data_34350 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34350 _Entry.Title ; Gga-AvBD11 (Avian beta-defensin 11 from Gallus gallus) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-08 _Entry.Accession_date 2019-01-08 _Entry.Last_release_date 2019-12-11 _Entry.Original_release_date 2019-12-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34350 stop_ 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 H. Meudal H. . . . 34350 2 K. Loth K. . . . 34350 3 A. Delmas A. F. . . 34350 4 C. Landon C. . . . 34350 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34350 'avian egg' . 34350 defensin . 34350 'double beta-defensin' . 34350 'new fold' . 34350 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34350 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 74 34350 '1H chemical shifts' 556 34350 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 . . 2020-08-17 2019-01-08 update BMRB 'update entry citation' 34350 1 . . 2019-12-13 2019-01-08 original author 'original release' 34350 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6QEU . 34350 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34350 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31871151 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure, function, and evolution of Gga-AvBD11, the archetype of a structural avian-double-beta-defensin family ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 1 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 337 _Citation.Page_last 345 _Citation.Year 2020 _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 N. Guyot N. . . . 34350 1 2 H. Meudal H. . . . 34350 1 3 S. Trapp S. . . . 34350 1 4 S. Iochmann S. . . . 34350 1 5 A. Silvestre A. . . . 34350 1 6 G. Jousset G. . . . 34350 1 7 V. Labas V. . . . 34350 1 8 P. Reverdiau P. . . . 34350 1 9 K. Loth K. . . . 34350 1 10 V. Herve V. . . . 34350 1 11 V. Aucagne V. . . . 34350 1 12 A. Delmas A. F. . . 34350 1 13 S. Rehault-Godbert S. . . . 34350 1 14 C. Landon C. . . . 34350 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34350 _Assembly.ID 1 _Assembly.Name Gallinacin-11 _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 . . . . . . 34350 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_asym_ID_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_asym_ID_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 8 8 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 34350 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 34350 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 34350 1 4 disulfide single . 1 . 1 CYS 49 49 SG . 1 . 1 CYS 78 78 SG . . . . . . . . . . . . 34350 1 5 disulfide single . 1 . 1 CYS 56 56 SG . 1 . 1 CYS 71 71 SG . . . . . . . . . . . . 34350 1 6 disulfide single . 1 . 1 CYS 63 63 SG . 1 . 1 CYS 79 79 SG . . . . . . . . . . . . 34350 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34350 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_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 ; LPRDTSRCVGYHGYCIRSKV CPKPFAAFGTCSWRQKTCCV DTTSDFHTCQDKGGHCVSPK IRCLEEQLGLCPLKRWTCCK EI ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9304.899 _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 'Beta-defensin 11' common 34350 1 Gal-11 common 34350 1 VMOII common 34350 1 'Vitelline membrane outer layer protein 2' common 34350 1 'Vitelline membrane outer layer protein II' common 34350 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 . LEU . 34350 1 2 . PRO . 34350 1 3 . ARG . 34350 1 4 . ASP . 34350 1 5 . THR . 34350 1 6 . SER . 34350 1 7 . ARG . 34350 1 8 . CYS . 34350 1 9 . VAL . 34350 1 10 . GLY . 34350 1 11 . TYR . 34350 1 12 . HIS . 34350 1 13 . GLY . 34350 1 14 . TYR . 34350 1 15 . CYS . 34350 1 16 . ILE . 34350 1 17 . ARG . 34350 1 18 . SER . 34350 1 19 . LYS . 34350 1 20 . VAL . 34350 1 21 . CYS . 34350 1 22 . PRO . 34350 1 23 . LYS . 34350 1 24 . PRO . 34350 1 25 . PHE . 34350 1 26 . ALA . 34350 1 27 . ALA . 34350 1 28 . PHE . 34350 1 29 . GLY . 34350 1 30 . THR . 34350 1 31 . CYS . 34350 1 32 . SER . 34350 1 33 . TRP . 34350 1 34 . ARG . 34350 1 35 . GLN . 34350 1 36 . LYS . 34350 1 37 . THR . 34350 1 38 . CYS . 34350 1 39 . CYS . 34350 1 40 . VAL . 34350 1 41 . ASP . 34350 1 42 . THR . 34350 1 43 . THR . 34350 1 44 . SER . 34350 1 45 . ASP . 34350 1 46 . PHE . 34350 1 47 . HIS . 34350 1 48 . THR . 34350 1 49 . CYS . 34350 1 50 . GLN . 34350 1 51 . ASP . 34350 1 52 . LYS . 34350 1 53 . GLY . 34350 1 54 . GLY . 34350 1 55 . HIS . 34350 1 56 . CYS . 34350 1 57 . VAL . 34350 1 58 . SER . 34350 1 59 . PRO . 34350 1 60 . LYS . 34350 1 61 . ILE . 34350 1 62 . ARG . 34350 1 63 . CYS . 34350 1 64 . LEU . 34350 1 65 . GLU . 34350 1 66 . GLU . 34350 1 67 . GLN . 34350 1 68 . LEU . 34350 1 69 . GLY . 34350 1 70 . LEU . 34350 1 71 . CYS . 34350 1 72 . PRO . 34350 1 73 . LEU . 34350 1 74 . LYS . 34350 1 75 . ARG . 34350 1 76 . TRP . 34350 1 77 . THR . 34350 1 78 . CYS . 34350 1 79 . CYS . 34350 1 80 . LYS . 34350 1 81 . GLU . 34350 1 82 . ILE . 34350 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 . LEU 1 1 34350 1 . PRO 2 2 34350 1 . ARG 3 3 34350 1 . ASP 4 4 34350 1 . THR 5 5 34350 1 . SER 6 6 34350 1 . ARG 7 7 34350 1 . CYS 8 8 34350 1 . VAL 9 9 34350 1 . GLY 10 10 34350 1 . TYR 11 11 34350 1 . HIS 12 12 34350 1 . GLY 13 13 34350 1 . TYR 14 14 34350 1 . CYS 15 15 34350 1 . ILE 16 16 34350 1 . ARG 17 17 34350 1 . SER 18 18 34350 1 . LYS 19 19 34350 1 . VAL 20 20 34350 1 . CYS 21 21 34350 1 . PRO 22 22 34350 1 . LYS 23 23 34350 1 . PRO 24 24 34350 1 . PHE 25 25 34350 1 . ALA 26 26 34350 1 . ALA 27 27 34350 1 . PHE 28 28 34350 1 . GLY 29 29 34350 1 . THR 30 30 34350 1 . CYS 31 31 34350 1 . SER 32 32 34350 1 . TRP 33 33 34350 1 . ARG 34 34 34350 1 . GLN 35 35 34350 1 . LYS 36 36 34350 1 . THR 37 37 34350 1 . CYS 38 38 34350 1 . CYS 39 39 34350 1 . VAL 40 40 34350 1 . ASP 41 41 34350 1 . THR 42 42 34350 1 . THR 43 43 34350 1 . SER 44 44 34350 1 . ASP 45 45 34350 1 . PHE 46 46 34350 1 . HIS 47 47 34350 1 . THR 48 48 34350 1 . CYS 49 49 34350 1 . GLN 50 50 34350 1 . ASP 51 51 34350 1 . LYS 52 52 34350 1 . GLY 53 53 34350 1 . GLY 54 54 34350 1 . HIS 55 55 34350 1 . CYS 56 56 34350 1 . VAL 57 57 34350 1 . SER 58 58 34350 1 . PRO 59 59 34350 1 . LYS 60 60 34350 1 . ILE 61 61 34350 1 . ARG 62 62 34350 1 . CYS 63 63 34350 1 . LEU 64 64 34350 1 . GLU 65 65 34350 1 . GLU 66 66 34350 1 . GLN 67 67 34350 1 . LEU 68 68 34350 1 . GLY 69 69 34350 1 . LEU 70 70 34350 1 . CYS 71 71 34350 1 . PRO 72 72 34350 1 . LEU 73 73 34350 1 . LYS 74 74 34350 1 . ARG 75 75 34350 1 . TRP 76 76 34350 1 . THR 77 77 34350 1 . CYS 78 78 34350 1 . CYS 79 79 34350 1 . LYS 80 80 34350 1 . GLU 81 81 34350 1 . ILE 82 82 34350 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 34350 _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 . 9031 organism . 'Gallus gallus' Chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 34350 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 34350 _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' . . . . . . . . . . . . . . . . 34350 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34350 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.08 mM [1-82]Gga-AvBD11, 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 [1-82]Gga-AvBD11 'natural abundance' . . 1 $entity_1 . . 1.08 . . mM . . . . 34350 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34350 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0 . mM 34350 1 pH 4.5 . pH 34350 1 pressure 1 . atm 34350 1 temperature 298 . K 34350 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34350 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34350 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34350 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34350 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34350 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34350 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34350 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34350 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34350 3 . 'peak picking' 34350 3 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 34350 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34350 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'AVANCE III HD' . 700 . . . 34350 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 34350 _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 . . . . . . . . . . . . . . . . 34350 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34350 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34350 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34350 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 34350 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 . . . . . 34350 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34350 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34350 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 34350 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 34350 1 2 '2D 1H-1H NOESY' . . . 34350 1 3 '2D 1H-15N HSQC' . . . 34350 1 4 '2D 1H-13C HSQC' . . . 34350 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 LEU HA H 1 4.283 0.000 . 1 . . . . A 1 LEU HA . 34350 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.656 0.000 . 1 . . . . A 1 LEU HB2 . 34350 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.455 0.000 . 1 . . . . A 1 LEU HB3 . 34350 1 4 . 1 . 1 1 1 LEU HG H 1 1.620 0.000 . 1 . . . . A 1 LEU HG . 34350 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.881 0.000 . 1 . . . . A 1 LEU HD11 . 34350 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.881 0.000 . 1 . . . . A 1 LEU HD12 . 34350 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.881 0.000 . 1 . . . . A 1 LEU HD13 . 34350 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.887 0.000 . 1 . . . . A 1 LEU HD21 . 34350 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.887 0.000 . 1 . . . . A 1 LEU HD22 . 34350 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.887 0.000 . 1 . . . . A 1 LEU HD23 . 34350 1 11 . 1 . 1 2 2 PRO HA H 1 4.027 0.000 . 1 . . . . A 2 PRO HA . 34350 1 12 . 1 . 1 2 2 PRO HB2 H 1 1.548 0.000 . 1 . . . . A 2 PRO HB2 . 34350 1 13 . 1 . 1 2 2 PRO HB3 H 1 0.765 0.000 . 1 . . . . A 2 PRO HB3 . 34350 1 14 . 1 . 1 2 2 PRO HG2 H 1 1.317 0.000 . 1 . . . . A 2 PRO HG2 . 34350 1 15 . 1 . 1 2 2 PRO HG3 H 1 1.656 0.000 . 1 . . . . A 2 PRO HG3 . 34350 1 16 . 1 . 1 2 2 PRO HD2 H 1 3.215 0.000 . 1 . . . . A 2 PRO HD2 . 34350 1 17 . 1 . 1 2 2 PRO HD3 H 1 3.726 0.000 . 1 . . . . A 2 PRO HD3 . 34350 1 18 . 1 . 1 3 3 ARG H H 1 7.471 0.000 . 1 . . . . A 3 ARG H . 34350 1 19 . 1 . 1 3 3 ARG HA H 1 3.956 0.000 . 1 . . . . A 3 ARG HA . 34350 1 20 . 1 . 1 3 3 ARG HB2 H 1 1.904 0.000 . 1 . . . . A 3 ARG HB2 . 34350 1 21 . 1 . 1 3 3 ARG HB3 H 1 1.786 0.000 . 1 . . . . A 3 ARG HB3 . 34350 1 22 . 1 . 1 3 3 ARG HG2 H 1 1.657 0.000 . 1 . . . . A 3 ARG HG2 . 34350 1 23 . 1 . 1 3 3 ARG HG3 H 1 1.656 0.000 . 1 . . . . A 3 ARG HG3 . 34350 1 24 . 1 . 1 3 3 ARG HD2 H 1 3.273 0.000 . 1 . . . . A 3 ARG HD2 . 34350 1 25 . 1 . 1 3 3 ARG HD3 H 1 3.273 0.000 . 1 . . . . A 3 ARG HD3 . 34350 1 26 . 1 . 1 3 3 ARG HE H 1 7.282 0.000 . 1 . . . . A 3 ARG HE . 34350 1 27 . 1 . 1 4 4 ASP H H 1 8.464 0.000 . 1 . . . . A 4 ASP H . 34350 1 28 . 1 . 1 4 4 ASP HA H 1 4.264 0.000 . 1 . . . . A 4 ASP HA . 34350 1 29 . 1 . 1 4 4 ASP HB2 H 1 2.746 0.000 . 1 . . . . A 4 ASP HB2 . 34350 1 30 . 1 . 1 4 4 ASP HB3 H 1 2.530 0.000 . 1 . . . . A 4 ASP HB3 . 34350 1 31 . 1 . 1 4 4 ASP N N 15 117.439 0.000 . 1 . . . . A 4 ASP N . 34350 1 32 . 1 . 1 5 5 THR H H 1 7.474 0.000 . 1 . . . . A 5 THR H . 34350 1 33 . 1 . 1 5 5 THR HA H 1 3.955 0.000 . 1 . . . . A 5 THR HA . 34350 1 34 . 1 . 1 5 5 THR HB H 1 4.101 0.000 . 1 . . . . A 5 THR HB . 34350 1 35 . 1 . 1 5 5 THR HG21 H 1 1.266 0.000 . 1 . . . . A 5 THR HG21 . 34350 1 36 . 1 . 1 5 5 THR HG22 H 1 1.266 0.000 . 1 . . . . A 5 THR HG22 . 34350 1 37 . 1 . 1 5 5 THR HG23 H 1 1.266 0.000 . 1 . . . . A 5 THR HG23 . 34350 1 38 . 1 . 1 5 5 THR N N 15 119.181 0.000 . 1 . . . . A 5 THR N . 34350 1 39 . 1 . 1 6 6 SER H H 1 8.220 0.000 . 1 . . . . A 6 SER H . 34350 1 40 . 1 . 1 6 6 SER HA H 1 3.928 0.000 . 1 . . . . A 6 SER HA . 34350 1 41 . 1 . 1 6 6 SER HB2 H 1 3.824 0.000 . 1 . . . . A 6 SER HB2 . 34350 1 42 . 1 . 1 6 6 SER HB3 H 1 3.824 0.000 . 1 . . . . A 6 SER HB3 . 34350 1 43 . 1 . 1 6 6 SER N N 15 115.339 0.000 . 1 . . . . A 6 SER N . 34350 1 44 . 1 . 1 7 7 ARG H H 1 7.796 0.000 . 1 . . . . A 7 ARG H . 34350 1 45 . 1 . 1 7 7 ARG HA H 1 3.979 0.000 . 1 . . . . A 7 ARG HA . 34350 1 46 . 1 . 1 7 7 ARG HB2 H 1 1.950 0.000 . 1 . . . . A 7 ARG HB2 . 34350 1 47 . 1 . 1 7 7 ARG HB3 H 1 1.950 0.000 . 1 . . . . A 7 ARG HB3 . 34350 1 48 . 1 . 1 7 7 ARG HG2 H 1 1.626 0.000 . 1 . . . . A 7 ARG HG2 . 34350 1 49 . 1 . 1 7 7 ARG HG3 H 1 1.730 0.000 . 1 . . . . A 7 ARG HG3 . 34350 1 50 . 1 . 1 7 7 ARG HD2 H 1 3.220 0.000 . 1 . . . . A 7 ARG HD2 . 34350 1 51 . 1 . 1 7 7 ARG HD3 H 1 3.220 0.000 . 1 . . . . A 7 ARG HD3 . 34350 1 52 . 1 . 1 7 7 ARG HE H 1 7.279 0.000 . 1 . . . . A 7 ARG HE . 34350 1 53 . 1 . 1 7 7 ARG N N 15 123.284 0.000 . 1 . . . . A 7 ARG N . 34350 1 54 . 1 . 1 8 8 CYS H H 1 8.167 0.000 . 1 . . . . A 8 CYS H . 34350 1 55 . 1 . 1 8 8 CYS HA H 1 4.344 0.000 . 1 . . . . A 8 CYS HA . 34350 1 56 . 1 . 1 8 8 CYS HB2 H 1 3.020 0.000 . 1 . . . . A 8 CYS HB2 . 34350 1 57 . 1 . 1 8 8 CYS HB3 H 1 3.092 0.000 . 1 . . . . A 8 CYS HB3 . 34350 1 58 . 1 . 1 8 8 CYS N N 15 119.225 0.000 . 1 . . . . A 8 CYS N . 34350 1 59 . 1 . 1 9 9 VAL H H 1 8.518 0.000 . 1 . . . . A 9 VAL H . 34350 1 60 . 1 . 1 9 9 VAL HA H 1 3.806 0.000 . 1 . . . . A 9 VAL HA . 34350 1 61 . 1 . 1 9 9 VAL HB H 1 2.094 0.000 . 1 . . . . A 9 VAL HB . 34350 1 62 . 1 . 1 9 9 VAL HG11 H 1 0.917 0.000 . 1 . . . . A 9 VAL HG11 . 34350 1 63 . 1 . 1 9 9 VAL HG12 H 1 0.917 0.000 . 1 . . . . A 9 VAL HG12 . 34350 1 64 . 1 . 1 9 9 VAL HG13 H 1 0.917 0.000 . 1 . . . . A 9 VAL HG13 . 34350 1 65 . 1 . 1 9 9 VAL HG21 H 1 0.968 0.000 . 1 . . . . A 9 VAL HG21 . 34350 1 66 . 1 . 1 9 9 VAL HG22 H 1 0.968 0.000 . 1 . . . . A 9 VAL HG22 . 34350 1 67 . 1 . 1 9 9 VAL HG23 H 1 0.968 0.000 . 1 . . . . A 9 VAL HG23 . 34350 1 68 . 1 . 1 9 9 VAL N N 15 118.108 0.000 . 1 . . . . A 9 VAL N . 34350 1 69 . 1 . 1 10 10 GLY H H 1 8.018 0.000 . 1 . . . . A 10 GLY H . 34350 1 70 . 1 . 1 10 10 GLY HA2 H 1 3.818 0.000 . 1 . . . . A 10 GLY HA2 . 34350 1 71 . 1 . 1 10 10 GLY HA3 H 1 3.817 0.000 . 1 . . . . A 10 GLY HA3 . 34350 1 72 . 1 . 1 10 10 GLY N N 15 111.387 0.000 . 1 . . . . A 10 GLY N . 34350 1 73 . 1 . 1 11 11 TYR H H 1 7.422 0.000 . 1 . . . . A 11 TYR H . 34350 1 74 . 1 . 1 11 11 TYR HA H 1 4.629 0.000 . 1 . . . . A 11 TYR HA . 34350 1 75 . 1 . 1 11 11 TYR HB2 H 1 3.361 0.000 . 1 . . . . A 11 TYR HB2 . 34350 1 76 . 1 . 1 11 11 TYR HB3 H 1 2.841 0.000 . 1 . . . . A 11 TYR HB3 . 34350 1 77 . 1 . 1 11 11 TYR HD1 H 1 7.178 0.000 . 1 . . . . A 11 TYR HD1 . 34350 1 78 . 1 . 1 11 11 TYR HD2 H 1 7.178 0.000 . 1 . . . . A 11 TYR HD2 . 34350 1 79 . 1 . 1 11 11 TYR HE1 H 1 6.790 0.000 . 1 . . . . A 11 TYR HE1 . 34350 1 80 . 1 . 1 11 11 TYR HE2 H 1 6.790 0.000 . 1 . . . . A 11 TYR HE2 . 34350 1 81 . 1 . 1 11 11 TYR N N 15 119.215 0.000 . 1 . . . . A 11 TYR N . 34350 1 82 . 1 . 1 12 12 HIS H H 1 8.226 0.000 . 1 . . . . A 12 HIS H . 34350 1 83 . 1 . 1 12 12 HIS HA H 1 4.412 0.000 . 1 . . . . A 12 HIS HA . 34350 1 84 . 1 . 1 12 12 HIS HB2 H 1 3.567 0.000 . 1 . . . . A 12 HIS HB2 . 34350 1 85 . 1 . 1 12 12 HIS HB3 H 1 3.590 0.000 . 1 . . . . A 12 HIS HB3 . 34350 1 86 . 1 . 1 12 12 HIS HD2 H 1 7.243 0.000 . 1 . . . . A 12 HIS HD2 . 34350 1 87 . 1 . 1 12 12 HIS HE1 H 1 8.493 0.000 . 1 . . . . A 12 HIS HE1 . 34350 1 88 . 1 . 1 12 12 HIS N N 15 113.471 0.000 . 1 . . . . A 12 HIS N . 34350 1 89 . 1 . 1 13 13 GLY H H 1 8.308 0.000 . 1 . . . . A 13 GLY H . 34350 1 90 . 1 . 1 13 13 GLY HA2 H 1 4.808 0.000 . 1 . . . . A 13 GLY HA2 . 34350 1 91 . 1 . 1 13 13 GLY HA3 H 1 3.591 0.000 . 1 . . . . A 13 GLY HA3 . 34350 1 92 . 1 . 1 13 13 GLY N N 15 106.705 0.000 . 1 . . . . A 13 GLY N . 34350 1 93 . 1 . 1 14 14 TYR H H 1 8.574 0.000 . 1 . . . . A 14 TYR H . 34350 1 94 . 1 . 1 14 14 TYR HA H 1 4.840 0.000 . 1 . . . . A 14 TYR HA . 34350 1 95 . 1 . 1 14 14 TYR HB2 H 1 2.814 0.000 . 1 . . . . A 14 TYR HB2 . 34350 1 96 . 1 . 1 14 14 TYR HB3 H 1 2.814 0.000 . 1 . . . . A 14 TYR HB3 . 34350 1 97 . 1 . 1 14 14 TYR HD1 H 1 6.770 0.000 . 1 . . . . A 14 TYR HD1 . 34350 1 98 . 1 . 1 14 14 TYR HD2 H 1 6.770 0.000 . 1 . . . . A 14 TYR HD2 . 34350 1 99 . 1 . 1 14 14 TYR HE1 H 1 5.931 0.000 . 1 . . . . A 14 TYR HE1 . 34350 1 100 . 1 . 1 14 14 TYR HE2 H 1 5.931 0.000 . 1 . . . . A 14 TYR HE2 . 34350 1 101 . 1 . 1 14 14 TYR N N 15 115.781 0.000 . 1 . . . . A 14 TYR N . 34350 1 102 . 1 . 1 15 15 CYS H H 1 8.544 0.000 . 1 . . . . A 15 CYS H . 34350 1 103 . 1 . 1 15 15 CYS HA H 1 5.484 0.000 . 1 . . . . A 15 CYS HA . 34350 1 104 . 1 . 1 15 15 CYS HB2 H 1 2.509 0.000 . 1 . . . . A 15 CYS HB2 . 34350 1 105 . 1 . 1 15 15 CYS HB3 H 1 2.874 0.000 . 1 . . . . A 15 CYS HB3 . 34350 1 106 . 1 . 1 15 15 CYS N N 15 120.366 0.000 . 1 . . . . A 15 CYS N . 34350 1 107 . 1 . 1 16 16 ILE H H 1 9.266 0.000 . 1 . . . . A 16 ILE H . 34350 1 108 . 1 . 1 16 16 ILE HA H 1 4.826 0.000 . 1 . . . . A 16 ILE HA . 34350 1 109 . 1 . 1 16 16 ILE HB H 1 1.906 0.000 . 1 . . . . A 16 ILE HB . 34350 1 110 . 1 . 1 16 16 ILE HG12 H 1 0.976 0.000 . 1 . . . . A 16 ILE HG12 . 34350 1 111 . 1 . 1 16 16 ILE HG13 H 1 1.567 0.000 . 1 . . . . A 16 ILE HG13 . 34350 1 112 . 1 . 1 16 16 ILE HG21 H 1 0.837 0.000 . 1 . . . . A 16 ILE HG21 . 34350 1 113 . 1 . 1 16 16 ILE HG22 H 1 0.837 0.000 . 1 . . . . A 16 ILE HG22 . 34350 1 114 . 1 . 1 16 16 ILE HG23 H 1 0.837 0.000 . 1 . . . . A 16 ILE HG23 . 34350 1 115 . 1 . 1 16 16 ILE HD11 H 1 0.763 0.000 . 1 . . . . A 16 ILE HD11 . 34350 1 116 . 1 . 1 16 16 ILE HD12 H 1 0.763 0.000 . 1 . . . . A 16 ILE HD12 . 34350 1 117 . 1 . 1 16 16 ILE HD13 H 1 0.763 0.000 . 1 . . . . A 16 ILE HD13 . 34350 1 118 . 1 . 1 16 16 ILE N N 15 119.951 0.000 . 1 . . . . A 16 ILE N . 34350 1 119 . 1 . 1 17 17 ARG H H 1 8.748 0.000 . 1 . . . . A 17 ARG H . 34350 1 120 . 1 . 1 17 17 ARG HA H 1 4.426 0.000 . 1 . . . . A 17 ARG HA . 34350 1 121 . 1 . 1 17 17 ARG HB2 H 1 1.972 0.000 . 1 . . . . A 17 ARG HB2 . 34350 1 122 . 1 . 1 17 17 ARG HB3 H 1 1.720 0.000 . 1 . . . . A 17 ARG HB3 . 34350 1 123 . 1 . 1 17 17 ARG HG2 H 1 1.644 0.000 . 1 . . . . A 17 ARG HG2 . 34350 1 124 . 1 . 1 17 17 ARG HG3 H 1 1.644 0.000 . 1 . . . . A 17 ARG HG3 . 34350 1 125 . 1 . 1 17 17 ARG HD2 H 1 3.244 0.000 . 1 . . . . A 17 ARG HD2 . 34350 1 126 . 1 . 1 17 17 ARG HD3 H 1 3.244 0.000 . 1 . . . . A 17 ARG HD3 . 34350 1 127 . 1 . 1 17 17 ARG HE H 1 7.246 0.000 . 1 . . . . A 17 ARG HE . 34350 1 128 . 1 . 1 17 17 ARG N N 15 123.429 0.000 . 1 . . . . A 17 ARG N . 34350 1 129 . 1 . 1 18 18 SER H H 1 7.547 0.000 . 1 . . . . A 18 SER H . 34350 1 130 . 1 . 1 18 18 SER HA H 1 4.418 0.000 . 1 . . . . A 18 SER HA . 34350 1 131 . 1 . 1 18 18 SER HB2 H 1 3.995 0.000 . 1 . . . . A 18 SER HB2 . 34350 1 132 . 1 . 1 18 18 SER HB3 H 1 3.736 0.000 . 1 . . . . A 18 SER HB3 . 34350 1 133 . 1 . 1 18 18 SER N N 15 114.746 0.000 . 1 . . . . A 18 SER N . 34350 1 134 . 1 . 1 19 19 LYS H H 1 8.361 0.000 . 1 . . . . A 19 LYS H . 34350 1 135 . 1 . 1 19 19 LYS HA H 1 4.258 0.000 . 1 . . . . A 19 LYS HA . 34350 1 136 . 1 . 1 19 19 LYS HB2 H 1 1.746 0.000 . 1 . . . . A 19 LYS HB2 . 34350 1 137 . 1 . 1 19 19 LYS HB3 H 1 1.922 0.000 . 1 . . . . A 19 LYS HB3 . 34350 1 138 . 1 . 1 19 19 LYS HG2 H 1 1.426 0.000 . 1 . . . . A 19 LYS HG2 . 34350 1 139 . 1 . 1 19 19 LYS HG3 H 1 1.506 0.000 . 1 . . . . A 19 LYS HG3 . 34350 1 140 . 1 . 1 19 19 LYS HD2 H 1 1.630 0.000 . 1 . . . . A 19 LYS HD2 . 34350 1 141 . 1 . 1 19 19 LYS HD3 H 1 1.630 0.000 . 1 . . . . A 19 LYS HD3 . 34350 1 142 . 1 . 1 19 19 LYS HE2 H 1 2.965 0.000 . 1 . . . . A 19 LYS HE2 . 34350 1 143 . 1 . 1 19 19 LYS HE3 H 1 2.965 0.000 . 1 . . . . A 19 LYS HE3 . 34350 1 144 . 1 . 1 19 19 LYS N N 15 119.931 0.000 . 1 . . . . A 19 LYS N . 34350 1 145 . 1 . 1 20 20 VAL H H 1 7.672 0.000 . 1 . . . . A 20 VAL H . 34350 1 146 . 1 . 1 20 20 VAL HA H 1 4.254 0.000 . 1 . . . . A 20 VAL HA . 34350 1 147 . 1 . 1 20 20 VAL HB H 1 1.915 0.000 . 1 . . . . A 20 VAL HB . 34350 1 148 . 1 . 1 20 20 VAL HG11 H 1 0.834 0.000 . 1 . . . . A 20 VAL HG11 . 34350 1 149 . 1 . 1 20 20 VAL HG12 H 1 0.834 0.000 . 1 . . . . A 20 VAL HG12 . 34350 1 150 . 1 . 1 20 20 VAL HG13 H 1 0.834 0.000 . 1 . . . . A 20 VAL HG13 . 34350 1 151 . 1 . 1 20 20 VAL HG21 H 1 0.866 0.000 . 1 . . . . A 20 VAL HG21 . 34350 1 152 . 1 . 1 20 20 VAL HG22 H 1 0.866 0.000 . 1 . . . . A 20 VAL HG22 . 34350 1 153 . 1 . 1 20 20 VAL HG23 H 1 0.866 0.000 . 1 . . . . A 20 VAL HG23 . 34350 1 154 . 1 . 1 20 20 VAL N N 15 116.065 0.000 . 1 . . . . A 20 VAL N . 34350 1 155 . 1 . 1 21 21 CYS H H 1 8.670 0.000 . 1 . . . . A 21 CYS H . 34350 1 156 . 1 . 1 21 21 CYS HA H 1 4.674 0.000 . 1 . . . . A 21 CYS HA . 34350 1 157 . 1 . 1 21 21 CYS HB2 H 1 2.539 0.000 . 1 . . . . A 21 CYS HB2 . 34350 1 158 . 1 . 1 21 21 CYS HB3 H 1 2.539 0.000 . 1 . . . . A 21 CYS HB3 . 34350 1 159 . 1 . 1 21 21 CYS N N 15 124.414 0.000 . 1 . . . . A 21 CYS N . 34350 1 160 . 1 . 1 22 22 PRO HA H 1 4.560 0.000 . 1 . . . . A 22 PRO HA . 34350 1 161 . 1 . 1 22 22 PRO HB2 H 1 2.216 0.000 . 1 . . . . A 22 PRO HB2 . 34350 1 162 . 1 . 1 22 22 PRO HB3 H 1 2.009 0.000 . 1 . . . . A 22 PRO HB3 . 34350 1 163 . 1 . 1 22 22 PRO HG2 H 1 2.179 0.000 . 1 . . . . A 22 PRO HG2 . 34350 1 164 . 1 . 1 22 22 PRO HG3 H 1 2.056 0.000 . 1 . . . . A 22 PRO HG3 . 34350 1 165 . 1 . 1 22 22 PRO HD2 H 1 3.657 0.000 . 1 . . . . A 22 PRO HD2 . 34350 1 166 . 1 . 1 22 22 PRO HD3 H 1 3.762 0.000 . 1 . . . . A 22 PRO HD3 . 34350 1 167 . 1 . 1 23 23 LYS H H 1 8.549 0.000 . 1 . . . . A 23 LYS H . 34350 1 168 . 1 . 1 23 23 LYS HA H 1 4.428 0.000 . 1 . . . . A 23 LYS HA . 34350 1 169 . 1 . 1 23 23 LYS HB2 H 1 1.774 0.000 . 1 . . . . A 23 LYS HB2 . 34350 1 170 . 1 . 1 23 23 LYS HB3 H 1 1.774 0.000 . 1 . . . . A 23 LYS HB3 . 34350 1 171 . 1 . 1 23 23 LYS HG2 H 1 1.486 0.000 . 1 . . . . A 23 LYS HG2 . 34350 1 172 . 1 . 1 23 23 LYS HG3 H 1 1.486 0.000 . 1 . . . . A 23 LYS HG3 . 34350 1 173 . 1 . 1 23 23 LYS HD2 H 1 1.623 0.000 . 1 . . . . A 23 LYS HD2 . 34350 1 174 . 1 . 1 23 23 LYS HD3 H 1 1.623 0.000 . 1 . . . . A 23 LYS HD3 . 34350 1 175 . 1 . 1 23 23 LYS HE2 H 1 3.005 0.000 . 1 . . . . A 23 LYS HE2 . 34350 1 176 . 1 . 1 23 23 LYS HE3 H 1 3.005 0.000 . 1 . . . . A 23 LYS HE3 . 34350 1 177 . 1 . 1 23 23 LYS N N 15 123.189 0.000 . 1 . . . . A 23 LYS N . 34350 1 178 . 1 . 1 24 24 PRO HA H 1 4.593 0.000 . 1 . . . . A 24 PRO HA . 34350 1 179 . 1 . 1 24 24 PRO HB2 H 1 1.159 0.000 . 1 . . . . A 24 PRO HB2 . 34350 1 180 . 1 . 1 24 24 PRO HB3 H 1 1.794 0.000 . 1 . . . . A 24 PRO HB3 . 34350 1 181 . 1 . 1 24 24 PRO HG2 H 1 2.344 0.000 . 1 . . . . A 24 PRO HG2 . 34350 1 182 . 1 . 1 24 24 PRO HG3 H 1 1.928 0.000 . 1 . . . . A 24 PRO HG3 . 34350 1 183 . 1 . 1 24 24 PRO HD2 H 1 3.277 0.000 . 1 . . . . A 24 PRO HD2 . 34350 1 184 . 1 . 1 24 24 PRO HD3 H 1 3.444 0.000 . 1 . . . . A 24 PRO HD3 . 34350 1 185 . 1 . 1 25 25 PHE H H 1 9.374 0.000 . 1 . . . . A 25 PHE H . 34350 1 186 . 1 . 1 25 25 PHE HA H 1 4.698 0.000 . 1 . . . . A 25 PHE HA . 34350 1 187 . 1 . 1 25 25 PHE HB2 H 1 3.439 0.000 . 1 . . . . A 25 PHE HB2 . 34350 1 188 . 1 . 1 25 25 PHE HB3 H 1 2.716 0.000 . 1 . . . . A 25 PHE HB3 . 34350 1 189 . 1 . 1 25 25 PHE HD1 H 1 7.052 0.000 . 1 . . . . A 25 PHE HD1 . 34350 1 190 . 1 . 1 25 25 PHE HD2 H 1 7.052 0.000 . 1 . . . . A 25 PHE HD2 . 34350 1 191 . 1 . 1 25 25 PHE HE1 H 1 7.463 0.000 . 1 . . . . A 25 PHE HE1 . 34350 1 192 . 1 . 1 25 25 PHE HE2 H 1 7.463 0.000 . 1 . . . . A 25 PHE HE2 . 34350 1 193 . 1 . 1 25 25 PHE HZ H 1 7.354 0.000 . 1 . . . . A 25 PHE HZ . 34350 1 194 . 1 . 1 25 25 PHE N N 15 125.922 0.000 . 1 . . . . A 25 PHE N . 34350 1 195 . 1 . 1 26 26 ALA H H 1 9.125 0.000 . 1 . . . . A 26 ALA H . 34350 1 196 . 1 . 1 26 26 ALA HA H 1 4.617 0.000 . 1 . . . . A 26 ALA HA . 34350 1 197 . 1 . 1 26 26 ALA HB1 H 1 1.369 0.000 . 1 . . . . A 26 ALA HB1 . 34350 1 198 . 1 . 1 26 26 ALA HB2 H 1 1.369 0.000 . 1 . . . . A 26 ALA HB2 . 34350 1 199 . 1 . 1 26 26 ALA HB3 H 1 1.369 0.000 . 1 . . . . A 26 ALA HB3 . 34350 1 200 . 1 . 1 26 26 ALA N N 15 121.685 0.000 . 1 . . . . A 26 ALA N . 34350 1 201 . 1 . 1 27 27 ALA H H 1 8.300 0.000 . 1 . . . . A 27 ALA H . 34350 1 202 . 1 . 1 27 27 ALA HA H 1 4.760 0.000 . 1 . . . . A 27 ALA HA . 34350 1 203 . 1 . 1 27 27 ALA HB1 H 1 1.377 0.000 . 1 . . . . A 27 ALA HB1 . 34350 1 204 . 1 . 1 27 27 ALA HB2 H 1 1.377 0.000 . 1 . . . . A 27 ALA HB2 . 34350 1 205 . 1 . 1 27 27 ALA HB3 H 1 1.377 0.000 . 1 . . . . A 27 ALA HB3 . 34350 1 206 . 1 . 1 27 27 ALA N N 15 124.699 0.000 . 1 . . . . A 27 ALA N . 34350 1 207 . 1 . 1 28 28 PHE H H 1 9.256 0.000 . 1 . . . . A 28 PHE H . 34350 1 208 . 1 . 1 28 28 PHE HA H 1 4.629 0.000 . 1 . . . . A 28 PHE HA . 34350 1 209 . 1 . 1 28 28 PHE HB2 H 1 2.666 0.000 . 1 . . . . A 28 PHE HB2 . 34350 1 210 . 1 . 1 28 28 PHE HB3 H 1 2.897 0.000 . 1 . . . . A 28 PHE HB3 . 34350 1 211 . 1 . 1 28 28 PHE HD1 H 1 7.010 0.000 . 1 . . . . A 28 PHE HD1 . 34350 1 212 . 1 . 1 28 28 PHE HD2 H 1 7.010 0.000 . 1 . . . . A 28 PHE HD2 . 34350 1 213 . 1 . 1 28 28 PHE HE1 H 1 6.835 0.000 . 1 . . . . A 28 PHE HE1 . 34350 1 214 . 1 . 1 28 28 PHE HE2 H 1 6.835 0.000 . 1 . . . . A 28 PHE HE2 . 34350 1 215 . 1 . 1 28 28 PHE HZ H 1 6.869 0.000 . 1 . . . . A 28 PHE HZ . 34350 1 216 . 1 . 1 28 28 PHE N N 15 128.829 0.000 . 1 . . . . A 28 PHE N . 34350 1 217 . 1 . 1 29 29 GLY H H 1 8.220 0.000 . 1 . . . . A 29 GLY H . 34350 1 218 . 1 . 1 29 29 GLY HA2 H 1 4.257 0.000 . 1 . . . . A 29 GLY HA2 . 34350 1 219 . 1 . 1 29 29 GLY HA3 H 1 3.747 0.000 . 1 . . . . A 29 GLY HA3 . 34350 1 220 . 1 . 1 29 29 GLY N N 15 109.865 0.000 . 1 . . . . A 29 GLY N . 34350 1 221 . 1 . 1 30 30 THR H H 1 8.073 0.000 . 1 . . . . A 30 THR H . 34350 1 222 . 1 . 1 30 30 THR HA H 1 4.997 0.000 . 1 . . . . A 30 THR HA . 34350 1 223 . 1 . 1 30 30 THR HB H 1 4.485 0.000 . 1 . . . . A 30 THR HB . 34350 1 224 . 1 . 1 30 30 THR HG21 H 1 1.050 0.000 . 1 . . . . A 30 THR HG21 . 34350 1 225 . 1 . 1 30 30 THR HG22 H 1 1.050 0.000 . 1 . . . . A 30 THR HG22 . 34350 1 226 . 1 . 1 30 30 THR HG23 H 1 1.050 0.000 . 1 . . . . A 30 THR HG23 . 34350 1 227 . 1 . 1 30 30 THR N N 15 110.363 0.000 . 1 . . . . A 30 THR N . 34350 1 228 . 1 . 1 31 31 CYS H H 1 7.831 0.000 . 1 . . . . A 31 CYS H . 34350 1 229 . 1 . 1 31 31 CYS HA H 1 4.316 0.000 . 1 . . . . A 31 CYS HA . 34350 1 230 . 1 . 1 31 31 CYS HB3 H 1 3.018 0.000 . 1 . . . . A 31 CYS HB3 . 34350 1 231 . 1 . 1 31 31 CYS N N 15 111.581 0.000 . 1 . . . . A 31 CYS N . 34350 1 232 . 1 . 1 32 32 SER H H 1 8.205 0.000 . 1 . . . . A 32 SER H . 34350 1 233 . 1 . 1 32 32 SER HA H 1 4.138 0.000 . 1 . . . . A 32 SER HA . 34350 1 234 . 1 . 1 32 32 SER HB2 H 1 3.422 0.000 . 1 . . . . A 32 SER HB2 . 34350 1 235 . 1 . 1 32 32 SER HB3 H 1 3.592 0.000 . 1 . . . . A 32 SER HB3 . 34350 1 236 . 1 . 1 32 32 SER N N 15 112.387 0.000 . 1 . . . . A 32 SER N . 34350 1 237 . 1 . 1 33 33 TRP HA H 1 4.214 0.000 . 1 . . . . A 33 TRP HA . 34350 1 238 . 1 . 1 33 33 TRP HB2 H 1 3.248 0.000 . 1 . . . . A 33 TRP HB2 . 34350 1 239 . 1 . 1 33 33 TRP HB3 H 1 3.556 0.000 . 1 . . . . A 33 TRP HB3 . 34350 1 240 . 1 . 1 33 33 TRP HD1 H 1 7.246 0.000 . 1 . . . . A 33 TRP HD1 . 34350 1 241 . 1 . 1 33 33 TRP HE1 H 1 10.268 0.000 . 1 . . . . A 33 TRP HE1 . 34350 1 242 . 1 . 1 33 33 TRP HE3 H 1 7.587 0.000 . 1 . . . . A 33 TRP HE3 . 34350 1 243 . 1 . 1 33 33 TRP HZ2 H 1 7.584 0.000 . 1 . . . . A 33 TRP HZ2 . 34350 1 244 . 1 . 1 33 33 TRP HZ3 H 1 7.163 0.000 . 1 . . . . A 33 TRP HZ3 . 34350 1 245 . 1 . 1 33 33 TRP HH2 H 1 7.283 0.000 . 1 . . . . A 33 TRP HH2 . 34350 1 246 . 1 . 1 33 33 TRP NE1 N 15 129.143 0.000 . 1 . . . . A 33 TRP NE1 . 34350 1 247 . 1 . 1 34 34 ARG H H 1 9.222 0.000 . 1 . . . . A 34 ARG H . 34350 1 248 . 1 . 1 34 34 ARG HA H 1 3.576 0.000 . 1 . . . . A 34 ARG HA . 34350 1 249 . 1 . 1 34 34 ARG HB2 H 1 2.080 0.000 . 1 . . . . A 34 ARG HB2 . 34350 1 250 . 1 . 1 34 34 ARG HB3 H 1 2.321 0.000 . 1 . . . . A 34 ARG HB3 . 34350 1 251 . 1 . 1 34 34 ARG HG2 H 1 1.464 0.000 . 1 . . . . A 34 ARG HG2 . 34350 1 252 . 1 . 1 34 34 ARG HG3 H 1 1.602 0.000 . 1 . . . . A 34 ARG HG3 . 34350 1 253 . 1 . 1 34 34 ARG HD2 H 1 3.213 0.000 . 1 . . . . A 34 ARG HD2 . 34350 1 254 . 1 . 1 34 34 ARG HD3 H 1 3.213 0.000 . 1 . . . . A 34 ARG HD3 . 34350 1 255 . 1 . 1 34 34 ARG HE H 1 7.199 0.000 . 1 . . . . A 34 ARG HE . 34350 1 256 . 1 . 1 35 35 GLN H H 1 7.825 0.000 . 1 . . . . A 35 GLN H . 34350 1 257 . 1 . 1 35 35 GLN HA H 1 4.288 0.000 . 1 . . . . A 35 GLN HA . 34350 1 258 . 1 . 1 35 35 GLN HB2 H 1 2.093 0.000 . 1 . . . . A 35 GLN HB2 . 34350 1 259 . 1 . 1 35 35 GLN HB3 H 1 2.306 0.000 . 1 . . . . A 35 GLN HB3 . 34350 1 260 . 1 . 1 35 35 GLN HG2 H 1 2.506 0.000 . 1 . . . . A 35 GLN HG2 . 34350 1 261 . 1 . 1 35 35 GLN HG3 H 1 2.709 0.000 . 1 . . . . A 35 GLN HG3 . 34350 1 262 . 1 . 1 35 35 GLN HE21 H 1 7.604 0.000 . 1 . . . . A 35 GLN HE21 . 34350 1 263 . 1 . 1 35 35 GLN HE22 H 1 6.927 0.000 . 1 . . . . A 35 GLN HE22 . 34350 1 264 . 1 . 1 35 35 GLN N N 15 117.848 0.000 . 1 . . . . A 35 GLN N . 34350 1 265 . 1 . 1 36 36 LYS H H 1 8.203 0.000 . 1 . . . . A 36 LYS H . 34350 1 266 . 1 . 1 36 36 LYS HA H 1 4.743 0.000 . 1 . . . . A 36 LYS HA . 34350 1 267 . 1 . 1 36 36 LYS HB2 H 1 1.805 0.000 . 1 . . . . A 36 LYS HB2 . 34350 1 268 . 1 . 1 36 36 LYS HB3 H 1 1.181 0.000 . 1 . . . . A 36 LYS HB3 . 34350 1 269 . 1 . 1 36 36 LYS HG2 H 1 1.294 0.000 . 1 . . . . A 36 LYS HG2 . 34350 1 270 . 1 . 1 36 36 LYS HG3 H 1 1.294 0.000 . 1 . . . . A 36 LYS HG3 . 34350 1 271 . 1 . 1 36 36 LYS HD2 H 1 1.455 0.000 . 1 . . . . A 36 LYS HD2 . 34350 1 272 . 1 . 1 36 36 LYS HD3 H 1 1.455 0.000 . 1 . . . . A 36 LYS HD3 . 34350 1 273 . 1 . 1 36 36 LYS HE2 H 1 2.845 0.000 . 1 . . . . A 36 LYS HE2 . 34350 1 274 . 1 . 1 36 36 LYS HE3 H 1 2.788 0.000 . 1 . . . . A 36 LYS HE3 . 34350 1 275 . 1 . 1 36 36 LYS N N 15 117.058 0.000 . 1 . . . . A 36 LYS N . 34350 1 276 . 1 . 1 37 37 THR H H 1 9.017 0.000 . 1 . . . . A 37 THR H . 34350 1 277 . 1 . 1 37 37 THR HA H 1 4.183 0.000 . 1 . . . . A 37 THR HA . 34350 1 278 . 1 . 1 37 37 THR HB H 1 3.966 0.000 . 1 . . . . A 37 THR HB . 34350 1 279 . 1 . 1 37 37 THR HG21 H 1 1.072 0.000 . 1 . . . . A 37 THR HG21 . 34350 1 280 . 1 . 1 37 37 THR HG22 H 1 1.072 0.000 . 1 . . . . A 37 THR HG22 . 34350 1 281 . 1 . 1 37 37 THR HG23 H 1 1.072 0.000 . 1 . . . . A 37 THR HG23 . 34350 1 282 . 1 . 1 37 37 THR N N 15 121.552 0.000 . 1 . . . . A 37 THR N . 34350 1 283 . 1 . 1 38 38 CYS H H 1 7.754 0.000 . 1 . . . . A 38 CYS H . 34350 1 284 . 1 . 1 38 38 CYS HA H 1 4.841 0.000 . 1 . . . . A 38 CYS HA . 34350 1 285 . 1 . 1 38 38 CYS HB2 H 1 2.960 0.000 . 1 . . . . A 38 CYS HB2 . 34350 1 286 . 1 . 1 38 38 CYS HB3 H 1 2.430 0.000 . 1 . . . . A 38 CYS HB3 . 34350 1 287 . 1 . 1 38 38 CYS N N 15 124.648 0.000 . 1 . . . . A 38 CYS N . 34350 1 288 . 1 . 1 39 39 CYS H H 1 9.331 0.000 . 1 . . . . A 39 CYS H . 34350 1 289 . 1 . 1 39 39 CYS HA H 1 5.309 0.000 . 1 . . . . A 39 CYS HA . 34350 1 290 . 1 . 1 39 39 CYS HB2 H 1 2.500 0.000 . 1 . . . . A 39 CYS HB2 . 34350 1 291 . 1 . 1 39 39 CYS HB3 H 1 1.752 0.000 . 1 . . . . A 39 CYS HB3 . 34350 1 292 . 1 . 1 39 39 CYS N N 15 128.483 0.000 . 1 . . . . A 39 CYS N . 34350 1 293 . 1 . 1 40 40 VAL H H 1 9.177 0.000 . 1 . . . . A 40 VAL H . 34350 1 294 . 1 . 1 40 40 VAL HA H 1 4.646 0.000 . 1 . . . . A 40 VAL HA . 34350 1 295 . 1 . 1 40 40 VAL HB H 1 1.863 0.000 . 1 . . . . A 40 VAL HB . 34350 1 296 . 1 . 1 40 40 VAL HG11 H 1 0.806 0.000 . 1 . . . . A 40 VAL HG11 . 34350 1 297 . 1 . 1 40 40 VAL HG12 H 1 0.806 0.000 . 1 . . . . A 40 VAL HG12 . 34350 1 298 . 1 . 1 40 40 VAL HG13 H 1 0.806 0.000 . 1 . . . . A 40 VAL HG13 . 34350 1 299 . 1 . 1 40 40 VAL HG21 H 1 0.770 0.000 . 1 . . . . A 40 VAL HG21 . 34350 1 300 . 1 . 1 40 40 VAL HG22 H 1 0.770 0.000 . 1 . . . . A 40 VAL HG22 . 34350 1 301 . 1 . 1 40 40 VAL HG23 H 1 0.770 0.000 . 1 . . . . A 40 VAL HG23 . 34350 1 302 . 1 . 1 40 40 VAL N N 15 119.062 0.000 . 1 . . . . A 40 VAL N . 34350 1 303 . 1 . 1 41 41 ASP H H 1 8.899 0.000 . 1 . . . . A 41 ASP H . 34350 1 304 . 1 . 1 41 41 ASP HA H 1 4.247 0.000 . 1 . . . . A 41 ASP HA . 34350 1 305 . 1 . 1 41 41 ASP HB2 H 1 2.012 0.000 . 1 . . . . A 41 ASP HB2 . 34350 1 306 . 1 . 1 41 41 ASP HB3 H 1 2.690 0.000 . 1 . . . . A 41 ASP HB3 . 34350 1 307 . 1 . 1 41 41 ASP N N 15 125.484 0.000 . 1 . . . . A 41 ASP N . 34350 1 308 . 1 . 1 42 42 THR H H 1 8.179 0.000 . 1 . . . . A 42 THR H . 34350 1 309 . 1 . 1 42 42 THR HA H 1 4.360 0.000 . 1 . . . . A 42 THR HA . 34350 1 310 . 1 . 1 42 42 THR HB H 1 4.235 0.000 . 1 . . . . A 42 THR HB . 34350 1 311 . 1 . 1 42 42 THR HG21 H 1 1.089 0.000 . 1 . . . . A 42 THR HG21 . 34350 1 312 . 1 . 1 42 42 THR HG22 H 1 1.089 0.000 . 1 . . . . A 42 THR HG22 . 34350 1 313 . 1 . 1 42 42 THR HG23 H 1 1.089 0.000 . 1 . . . . A 42 THR HG23 . 34350 1 314 . 1 . 1 42 42 THR N N 15 117.033 0.000 . 1 . . . . A 42 THR N . 34350 1 315 . 1 . 1 43 43 THR H H 1 8.492 0.000 . 1 . . . . A 43 THR H . 34350 1 316 . 1 . 1 43 43 THR HA H 1 4.162 0.000 . 1 . . . . A 43 THR HA . 34350 1 317 . 1 . 1 43 43 THR HB H 1 4.163 0.000 . 1 . . . . A 43 THR HB . 34350 1 318 . 1 . 1 43 43 THR HG21 H 1 1.159 0.000 . 1 . . . . A 43 THR HG21 . 34350 1 319 . 1 . 1 43 43 THR HG22 H 1 1.159 0.000 . 1 . . . . A 43 THR HG22 . 34350 1 320 . 1 . 1 43 43 THR HG23 H 1 1.159 0.000 . 1 . . . . A 43 THR HG23 . 34350 1 321 . 1 . 1 43 43 THR N N 15 115.777 0.000 . 1 . . . . A 43 THR N . 34350 1 322 . 1 . 1 44 44 SER H H 1 7.836 0.000 . 1 . . . . A 44 SER H . 34350 1 323 . 1 . 1 44 44 SER HA H 1 4.286 0.000 . 1 . . . . A 44 SER HA . 34350 1 324 . 1 . 1 44 44 SER HB2 H 1 3.651 0.000 . 1 . . . . A 44 SER HB2 . 34350 1 325 . 1 . 1 44 44 SER HB3 H 1 3.710 0.000 . 1 . . . . A 44 SER HB3 . 34350 1 326 . 1 . 1 44 44 SER N N 15 116.706 0.000 . 1 . . . . A 44 SER N . 34350 1 327 . 1 . 1 45 45 ASP H H 1 7.973 0.000 . 1 . . . . A 45 ASP H . 34350 1 328 . 1 . 1 45 45 ASP HA H 1 4.496 0.000 . 1 . . . . A 45 ASP HA . 34350 1 329 . 1 . 1 45 45 ASP HB2 H 1 2.440 0.000 . 1 . . . . A 45 ASP HB2 . 34350 1 330 . 1 . 1 45 45 ASP HB3 H 1 2.610 0.000 . 1 . . . . A 45 ASP HB3 . 34350 1 331 . 1 . 1 45 45 ASP N N 15 121.268 0.000 . 1 . . . . A 45 ASP N . 34350 1 332 . 1 . 1 46 46 PHE H H 1 7.972 0.000 . 1 . . . . A 46 PHE H . 34350 1 333 . 1 . 1 46 46 PHE HA H 1 4.530 0.000 . 1 . . . . A 46 PHE HA . 34350 1 334 . 1 . 1 46 46 PHE HB2 H 1 3.019 0.000 . 1 . . . . A 46 PHE HB2 . 34350 1 335 . 1 . 1 46 46 PHE HB3 H 1 2.832 0.000 . 1 . . . . A 46 PHE HB3 . 34350 1 336 . 1 . 1 46 46 PHE HD1 H 1 7.058 0.000 . 1 . . . . A 46 PHE HD1 . 34350 1 337 . 1 . 1 46 46 PHE HD2 H 1 7.058 0.000 . 1 . . . . A 46 PHE HD2 . 34350 1 338 . 1 . 1 46 46 PHE HE1 H 1 7.139 0.000 . 1 . . . . A 46 PHE HE1 . 34350 1 339 . 1 . 1 46 46 PHE HE2 H 1 7.139 0.000 . 1 . . . . A 46 PHE HE2 . 34350 1 340 . 1 . 1 46 46 PHE HZ H 1 7.087 0.000 . 1 . . . . A 46 PHE HZ . 34350 1 341 . 1 . 1 46 46 PHE N N 15 120.653 0.000 . 1 . . . . A 46 PHE N . 34350 1 342 . 1 . 1 47 47 HIS H H 1 8.218 0.000 . 1 . . . . A 47 HIS H . 34350 1 343 . 1 . 1 47 47 HIS HA H 1 4.775 0.000 . 1 . . . . A 47 HIS HA . 34350 1 344 . 1 . 1 47 47 HIS HB2 H 1 3.221 0.000 . 1 . . . . A 47 HIS HB2 . 34350 1 345 . 1 . 1 47 47 HIS HB3 H 1 3.105 0.000 . 1 . . . . A 47 HIS HB3 . 34350 1 346 . 1 . 1 47 47 HIS HD2 H 1 7.233 0.000 . 1 . . . . A 47 HIS HD2 . 34350 1 347 . 1 . 1 47 47 HIS HE1 H 1 8.574 0.000 . 1 . . . . A 47 HIS HE1 . 34350 1 348 . 1 . 1 47 47 HIS N N 15 117.990 0.000 . 1 . . . . A 47 HIS N . 34350 1 349 . 1 . 1 48 48 THR HA H 1 4.338 0.000 . 1 . . . . A 48 THR HA . 34350 1 350 . 1 . 1 48 48 THR HB H 1 4.609 0.000 . 1 . . . . A 48 THR HB . 34350 1 351 . 1 . 1 48 48 THR HG21 H 1 1.289 0.000 . 1 . . . . A 48 THR HG21 . 34350 1 352 . 1 . 1 48 48 THR HG22 H 1 1.289 0.000 . 1 . . . . A 48 THR HG22 . 34350 1 353 . 1 . 1 48 48 THR HG23 H 1 1.289 0.000 . 1 . . . . A 48 THR HG23 . 34350 1 354 . 1 . 1 49 49 CYS H H 1 8.712 0.000 . 1 . . . . A 49 CYS H . 34350 1 355 . 1 . 1 49 49 CYS HA H 1 4.094 0.000 . 1 . . . . A 49 CYS HA . 34350 1 356 . 1 . 1 49 49 CYS HB2 H 1 2.829 0.000 . 1 . . . . A 49 CYS HB2 . 34350 1 357 . 1 . 1 49 49 CYS HB3 H 1 2.680 0.000 . 1 . . . . A 49 CYS HB3 . 34350 1 358 . 1 . 1 49 49 CYS N N 15 120.370 0.000 . 1 . . . . A 49 CYS N . 34350 1 359 . 1 . 1 50 50 GLN H H 1 8.718 0.000 . 1 . . . . A 50 GLN H . 34350 1 360 . 1 . 1 50 50 GLN HA H 1 4.175 0.000 . 1 . . . . A 50 GLN HA . 34350 1 361 . 1 . 1 50 50 GLN HB2 H 1 2.075 0.000 . 1 . . . . A 50 GLN HB2 . 34350 1 362 . 1 . 1 50 50 GLN HB3 H 1 2.001 0.000 . 1 . . . . A 50 GLN HB3 . 34350 1 363 . 1 . 1 50 50 GLN HG2 H 1 2.474 0.000 . 1 . . . . A 50 GLN HG2 . 34350 1 364 . 1 . 1 50 50 GLN HG3 H 1 2.388 0.000 . 1 . . . . A 50 GLN HG3 . 34350 1 365 . 1 . 1 50 50 GLN HE21 H 1 7.599 0.000 . 1 . . . . A 50 GLN HE21 . 34350 1 366 . 1 . 1 50 50 GLN HE22 H 1 6.788 0.000 . 1 . . . . A 50 GLN HE22 . 34350 1 367 . 1 . 1 50 50 GLN N N 15 118.161 0.000 . 1 . . . . A 50 GLN N . 34350 1 368 . 1 . 1 51 51 ASP H H 1 8.015 0.000 . 1 . . . . A 51 ASP H . 34350 1 369 . 1 . 1 51 51 ASP HA H 1 4.408 0.000 . 1 . . . . A 51 ASP HA . 34350 1 370 . 1 . 1 51 51 ASP HB2 H 1 2.952 0.000 . 1 . . . . A 51 ASP HB2 . 34350 1 371 . 1 . 1 51 51 ASP HB3 H 1 2.701 0.000 . 1 . . . . A 51 ASP HB3 . 34350 1 372 . 1 . 1 51 51 ASP N N 15 121.653 0.000 . 1 . . . . A 51 ASP N . 34350 1 373 . 1 . 1 52 52 LYS H H 1 7.318 0.000 . 1 . . . . A 52 LYS H . 34350 1 374 . 1 . 1 52 52 LYS HA H 1 4.360 0.000 . 1 . . . . A 52 LYS HA . 34350 1 375 . 1 . 1 52 52 LYS HB2 H 1 1.724 0.000 . 1 . . . . A 52 LYS HB2 . 34350 1 376 . 1 . 1 52 52 LYS HB3 H 1 2.004 0.000 . 1 . . . . A 52 LYS HB3 . 34350 1 377 . 1 . 1 52 52 LYS HG2 H 1 1.349 0.000 . 1 . . . . A 52 LYS HG2 . 34350 1 378 . 1 . 1 52 52 LYS HG3 H 1 1.502 0.000 . 1 . . . . A 52 LYS HG3 . 34350 1 379 . 1 . 1 52 52 LYS HD2 H 1 1.506 0.000 . 1 . . . . A 52 LYS HD2 . 34350 1 380 . 1 . 1 52 52 LYS HD3 H 1 1.507 0.000 . 1 . . . . A 52 LYS HD3 . 34350 1 381 . 1 . 1 52 52 LYS HE2 H 1 2.739 0.000 . 1 . . . . A 52 LYS HE2 . 34350 1 382 . 1 . 1 52 52 LYS HE3 H 1 2.837 0.000 . 1 . . . . A 52 LYS HE3 . 34350 1 383 . 1 . 1 52 52 LYS N N 15 116.427 0.000 . 1 . . . . A 52 LYS N . 34350 1 384 . 1 . 1 53 53 GLY H H 1 7.839 0.000 . 1 . . . . A 53 GLY H . 34350 1 385 . 1 . 1 53 53 GLY HA2 H 1 3.802 0.000 . 1 . . . . A 53 GLY HA2 . 34350 1 386 . 1 . 1 53 53 GLY HA3 H 1 4.141 0.000 . 1 . . . . A 53 GLY HA3 . 34350 1 387 . 1 . 1 53 53 GLY N N 15 107.792 0.000 . 1 . . . . A 53 GLY N . 34350 1 388 . 1 . 1 54 54 GLY H H 1 7.835 0.000 . 1 . . . . A 54 GLY H . 34350 1 389 . 1 . 1 54 54 GLY HA2 H 1 4.414 0.000 . 1 . . . . A 54 GLY HA2 . 34350 1 390 . 1 . 1 54 54 GLY HA3 H 1 3.214 0.000 . 1 . . . . A 54 GLY HA3 . 34350 1 391 . 1 . 1 54 54 GLY N N 15 107.022 0.000 . 1 . . . . A 54 GLY N . 34350 1 392 . 1 . 1 55 55 HIS H H 1 8.574 0.000 . 1 . . . . A 55 HIS H . 34350 1 393 . 1 . 1 55 55 HIS HA H 1 4.806 0.000 . 1 . . . . A 55 HIS HA . 34350 1 394 . 1 . 1 55 55 HIS HB2 H 1 3.143 0.000 . 1 . . . . A 55 HIS HB2 . 34350 1 395 . 1 . 1 55 55 HIS HB3 H 1 2.940 0.000 . 1 . . . . A 55 HIS HB3 . 34350 1 396 . 1 . 1 55 55 HIS HD2 H 1 7.131 0.000 . 1 . . . . A 55 HIS HD2 . 34350 1 397 . 1 . 1 55 55 HIS HE1 H 1 8.548 0.000 . 1 . . . . A 55 HIS HE1 . 34350 1 398 . 1 . 1 55 55 HIS N N 15 114.514 0.000 . 1 . . . . A 55 HIS N . 34350 1 399 . 1 . 1 56 56 CYS H H 1 9.125 0.000 . 1 . . . . A 56 CYS H . 34350 1 400 . 1 . 1 56 56 CYS HA H 1 5.460 0.000 . 1 . . . . A 56 CYS HA . 34350 1 401 . 1 . 1 56 56 CYS HB2 H 1 3.329 0.000 . 1 . . . . A 56 CYS HB2 . 34350 1 402 . 1 . 1 56 56 CYS HB3 H 1 3.185 0.000 . 1 . . . . A 56 CYS HB3 . 34350 1 403 . 1 . 1 56 56 CYS N N 15 124.923 0.000 . 1 . . . . A 56 CYS N . 34350 1 404 . 1 . 1 57 57 VAL H H 1 9.573 0.000 . 1 . . . . A 57 VAL H . 34350 1 405 . 1 . 1 57 57 VAL HA H 1 4.658 0.000 . 1 . . . . A 57 VAL HA . 34350 1 406 . 1 . 1 57 57 VAL HB H 1 1.997 0.000 . 1 . . . . A 57 VAL HB . 34350 1 407 . 1 . 1 57 57 VAL HG11 H 1 0.841 0.000 . 1 . . . . A 57 VAL HG11 . 34350 1 408 . 1 . 1 57 57 VAL HG12 H 1 0.841 0.000 . 1 . . . . A 57 VAL HG12 . 34350 1 409 . 1 . 1 57 57 VAL HG13 H 1 0.841 0.000 . 1 . . . . A 57 VAL HG13 . 34350 1 410 . 1 . 1 57 57 VAL HG21 H 1 0.841 0.000 . 1 . . . . A 57 VAL HG21 . 34350 1 411 . 1 . 1 57 57 VAL HG22 H 1 0.841 0.000 . 1 . . . . A 57 VAL HG22 . 34350 1 412 . 1 . 1 57 57 VAL HG23 H 1 0.841 0.000 . 1 . . . . A 57 VAL HG23 . 34350 1 413 . 1 . 1 57 57 VAL N N 15 120.594 0.000 . 1 . . . . A 57 VAL N . 34350 1 414 . 1 . 1 58 58 SER H H 1 7.298 0.000 . 1 . . . . A 58 SER H . 34350 1 415 . 1 . 1 58 58 SER HA H 1 2.193 0.000 . 1 . . . . A 58 SER HA . 34350 1 416 . 1 . 1 58 58 SER HB2 H 1 2.829 0.000 . 1 . . . . A 58 SER HB2 . 34350 1 417 . 1 . 1 58 58 SER HB3 H 1 3.429 0.000 . 1 . . . . A 58 SER HB3 . 34350 1 418 . 1 . 1 58 58 SER N N 15 119.447 0.000 . 1 . . . . A 58 SER N . 34350 1 419 . 1 . 1 59 59 PRO HA H 1 4.395 0.000 . 1 . . . . A 59 PRO HA . 34350 1 420 . 1 . 1 59 59 PRO HB2 H 1 2.325 0.000 . 1 . . . . A 59 PRO HB2 . 34350 1 421 . 1 . 1 59 59 PRO HB3 H 1 2.325 0.000 . 1 . . . . A 59 PRO HB3 . 34350 1 422 . 1 . 1 59 59 PRO HG2 H 1 1.795 0.000 . 1 . . . . A 59 PRO HG2 . 34350 1 423 . 1 . 1 59 59 PRO HG3 H 1 1.795 0.000 . 1 . . . . A 59 PRO HG3 . 34350 1 424 . 1 . 1 59 59 PRO HD2 H 1 2.730 0.000 . 1 . . . . A 59 PRO HD2 . 34350 1 425 . 1 . 1 59 59 PRO HD3 H 1 3.255 0.000 . 1 . . . . A 59 PRO HD3 . 34350 1 426 . 1 . 1 60 60 LYS H H 1 7.534 0.000 . 1 . . . . A 60 LYS H . 34350 1 427 . 1 . 1 60 60 LYS HA H 1 4.049 0.000 . 1 . . . . A 60 LYS HA . 34350 1 428 . 1 . 1 60 60 LYS HB2 H 1 1.791 0.000 . 1 . . . . A 60 LYS HB2 . 34350 1 429 . 1 . 1 60 60 LYS HB3 H 1 1.497 0.000 . 1 . . . . A 60 LYS HB3 . 34350 1 430 . 1 . 1 60 60 LYS HG2 H 1 1.303 0.000 . 1 . . . . A 60 LYS HG2 . 34350 1 431 . 1 . 1 60 60 LYS HG3 H 1 1.303 0.000 . 1 . . . . A 60 LYS HG3 . 34350 1 432 . 1 . 1 60 60 LYS HD2 H 1 1.578 0.000 . 1 . . . . A 60 LYS HD2 . 34350 1 433 . 1 . 1 60 60 LYS HD3 H 1 1.578 0.000 . 1 . . . . A 60 LYS HD3 . 34350 1 434 . 1 . 1 60 60 LYS HE2 H 1 2.917 0.000 . 1 . . . . A 60 LYS HE2 . 34350 1 435 . 1 . 1 60 60 LYS HE3 H 1 2.917 0.000 . 1 . . . . A 60 LYS HE3 . 34350 1 436 . 1 . 1 60 60 LYS N N 15 115.500 0.000 . 1 . . . . A 60 LYS N . 34350 1 437 . 1 . 1 61 61 ILE H H 1 7.610 0.000 . 1 . . . . A 61 ILE H . 34350 1 438 . 1 . 1 61 61 ILE HA H 1 4.017 0.000 . 1 . . . . A 61 ILE HA . 34350 1 439 . 1 . 1 61 61 ILE HB H 1 1.877 0.000 . 1 . . . . A 61 ILE HB . 34350 1 440 . 1 . 1 61 61 ILE HG12 H 1 1.166 0.000 . 1 . . . . A 61 ILE HG12 . 34350 1 441 . 1 . 1 61 61 ILE HG13 H 1 1.222 0.000 . 1 . . . . A 61 ILE HG13 . 34350 1 442 . 1 . 1 61 61 ILE HG21 H 1 0.756 0.000 . 1 . . . . A 61 ILE HG21 . 34350 1 443 . 1 . 1 61 61 ILE HG22 H 1 0.756 0.000 . 1 . . . . A 61 ILE HG22 . 34350 1 444 . 1 . 1 61 61 ILE HG23 H 1 0.756 0.000 . 1 . . . . A 61 ILE HG23 . 34350 1 445 . 1 . 1 61 61 ILE HD11 H 1 0.674 0.000 . 1 . . . . A 61 ILE HD11 . 34350 1 446 . 1 . 1 61 61 ILE HD12 H 1 0.674 0.000 . 1 . . . . A 61 ILE HD12 . 34350 1 447 . 1 . 1 61 61 ILE HD13 H 1 0.674 0.000 . 1 . . . . A 61 ILE HD13 . 34350 1 448 . 1 . 1 61 61 ILE N N 15 122.005 0.000 . 1 . . . . A 61 ILE N . 34350 1 449 . 1 . 1 62 62 ARG H H 1 8.275 0.000 . 1 . . . . A 62 ARG H . 34350 1 450 . 1 . 1 62 62 ARG HA H 1 4.240 0.000 . 1 . . . . A 62 ARG HA . 34350 1 451 . 1 . 1 62 62 ARG HB2 H 1 1.691 0.000 . 1 . . . . A 62 ARG HB2 . 34350 1 452 . 1 . 1 62 62 ARG HB3 H 1 1.691 0.000 . 1 . . . . A 62 ARG HB3 . 34350 1 453 . 1 . 1 62 62 ARG HG2 H 1 1.570 0.000 . 1 . . . . A 62 ARG HG2 . 34350 1 454 . 1 . 1 62 62 ARG HG3 H 1 1.433 0.000 . 1 . . . . A 62 ARG HG3 . 34350 1 455 . 1 . 1 62 62 ARG HD2 H 1 3.127 0.000 . 1 . . . . A 62 ARG HD2 . 34350 1 456 . 1 . 1 62 62 ARG HD3 H 1 3.127 0.000 . 1 . . . . A 62 ARG HD3 . 34350 1 457 . 1 . 1 62 62 ARG HE H 1 7.136 0.000 . 1 . . . . A 62 ARG HE . 34350 1 458 . 1 . 1 62 62 ARG N N 15 125.942 0.000 . 1 . . . . A 62 ARG N . 34350 1 459 . 1 . 1 63 63 CYS H H 1 8.825 0.000 . 1 . . . . A 63 CYS H . 34350 1 460 . 1 . 1 63 63 CYS HA H 1 4.715 0.000 . 1 . . . . A 63 CYS HA . 34350 1 461 . 1 . 1 63 63 CYS HB2 H 1 2.638 0.000 . 1 . . . . A 63 CYS HB2 . 34350 1 462 . 1 . 1 63 63 CYS HB3 H 1 3.101 0.000 . 1 . . . . A 63 CYS HB3 . 34350 1 463 . 1 . 1 63 63 CYS N N 15 124.892 0.000 . 1 . . . . A 63 CYS N . 34350 1 464 . 1 . 1 64 64 LEU H H 1 8.916 0.000 . 1 . . . . A 64 LEU H . 34350 1 465 . 1 . 1 64 64 LEU HA H 1 4.201 0.000 . 1 . . . . A 64 LEU HA . 34350 1 466 . 1 . 1 64 64 LEU HB2 H 1 1.644 0.000 . 1 . . . . A 64 LEU HB2 . 34350 1 467 . 1 . 1 64 64 LEU HB3 H 1 1.553 0.000 . 1 . . . . A 64 LEU HB3 . 34350 1 468 . 1 . 1 64 64 LEU HG H 1 1.640 0.000 . 1 . . . . A 64 LEU HG . 34350 1 469 . 1 . 1 64 64 LEU HD11 H 1 0.812 0.000 . 1 . . . . A 64 LEU HD11 . 34350 1 470 . 1 . 1 64 64 LEU HD12 H 1 0.812 0.000 . 1 . . . . A 64 LEU HD12 . 34350 1 471 . 1 . 1 64 64 LEU HD13 H 1 0.812 0.000 . 1 . . . . A 64 LEU HD13 . 34350 1 472 . 1 . 1 64 64 LEU HD21 H 1 0.889 0.000 . 1 . . . . A 64 LEU HD21 . 34350 1 473 . 1 . 1 64 64 LEU HD22 H 1 0.889 0.000 . 1 . . . . A 64 LEU HD22 . 34350 1 474 . 1 . 1 64 64 LEU HD23 H 1 0.889 0.000 . 1 . . . . A 64 LEU HD23 . 34350 1 475 . 1 . 1 64 64 LEU N N 15 128.963 0.000 . 1 . . . . A 64 LEU N . 34350 1 476 . 1 . 1 65 65 GLU H H 1 7.745 0.000 . 1 . . . . A 65 GLU H . 34350 1 477 . 1 . 1 65 65 GLU HA H 1 4.516 0.000 . 1 . . . . A 65 GLU HA . 34350 1 478 . 1 . 1 65 65 GLU HB2 H 1 1.917 0.000 . 1 . . . . A 65 GLU HB2 . 34350 1 479 . 1 . 1 65 65 GLU HB3 H 1 1.917 0.000 . 1 . . . . A 65 GLU HB3 . 34350 1 480 . 1 . 1 65 65 GLU HG2 H 1 2.183 0.000 . 1 . . . . A 65 GLU HG2 . 34350 1 481 . 1 . 1 65 65 GLU HG3 H 1 2.274 0.000 . 1 . . . . A 65 GLU HG3 . 34350 1 482 . 1 . 1 65 65 GLU N N 15 118.390 0.000 . 1 . . . . A 65 GLU N . 34350 1 483 . 1 . 1 66 66 GLU H H 1 8.843 0.000 . 1 . . . . A 66 GLU H . 34350 1 484 . 1 . 1 66 66 GLU HA H 1 4.690 0.000 . 1 . . . . A 66 GLU HA . 34350 1 485 . 1 . 1 66 66 GLU HB2 H 1 1.915 0.000 . 1 . . . . A 66 GLU HB2 . 34350 1 486 . 1 . 1 66 66 GLU HB3 H 1 2.064 0.000 . 1 . . . . A 66 GLU HB3 . 34350 1 487 . 1 . 1 66 66 GLU HG2 H 1 2.234 0.000 . 1 . . . . A 66 GLU HG2 . 34350 1 488 . 1 . 1 66 66 GLU HG3 H 1 2.319 0.000 . 1 . . . . A 66 GLU HG3 . 34350 1 489 . 1 . 1 66 66 GLU N N 15 127.463 0.000 . 1 . . . . A 66 GLU N . 34350 1 490 . 1 . 1 67 67 GLN H H 1 8.432 0.000 . 1 . . . . A 67 GLN H . 34350 1 491 . 1 . 1 67 67 GLN HA H 1 4.706 0.000 . 1 . . . . A 67 GLN HA . 34350 1 492 . 1 . 1 67 67 GLN HB2 H 1 1.862 0.000 . 1 . . . . A 67 GLN HB2 . 34350 1 493 . 1 . 1 67 67 GLN HB3 H 1 1.864 0.000 . 1 . . . . A 67 GLN HB3 . 34350 1 494 . 1 . 1 67 67 GLN HG2 H 1 1.931 0.000 . 1 . . . . A 67 GLN HG2 . 34350 1 495 . 1 . 1 67 67 GLN HG3 H 1 2.125 0.000 . 1 . . . . A 67 GLN HG3 . 34350 1 496 . 1 . 1 67 67 GLN HE21 H 1 7.143 0.000 . 1 . . . . A 67 GLN HE21 . 34350 1 497 . 1 . 1 67 67 GLN HE22 H 1 6.680 0.000 . 1 . . . . A 67 GLN HE22 . 34350 1 498 . 1 . 1 67 67 GLN N N 15 120.372 0.000 . 1 . . . . A 67 GLN N . 34350 1 499 . 1 . 1 68 68 LEU H H 1 8.275 0.000 . 1 . . . . A 68 LEU H . 34350 1 500 . 1 . 1 68 68 LEU HA H 1 4.234 0.000 . 1 . . . . A 68 LEU HA . 34350 1 501 . 1 . 1 68 68 LEU HB2 H 1 1.399 0.000 . 1 . . . . A 68 LEU HB2 . 34350 1 502 . 1 . 1 68 68 LEU HB3 H 1 1.399 0.000 . 1 . . . . A 68 LEU HB3 . 34350 1 503 . 1 . 1 68 68 LEU HG H 1 1.392 0.000 . 1 . . . . A 68 LEU HG . 34350 1 504 . 1 . 1 68 68 LEU HD11 H 1 0.655 0.000 . 1 . . . . A 68 LEU HD11 . 34350 1 505 . 1 . 1 68 68 LEU HD12 H 1 0.655 0.000 . 1 . . . . A 68 LEU HD12 . 34350 1 506 . 1 . 1 68 68 LEU HD13 H 1 0.655 0.000 . 1 . . . . A 68 LEU HD13 . 34350 1 507 . 1 . 1 68 68 LEU HD21 H 1 0.699 0.000 . 1 . . . . A 68 LEU HD21 . 34350 1 508 . 1 . 1 68 68 LEU HD22 H 1 0.699 0.000 . 1 . . . . A 68 LEU HD22 . 34350 1 509 . 1 . 1 68 68 LEU HD23 H 1 0.699 0.000 . 1 . . . . A 68 LEU HD23 . 34350 1 510 . 1 . 1 68 68 LEU N N 15 123.862 0.000 . 1 . . . . A 68 LEU N . 34350 1 511 . 1 . 1 69 69 GLY H H 1 7.903 0.000 . 1 . . . . A 69 GLY H . 34350 1 512 . 1 . 1 69 69 GLY HA2 H 1 3.928 0.000 . 1 . . . . A 69 GLY HA2 . 34350 1 513 . 1 . 1 69 69 GLY HA3 H 1 3.710 0.000 . 1 . . . . A 69 GLY HA3 . 34350 1 514 . 1 . 1 69 69 GLY N N 15 109.998 0.000 . 1 . . . . A 69 GLY N . 34350 1 515 . 1 . 1 70 70 LEU H H 1 8.196 0.000 . 1 . . . . A 70 LEU H . 34350 1 516 . 1 . 1 70 70 LEU HA H 1 4.496 0.000 . 1 . . . . A 70 LEU HA . 34350 1 517 . 1 . 1 70 70 LEU HB2 H 1 1.573 0.000 . 1 . . . . A 70 LEU HB2 . 34350 1 518 . 1 . 1 70 70 LEU HB3 H 1 1.510 0.000 . 1 . . . . A 70 LEU HB3 . 34350 1 519 . 1 . 1 70 70 LEU HG H 1 1.450 0.000 . 1 . . . . A 70 LEU HG . 34350 1 520 . 1 . 1 70 70 LEU HD11 H 1 0.814 0.000 . 1 . . . . A 70 LEU HD11 . 34350 1 521 . 1 . 1 70 70 LEU HD12 H 1 0.814 0.000 . 1 . . . . A 70 LEU HD12 . 34350 1 522 . 1 . 1 70 70 LEU HD13 H 1 0.814 0.000 . 1 . . . . A 70 LEU HD13 . 34350 1 523 . 1 . 1 70 70 LEU HD21 H 1 0.813 0.000 . 1 . . . . A 70 LEU HD21 . 34350 1 524 . 1 . 1 70 70 LEU HD22 H 1 0.813 0.000 . 1 . . . . A 70 LEU HD22 . 34350 1 525 . 1 . 1 70 70 LEU HD23 H 1 0.813 0.000 . 1 . . . . A 70 LEU HD23 . 34350 1 526 . 1 . 1 70 70 LEU N N 15 121.948 0.000 . 1 . . . . A 70 LEU N . 34350 1 527 . 1 . 1 71 71 CYS H H 1 9.015 0.000 . 1 . . . . A 71 CYS H . 34350 1 528 . 1 . 1 71 71 CYS HA H 1 5.039 0.000 . 1 . . . . A 71 CYS HA . 34350 1 529 . 1 . 1 71 71 CYS HB2 H 1 3.555 0.000 . 1 . . . . A 71 CYS HB2 . 34350 1 530 . 1 . 1 71 71 CYS HB3 H 1 2.884 0.000 . 1 . . . . A 71 CYS HB3 . 34350 1 531 . 1 . 1 71 71 CYS N N 15 123.681 0.000 . 1 . . . . A 71 CYS N . 34350 1 532 . 1 . 1 72 72 PRO HA H 1 4.185 0.000 . 1 . . . . A 72 PRO HA . 34350 1 533 . 1 . 1 72 72 PRO HB2 H 1 2.114 0.000 . 1 . . . . A 72 PRO HB2 . 34350 1 534 . 1 . 1 72 72 PRO HB3 H 1 1.788 0.000 . 1 . . . . A 72 PRO HB3 . 34350 1 535 . 1 . 1 72 72 PRO HG2 H 1 1.932 0.000 . 1 . . . . A 72 PRO HG2 . 34350 1 536 . 1 . 1 72 72 PRO HG3 H 1 1.792 0.000 . 1 . . . . A 72 PRO HG3 . 34350 1 537 . 1 . 1 72 72 PRO HD2 H 1 3.741 0.000 . 1 . . . . A 72 PRO HD2 . 34350 1 538 . 1 . 1 72 72 PRO HD3 H 1 3.837 0.000 . 1 . . . . A 72 PRO HD3 . 34350 1 539 . 1 . 1 73 73 LEU H H 1 7.226 0.000 . 1 . . . . A 73 LEU H . 34350 1 540 . 1 . 1 73 73 LEU HA H 1 4.454 0.000 . 1 . . . . A 73 LEU HA . 34350 1 541 . 1 . 1 73 73 LEU HB2 H 1 0.854 0.000 . 1 . . . . A 73 LEU HB2 . 34350 1 542 . 1 . 1 73 73 LEU HB3 H 1 0.391 0.000 . 1 . . . . A 73 LEU HB3 . 34350 1 543 . 1 . 1 73 73 LEU HG H 1 0.965 0.000 . 1 . . . . A 73 LEU HG . 34350 1 544 . 1 . 1 73 73 LEU HD11 H 1 -0.035 0.000 . 1 . . . . A 73 LEU HD11 . 34350 1 545 . 1 . 1 73 73 LEU HD12 H 1 -0.035 0.000 . 1 . . . . A 73 LEU HD12 . 34350 1 546 . 1 . 1 73 73 LEU HD13 H 1 -0.035 0.000 . 1 . . . . A 73 LEU HD13 . 34350 1 547 . 1 . 1 73 73 LEU HD21 H 1 0.571 0.000 . 1 . . . . A 73 LEU HD21 . 34350 1 548 . 1 . 1 73 73 LEU HD22 H 1 0.571 0.000 . 1 . . . . A 73 LEU HD22 . 34350 1 549 . 1 . 1 73 73 LEU HD23 H 1 0.571 0.000 . 1 . . . . A 73 LEU HD23 . 34350 1 550 . 1 . 1 73 73 LEU N N 15 117.734 0.000 . 1 . . . . A 73 LEU N . 34350 1 551 . 1 . 1 74 74 LYS H H 1 8.376 0.000 . 1 . . . . A 74 LYS H . 34350 1 552 . 1 . 1 74 74 LYS HA H 1 4.057 0.000 . 1 . . . . A 74 LYS HA . 34350 1 553 . 1 . 1 74 74 LYS HB2 H 1 1.798 0.000 . 1 . . . . A 74 LYS HB2 . 34350 1 554 . 1 . 1 74 74 LYS HB3 H 1 1.799 0.000 . 1 . . . . A 74 LYS HB3 . 34350 1 555 . 1 . 1 74 74 LYS HG2 H 1 1.300 0.000 . 1 . . . . A 74 LYS HG2 . 34350 1 556 . 1 . 1 74 74 LYS HG3 H 1 1.300 0.000 . 1 . . . . A 74 LYS HG3 . 34350 1 557 . 1 . 1 74 74 LYS HD2 H 1 1.577 0.000 . 1 . . . . A 74 LYS HD2 . 34350 1 558 . 1 . 1 74 74 LYS HD3 H 1 1.490 0.000 . 1 . . . . A 74 LYS HD3 . 34350 1 559 . 1 . 1 74 74 LYS HE2 H 1 2.987 0.000 . 1 . . . . A 74 LYS HE2 . 34350 1 560 . 1 . 1 74 74 LYS HE3 H 1 2.987 0.000 . 1 . . . . A 74 LYS HE3 . 34350 1 561 . 1 . 1 74 74 LYS N N 15 123.519 0.000 . 1 . . . . A 74 LYS N . 34350 1 562 . 1 . 1 75 75 ARG H H 1 8.744 0.000 . 1 . . . . A 75 ARG H . 34350 1 563 . 1 . 1 75 75 ARG HA H 1 3.961 0.000 . 1 . . . . A 75 ARG HA . 34350 1 564 . 1 . 1 75 75 ARG HB2 H 1 2.074 0.000 . 1 . . . . A 75 ARG HB2 . 34350 1 565 . 1 . 1 75 75 ARG HB3 H 1 2.332 0.000 . 1 . . . . A 75 ARG HB3 . 34350 1 566 . 1 . 1 75 75 ARG HG2 H 1 1.649 0.000 . 1 . . . . A 75 ARG HG2 . 34350 1 567 . 1 . 1 75 75 ARG HG3 H 1 1.647 0.000 . 1 . . . . A 75 ARG HG3 . 34350 1 568 . 1 . 1 75 75 ARG HD2 H 1 3.250 0.000 . 1 . . . . A 75 ARG HD2 . 34350 1 569 . 1 . 1 75 75 ARG HD3 H 1 3.250 0.000 . 1 . . . . A 75 ARG HD3 . 34350 1 570 . 1 . 1 75 75 ARG HE H 1 7.243 0.000 . 1 . . . . A 75 ARG HE . 34350 1 571 . 1 . 1 75 75 ARG N N 15 114.598 0.000 . 1 . . . . A 75 ARG N . 34350 1 572 . 1 . 1 76 76 TRP H H 1 7.857 0.000 . 1 . . . . A 76 TRP H . 34350 1 573 . 1 . 1 76 76 TRP HA H 1 4.698 0.000 . 1 . . . . A 76 TRP HA . 34350 1 574 . 1 . 1 76 76 TRP HB2 H 1 3.129 0.000 . 1 . . . . A 76 TRP HB2 . 34350 1 575 . 1 . 1 76 76 TRP HB3 H 1 3.086 0.000 . 1 . . . . A 76 TRP HB3 . 34350 1 576 . 1 . 1 76 76 TRP HD1 H 1 7.326 0.000 . 1 . . . . A 76 TRP HD1 . 34350 1 577 . 1 . 1 76 76 TRP HE1 H 1 10.505 0.000 . 1 . . . . A 76 TRP HE1 . 34350 1 578 . 1 . 1 76 76 TRP HE3 H 1 7.014 0.000 . 1 . . . . A 76 TRP HE3 . 34350 1 579 . 1 . 1 76 76 TRP HZ2 H 1 7.501 0.000 . 1 . . . . A 76 TRP HZ2 . 34350 1 580 . 1 . 1 76 76 TRP HZ3 H 1 7.090 0.000 . 1 . . . . A 76 TRP HZ3 . 34350 1 581 . 1 . 1 76 76 TRP HH2 H 1 7.223 0.000 . 1 . . . . A 76 TRP HH2 . 34350 1 582 . 1 . 1 76 76 TRP N N 15 121.490 0.000 . 1 . . . . A 76 TRP N . 34350 1 583 . 1 . 1 76 76 TRP NE1 N 15 131.573 0.000 . 1 . . . . A 76 TRP NE1 . 34350 1 584 . 1 . 1 77 77 THR H H 1 8.857 0.000 . 1 . . . . A 77 THR H . 34350 1 585 . 1 . 1 77 77 THR HA H 1 4.495 0.000 . 1 . . . . A 77 THR HA . 34350 1 586 . 1 . 1 77 77 THR HB H 1 3.872 0.000 . 1 . . . . A 77 THR HB . 34350 1 587 . 1 . 1 77 77 THR HG21 H 1 1.162 0.000 . 1 . . . . A 77 THR HG21 . 34350 1 588 . 1 . 1 77 77 THR HG22 H 1 1.162 0.000 . 1 . . . . A 77 THR HG22 . 34350 1 589 . 1 . 1 77 77 THR HG23 H 1 1.162 0.000 . 1 . . . . A 77 THR HG23 . 34350 1 590 . 1 . 1 77 77 THR N N 15 118.098 0.000 . 1 . . . . A 77 THR N . 34350 1 591 . 1 . 1 78 78 CYS H H 1 9.127 0.000 . 1 . . . . A 78 CYS H . 34350 1 592 . 1 . 1 78 78 CYS HA H 1 4.762 0.000 . 1 . . . . A 78 CYS HA . 34350 1 593 . 1 . 1 78 78 CYS HB2 H 1 3.436 0.000 . 1 . . . . A 78 CYS HB2 . 34350 1 594 . 1 . 1 78 78 CYS HB3 H 1 2.967 0.000 . 1 . . . . A 78 CYS HB3 . 34350 1 595 . 1 . 1 78 78 CYS N N 15 125.619 0.000 . 1 . . . . A 78 CYS N . 34350 1 596 . 1 . 1 79 79 CYS H H 1 9.192 0.000 . 1 . . . . A 79 CYS H . 34350 1 597 . 1 . 1 79 79 CYS HA H 1 5.043 0.000 . 1 . . . . A 79 CYS HA . 34350 1 598 . 1 . 1 79 79 CYS HB2 H 1 3.107 0.000 . 1 . . . . A 79 CYS HB2 . 34350 1 599 . 1 . 1 79 79 CYS HB3 H 1 2.649 0.000 . 1 . . . . A 79 CYS HB3 . 34350 1 600 . 1 . 1 79 79 CYS N N 15 130.010 0.000 . 1 . . . . A 79 CYS N . 34350 1 601 . 1 . 1 80 80 LYS H H 1 8.894 0.000 . 1 . . . . A 80 LYS H . 34350 1 602 . 1 . 1 80 80 LYS HA H 1 4.324 0.000 . 1 . . . . A 80 LYS HA . 34350 1 603 . 1 . 1 80 80 LYS HB2 H 1 1.636 0.000 . 1 . . . . A 80 LYS HB2 . 34350 1 604 . 1 . 1 80 80 LYS HB3 H 1 1.735 0.000 . 1 . . . . A 80 LYS HB3 . 34350 1 605 . 1 . 1 80 80 LYS HG2 H 1 1.375 0.000 . 1 . . . . A 80 LYS HG2 . 34350 1 606 . 1 . 1 80 80 LYS HG3 H 1 1.375 0.000 . 1 . . . . A 80 LYS HG3 . 34350 1 607 . 1 . 1 80 80 LYS HD2 H 1 1.592 0.000 . 1 . . . . A 80 LYS HD2 . 34350 1 608 . 1 . 1 80 80 LYS HD3 H 1 1.592 0.000 . 1 . . . . A 80 LYS HD3 . 34350 1 609 . 1 . 1 80 80 LYS HE2 H 1 2.948 0.000 . 1 . . . . A 80 LYS HE2 . 34350 1 610 . 1 . 1 80 80 LYS HE3 H 1 2.947 0.000 . 1 . . . . A 80 LYS HE3 . 34350 1 611 . 1 . 1 80 80 LYS N N 15 127.388 0.000 . 1 . . . . A 80 LYS N . 34350 1 612 . 1 . 1 81 81 GLU H H 1 7.948 0.000 . 1 . . . . A 81 GLU H . 34350 1 613 . 1 . 1 81 81 GLU HA H 1 4.526 0.000 . 1 . . . . A 81 GLU HA . 34350 1 614 . 1 . 1 81 81 GLU HB2 H 1 2.047 0.000 . 1 . . . . A 81 GLU HB2 . 34350 1 615 . 1 . 1 81 81 GLU HB3 H 1 1.878 0.000 . 1 . . . . A 81 GLU HB3 . 34350 1 616 . 1 . 1 81 81 GLU HG2 H 1 2.296 0.000 . 1 . . . . A 81 GLU HG2 . 34350 1 617 . 1 . 1 81 81 GLU HG3 H 1 2.251 0.000 . 1 . . . . A 81 GLU HG3 . 34350 1 618 . 1 . 1 81 81 GLU N N 15 119.624 0.000 . 1 . . . . A 81 GLU N . 34350 1 619 . 1 . 1 82 82 ILE H H 1 7.922 0.000 . 1 . . . . A 82 ILE H . 34350 1 620 . 1 . 1 82 82 ILE HA H 1 4.065 0.000 . 1 . . . . A 82 ILE HA . 34350 1 621 . 1 . 1 82 82 ILE HB H 1 1.733 0.000 . 1 . . . . A 82 ILE HB . 34350 1 622 . 1 . 1 82 82 ILE HG12 H 1 0.962 0.000 . 1 . . . . A 82 ILE HG12 . 34350 1 623 . 1 . 1 82 82 ILE HG13 H 1 1.336 0.000 . 1 . . . . A 82 ILE HG13 . 34350 1 624 . 1 . 1 82 82 ILE HG21 H 1 0.798 0.000 . 1 . . . . A 82 ILE HG21 . 34350 1 625 . 1 . 1 82 82 ILE HG22 H 1 0.798 0.000 . 1 . . . . A 82 ILE HG22 . 34350 1 626 . 1 . 1 82 82 ILE HG23 H 1 0.798 0.000 . 1 . . . . A 82 ILE HG23 . 34350 1 627 . 1 . 1 82 82 ILE HD11 H 1 0.770 0.000 . 1 . . . . A 82 ILE HD11 . 34350 1 628 . 1 . 1 82 82 ILE HD12 H 1 0.770 0.000 . 1 . . . . A 82 ILE HD12 . 34350 1 629 . 1 . 1 82 82 ILE HD13 H 1 0.770 0.000 . 1 . . . . A 82 ILE HD13 . 34350 1 630 . 1 . 1 82 82 ILE N N 15 126.769 0.000 . 1 . . . . A 82 ILE N . 34350 1 stop_ save_