data_4331 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4331 _Entry.Title ; Backbone 1H, 13C, and 15N Resonance Assignments of Streptomyces Subtilisin Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-04-12 _Entry.Accession_date 1999-04-13 _Entry.Last_release_date 1999-04-13 _Entry.Original_release_date 1999-04-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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_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 Hiroaki Sasakawa . . . . 4331 2 Atsuo Tamura . . . . 4331 3 Seiichi Taguchi . . . . 4331 4 Kazuyuki Akasaka . . . . 4331 5 Yoko Miyake . . . . 4331 6 Masatsune Kainosho . . . . 4331 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4331 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 4331 '15N chemical shifts' 98 4331 '1H chemical shifts' 98 4331 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 1999-05-24 . original BMRB . 4331 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4331 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Sasakawa, H., Tamura, A., Taguchi, S., Akasaka, K., Miyake, Y., Kainosho, M., "Backbone 1H, 13C, and 15N Resonance Assignments of Streptomyces Subtilisin Inhibitor," J. Biomol. NMR, in preparation (1999). ; _Citation.Title ; Backbone 1H, 13C, and 15N Resonance Assignments of Streptomyces Subtilisin Inhibitor ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 1999 _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 Hiroaki Sasakawa . . . . 4331 1 2 Atsuo Tamura . . . . 4331 1 3 Seiichi Taguchi . . . . 4331 1 4 Kazuyuki Akasaka . . . . 4331 1 5 Yoko Miyake . . . . 4331 1 6 Masatsune Kainosho . . . . 4331 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Streptomyces subtilisin inhibitor' 4331 1 'resonance assignment' 4331 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_SSI_dimer _Assembly.Sf_category assembly _Assembly.Sf_framecode SSI_dimer _Assembly.Entry_ID 4331 _Assembly.ID 1 _Assembly.Name 'Streptomyces subtilisin inhibitor' _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 23000 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 4331 1 stop_ 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 'SSI subunit 1' 1 $SSI . . . native . . . . . 4331 1 2 'SSI subunit 2' 1 $SSI . . . native . . . . . 4331 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 35 35 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 4331 1 2 disulfide single . 1 . 1 CYS 71 71 SG . 1 . 1 CYS 101 101 SG . . . . . . . . . . . . 4331 1 3 disulfide single . 2 . 1 CYS 35 35 SG . 2 . 1 CYS 50 50 SG . . . . . . . . . . . . 4331 1 4 disulfide single . 2 . 1 CYS 71 71 SG . 2 . 1 CYS 101 101 SG . . . . . . . . . . . . 4331 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 35 35 HG . . . . 4331 1 2 . 1 1 CYS 50 50 HG . . . . 4331 1 3 . 1 1 CYS 71 71 HG . . . . 4331 1 4 . 1 1 CYS 101 101 HG . . . . 4331 1 5 . 2 1 CYS 35 35 HG . . . . 4331 1 6 . 2 1 CYS 50 50 HG . . . . 4331 1 7 . 2 1 CYS 71 71 HG . . . . 4331 1 8 . 2 1 CYS 101 101 HG . . . . 4331 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID SSI abbreviation 4331 1 'Streptomyces subtilisin inhibitor' system 4331 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'protease inhibitor' 4331 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SSI _Entity.Sf_category entity _Entity.Sf_framecode SSI _Entity.Entry_ID 4331 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Streptomyces subtilisin inhibitor' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAPSALYAPSALVLTVGKGV SATTAAPERAVTLTCAPGPS GTHPAAGSACADLAAVGGDL NALTRGEDVMCPMVYDPVLL TVDGVWQGKRVSYERVFSNE CEMNAHGSSVFAF ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 113 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11500 _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 SSI abbreviation 4331 1 'Streptomyces subtilisin inhibitor' common 4331 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 4331 1 2 . ALA . 4331 1 3 . PRO . 4331 1 4 . SER . 4331 1 5 . ALA . 4331 1 6 . LEU . 4331 1 7 . TYR . 4331 1 8 . ALA . 4331 1 9 . PRO . 4331 1 10 . SER . 4331 1 11 . ALA . 4331 1 12 . LEU . 4331 1 13 . VAL . 4331 1 14 . LEU . 4331 1 15 . THR . 4331 1 16 . VAL . 4331 1 17 . GLY . 4331 1 18 . LYS . 4331 1 19 . GLY . 4331 1 20 . VAL . 4331 1 21 . SER . 4331 1 22 . ALA . 4331 1 23 . THR . 4331 1 24 . THR . 4331 1 25 . ALA . 4331 1 26 . ALA . 4331 1 27 . PRO . 4331 1 28 . GLU . 4331 1 29 . ARG . 4331 1 30 . ALA . 4331 1 31 . VAL . 4331 1 32 . THR . 4331 1 33 . LEU . 4331 1 34 . THR . 4331 1 35 . CYS . 4331 1 36 . ALA . 4331 1 37 . PRO . 4331 1 38 . GLY . 4331 1 39 . PRO . 4331 1 40 . SER . 4331 1 41 . GLY . 4331 1 42 . THR . 4331 1 43 . HIS . 4331 1 44 . PRO . 4331 1 45 . ALA . 4331 1 46 . ALA . 4331 1 47 . GLY . 4331 1 48 . SER . 4331 1 49 . ALA . 4331 1 50 . CYS . 4331 1 51 . ALA . 4331 1 52 . ASP . 4331 1 53 . LEU . 4331 1 54 . ALA . 4331 1 55 . ALA . 4331 1 56 . VAL . 4331 1 57 . GLY . 4331 1 58 . GLY . 4331 1 59 . ASP . 4331 1 60 . LEU . 4331 1 61 . ASN . 4331 1 62 . ALA . 4331 1 63 . LEU . 4331 1 64 . THR . 4331 1 65 . ARG . 4331 1 66 . GLY . 4331 1 67 . GLU . 4331 1 68 . ASP . 4331 1 69 . VAL . 4331 1 70 . MET . 4331 1 71 . CYS . 4331 1 72 . PRO . 4331 1 73 . MET . 4331 1 74 . VAL . 4331 1 75 . TYR . 4331 1 76 . ASP . 4331 1 77 . PRO . 4331 1 78 . VAL . 4331 1 79 . LEU . 4331 1 80 . LEU . 4331 1 81 . THR . 4331 1 82 . VAL . 4331 1 83 . ASP . 4331 1 84 . GLY . 4331 1 85 . VAL . 4331 1 86 . TRP . 4331 1 87 . GLN . 4331 1 88 . GLY . 4331 1 89 . LYS . 4331 1 90 . ARG . 4331 1 91 . VAL . 4331 1 92 . SER . 4331 1 93 . TYR . 4331 1 94 . GLU . 4331 1 95 . ARG . 4331 1 96 . VAL . 4331 1 97 . PHE . 4331 1 98 . SER . 4331 1 99 . ASN . 4331 1 100 . GLU . 4331 1 101 . CYS . 4331 1 102 . GLU . 4331 1 103 . MET . 4331 1 104 . ASN . 4331 1 105 . ALA . 4331 1 106 . HIS . 4331 1 107 . GLY . 4331 1 108 . SER . 4331 1 109 . SER . 4331 1 110 . VAL . 4331 1 111 . PHE . 4331 1 112 . ALA . 4331 1 113 . PHE . 4331 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4331 1 . ALA 2 2 4331 1 . PRO 3 3 4331 1 . SER 4 4 4331 1 . ALA 5 5 4331 1 . LEU 6 6 4331 1 . TYR 7 7 4331 1 . ALA 8 8 4331 1 . PRO 9 9 4331 1 . SER 10 10 4331 1 . ALA 11 11 4331 1 . LEU 12 12 4331 1 . VAL 13 13 4331 1 . LEU 14 14 4331 1 . THR 15 15 4331 1 . VAL 16 16 4331 1 . GLY 17 17 4331 1 . LYS 18 18 4331 1 . GLY 19 19 4331 1 . VAL 20 20 4331 1 . SER 21 21 4331 1 . ALA 22 22 4331 1 . THR 23 23 4331 1 . THR 24 24 4331 1 . ALA 25 25 4331 1 . ALA 26 26 4331 1 . PRO 27 27 4331 1 . GLU 28 28 4331 1 . ARG 29 29 4331 1 . ALA 30 30 4331 1 . VAL 31 31 4331 1 . THR 32 32 4331 1 . LEU 33 33 4331 1 . THR 34 34 4331 1 . CYS 35 35 4331 1 . ALA 36 36 4331 1 . PRO 37 37 4331 1 . GLY 38 38 4331 1 . PRO 39 39 4331 1 . SER 40 40 4331 1 . GLY 41 41 4331 1 . THR 42 42 4331 1 . HIS 43 43 4331 1 . PRO 44 44 4331 1 . ALA 45 45 4331 1 . ALA 46 46 4331 1 . GLY 47 47 4331 1 . SER 48 48 4331 1 . ALA 49 49 4331 1 . CYS 50 50 4331 1 . ALA 51 51 4331 1 . ASP 52 52 4331 1 . LEU 53 53 4331 1 . ALA 54 54 4331 1 . ALA 55 55 4331 1 . VAL 56 56 4331 1 . GLY 57 57 4331 1 . GLY 58 58 4331 1 . ASP 59 59 4331 1 . LEU 60 60 4331 1 . ASN 61 61 4331 1 . ALA 62 62 4331 1 . LEU 63 63 4331 1 . THR 64 64 4331 1 . ARG 65 65 4331 1 . GLY 66 66 4331 1 . GLU 67 67 4331 1 . ASP 68 68 4331 1 . VAL 69 69 4331 1 . MET 70 70 4331 1 . CYS 71 71 4331 1 . PRO 72 72 4331 1 . MET 73 73 4331 1 . VAL 74 74 4331 1 . TYR 75 75 4331 1 . ASP 76 76 4331 1 . PRO 77 77 4331 1 . VAL 78 78 4331 1 . LEU 79 79 4331 1 . LEU 80 80 4331 1 . THR 81 81 4331 1 . VAL 82 82 4331 1 . ASP 83 83 4331 1 . GLY 84 84 4331 1 . VAL 85 85 4331 1 . TRP 86 86 4331 1 . GLN 87 87 4331 1 . GLY 88 88 4331 1 . LYS 89 89 4331 1 . ARG 90 90 4331 1 . VAL 91 91 4331 1 . SER 92 92 4331 1 . TYR 93 93 4331 1 . GLU 94 94 4331 1 . ARG 95 95 4331 1 . VAL 96 96 4331 1 . PHE 97 97 4331 1 . SER 98 98 4331 1 . ASN 99 99 4331 1 . GLU 100 100 4331 1 . CYS 101 101 4331 1 . GLU 102 102 4331 1 . MET 103 103 4331 1 . ASN 104 104 4331 1 . ALA 105 105 4331 1 . HIS 106 106 4331 1 . GLY 107 107 4331 1 . SER 108 108 4331 1 . SER 109 109 4331 1 . VAL 110 110 4331 1 . PHE 111 111 4331 1 . ALA 112 112 4331 1 . PHE 113 113 4331 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 4331 _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 $SSI . 1887 . . 'Streptomyces albogriseolus' 'S. albogriseolus' . . Eubacteria . Streptomyces albogriseolus . . . . . . . . . . . . . 4331 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 4331 _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 $SSI . 'recombinant technology' . . . . . . . . . . . . . . . . 4331 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4331 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Streptomyces subtilisin inhibitor' '[U-13C; U-15N]' 1 $SSI_dimer . . . . . . 1 mM . . . . 4331 1 2 phosphate . . . . . . . 25 . . mM . . . . 4331 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 4331 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.05 na 4331 1 temperature 303 0.5 K 4331 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4331 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4331 _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 Bruker DMX . 750 . . . 4331 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 4331 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4331 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4331 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4331 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4331 _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 0.0 . indirect 0.251449530 . . . . . 4331 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4331 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4331 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4331 _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 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 HNCA 1 $sample_one . 4331 1 2 HN(CO)CA 1 $sample_one . 4331 1 3 HNCO 1 $sample_one . 4331 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.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 10 10 SER H H 1 8.42 . . 1 . . . . . . . . . 4331 1 2 . 1 1 10 10 SER C C 13 173.0 . . 1 . . . . . . . . . 4331 1 3 . 1 1 10 10 SER CA C 13 57.3 . . 1 . . . . . . . . . 4331 1 4 . 1 1 10 10 SER N N 15 116.0 . . 1 . . . . . . . . . 4331 1 5 . 1 1 11 11 ALA H H 1 9.23 . . 1 . . . . . . . . . 4331 1 6 . 1 1 11 11 ALA C C 13 174.3 . . 1 . . . . . . . . . 4331 1 7 . 1 1 11 11 ALA CA C 13 52.9 . . 1 . . . . . . . . . 4331 1 8 . 1 1 11 11 ALA N N 15 129.6 . . 1 . . . . . . . . . 4331 1 9 . 1 1 12 12 LEU H H 1 9.47 . . 1 . . . . . . . . . 4331 1 10 . 1 1 12 12 LEU C C 13 175.6 . . 1 . . . . . . . . . 4331 1 11 . 1 1 12 12 LEU CA C 13 53.9 . . 1 . . . . . . . . . 4331 1 12 . 1 1 12 12 LEU N N 15 122.8 . . 1 . . . . . . . . . 4331 1 13 . 1 1 13 13 VAL H H 1 9.17 . . 1 . . . . . . . . . 4331 1 14 . 1 1 13 13 VAL C C 13 174.6 . . 1 . . . . . . . . . 4331 1 15 . 1 1 13 13 VAL CA C 13 60.8 . . 1 . . . . . . . . . 4331 1 16 . 1 1 13 13 VAL N N 15 117.6 . . 1 . . . . . . . . . 4331 1 17 . 1 1 14 14 LEU H H 1 8.95 . . 1 . . . . . . . . . 4331 1 18 . 1 1 14 14 LEU C C 13 175.7 . . 1 . . . . . . . . . 4331 1 19 . 1 1 14 14 LEU CA C 13 55.4 . . 1 . . . . . . . . . 4331 1 20 . 1 1 14 14 LEU N N 15 130.3 . . 1 . . . . . . . . . 4331 1 21 . 1 1 15 15 THR H H 1 9.16 . . 1 . . . . . . . . . 4331 1 22 . 1 1 15 15 THR C C 13 172.3 . . 1 . . . . . . . . . 4331 1 23 . 1 1 15 15 THR CA C 13 60.4 . . 1 . . . . . . . . . 4331 1 24 . 1 1 15 15 THR N N 15 111.4 . . 1 . . . . . . . . . 4331 1 25 . 1 1 16 16 VAL H H 1 8.65 . . 1 . . . . . . . . . 4331 1 26 . 1 1 16 16 VAL C C 13 174.3 . . 1 . . . . . . . . . 4331 1 27 . 1 1 16 16 VAL CA C 13 60.2 . . 1 . . . . . . . . . 4331 1 28 . 1 1 16 16 VAL N N 15 118.3 . . 1 . . . . . . . . . 4331 1 29 . 1 1 17 17 GLY H H 1 7.94 . . 1 . . . . . . . . . 4331 1 30 . 1 1 17 17 GLY C C 13 171.3 . . 1 . . . . . . . . . 4331 1 31 . 1 1 17 17 GLY CA C 13 45.6 . . 1 . . . . . . . . . 4331 1 32 . 1 1 17 17 GLY N N 15 112.4 . . 1 . . . . . . . . . 4331 1 33 . 1 1 18 18 LYS H H 1 8.98 . . 1 . . . . . . . . . 4331 1 34 . 1 1 18 18 LYS C C 13 175.8 . . 1 . . . . . . . . . 4331 1 35 . 1 1 18 18 LYS CA C 13 56.7 . . 1 . . . . . . . . . 4331 1 36 . 1 1 18 18 LYS N N 15 121.1 . . 1 . . . . . . . . . 4331 1 37 . 1 1 19 19 GLY H H 1 7.98 . . 1 . . . . . . . . . 4331 1 38 . 1 1 19 19 GLY C C 13 171.6 . . 1 . . . . . . . . . 4331 1 39 . 1 1 19 19 GLY CA C 13 44.7 . . 1 . . . . . . . . . 4331 1 40 . 1 1 19 19 GLY N N 15 111.0 . . 1 . . . . . . . . . 4331 1 41 . 1 1 20 20 VAL H H 1 7.48 . . 1 . . . . . . . . . 4331 1 42 . 1 1 20 20 VAL C C 13 175.4 . . 1 . . . . . . . . . 4331 1 43 . 1 1 20 20 VAL CA C 13 60.9 . . 1 . . . . . . . . . 4331 1 44 . 1 1 20 20 VAL N N 15 102.7 . . 1 . . . . . . . . . 4331 1 45 . 1 1 21 21 SER H H 1 7.35 . . 1 . . . . . . . . . 4331 1 46 . 1 1 21 21 SER C C 13 174.3 . . 1 . . . . . . . . . 4331 1 47 . 1 1 21 21 SER CA C 13 56.6 . . 1 . . . . . . . . . 4331 1 48 . 1 1 21 21 SER N N 15 112.6 . . 1 . . . . . . . . . 4331 1 49 . 1 1 22 22 ALA H H 1 9.58 . . 1 . . . . . . . . . 4331 1 50 . 1 1 22 22 ALA C C 13 178.8 . . 1 . . . . . . . . . 4331 1 51 . 1 1 22 22 ALA CA C 13 55.7 . . 1 . . . . . . . . . 4331 1 52 . 1 1 22 22 ALA N N 15 127.5 . . 1 . . . . . . . . . 4331 1 53 . 1 1 23 23 THR H H 1 7.78 . . 1 . . . . . . . . . 4331 1 54 . 1 1 23 23 THR C C 13 175.9 . . 1 . . . . . . . . . 4331 1 55 . 1 1 23 23 THR CA C 13 64.2 . . 1 . . . . . . . . . 4331 1 56 . 1 1 23 23 THR N N 15 105.6 . . 1 . . . . . . . . . 4331 1 57 . 1 1 24 24 THR H H 1 7.22 . . 1 . . . . . . . . . 4331 1 58 . 1 1 24 24 THR C C 13 174.0 . . 1 . . . . . . . . . 4331 1 59 . 1 1 24 24 THR CA C 13 62.1 . . 1 . . . . . . . . . 4331 1 60 . 1 1 24 24 THR N N 15 109.0 . . 1 . . . . . . . . . 4331 1 61 . 1 1 25 25 ALA H H 1 7.95 . . 1 . . . . . . . . . 4331 1 62 . 1 1 25 25 ALA C C 13 175.9 . . 1 . . . . . . . . . 4331 1 63 . 1 1 25 25 ALA CA C 13 50.8 . . 1 . . . . . . . . . 4331 1 64 . 1 1 25 25 ALA N N 15 126.1 . . 1 . . . . . . . . . 4331 1 65 . 1 1 26 26 ALA H H 1 8.66 . . 1 . . . . . . . . . 4331 1 66 . 1 1 26 26 ALA CA C 13 50.4 . . 1 . . . . . . . . . 4331 1 67 . 1 1 26 26 ALA N N 15 130.8 . . 1 . . . . . . . . . 4331 1 68 . 1 1 27 27 PRO C C 13 175.4 . . 1 . . . . . . . . . 4331 1 69 . 1 1 28 28 GLU H H 1 9.50 . . 1 . . . . . . . . . 4331 1 70 . 1 1 28 28 GLU C C 13 176.9 . . 1 . . . . . . . . . 4331 1 71 . 1 1 28 28 GLU CA C 13 57.9 . . 1 . . . . . . . . . 4331 1 72 . 1 1 28 28 GLU N N 15 125.2 . . 1 . . . . . . . . . 4331 1 73 . 1 1 29 29 ARG H H 1 7.85 . . 1 . . . . . . . . . 4331 1 74 . 1 1 29 29 ARG C C 13 174.4 . . 1 . . . . . . . . . 4331 1 75 . 1 1 29 29 ARG CA C 13 55.5 . . 1 . . . . . . . . . 4331 1 76 . 1 1 29 29 ARG N N 15 113.4 . . 1 . . . . . . . . . 4331 1 77 . 1 1 30 30 ALA H H 1 8.69 . . 1 . . . . . . . . . 4331 1 78 . 1 1 30 30 ALA C C 13 175.7 . . 1 . . . . . . . . . 4331 1 79 . 1 1 30 30 ALA CA C 13 51.5 . . 1 . . . . . . . . . 4331 1 80 . 1 1 30 30 ALA N N 15 122.3 . . 1 . . . . . . . . . 4331 1 81 . 1 1 31 31 VAL H H 1 8.74 . . 1 . . . . . . . . . 4331 1 82 . 1 1 31 31 VAL C C 13 174.2 . . 1 . . . . . . . . . 4331 1 83 . 1 1 31 31 VAL CA C 13 58.6 . . 1 . . . . . . . . . 4331 1 84 . 1 1 31 31 VAL N N 15 112.0 . . 1 . . . . . . . . . 4331 1 85 . 1 1 32 32 THR H H 1 8.33 . . 1 . . . . . . . . . 4331 1 86 . 1 1 32 32 THR C C 13 173.9 . . 1 . . . . . . . . . 4331 1 87 . 1 1 32 32 THR CA C 13 58.9 . . 1 . . . . . . . . . 4331 1 88 . 1 1 32 32 THR N N 15 108.7 . . 1 . . . . . . . . . 4331 1 89 . 1 1 33 33 LEU H H 1 9.00 . . 1 . . . . . . . . . 4331 1 90 . 1 1 33 33 LEU C C 13 174.4 . . 1 . . . . . . . . . 4331 1 91 . 1 1 33 33 LEU CA C 13 55.0 . . 1 . . . . . . . . . 4331 1 92 . 1 1 33 33 LEU N N 15 120.8 . . 1 . . . . . . . . . 4331 1 93 . 1 1 34 34 THR H H 1 8.98 . . 1 . . . . . . . . . 4331 1 94 . 1 1 34 34 THR C C 13 174.0 . . 1 . . . . . . . . . 4331 1 95 . 1 1 34 34 THR CA C 13 61.9 . . 1 . . . . . . . . . 4331 1 96 . 1 1 34 34 THR N N 15 122.7 . . 1 . . . . . . . . . 4331 1 97 . 1 1 35 35 CYS H H 1 7.74 . . 1 . . . . . . . . . 4331 1 98 . 1 1 35 35 CYS C C 13 173.2 . . 1 . . . . . . . . . 4331 1 99 . 1 1 35 35 CYS CA C 13 53.4 . . 1 . . . . . . . . . 4331 1 100 . 1 1 35 35 CYS N N 15 115.6 . . 1 . . . . . . . . . 4331 1 101 . 1 1 36 36 ALA H H 1 7.47 . . 1 . . . . . . . . . 4331 1 102 . 1 1 36 36 ALA CA C 13 50.1 . . 1 . . . . . . . . . 4331 1 103 . 1 1 36 36 ALA N N 15 122.7 . . 1 . . . . . . . . . 4331 1 104 . 1 1 37 37 PRO C C 13 175.6 . . 1 . . . . . . . . . 4331 1 105 . 1 1 37 37 PRO CA C 13 65.9 . . 1 . . . . . . . . . 4331 1 106 . 1 1 38 38 GLY H H 1 7.15 . . 1 . . . . . . . . . 4331 1 107 . 1 1 38 38 GLY CA C 13 44.9 . . 1 . . . . . . . . . 4331 1 108 . 1 1 38 38 GLY N N 15 108.7 . . 1 . . . . . . . . . 4331 1 109 . 1 1 39 39 PRO C C 13 177.8 . . 1 . . . . . . . . . 4331 1 110 . 1 1 39 39 PRO CA C 13 62.9 . . 1 . . . . . . . . . 4331 1 111 . 1 1 40 40 SER H H 1 9.20 . . 1 . . . . . . . . . 4331 1 112 . 1 1 40 40 SER C C 13 172.3 . . 1 . . . . . . . . . 4331 1 113 . 1 1 40 40 SER CA C 13 60.3 . . 1 . . . . . . . . . 4331 1 114 . 1 1 40 40 SER N N 15 118.6 . . 1 . . . . . . . . . 4331 1 115 . 1 1 41 41 GLY H H 1 8.08 . . 1 . . . . . . . . . 4331 1 116 . 1 1 41 41 GLY C C 13 174.5 . . 1 . . . . . . . . . 4331 1 117 . 1 1 41 41 GLY CA C 13 44.6 . . 1 . . . . . . . . . 4331 1 118 . 1 1 41 41 GLY N N 15 106.0 . . 1 . . . . . . . . . 4331 1 119 . 1 1 42 42 THR H H 1 8.12 . . 1 . . . . . . . . . 4331 1 120 . 1 1 42 42 THR C C 13 174.4 . . 1 . . . . . . . . . 4331 1 121 . 1 1 42 42 THR CA C 13 62.2 . . 1 . . . . . . . . . 4331 1 122 . 1 1 42 42 THR N N 15 107.7 . . 1 . . . . . . . . . 4331 1 123 . 1 1 43 43 HIS H H 1 8.26 . . 1 . . . . . . . . . 4331 1 124 . 1 1 43 43 HIS CA C 13 50.8 . . 1 . . . . . . . . . 4331 1 125 . 1 1 43 43 HIS N N 15 125.5 . . 1 . . . . . . . . . 4331 1 126 . 1 1 44 44 PRO C C 13 176.9 . . 1 . . . . . . . . . 4331 1 127 . 1 1 44 44 PRO CA C 13 64.8 . . 1 . . . . . . . . . 4331 1 128 . 1 1 45 45 ALA H H 1 11.05 . . 1 . . . . . . . . . 4331 1 129 . 1 1 45 45 ALA C C 13 176.4 . . 1 . . . . . . . . . 4331 1 130 . 1 1 45 45 ALA CA C 13 50.0 . . 1 . . . . . . . . . 4331 1 131 . 1 1 45 45 ALA N N 15 130.8 . . 1 . . . . . . . . . 4331 1 132 . 1 1 46 46 ALA H H 1 7.61 . . 1 . . . . . . . . . 4331 1 133 . 1 1 46 46 ALA C C 13 179.0 . . 1 . . . . . . . . . 4331 1 134 . 1 1 46 46 ALA CA C 13 56.2 . . 1 . . . . . . . . . 4331 1 135 . 1 1 46 46 ALA N N 15 121.2 . . 1 . . . . . . . . . 4331 1 136 . 1 1 47 47 GLY H H 1 8.75 . . 1 . . . . . . . . . 4331 1 137 . 1 1 47 47 GLY C C 13 177.1 . . 1 . . . . . . . . . 4331 1 138 . 1 1 47 47 GLY CA C 13 47.9 . . 1 . . . . . . . . . 4331 1 139 . 1 1 47 47 GLY N N 15 103.5 . . 1 . . . . . . . . . 4331 1 140 . 1 1 48 48 SER H H 1 7.99 . . 1 . . . . . . . . . 4331 1 141 . 1 1 48 48 SER C C 13 175.7 . . 1 . . . . . . . . . 4331 1 142 . 1 1 48 48 SER CA C 13 61.6 . . 1 . . . . . . . . . 4331 1 143 . 1 1 48 48 SER N N 15 119.2 . . 1 . . . . . . . . . 4331 1 144 . 1 1 49 49 ALA H H 1 8.85 . . 1 . . . . . . . . . 4331 1 145 . 1 1 49 49 ALA C C 13 179.8 . . 1 . . . . . . . . . 4331 1 146 . 1 1 49 49 ALA CA C 13 55.5 . . 1 . . . . . . . . . 4331 1 147 . 1 1 49 49 ALA N N 15 125.2 . . 1 . . . . . . . . . 4331 1 148 . 1 1 50 50 CYS H H 1 8.64 . . 1 . . . . . . . . . 4331 1 149 . 1 1 50 50 CYS C C 13 177.4 . . 1 . . . . . . . . . 4331 1 150 . 1 1 50 50 CYS CA C 13 59.4 . . 1 . . . . . . . . . 4331 1 151 . 1 1 50 50 CYS N N 15 114.2 . . 1 . . . . . . . . . 4331 1 152 . 1 1 51 51 ALA H H 1 7.62 . . 1 . . . . . . . . . 4331 1 153 . 1 1 51 51 ALA C C 13 180.7 . . 1 . . . . . . . . . 4331 1 154 . 1 1 51 51 ALA CA C 13 55.7 . . 1 . . . . . . . . . 4331 1 155 . 1 1 51 51 ALA N N 15 123.9 . . 1 . . . . . . . . . 4331 1 156 . 1 1 52 52 ASP H H 1 8.53 . . 1 . . . . . . . . . 4331 1 157 . 1 1 52 52 ASP C C 13 179.2 . . 1 . . . . . . . . . 4331 1 158 . 1 1 52 52 ASP CA C 13 57.6 . . 1 . . . . . . . . . 4331 1 159 . 1 1 52 52 ASP N N 15 121.5 . . 1 . . . . . . . . . 4331 1 160 . 1 1 53 53 LEU H H 1 7.80 . . 1 . . . . . . . . . 4331 1 161 . 1 1 53 53 LEU C C 13 179.5 . . 1 . . . . . . . . . 4331 1 162 . 1 1 53 53 LEU CA C 13 57.3 . . 1 . . . . . . . . . 4331 1 163 . 1 1 53 53 LEU N N 15 117.6 . . 1 . . . . . . . . . 4331 1 164 . 1 1 54 54 ALA H H 1 8.44 . . 1 . . . . . . . . . 4331 1 165 . 1 1 54 54 ALA C C 13 181.6 . . 1 . . . . . . . . . 4331 1 166 . 1 1 54 54 ALA CA C 13 55.4 . . 1 . . . . . . . . . 4331 1 167 . 1 1 54 54 ALA N N 15 122.4 . . 1 . . . . . . . . . 4331 1 168 . 1 1 55 55 ALA H H 1 7.92 . . 1 . . . . . . . . . 4331 1 169 . 1 1 55 55 ALA C C 13 179.4 . . 1 . . . . . . . . . 4331 1 170 . 1 1 55 55 ALA CA C 13 55.2 . . 1 . . . . . . . . . 4331 1 171 . 1 1 55 55 ALA N N 15 120.6 . . 1 . . . . . . . . . 4331 1 172 . 1 1 56 56 VAL H H 1 6.96 . . 1 . . . . . . . . . 4331 1 173 . 1 1 56 56 VAL C C 13 177.7 . . 1 . . . . . . . . . 4331 1 174 . 1 1 56 56 VAL CA C 13 60.1 . . 1 . . . . . . . . . 4331 1 175 . 1 1 56 56 VAL N N 15 105.4 . . 1 . . . . . . . . . 4331 1 176 . 1 1 57 57 GLY H H 1 7.93 . . 1 . . . . . . . . . 4331 1 177 . 1 1 57 57 GLY C C 13 175.6 . . 1 . . . . . . . . . 4331 1 178 . 1 1 57 57 GLY CA C 13 47.9 . . 1 . . . . . . . . . 4331 1 179 . 1 1 57 57 GLY N N 15 113.4 . . 1 . . . . . . . . . 4331 1 180 . 1 1 58 58 GLY H H 1 8.16 . . 1 . . . . . . . . . 4331 1 181 . 1 1 58 58 GLY C C 13 171.5 . . 1 . . . . . . . . . 4331 1 182 . 1 1 58 58 GLY CA C 13 44.8 . . 1 . . . . . . . . . 4331 1 183 . 1 1 58 58 GLY N N 15 104.0 . . 1 . . . . . . . . . 4331 1 184 . 1 1 59 59 ASP H H 1 7.03 . . 1 . . . . . . . . . 4331 1 185 . 1 1 59 59 ASP C C 13 176.1 . . 1 . . . . . . . . . 4331 1 186 . 1 1 59 59 ASP CA C 13 52.5 . . 1 . . . . . . . . . 4331 1 187 . 1 1 59 59 ASP N N 15 117.6 . . 1 . . . . . . . . . 4331 1 188 . 1 1 60 60 LEU H H 1 7.74 . . 1 . . . . . . . . . 4331 1 189 . 1 1 60 60 LEU C C 13 178.6 . . 1 . . . . . . . . . 4331 1 190 . 1 1 60 60 LEU CA C 13 57.9 . . 1 . . . . . . . . . 4331 1 191 . 1 1 60 60 LEU N N 15 125.6 . . 1 . . . . . . . . . 4331 1 192 . 1 1 61 61 ASN H H 1 8.11 . . 1 . . . . . . . . . 4331 1 193 . 1 1 61 61 ASN C C 13 179.0 . . 1 . . . . . . . . . 4331 1 194 . 1 1 61 61 ASN CA C 13 55.4 . . 1 . . . . . . . . . 4331 1 195 . 1 1 61 61 ASN N N 15 114.1 . . 1 . . . . . . . . . 4331 1 196 . 1 1 62 62 ALA H H 1 7.71 . . 1 . . . . . . . . . 4331 1 197 . 1 1 62 62 ALA C C 13 177.7 . . 1 . . . . . . . . . 4331 1 198 . 1 1 62 62 ALA CA C 13 52.2 . . 1 . . . . . . . . . 4331 1 199 . 1 1 62 62 ALA N N 15 120.7 . . 1 . . . . . . . . . 4331 1 200 . 1 1 63 63 LEU H H 1 6.95 . . 1 . . . . . . . . . 4331 1 201 . 1 1 63 63 LEU C C 13 177.4 . . 1 . . . . . . . . . 4331 1 202 . 1 1 63 63 LEU CA C 13 55.7 . . 1 . . . . . . . . . 4331 1 203 . 1 1 63 63 LEU N N 15 118.5 . . 1 . . . . . . . . . 4331 1 204 . 1 1 64 64 THR H H 1 8.06 . . 1 . . . . . . . . . 4331 1 205 . 1 1 64 64 THR C C 13 177.4 . . 1 . . . . . . . . . 4331 1 206 . 1 1 64 64 THR CA C 13 52.6 . . 1 . . . . . . . . . 4331 1 207 . 1 1 64 64 THR N N 15 120.5 . . 1 . . . . . . . . . 4331 1 208 . 1 1 65 65 ARG H H 1 8.06 . . 1 . . . . . . . . . 4331 1 209 . 1 1 65 65 ARG C C 13 177.2 . . 1 . . . . . . . . . 4331 1 210 . 1 1 65 65 ARG CA C 13 55.7 . . 1 . . . . . . . . . 4331 1 211 . 1 1 65 65 ARG N N 15 120.5 . . 1 . . . . . . . . . 4331 1 212 . 1 1 66 66 GLY H H 1 8.58 . . 1 . . . . . . . . . 4331 1 213 . 1 1 66 66 GLY C C 13 175.7 . . 1 . . . . . . . . . 4331 1 214 . 1 1 66 66 GLY CA C 13 47.0 . . 1 . . . . . . . . . 4331 1 215 . 1 1 66 66 GLY N N 15 113.7 . . 1 . . . . . . . . . 4331 1 216 . 1 1 67 67 GLU H H 1 8.66 . . 1 . . . . . . . . . 4331 1 217 . 1 1 67 67 GLU C C 13 176.8 . . 1 . . . . . . . . . 4331 1 218 . 1 1 67 67 GLU CA C 13 58.1 . . 1 . . . . . . . . . 4331 1 219 . 1 1 67 67 GLU N N 15 122.8 . . 1 . . . . . . . . . 4331 1 220 . 1 1 68 68 ASP H H 1 8.61 . . 1 . . . . . . . . . 4331 1 221 . 1 1 68 68 ASP C C 13 175.8 . . 1 . . . . . . . . . 4331 1 222 . 1 1 68 68 ASP CA C 13 54.5 . . 1 . . . . . . . . . 4331 1 223 . 1 1 68 68 ASP N N 15 117.5 . . 1 . . . . . . . . . 4331 1 224 . 1 1 69 69 VAL H H 1 7.26 . . 1 . . . . . . . . . 4331 1 225 . 1 1 69 69 VAL C C 13 175.8 . . 1 . . . . . . . . . 4331 1 226 . 1 1 69 69 VAL CA C 13 63.1 . . 1 . . . . . . . . . 4331 1 227 . 1 1 69 69 VAL N N 15 119.1 . . 1 . . . . . . . . . 4331 1 228 . 1 1 70 70 MET H H 1 8.74 . . 1 . . . . . . . . . 4331 1 229 . 1 1 70 70 MET C C 13 176.9 . . 1 . . . . . . . . . 4331 1 230 . 1 1 70 70 MET CA C 13 54.7 . . 1 . . . . . . . . . 4331 1 231 . 1 1 70 70 MET N N 15 127.8 . . 1 . . . . . . . . . 4331 1 232 . 1 1 71 71 CYS H H 1 8.71 . . 1 . . . . . . . . . 4331 1 233 . 1 1 71 71 CYS CA C 13 51.6 . . 1 . . . . . . . . . 4331 1 234 . 1 1 71 71 CYS N N 15 122.7 . . 1 . . . . . . . . . 4331 1 235 . 1 1 72 72 PRO C C 13 175.8 . . 1 . . . . . . . . . 4331 1 236 . 1 1 73 73 MET H H 1 7.62 . . 1 . . . . . . . . . 4331 1 237 . 1 1 73 73 MET C C 13 175.5 . . 1 . . . . . . . . . 4331 1 238 . 1 1 73 73 MET CA C 13 54.9 . . 1 . . . . . . . . . 4331 1 239 . 1 1 73 73 MET N N 15 117.5 . . 1 . . . . . . . . . 4331 1 240 . 1 1 74 74 VAL H H 1 8.53 . . 1 . . . . . . . . . 4331 1 241 . 1 1 74 74 VAL C C 13 174.4 . . 1 . . . . . . . . . 4331 1 242 . 1 1 74 74 VAL CA C 13 61.4 . . 1 . . . . . . . . . 4331 1 243 . 1 1 74 74 VAL N N 15 120.6 . . 1 . . . . . . . . . 4331 1 244 . 1 1 75 75 TYR H H 1 7.80 . . 1 . . . . . . . . . 4331 1 245 . 1 1 75 75 TYR C C 13 174.1 . . 1 . . . . . . . . . 4331 1 246 . 1 1 75 75 TYR CA C 13 57.9 . . 1 . . . . . . . . . 4331 1 247 . 1 1 75 75 TYR N N 15 129.2 . . 1 . . . . . . . . . 4331 1 248 . 1 1 76 76 ASP H H 1 8.44 . . 1 . . . . . . . . . 4331 1 249 . 1 1 76 76 ASP CA C 13 52.4 . . 1 . . . . . . . . . 4331 1 250 . 1 1 76 76 ASP N N 15 127.0 . . 1 . . . . . . . . . 4331 1 251 . 1 1 77 77 PRO C C 13 177.5 . . 1 . . . . . . . . . 4331 1 252 . 1 1 77 77 PRO CA C 13 63.7 . . 1 . . . . . . . . . 4331 1 253 . 1 1 78 78 VAL H H 1 8.33 . . 1 . . . . . . . . . 4331 1 254 . 1 1 78 78 VAL C C 13 172.5 . . 1 . . . . . . . . . 4331 1 255 . 1 1 78 78 VAL CA C 13 59.4 . . 1 . . . . . . . . . 4331 1 256 . 1 1 78 78 VAL N N 15 114.5 . . 1 . . . . . . . . . 4331 1 257 . 1 1 79 79 LEU H H 1 8.76 . . 1 . . . . . . . . . 4331 1 258 . 1 1 79 79 LEU C C 13 175.5 . . 1 . . . . . . . . . 4331 1 259 . 1 1 79 79 LEU CA C 13 53.1 . . 1 . . . . . . . . . 4331 1 260 . 1 1 79 79 LEU N N 15 125.1 . . 1 . . . . . . . . . 4331 1 261 . 1 1 80 80 LEU H H 1 9.17 . . 1 . . . . . . . . . 4331 1 262 . 1 1 80 80 LEU C C 13 176.3 . . 1 . . . . . . . . . 4331 1 263 . 1 1 80 80 LEU CA C 13 53.0 . . 1 . . . . . . . . . 4331 1 264 . 1 1 80 80 LEU N N 15 133.1 . . 1 . . . . . . . . . 4331 1 265 . 1 1 81 81 THR H H 1 8.99 . . 1 . . . . . . . . . 4331 1 266 . 1 1 81 81 THR C C 13 173.8 . . 1 . . . . . . . . . 4331 1 267 . 1 1 81 81 THR CA C 13 60.2 . . 1 . . . . . . . . . 4331 1 268 . 1 1 81 81 THR N N 15 114.6 . . 1 . . . . . . . . . 4331 1 269 . 1 1 82 82 VAL H H 1 8.86 . . 1 . . . . . . . . . 4331 1 270 . 1 1 82 82 VAL C C 13 174.1 . . 1 . . . . . . . . . 4331 1 271 . 1 1 82 82 VAL CA C 13 62.4 . . 1 . . . . . . . . . 4331 1 272 . 1 1 82 82 VAL N N 15 120.0 . . 1 . . . . . . . . . 4331 1 273 . 1 1 83 83 ASP H H 1 8.73 . . 1 . . . . . . . . . 4331 1 274 . 1 1 83 83 ASP C C 13 174.2 . . 1 . . . . . . . . . 4331 1 275 . 1 1 83 83 ASP CA C 13 53.5 . . 1 . . . . . . . . . 4331 1 276 . 1 1 83 83 ASP N N 15 123.3 . . 1 . . . . . . . . . 4331 1 277 . 1 1 84 84 GLY H H 1 8.37 . . 1 . . . . . . . . . 4331 1 278 . 1 1 84 84 GLY C C 13 172.2 . . 1 . . . . . . . . . 4331 1 279 . 1 1 84 84 GLY CA C 13 45.9 . . 1 . . . . . . . . . 4331 1 280 . 1 1 84 84 GLY N N 15 105.4 . . 1 . . . . . . . . . 4331 1 281 . 1 1 85 85 VAL H H 1 9.52 . . 1 . . . . . . . . . 4331 1 282 . 1 1 85 85 VAL C C 13 173.0 . . 1 . . . . . . . . . 4331 1 283 . 1 1 85 85 VAL CA C 13 59.3 . . 1 . . . . . . . . . 4331 1 284 . 1 1 85 85 VAL N N 15 123.9 . . 1 . . . . . . . . . 4331 1 285 . 1 1 86 86 TRP H H 1 9.55 . . 1 . . . . . . . . . 4331 1 286 . 1 1 86 86 TRP C C 13 174.7 . . 1 . . . . . . . . . 4331 1 287 . 1 1 86 86 TRP CA C 13 56.6 . . 1 . . . . . . . . . 4331 1 288 . 1 1 86 86 TRP N N 15 125.2 . . 1 . . . . . . . . . 4331 1 289 . 1 1 87 87 GLN H H 1 8.33 . . 1 . . . . . . . . . 4331 1 290 . 1 1 87 87 GLN C C 13 176.1 . . 1 . . . . . . . . . 4331 1 291 . 1 1 87 87 GLN CA C 13 56.6 . . 1 . . . . . . . . . 4331 1 292 . 1 1 87 87 GLN N N 15 128.6 . . 1 . . . . . . . . . 4331 1 293 . 1 1 88 88 GLY H H 1 8.31 . . 1 . . . . . . . . . 4331 1 294 . 1 1 88 88 GLY C C 13 177.0 . . 1 . . . . . . . . . 4331 1 295 . 1 1 88 88 GLY CA C 13 46.7 . . 1 . . . . . . . . . 4331 1 296 . 1 1 88 88 GLY N N 15 101.1 . . 1 . . . . . . . . . 4331 1 297 . 1 1 89 89 LYS H H 1 8.10 . . 1 . . . . . . . . . 4331 1 298 . 1 1 89 89 LYS C C 13 176.2 . . 1 . . . . . . . . . 4331 1 299 . 1 1 89 89 LYS CA C 13 54.8 . . 1 . . . . . . . . . 4331 1 300 . 1 1 89 89 LYS N N 15 120.8 . . 1 . . . . . . . . . 4331 1 301 . 1 1 90 90 ARG H H 1 9.00 . . 1 . . . . . . . . . 4331 1 302 . 1 1 90 90 ARG C C 13 176.2 . . 1 . . . . . . . . . 4331 1 303 . 1 1 90 90 ARG CA C 13 58.6 . . 1 . . . . . . . . . 4331 1 304 . 1 1 90 90 ARG N N 15 123.6 . . 1 . . . . . . . . . 4331 1 305 . 1 1 91 91 VAL H H 1 8.87 . . 1 . . . . . . . . . 4331 1 306 . 1 1 91 91 VAL C C 13 174.9 . . 1 . . . . . . . . . 4331 1 307 . 1 1 91 91 VAL CA C 13 61.6 . . 1 . . . . . . . . . 4331 1 308 . 1 1 91 91 VAL N N 15 123.1 . . 1 . . . . . . . . . 4331 1 309 . 1 1 92 92 SER H H 1 8.32 . . 1 . . . . . . . . . 4331 1 310 . 1 1 92 92 SER C C 13 173.3 . . 1 . . . . . . . . . 4331 1 311 . 1 1 92 92 SER CA C 13 58.1 . . 1 . . . . . . . . . 4331 1 312 . 1 1 92 92 SER N N 15 120.6 . . 1 . . . . . . . . . 4331 1 313 . 1 1 93 93 TYR H H 1 9.23 . . 1 . . . . . . . . . 4331 1 314 . 1 1 93 93 TYR C C 13 174.1 . . 1 . . . . . . . . . 4331 1 315 . 1 1 93 93 TYR N N 15 128.9 . . 1 . . . . . . . . . 4331 1 316 . 1 1 94 94 GLU H H 1 7.79 . . 1 . . . . . . . . . 4331 1 317 . 1 1 94 94 GLU C C 13 173.8 . . 1 . . . . . . . . . 4331 1 318 . 1 1 94 94 GLU CA C 13 54.9 . . 1 . . . . . . . . . 4331 1 319 . 1 1 94 94 GLU N N 15 127.5 . . 1 . . . . . . . . . 4331 1 320 . 1 1 95 95 ARG H H 1 8.36 . . 1 . . . . . . . . . 4331 1 321 . 1 1 95 95 ARG C C 13 174.5 . . 1 . . . . . . . . . 4331 1 322 . 1 1 95 95 ARG CA C 13 56.1 . . 1 . . . . . . . . . 4331 1 323 . 1 1 95 95 ARG N N 15 124.0 . . 1 . . . . . . . . . 4331 1 324 . 1 1 96 96 VAL H H 1 8.12 . . 1 . . . . . . . . . 4331 1 325 . 1 1 96 96 VAL C C 13 172.7 . . 1 . . . . . . . . . 4331 1 326 . 1 1 96 96 VAL CA C 13 60.8 . . 1 . . . . . . . . . 4331 1 327 . 1 1 96 96 VAL N N 15 125.4 . . 1 . . . . . . . . . 4331 1 328 . 1 1 97 97 PHE H H 1 9.43 . . 1 . . . . . . . . . 4331 1 329 . 1 1 97 97 PHE C C 13 176.5 . . 1 . . . . . . . . . 4331 1 330 . 1 1 97 97 PHE CA C 13 56.8 . . 1 . . . . . . . . . 4331 1 331 . 1 1 97 97 PHE N N 15 126.4 . . 1 . . . . . . . . . 4331 1 332 . 1 1 98 98 SER H H 1 9.30 . . 1 . . . . . . . . . 4331 1 333 . 1 1 98 98 SER C C 13 176.6 . . 1 . . . . . . . . . 4331 1 334 . 1 1 98 98 SER CA C 13 56.9 . . 1 . . . . . . . . . 4331 1 335 . 1 1 98 98 SER N N 15 116.5 . . 1 . . . . . . . . . 4331 1 336 . 1 1 99 99 ASN H H 1 7.42 . . 1 . . . . . . . . . 4331 1 337 . 1 1 99 99 ASN C C 13 175.7 . . 1 . . . . . . . . . 4331 1 338 . 1 1 99 99 ASN CA C 13 52.8 . . 1 . . . . . . . . . 4331 1 339 . 1 1 99 99 ASN N N 15 106.5 . . 1 . . . . . . . . . 4331 1 340 . 1 1 100 100 GLU H H 1 9.20 . . 1 . . . . . . . . . 4331 1 341 . 1 1 100 100 GLU C C 13 172.1 . . 1 . . . . . . . . . 4331 1 342 . 1 1 100 100 GLU CA C 13 60.3 . . 1 . . . . . . . . . 4331 1 343 . 1 1 100 100 GLU N N 15 118.6 . . 1 . . . . . . . . . 4331 1 344 . 1 1 101 101 CYS H H 1 8.10 . . 1 . . . . . . . . . 4331 1 345 . 1 1 101 101 CYS C C 13 177.2 . . 1 . . . . . . . . . 4331 1 346 . 1 1 101 101 CYS CA C 13 60.4 . . 1 . . . . . . . . . 4331 1 347 . 1 1 101 101 CYS N N 15 120.8 . . 1 . . . . . . . . . 4331 1 348 . 1 1 102 102 GLU H H 1 8.43 . . 1 . . . . . . . . . 4331 1 349 . 1 1 102 102 GLU C C 13 179.2 . . 1 . . . . . . . . . 4331 1 350 . 1 1 102 102 GLU CA C 13 59.4 . . 1 . . . . . . . . . 4331 1 351 . 1 1 102 102 GLU N N 15 121.3 . . 1 . . . . . . . . . 4331 1 352 . 1 1 103 103 MET H H 1 7.27 . . 1 . . . . . . . . . 4331 1 353 . 1 1 103 103 MET C C 13 177.2 . . 1 . . . . . . . . . 4331 1 354 . 1 1 103 103 MET CA C 13 59.5 . . 1 . . . . . . . . . 4331 1 355 . 1 1 103 103 MET N N 15 119.6 . . 1 . . . . . . . . . 4331 1 356 . 1 1 104 104 ASN H H 1 7.99 . . 1 . . . . . . . . . 4331 1 357 . 1 1 104 104 ASN C C 13 176.6 . . 1 . . . . . . . . . 4331 1 358 . 1 1 104 104 ASN CA C 13 56.0 . . 1 . . . . . . . . . 4331 1 359 . 1 1 104 104 ASN N N 15 115.3 . . 1 . . . . . . . . . 4331 1 360 . 1 1 105 105 ALA H H 1 8.17 . . 1 . . . . . . . . . 4331 1 361 . 1 1 105 105 ALA C C 13 178.1 . . 1 . . . . . . . . . 4331 1 362 . 1 1 105 105 ALA CA C 13 53.6 . . 1 . . . . . . . . . 4331 1 363 . 1 1 105 105 ALA N N 15 120.0 . . 1 . . . . . . . . . 4331 1 364 . 1 1 106 106 HIS H H 1 7.78 . . 1 . . . . . . . . . 4331 1 365 . 1 1 106 106 HIS C C 13 175.0 . . 1 . . . . . . . . . 4331 1 366 . 1 1 106 106 HIS CA C 13 58.3 . . 1 . . . . . . . . . 4331 1 367 . 1 1 106 106 HIS N N 15 116.5 . . 1 . . . . . . . . . 4331 1 368 . 1 1 107 107 GLY H H 1 7.77 . . 1 . . . . . . . . . 4331 1 369 . 1 1 107 107 GLY C C 13 173.6 . . 1 . . . . . . . . . 4331 1 370 . 1 1 107 107 GLY CA C 13 47.2 . . 1 . . . . . . . . . 4331 1 371 . 1 1 107 107 GLY N N 15 105.9 . . 1 . . . . . . . . . 4331 1 372 . 1 1 108 108 SER H H 1 8.52 . . 1 . . . . . . . . . 4331 1 373 . 1 1 108 108 SER C C 13 175.8 . . 1 . . . . . . . . . 4331 1 374 . 1 1 108 108 SER CA C 13 60.2 . . 1 . . . . . . . . . 4331 1 375 . 1 1 108 108 SER N N 15 115.7 . . 1 . . . . . . . . . 4331 1 376 . 1 1 109 109 SER H H 1 8.97 . . 1 . . . . . . . . . 4331 1 377 . 1 1 109 109 SER C C 13 175.8 . . 1 . . . . . . . . . 4331 1 378 . 1 1 109 109 SER CA C 13 60.5 . . 1 . . . . . . . . . 4331 1 379 . 1 1 109 109 SER N N 15 119.3 . . 1 . . . . . . . . . 4331 1 380 . 1 1 110 110 VAL H H 1 8.36 . . 1 . . . . . . . . . 4331 1 381 . 1 1 110 110 VAL C C 13 177.0 . . 1 . . . . . . . . . 4331 1 382 . 1 1 110 110 VAL CA C 13 66.7 . . 1 . . . . . . . . . 4331 1 383 . 1 1 110 110 VAL N N 15 121.7 . . 1 . . . . . . . . . 4331 1 384 . 1 1 111 111 PHE H H 1 7.73 . . 1 . . . . . . . . . 4331 1 385 . 1 1 111 111 PHE C C 13 174.2 . . 1 . . . . . . . . . 4331 1 386 . 1 1 111 111 PHE CA C 13 53.5 . . 1 . . . . . . . . . 4331 1 387 . 1 1 111 111 PHE N N 15 116.5 . . 1 . . . . . . . . . 4331 1 388 . 1 1 112 112 ALA H H 1 7.21 . . 1 . . . . . . . . . 4331 1 389 . 1 1 112 112 ALA C C 13 174.6 . . 1 . . . . . . . . . 4331 1 390 . 1 1 112 112 ALA CA C 13 51.0 . . 1 . . . . . . . . . 4331 1 391 . 1 1 112 112 ALA N N 15 123.8 . . 1 . . . . . . . . . 4331 1 392 . 1 1 113 113 PHE H H 1 7.11 . . 1 . . . . . . . . . 4331 1 393 . 1 1 113 113 PHE CA C 13 57.4 . . 1 . . . . . . . . . 4331 1 394 . 1 1 113 113 PHE N N 15 122.0 . . 1 . . . . . . . . . 4331 1 stop_ save_