data_11052 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11052 _Entry.Title ; Two-disulfide variant of hen lysozyme: 2SS[6-127, 64-80] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-07-23 _Entry.Accession_date 2008-07-23 _Entry.Last_release_date 2008-07-23 _Entry.Original_release_date 2008-07-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.8.120 _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_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 Keiko Sakamoto . . . . 11052 2 Ken-ichi Hirai . . . . 11052 3 Yoshiaki Kitamura . . . . 11052 4 Kouta Yamazaki . . . . 11052 5 Mitsunobu Yusa . . . . 11052 6 Naoki Tokunaga . . . . 11052 7 Gakuji Doi . . . . 11052 8 Yasuo Noda . . . . 11052 9 Hideki Tachibana . . . . 11052 10 Shin-ichi Segawa . . . . 11052 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11052 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 123 11052 '1H chemical shifts' 517 11052 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 3 . . 2011-06-30 2008-07-23 update author 'update sample description' 11052 2 . . 2009-06-01 2008-07-23 update BMRB 'complete entry citation' 11052 1 . . 2009-04-29 2008-07-23 original author 'original release' 11052 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11051 '0SS-variant of lysozyme lacking all of the disulfide bridges' 11052 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11052 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19353641 _Citation.Full_citation . _Citation.Title ; Glycerol-induced folding of unstructured disulfide-deficient lysozyme into a native-like conformation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 91 _Citation.Journal_issue 8 _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 665 _Citation.Page_last 675 _Citation.Year 2009 _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 Keiko Sakamoto . . . . 11052 1 2 Ken-ichi Hirai . . . . 11052 1 3 Yoshiaki Kitamura . . . . 11052 1 4 Kouta Yamazaki . . . . 11052 1 5 Mitsunobu Yusa . . . . 11052 1 6 Naoki Tokunaga . . . . 11052 1 7 Gakuji Doi . . . . 11052 1 8 Yasuo Noda . . . . 11052 1 9 Hideki Tachibana . . . . 11052 1 10 Shin-Ichi Segawa . . . . 11052 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11052 _Assembly.ID 1 _Assembly.Name 2SS(6-127_64-80) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14316 _Assembly.Enzyme_commission_number 3.2.1.17 _Assembly.Details 'single chain polypeptide without ligands' _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 2SS(6-127_64-80) 1 $entity_1 A . yes denatured no no . . . 11052 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 desulfide single . 1 2SS(6-127_64-80) 1 CYS 7 7 SG . 1 . 1 CYS 128 128 SG . . . 6 CYS SG . . . 127 CYS SG 11052 1 2 desulfide single . 1 2SS(6-127_64-80) 1 CYS 65 65 SG . 1 . 1 CYS 81 81 SG . . . 64 CYS SG . . . 80 CYS SG 11052 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 7 7 HG . 6 CYS HG 11052 1 2 . 1 1 CYS 65 65 HG . 64 CYS HG 11052 1 3 . 1 1 CYS 81 81 HG . 80 CYS HG 11052 1 4 . 1 1 CYS 128 128 HG . 127 CYS HG 11052 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11052 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 2SS(6-127_64-80) _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 ; MKVFGRCELAAAMKRHGLDN YRGYSLGNWVAAAKFESNFN TQATNRNTDGSTDYGILQIN SRWWCNDGRTPGSRNLANIP CSALLSSDITASVNAAKKIV SDGNGMNAWVAWRNRAKGTD VQAWIRGCRL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; hen lysozyme with Cys30, Cys76, Cys94 and Cys115 replaced by Ala and two disulfide bridges between Cys6 and Cys127, and between Cys64 and Cys80 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 0 MET . 11052 1 2 1 LYS . 11052 1 3 2 VAL . 11052 1 4 3 PHE . 11052 1 5 4 GLY . 11052 1 6 5 ARG . 11052 1 7 6 CYS . 11052 1 8 7 GLU . 11052 1 9 8 LEU . 11052 1 10 9 ALA . 11052 1 11 10 ALA . 11052 1 12 11 ALA . 11052 1 13 12 MET . 11052 1 14 13 LYS . 11052 1 15 14 ARG . 11052 1 16 15 HIS . 11052 1 17 16 GLY . 11052 1 18 17 LEU . 11052 1 19 18 ASP . 11052 1 20 19 ASN . 11052 1 21 20 TYR . 11052 1 22 21 ARG . 11052 1 23 22 GLY . 11052 1 24 23 TYR . 11052 1 25 24 SER . 11052 1 26 25 LEU . 11052 1 27 26 GLY . 11052 1 28 27 ASN . 11052 1 29 28 TRP . 11052 1 30 29 VAL . 11052 1 31 30 ALA . 11052 1 32 31 ALA . 11052 1 33 32 ALA . 11052 1 34 33 LYS . 11052 1 35 34 PHE . 11052 1 36 35 GLU . 11052 1 37 36 SER . 11052 1 38 37 ASN . 11052 1 39 38 PHE . 11052 1 40 39 ASN . 11052 1 41 40 THR . 11052 1 42 41 GLN . 11052 1 43 42 ALA . 11052 1 44 43 THR . 11052 1 45 44 ASN . 11052 1 46 45 ARG . 11052 1 47 46 ASN . 11052 1 48 47 THR . 11052 1 49 48 ASP . 11052 1 50 49 GLY . 11052 1 51 50 SER . 11052 1 52 51 THR . 11052 1 53 52 ASP . 11052 1 54 53 TYR . 11052 1 55 54 GLY . 11052 1 56 55 ILE . 11052 1 57 56 LEU . 11052 1 58 57 GLN . 11052 1 59 58 ILE . 11052 1 60 59 ASN . 11052 1 61 60 SER . 11052 1 62 61 ARG . 11052 1 63 62 TRP . 11052 1 64 63 TRP . 11052 1 65 64 CYS . 11052 1 66 65 ASN . 11052 1 67 66 ASP . 11052 1 68 67 GLY . 11052 1 69 68 ARG . 11052 1 70 69 THR . 11052 1 71 70 PRO . 11052 1 72 71 GLY . 11052 1 73 72 SER . 11052 1 74 73 ARG . 11052 1 75 74 ASN . 11052 1 76 75 LEU . 11052 1 77 76 ALA . 11052 1 78 77 ASN . 11052 1 79 78 ILE . 11052 1 80 79 PRO . 11052 1 81 80 CYS . 11052 1 82 81 SER . 11052 1 83 82 ALA . 11052 1 84 83 LEU . 11052 1 85 84 LEU . 11052 1 86 85 SER . 11052 1 87 86 SER . 11052 1 88 87 ASP . 11052 1 89 88 ILE . 11052 1 90 89 THR . 11052 1 91 90 ALA . 11052 1 92 91 SER . 11052 1 93 92 VAL . 11052 1 94 93 ASN . 11052 1 95 94 ALA . 11052 1 96 95 ALA . 11052 1 97 96 LYS . 11052 1 98 97 LYS . 11052 1 99 98 ILE . 11052 1 100 99 VAL . 11052 1 101 100 SER . 11052 1 102 101 ASP . 11052 1 103 102 GLY . 11052 1 104 103 ASN . 11052 1 105 104 GLY . 11052 1 106 105 MET . 11052 1 107 106 ASN . 11052 1 108 107 ALA . 11052 1 109 108 TRP . 11052 1 110 109 VAL . 11052 1 111 110 ALA . 11052 1 112 111 TRP . 11052 1 113 112 ARG . 11052 1 114 113 ASN . 11052 1 115 114 ARG . 11052 1 116 115 ALA . 11052 1 117 116 LYS . 11052 1 118 117 GLY . 11052 1 119 118 THR . 11052 1 120 119 ASP . 11052 1 121 120 VAL . 11052 1 122 121 GLN . 11052 1 123 122 ALA . 11052 1 124 123 TRP . 11052 1 125 124 ILE . 11052 1 126 125 ARG . 11052 1 127 126 GLY . 11052 1 128 127 CYS . 11052 1 129 128 ARG . 11052 1 130 129 LEU . 11052 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 . MET 1 1 11052 1 . LYS 2 2 11052 1 . VAL 3 3 11052 1 . PHE 4 4 11052 1 . GLY 5 5 11052 1 . ARG 6 6 11052 1 . CYS 7 7 11052 1 . GLU 8 8 11052 1 . LEU 9 9 11052 1 . ALA 10 10 11052 1 . ALA 11 11 11052 1 . ALA 12 12 11052 1 . MET 13 13 11052 1 . LYS 14 14 11052 1 . ARG 15 15 11052 1 . HIS 16 16 11052 1 . GLY 17 17 11052 1 . LEU 18 18 11052 1 . ASP 19 19 11052 1 . ASN 20 20 11052 1 . TYR 21 21 11052 1 . ARG 22 22 11052 1 . GLY 23 23 11052 1 . TYR 24 24 11052 1 . SER 25 25 11052 1 . LEU 26 26 11052 1 . GLY 27 27 11052 1 . ASN 28 28 11052 1 . TRP 29 29 11052 1 . VAL 30 30 11052 1 . ALA 31 31 11052 1 . ALA 32 32 11052 1 . ALA 33 33 11052 1 . LYS 34 34 11052 1 . PHE 35 35 11052 1 . GLU 36 36 11052 1 . SER 37 37 11052 1 . ASN 38 38 11052 1 . PHE 39 39 11052 1 . ASN 40 40 11052 1 . THR 41 41 11052 1 . GLN 42 42 11052 1 . ALA 43 43 11052 1 . THR 44 44 11052 1 . ASN 45 45 11052 1 . ARG 46 46 11052 1 . ASN 47 47 11052 1 . THR 48 48 11052 1 . ASP 49 49 11052 1 . GLY 50 50 11052 1 . SER 51 51 11052 1 . THR 52 52 11052 1 . ASP 53 53 11052 1 . TYR 54 54 11052 1 . GLY 55 55 11052 1 . ILE 56 56 11052 1 . LEU 57 57 11052 1 . GLN 58 58 11052 1 . ILE 59 59 11052 1 . ASN 60 60 11052 1 . SER 61 61 11052 1 . ARG 62 62 11052 1 . TRP 63 63 11052 1 . TRP 64 64 11052 1 . CYS 65 65 11052 1 . ASN 66 66 11052 1 . ASP 67 67 11052 1 . GLY 68 68 11052 1 . ARG 69 69 11052 1 . THR 70 70 11052 1 . PRO 71 71 11052 1 . GLY 72 72 11052 1 . SER 73 73 11052 1 . ARG 74 74 11052 1 . ASN 75 75 11052 1 . LEU 76 76 11052 1 . ALA 77 77 11052 1 . ASN 78 78 11052 1 . ILE 79 79 11052 1 . PRO 80 80 11052 1 . CYS 81 81 11052 1 . SER 82 82 11052 1 . ALA 83 83 11052 1 . LEU 84 84 11052 1 . LEU 85 85 11052 1 . SER 86 86 11052 1 . SER 87 87 11052 1 . ASP 88 88 11052 1 . ILE 89 89 11052 1 . THR 90 90 11052 1 . ALA 91 91 11052 1 . SER 92 92 11052 1 . VAL 93 93 11052 1 . ASN 94 94 11052 1 . ALA 95 95 11052 1 . ALA 96 96 11052 1 . LYS 97 97 11052 1 . LYS 98 98 11052 1 . ILE 99 99 11052 1 . VAL 100 100 11052 1 . SER 101 101 11052 1 . ASP 102 102 11052 1 . GLY 103 103 11052 1 . ASN 104 104 11052 1 . GLY 105 105 11052 1 . MET 106 106 11052 1 . ASN 107 107 11052 1 . ALA 108 108 11052 1 . TRP 109 109 11052 1 . VAL 110 110 11052 1 . ALA 111 111 11052 1 . TRP 112 112 11052 1 . ARG 113 113 11052 1 . ASN 114 114 11052 1 . ARG 115 115 11052 1 . ALA 116 116 11052 1 . LYS 117 117 11052 1 . GLY 118 118 11052 1 . THR 119 119 11052 1 . ASP 120 120 11052 1 . VAL 121 121 11052 1 . GLN 122 122 11052 1 . ALA 123 123 11052 1 . TRP 124 124 11052 1 . ILE 125 125 11052 1 . ARG 126 126 11052 1 . GLY 127 127 11052 1 . CYS 128 128 11052 1 . ARG 129 129 11052 1 . LEU 130 130 11052 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 11052 _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 . . . . . . . . . . . . . 11052 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 11052 _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 . 'recombinant technology' 'Escherichia coli' . . 83333 Escherichia coli K12 . . . . . pYK1 . . . 11052 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11052 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The pH was adjusted by adding DCl and NaOD.' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% DMSO/5% H2O' _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 2SS(6-127_64-80) '[U-99% 15N]' . . 1 $entity_1 . protein 1 . . mM . . . . 11052 1 2 'dichloroacetic acid' [U-2H] . . . . . . 60 . . mM . . . . 11052 1 3 DMSO-d6 [U-2H] . . . . . solvent 95 . . % . . . . 11052 1 4 H2O . . . . . . solvent 5 . . % . . . . 11052 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11052 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The pH was adjusted by adding DCl and NaOD.' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '95% DMSO/5% H2O' _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 2SS(6-127_64-80) '[U-99% 15N]' . . 1 $entity_1 . protein 0.2 . . mM . . . . 11052 2 2 'dichloroacetic acid' [U-2H] . . . . . . 60 . . mM . . . . 11052 2 3 DMSO-d6 [U-2H] . . . . . solvent 95 . . % . . . . 11052 2 4 H2O . . . . . . solvent 5 . . % . . . . 11052 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11052 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 5.5 . pH 11052 1 pressure 1 . atm 11052 1 temperature 298 . K 11052 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11052 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11052 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11052 1 processing 11052 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11052 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11052 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11052 2 'peak picking' 11052 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11052 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11052 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 11052 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 11052 _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 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11052 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11052 1 3 '3D 1H-15N HSQC-NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11052 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11052 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11052 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'separate tube (no insert) similar to the experimental sample tube' 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 H 1 DMSO-d6 'methyl protons' . . . . ppm 2.55 internal direct 1.000000000 . . . . . 11052 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 11052 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11052 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11052 1 2 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 11052 1 3 '3D 1H-15N HSQC-NOESY-HSQC' 1 $sample_1 isotropic 11052 1 4 '2D 1H-15N HSQC' 2 $sample_2 isotropic 11052 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 3 3 VAL H H 1 7.95 0.02 . 1 . . . . . 2 VAL H . 11052 1 2 . 1 1 3 3 VAL HA H 1 4.18 0.02 . 1 . . . . . 2 VAL HA . 11052 1 3 . 1 1 3 3 VAL HB H 1 1.92 0.02 . 1 . . . . . 2 VAL HB . 11052 1 4 . 1 1 3 3 VAL HG11 H 1 0.79 0.02 . 2 . . . . . 2 VAL MG1 . 11052 1 5 . 1 1 3 3 VAL HG12 H 1 0.79 0.02 . 2 . . . . . 2 VAL MG1 . 11052 1 6 . 1 1 3 3 VAL HG13 H 1 0.79 0.02 . 2 . . . . . 2 VAL MG1 . 11052 1 7 . 1 1 3 3 VAL N N 15 116.55 0.1 . 1 . . . . . 2 VAL N . 11052 1 8 . 1 1 4 4 PHE H H 1 8.18 0.02 . 1 . . . . . 3 PHE H . 11052 1 9 . 1 1 4 4 PHE HA H 1 4.61 0.02 . 1 . . . . . 3 PHE HA . 11052 1 10 . 1 1 4 4 PHE HB2 H 1 3.06 0.02 . 2 . . . . . 3 PHE HB2 . 11052 1 11 . 1 1 4 4 PHE HB3 H 1 2.82 0.02 . 2 . . . . . 3 PHE HB3 . 11052 1 12 . 1 1 4 4 PHE N N 15 120.22 0.1 . 1 . . . . . 3 PHE N . 11052 1 13 . 1 1 5 5 GLY H H 1 8.30 0.02 . 1 . . . . . 4 GLY H . 11052 1 14 . 1 1 5 5 GLY HA2 H 1 3.91 0.02 . 2 . . . . . 4 GLY HA2 . 11052 1 15 . 1 1 5 5 GLY HA3 H 1 3.77 0.02 . 2 . . . . . 4 GLY HA3 . 11052 1 16 . 1 1 5 5 GLY N N 15 106.39 0.1 . 1 . . . . . 4 GLY N . 11052 1 17 . 1 1 6 6 ARG H H 1 8.27 0.02 . 1 . . . . . 5 ARG H . 11052 1 18 . 1 1 6 6 ARG HA H 1 4.27 0.02 . 1 . . . . . 5 ARG HA . 11052 1 19 . 1 1 6 6 ARG HB2 H 1 1.78 0.02 . 2 . . . . . 5 ARG HB2 . 11052 1 20 . 1 1 6 6 ARG HB3 H 1 1.56 0.02 . 2 . . . . . 5 ARG HB3 . 11052 1 21 . 1 1 6 6 ARG N N 15 118.07 0.1 . 1 . . . . . 5 ARG N . 11052 1 22 . 1 1 7 7 CYS H H 1 8.48 0.02 . 1 . . . . . 6 CYS H . 11052 1 23 . 1 1 7 7 CYS HA H 1 4.54 0.02 . 1 . . . . . 6 CYS HA . 11052 1 24 . 1 1 7 7 CYS HB2 H 1 3.12 0.02 . 2 . . . . . 6 CYS HB2 . 11052 1 25 . 1 1 7 7 CYS HB3 H 1 2.97 0.02 . 2 . . . . . 6 CYS HB3 . 11052 1 26 . 1 1 7 7 CYS N N 15 117.07 0.1 . 1 . . . . . 6 CYS N . 11052 1 27 . 1 1 8 8 GLU H H 1 8.07 0.02 . 1 . . . . . 7 GLU H . 11052 1 28 . 1 1 8 8 GLU HA H 1 4.26 0.02 . 1 . . . . . 7 GLU HA . 11052 1 29 . 1 1 8 8 GLU HB2 H 1 1.86 0.02 . 2 . . . . . 7 GLU HB2 . 11052 1 30 . 1 1 8 8 GLU HG2 H 1 2.28 0.02 . 2 . . . . . 7 GLU HG2 . 11052 1 31 . 1 1 8 8 GLU N N 15 118.95 0.1 . 1 . . . . . 7 GLU N . 11052 1 32 . 1 1 9 9 LEU H H 1 8.07 0.02 . 1 . . . . . 8 LEU H . 11052 1 33 . 1 1 9 9 LEU HA H 1 4.26 0.02 . 1 . . . . . 8 LEU HA . 11052 1 34 . 1 1 9 9 LEU HB2 H 1 1.62 0.02 . 2 . . . . . 8 LEU HB2 . 11052 1 35 . 1 1 9 9 LEU HB3 H 1 1.51 0.02 . 2 . . . . . 8 LEU HB3 . 11052 1 36 . 1 1 9 9 LEU HD11 H 1 0.86 0.02 . 2 . . . . . 8 LEU MD1 . 11052 1 37 . 1 1 9 9 LEU HD12 H 1 0.86 0.02 . 2 . . . . . 8 LEU MD1 . 11052 1 38 . 1 1 9 9 LEU HD13 H 1 0.86 0.02 . 2 . . . . . 8 LEU MD1 . 11052 1 39 . 1 1 9 9 LEU N N 15 119.96 0.1 . 1 . . . . . 8 LEU N . 11052 1 40 . 1 1 10 10 ALA H H 1 8.13 0.02 . 1 . . . . . 9 ALA H . 11052 1 41 . 1 1 10 10 ALA HA H 1 4.19 0.02 . 1 . . . . . 9 ALA HA . 11052 1 42 . 1 1 10 10 ALA HB1 H 1 1.28 0.02 . 1 . . . . . 9 ALA MB . 11052 1 43 . 1 1 10 10 ALA HB2 H 1 1.28 0.02 . 1 . . . . . 9 ALA MB . 11052 1 44 . 1 1 10 10 ALA HB3 H 1 1.28 0.02 . 1 . . . . . 9 ALA MB . 11052 1 45 . 1 1 10 10 ALA N N 15 121.17 0.1 . 1 . . . . . 9 ALA N . 11052 1 46 . 1 1 11 11 ALA H H 1 7.99 0.02 . 1 . . . . . 10 ALA H . 11052 1 47 . 1 1 11 11 ALA HA H 1 4.20 0.02 . 1 . . . . . 10 ALA HA . 11052 1 48 . 1 1 11 11 ALA HB1 H 1 1.27 0.02 . 1 . . . . . 10 ALA MB . 11052 1 49 . 1 1 11 11 ALA HB2 H 1 1.27 0.02 . 1 . . . . . 10 ALA MB . 11052 1 50 . 1 1 11 11 ALA HB3 H 1 1.27 0.02 . 1 . . . . . 10 ALA MB . 11052 1 51 . 1 1 11 11 ALA N N 15 119.19 0.1 . 1 . . . . . 10 ALA N . 11052 1 52 . 1 1 12 12 ALA H H 1 7.96 0.02 . 1 . . . . . 11 ALA H . 11052 1 53 . 1 1 12 12 ALA HA H 1 4.18 0.02 . 1 . . . . . 11 ALA HA . 11052 1 54 . 1 1 12 12 ALA HB1 H 1 1.24 0.02 . 1 . . . . . 11 ALA MB . 11052 1 55 . 1 1 12 12 ALA HB2 H 1 1.24 0.02 . 1 . . . . . 11 ALA MB . 11052 1 56 . 1 1 12 12 ALA HB3 H 1 1.24 0.02 . 1 . . . . . 11 ALA MB . 11052 1 57 . 1 1 12 12 ALA N N 15 119.25 0.1 . 1 . . . . . 11 ALA N . 11052 1 58 . 1 1 13 13 MET H H 1 7.97 0.02 . 1 . . . . . 12 MET H . 11052 1 59 . 1 1 13 13 MET HA H 1 4.31 0.02 . 1 . . . . . 12 MET HA . 11052 1 60 . 1 1 13 13 MET HB2 H 1 1.90 0.02 . 2 . . . . . 12 MET HB2 . 11052 1 61 . 1 1 13 13 MET HG2 H 1 2.52 0.02 . 2 . . . . . 12 MET HG2 . 11052 1 62 . 1 1 13 13 MET N N 15 115.80 0.1 . 1 . . . . . 12 MET N . 11052 1 63 . 1 1 14 14 LYS H H 1 7.87 0.02 . 1 . . . . . 13 LYS H . 11052 1 64 . 1 1 14 14 LYS HA H 1 4.20 0.02 . 1 . . . . . 13 LYS HA . 11052 1 65 . 1 1 14 14 LYS HB2 H 1 1.69 0.02 . 2 . . . . . 13 LYS HB2 . 11052 1 66 . 1 1 14 14 LYS HB3 H 1 1.58 0.02 . 2 . . . . . 13 LYS HB3 . 11052 1 67 . 1 1 14 14 LYS HG2 H 1 1.33 0.02 . 2 . . . . . 13 LYS HG2 . 11052 1 68 . 1 1 14 14 LYS N N 15 117.98 0.1 . 1 . . . . . 13 LYS N . 11052 1 69 . 1 1 15 15 ARG H H 1 8.05 0.02 . 1 . . . . . 14 ARG H . 11052 1 70 . 1 1 15 15 ARG HA H 1 4.24 0.02 . 1 . . . . . 14 ARG HA . 11052 1 71 . 1 1 15 15 ARG HB2 H 1 1.70 0.02 . 2 . . . . . 14 ARG HB2 . 11052 1 72 . 1 1 15 15 ARG HB3 H 1 1.57 0.02 . 2 . . . . . 14 ARG HB3 . 11052 1 73 . 1 1 15 15 ARG N N 15 118.28 0.1 . 1 . . . . . 14 ARG N . 11052 1 74 . 1 1 16 16 HIS H H 1 8.19 0.02 . 1 . . . . . 15 HIS H . 11052 1 75 . 1 1 16 16 HIS HA H 1 4.62 0.02 . 1 . . . . . 15 HIS HA . 11052 1 76 . 1 1 16 16 HIS HB2 H 1 3.15 0.02 . 2 . . . . . 15 HIS HB2 . 11052 1 77 . 1 1 16 16 HIS HB3 H 1 3.05 0.02 . 2 . . . . . 15 HIS HB3 . 11052 1 78 . 1 1 16 16 HIS N N 15 115.93 0.1 . 1 . . . . . 15 HIS N . 11052 1 79 . 1 1 17 17 GLY H H 1 8.32 0.02 . 1 . . . . . 16 GLY H . 11052 1 80 . 1 1 17 17 GLY HA2 H 1 3.90 0.02 . 2 . . . . . 16 GLY HA2 . 11052 1 81 . 1 1 17 17 GLY HA3 H 1 3.77 0.02 . 2 . . . . . 16 GLY HA3 . 11052 1 82 . 1 1 17 17 GLY N N 15 106.85 0.1 . 1 . . . . . 16 GLY N . 11052 1 83 . 1 1 18 18 LEU H H 1 8.18 0.02 . 1 . . . . . 17 LEU H . 11052 1 84 . 1 1 18 18 LEU HA H 1 4.35 0.02 . 1 . . . . . 17 LEU HA . 11052 1 85 . 1 1 18 18 LEU HB2 H 1 1.60 0.02 . 2 . . . . . 17 LEU HB2 . 11052 1 86 . 1 1 18 18 LEU HB3 H 1 1.48 0.02 . 2 . . . . . 17 LEU HB3 . 11052 1 87 . 1 1 18 18 LEU HD11 H 1 0.89 0.02 . 2 . . . . . 17 LEU MD1 . 11052 1 88 . 1 1 18 18 LEU HD12 H 1 0.89 0.02 . 2 . . . . . 17 LEU MD1 . 11052 1 89 . 1 1 18 18 LEU HD13 H 1 0.89 0.02 . 2 . . . . . 17 LEU MD1 . 11052 1 90 . 1 1 18 18 LEU N N 15 118.99 0.1 . 1 . . . . . 17 LEU N . 11052 1 91 . 1 1 19 19 ASP H H 1 8.36 0.02 . 1 . . . . . 18 ASP H . 11052 1 92 . 1 1 19 19 ASP HA H 1 4.56 0.02 . 1 . . . . . 18 ASP HA . 11052 1 93 . 1 1 19 19 ASP HB2 H 1 2.73 0.02 . 2 . . . . . 18 ASP HB2 . 11052 1 94 . 1 1 19 19 ASP HB3 H 1 2.56 0.02 . 2 . . . . . 18 ASP HB3 . 11052 1 95 . 1 1 19 19 ASP N N 15 117.47 0.1 . 1 . . . . . 18 ASP N . 11052 1 96 . 1 1 20 20 ASN H H 1 8.04 0.02 . 1 . . . . . 19 ASN H . 11052 1 97 . 1 1 20 20 ASN HA H 1 4.51 0.02 . 1 . . . . . 19 ASN HA . 11052 1 98 . 1 1 20 20 ASN HB2 H 1 2.54 0.02 . 2 . . . . . 19 ASN HB2 . 11052 1 99 . 1 1 20 20 ASN HB3 H 1 2.43 0.02 . 2 . . . . . 19 ASN HB3 . 11052 1 100 . 1 1 20 20 ASN N N 15 116.65 0.1 . 1 . . . . . 19 ASN N . 11052 1 101 . 1 1 21 21 TYR H H 1 7.87 0.02 . 1 . . . . . 20 TYR H . 11052 1 102 . 1 1 21 21 TYR HA H 1 4.38 0.02 . 1 . . . . . 20 TYR HA . 11052 1 103 . 1 1 21 21 TYR HB2 H 1 2.95 0.02 . 2 . . . . . 20 TYR HB2 . 11052 1 104 . 1 1 21 21 TYR HB3 H 1 2.73 0.02 . 2 . . . . . 20 TYR HB3 . 11052 1 105 . 1 1 21 21 TYR N N 15 117.08 0.1 . 1 . . . . . 20 TYR N . 11052 1 106 . 1 1 22 22 ARG H H 1 8.13 0.02 . 1 . . . . . 21 ARG H . 11052 1 107 . 1 1 22 22 ARG HA H 1 4.23 0.02 . 1 . . . . . 21 ARG HA . 11052 1 108 . 1 1 22 22 ARG HB2 H 1 1.73 0.02 . 2 . . . . . 21 ARG HB2 . 11052 1 109 . 1 1 22 22 ARG HB3 H 1 1.56 0.02 . 2 . . . . . 21 ARG HB3 . 11052 1 110 . 1 1 22 22 ARG HD2 H 1 3.10 0.02 . 2 . . . . . 21 ARG HD2 . 11052 1 111 . 1 1 22 22 ARG HG2 H 1 1.48 0.02 . 2 . . . . . 21 ARG HG2 . 11052 1 112 . 1 1 22 22 ARG N N 15 118.24 0.1 . 1 . . . . . 21 ARG N . 11052 1 113 . 1 1 23 23 GLY H H 1 7.99 0.02 . 1 . . . . . 22 GLY H . 11052 1 114 . 1 1 23 23 GLY HA2 H 1 3.71 0.02 . 2 . . . . . 22 GLY HA2 . 11052 1 115 . 1 1 23 23 GLY N N 15 106.08 0.1 . 1 . . . . . 22 GLY N . 11052 1 116 . 1 1 24 24 TYR H H 1 8.02 0.02 . 1 . . . . . 23 TYR H . 11052 1 117 . 1 1 24 24 TYR HA H 1 4.54 0.02 . 1 . . . . . 23 TYR HA . 11052 1 118 . 1 1 24 24 TYR HB2 H 1 2.94 0.02 . 2 . . . . . 23 TYR HB2 . 11052 1 119 . 1 1 24 24 TYR HB3 H 1 2.70 0.02 . 2 . . . . . 23 TYR HB3 . 11052 1 120 . 1 1 24 24 TYR N N 15 116.64 0.1 . 1 . . . . . 23 TYR N . 11052 1 121 . 1 1 25 25 SER H H 1 8.27 0.02 . 1 . . . . . 24 SER H . 11052 1 122 . 1 1 25 25 SER HA H 1 4.39 0.02 . 1 . . . . . 24 SER HA . 11052 1 123 . 1 1 25 25 SER HB2 H 1 3.67 0.02 . 2 . . . . . 24 SER HB2 . 11052 1 124 . 1 1 25 25 SER N N 15 114.45 0.1 . 1 . . . . . 24 SER N . 11052 1 125 . 1 1 26 26 LEU H H 1 8.16 0.02 . 1 . . . . . 25 LEU H . 11052 1 126 . 1 1 26 26 LEU HA H 1 4.34 0.02 . 1 . . . . . 25 LEU HA . 11052 1 127 . 1 1 26 26 LEU HB2 H 1 1.66 0.02 . 2 . . . . . 25 LEU HB2 . 11052 1 128 . 1 1 26 26 LEU HB3 H 1 1.56 0.02 . 2 . . . . . 25 LEU HB3 . 11052 1 129 . 1 1 26 26 LEU HD11 H 1 0.87 0.02 . 2 . . . . . 25 LEU MD1 . 11052 1 130 . 1 1 26 26 LEU HD12 H 1 0.87 0.02 . 2 . . . . . 25 LEU MD1 . 11052 1 131 . 1 1 26 26 LEU HD13 H 1 0.87 0.02 . 2 . . . . . 25 LEU MD1 . 11052 1 132 . 1 1 26 26 LEU N N 15 120.99 0.1 . 1 . . . . . 25 LEU N . 11052 1 133 . 1 1 27 27 GLY H H 1 8.21 0.02 . 1 . . . . . 26 GLY H . 11052 1 134 . 1 1 27 27 GLY HA2 H 1 3.72 0.02 . 2 . . . . . 26 GLY HA2 . 11052 1 135 . 1 1 27 27 GLY N N 15 105.53 0.1 . 1 . . . . . 26 GLY N . 11052 1 136 . 1 1 28 28 ASN H H 1 8.11 0.02 . 1 . . . . . 27 ASN H . 11052 1 137 . 1 1 28 28 ASN HA H 1 4.58 0.02 . 1 . . . . . 27 ASN HA . 11052 1 138 . 1 1 28 28 ASN HB2 H 1 2.60 0.02 . 2 . . . . . 27 ASN HB2 . 11052 1 139 . 1 1 28 28 ASN HB3 H 1 2.45 0.02 . 2 . . . . . 27 ASN HB3 . 11052 1 140 . 1 1 28 28 ASN N N 15 117.11 0.1 . 1 . . . . . 27 ASN N . 11052 1 141 . 1 1 29 29 TRP H H 1 8.18 0.02 . 1 . . . . . 28 TRP H . 11052 1 142 . 1 1 29 29 TRP HA H 1 4.46 0.02 . 1 . . . . . 28 TRP HA . 11052 1 143 . 1 1 29 29 TRP HB2 H 1 3.22 0.02 . 2 . . . . . 28 TRP HB2 . 11052 1 144 . 1 1 29 29 TRP HB3 H 1 3.07 0.02 . 2 . . . . . 28 TRP HB3 . 11052 1 145 . 1 1 29 29 TRP N N 15 119.73 0.1 . 1 . . . . . 28 TRP N . 11052 1 146 . 1 1 30 30 VAL H H 1 7.85 0.02 . 1 . . . . . 29 VAL H . 11052 1 147 . 1 1 30 30 VAL HA H 1 3.96 0.02 . 1 . . . . . 29 VAL HA . 11052 1 148 . 1 1 30 30 VAL HB H 1 2.03 0.02 . 1 . . . . . 29 VAL HB . 11052 1 149 . 1 1 30 30 VAL HG11 H 1 0.85 0.02 . 2 . . . . . 29 VAL MG1 . 11052 1 150 . 1 1 30 30 VAL HG12 H 1 0.85 0.02 . 2 . . . . . 29 VAL MG1 . 11052 1 151 . 1 1 30 30 VAL HG13 H 1 0.85 0.02 . 2 . . . . . 29 VAL MG1 . 11052 1 152 . 1 1 30 30 VAL N N 15 116.14 0.1 . 1 . . . . . 29 VAL N . 11052 1 153 . 1 1 31 31 ALA H H 1 7.97 0.02 . 1 . . . . . 30 ALA H . 11052 1 154 . 1 1 31 31 ALA HA H 1 4.18 0.02 . 1 . . . . . 30 ALA HA . 11052 1 155 . 1 1 31 31 ALA HB1 H 1 1.28 0.02 . 1 . . . . . 30 ALA MB . 11052 1 156 . 1 1 31 31 ALA HB2 H 1 1.28 0.02 . 1 . . . . . 30 ALA MB . 11052 1 157 . 1 1 31 31 ALA HB3 H 1 1.28 0.02 . 1 . . . . . 30 ALA MB . 11052 1 158 . 1 1 31 31 ALA N N 15 122.66 0.1 . 1 . . . . . 30 ALA N . 11052 1 159 . 1 1 32 32 ALA H H 1 7.89 0.02 . 1 . . . . . 31 ALA H . 11052 1 160 . 1 1 32 32 ALA HA H 1 4.19 0.02 . 1 . . . . . 31 ALA HA . 11052 1 161 . 1 1 32 32 ALA HB1 H 1 1.26 0.02 . 1 . . . . . 31 ALA MB . 11052 1 162 . 1 1 32 32 ALA HB2 H 1 1.26 0.02 . 1 . . . . . 31 ALA MB . 11052 1 163 . 1 1 32 32 ALA HB3 H 1 1.26 0.02 . 1 . . . . . 31 ALA MB . 11052 1 164 . 1 1 32 32 ALA N N 15 118.98 0.1 . 1 . . . . . 31 ALA N . 11052 1 165 . 1 1 33 33 ALA H H 1 7.96 0.02 . 1 . . . . . 32 ALA H . 11052 1 166 . 1 1 33 33 ALA N N 15 119.25 0.1 . 1 . . . . . 32 ALA N . 11052 1 167 . 1 1 34 34 LYS H H 1 7.85 0.02 . 1 . . . . . 33 LYS H . 11052 1 168 . 1 1 34 34 LYS HB2 H 1 1.55 0.02 . 2 . . . . . 33 LYS HB2 . 11052 1 169 . 1 1 34 34 LYS N N 15 116.03 0.1 . 1 . . . . . 33 LYS N . 11052 1 170 . 1 1 35 35 PHE H H 1 7.91 0.02 . 1 . . . . . 34 PHE H . 11052 1 171 . 1 1 35 35 PHE HA H 1 4.52 0.02 . 1 . . . . . 34 PHE HA . 11052 1 172 . 1 1 35 35 PHE HB2 H 1 3.12 0.02 . 2 . . . . . 34 PHE HB2 . 11052 1 173 . 1 1 35 35 PHE HB3 H 1 2.86 0.02 . 2 . . . . . 34 PHE HB3 . 11052 1 174 . 1 1 35 35 PHE N N 15 116.16 0.1 . 1 . . . . . 34 PHE N . 11052 1 175 . 1 1 36 36 GLU H H 1 8.07 0.02 . 1 . . . . . 35 GLU H . 11052 1 176 . 1 1 36 36 GLU HA H 1 4.14 0.02 . 1 . . . . . 35 GLU HA . 11052 1 177 . 1 1 36 36 GLU HB2 H 1 1.99 0.02 . 2 . . . . . 35 GLU HB2 . 11052 1 178 . 1 1 36 36 GLU HB3 H 1 1.84 0.02 . 2 . . . . . 35 GLU HB3 . 11052 1 179 . 1 1 36 36 GLU HG2 H 1 2.33 0.02 . 2 . . . . . 35 GLU HG2 . 11052 1 180 . 1 1 36 36 GLU N N 15 117.38 0.1 . 1 . . . . . 35 GLU N . 11052 1 181 . 1 1 37 37 SER H H 1 7.93 0.02 . 1 . . . . . 36 SER H . 11052 1 182 . 1 1 37 37 SER HA H 1 4.34 0.02 . 1 . . . . . 36 SER HA . 11052 1 183 . 1 1 37 37 SER HB2 H 1 3.62 0.02 . 2 . . . . . 36 SER HB2 . 11052 1 184 . 1 1 37 37 SER N N 15 113.46 0.1 . 1 . . . . . 36 SER N . 11052 1 185 . 1 1 38 38 ASN H H 1 8.19 0.02 . 1 . . . . . 37 ASN H . 11052 1 186 . 1 1 38 38 ASN HA H 1 4.54 0.02 . 1 . . . . . 37 ASN HA . 11052 1 187 . 1 1 38 38 ASN HB2 H 1 2.54 0.02 . 2 . . . . . 37 ASN HB2 . 11052 1 188 . 1 1 38 38 ASN HB3 H 1 2.42 0.02 . 2 . . . . . 37 ASN HB3 . 11052 1 189 . 1 1 38 38 ASN N N 15 118.75 0.1 . 1 . . . . . 37 ASN N . 11052 1 190 . 1 1 39 39 PHE H H 1 8.07 0.02 . 1 . . . . . 38 PHE H . 11052 1 191 . 1 1 39 39 PHE HA H 1 4.47 0.02 . 1 . . . . . 38 PHE HA . 11052 1 192 . 1 1 39 39 PHE HB2 H 1 3.06 0.02 . 2 . . . . . 38 PHE HB2 . 11052 1 193 . 1 1 39 39 PHE HB3 H 1 2.79 0.02 . 2 . . . . . 38 PHE HB3 . 11052 1 194 . 1 1 39 39 PHE N N 15 116.43 0.1 . 1 . . . . . 38 PHE N . 11052 1 195 . 1 1 40 40 ASN H H 1 8.33 0.02 . 1 . . . . . 39 ASN H . 11052 1 196 . 1 1 40 40 ASN HA H 1 4.66 0.02 . 1 . . . . . 39 ASN HA . 11052 1 197 . 1 1 40 40 ASN HB2 H 1 2.69 0.02 . 2 . . . . . 39 ASN HB2 . 11052 1 198 . 1 1 40 40 ASN HB3 H 1 2.53 0.02 . 2 . . . . . 39 ASN HB3 . 11052 1 199 . 1 1 40 40 ASN N N 15 117.87 0.1 . 1 . . . . . 39 ASN N . 11052 1 200 . 1 1 41 41 THR H H 1 7.77 0.02 . 1 . . . . . 40 THR H . 11052 1 201 . 1 1 41 41 THR HA H 1 4.18 0.02 . 1 . . . . . 40 THR HA . 11052 1 202 . 1 1 41 41 THR HG21 H 1 1.09 0.02 . 1 . . . . . 40 THR MG . 11052 1 203 . 1 1 41 41 THR HG22 H 1 1.09 0.02 . 1 . . . . . 40 THR MG . 11052 1 204 . 1 1 41 41 THR HG23 H 1 1.09 0.02 . 1 . . . . . 40 THR MG . 11052 1 205 . 1 1 41 41 THR N N 15 111.36 0.1 . 1 . . . . . 40 THR N . 11052 1 206 . 1 1 42 42 GLN H H 1 8.04 0.02 . 1 . . . . . 41 GLN H . 11052 1 207 . 1 1 42 42 GLN HA H 1 4.25 0.02 . 1 . . . . . 41 GLN HA . 11052 1 208 . 1 1 42 42 GLN HB2 H 1 1.99 0.02 . 2 . . . . . 41 GLN HB2 . 11052 1 209 . 1 1 42 42 GLN HB3 H 1 1.82 0.02 . 2 . . . . . 41 GLN HB3 . 11052 1 210 . 1 1 42 42 GLN HG2 H 1 2.16 0.02 . 2 . . . . . 41 GLN HG2 . 11052 1 211 . 1 1 42 42 GLN N N 15 118.54 0.1 . 1 . . . . . 41 GLN N . 11052 1 212 . 1 1 43 43 ALA H H 1 8.00 0.02 . 1 . . . . . 42 ALA H . 11052 1 213 . 1 1 43 43 ALA HA H 1 4.34 0.02 . 1 . . . . . 42 ALA HA . 11052 1 214 . 1 1 43 43 ALA HB1 H 1 1.27 0.02 . 1 . . . . . 42 ALA MB . 11052 1 215 . 1 1 43 43 ALA HB2 H 1 1.27 0.02 . 1 . . . . . 42 ALA MB . 11052 1 216 . 1 1 43 43 ALA HB3 H 1 1.27 0.02 . 1 . . . . . 42 ALA MB . 11052 1 217 . 1 1 43 43 ALA N N 15 121.41 0.1 . 1 . . . . . 42 ALA N . 11052 1 218 . 1 1 44 44 THR H H 1 7.75 0.02 . 1 . . . . . 43 THR H . 11052 1 219 . 1 1 44 44 THR HA H 1 4.23 0.02 . 1 . . . . . 43 THR HA . 11052 1 220 . 1 1 44 44 THR HB H 1 4.05 0.02 . 1 . . . . . 43 THR HB . 11052 1 221 . 1 1 44 44 THR HG21 H 1 1.08 0.02 . 1 . . . . . 43 THR MG . 11052 1 222 . 1 1 44 44 THR HG22 H 1 1.08 0.02 . 1 . . . . . 43 THR MG . 11052 1 223 . 1 1 44 44 THR HG23 H 1 1.08 0.02 . 1 . . . . . 43 THR MG . 11052 1 224 . 1 1 44 44 THR N N 15 109.71 0.1 . 1 . . . . . 43 THR N . 11052 1 225 . 1 1 45 45 ASN H H 1 8.10 0.02 . 1 . . . . . 44 ASN H . 11052 1 226 . 1 1 45 45 ASN HA H 1 4.57 0.02 . 1 . . . . . 44 ASN HA . 11052 1 227 . 1 1 45 45 ASN HB2 H 1 2.59 0.02 . 2 . . . . . 44 ASN HB2 . 11052 1 228 . 1 1 45 45 ASN N N 15 118.66 0.1 . 1 . . . . . 44 ASN N . 11052 1 229 . 1 1 46 46 ARG H H 1 8.04 0.02 . 1 . . . . . 45 ARG H . 11052 1 230 . 1 1 46 46 ARG HA H 1 4.26 0.02 . 1 . . . . . 45 ARG HA . 11052 1 231 . 1 1 46 46 ARG HB2 H 1 1.77 0.02 . 2 . . . . . 45 ARG HB2 . 11052 1 232 . 1 1 46 46 ARG HB3 H 1 1.56 0.02 . 2 . . . . . 45 ARG HB3 . 11052 1 233 . 1 1 46 46 ARG N N 15 117.70 0.1 . 1 . . . . . 45 ARG N . 11052 1 234 . 1 1 47 47 ASN H H 1 8.26 0.02 . 1 . . . . . 46 ASN H . 11052 1 235 . 1 1 47 47 ASN HA H 1 4.64 0.02 . 1 . . . . . 46 ASN HA . 11052 1 236 . 1 1 47 47 ASN HB2 H 1 2.67 0.02 . 2 . . . . . 46 ASN HB2 . 11052 1 237 . 1 1 47 47 ASN HB3 H 1 2.54 0.02 . 2 . . . . . 46 ASN HB3 . 11052 1 238 . 1 1 47 47 ASN N N 15 117.73 0.1 . 1 . . . . . 46 ASN N . 11052 1 239 . 1 1 48 48 THR H H 1 7.74 0.02 . 1 . . . . . 47 THR H . 11052 1 240 . 1 1 48 48 THR HA H 1 4.19 0.02 . 1 . . . . . 47 THR HA . 11052 1 241 . 1 1 48 48 THR HG21 H 1 1.06 0.02 . 1 . . . . . 47 THR MG . 11052 1 242 . 1 1 48 48 THR HG22 H 1 1.06 0.02 . 1 . . . . . 47 THR MG . 11052 1 243 . 1 1 48 48 THR HG23 H 1 1.06 0.02 . 1 . . . . . 47 THR MG . 11052 1 244 . 1 1 48 48 THR N N 15 110.84 0.1 . 1 . . . . . 47 THR N . 11052 1 245 . 1 1 49 49 ASP H H 1 8.29 0.02 . 1 . . . . . 48 ASP H . 11052 1 246 . 1 1 49 49 ASP HA H 1 4.61 0.02 . 1 . . . . . 48 ASP HA . 11052 1 247 . 1 1 49 49 ASP HB2 H 1 2.79 0.02 . 2 . . . . . 48 ASP HB2 . 11052 1 248 . 1 1 49 49 ASP HB3 H 1 2.62 0.02 . 2 . . . . . 48 ASP HB3 . 11052 1 249 . 1 1 49 49 ASP N N 15 118.31 0.1 . 1 . . . . . 48 ASP N . 11052 1 250 . 1 1 50 50 GLY H H 1 8.01 0.02 . 1 . . . . . 49 GLY H . 11052 1 251 . 1 1 50 50 GLY HA2 H 1 3.79 0.02 . 2 . . . . . 49 GLY HA2 . 11052 1 252 . 1 1 50 50 GLY N N 15 105.26 0.1 . 1 . . . . . 49 GLY N . 11052 1 253 . 1 1 51 51 SER H H 1 7.95 0.02 . 1 . . . . . 50 SER H . 11052 1 254 . 1 1 51 51 SER HA H 1 4.45 0.02 . 1 . . . . . 50 SER HA . 11052 1 255 . 1 1 51 51 SER HB2 H 1 3.64 0.02 . 2 . . . . . 50 SER HB2 . 11052 1 256 . 1 1 51 51 SER N N 15 112.93 0.1 . 1 . . . . . 50 SER N . 11052 1 257 . 1 1 52 52 THR H H 1 7.87 0.02 . 1 . . . . . 51 THR H . 11052 1 258 . 1 1 52 52 THR HA H 1 4.30 0.02 . 1 . . . . . 51 THR HA . 11052 1 259 . 1 1 52 52 THR HB H 1 4.11 0.02 . 1 . . . . . 51 THR HB . 11052 1 260 . 1 1 52 52 THR HG21 H 1 1.07 0.02 . 1 . . . . . 51 THR MG . 11052 1 261 . 1 1 52 52 THR HG22 H 1 1.07 0.02 . 1 . . . . . 51 THR MG . 11052 1 262 . 1 1 52 52 THR HG23 H 1 1.07 0.02 . 1 . . . . . 51 THR MG . 11052 1 263 . 1 1 52 52 THR N N 15 112.27 0.1 . 1 . . . . . 51 THR N . 11052 1 264 . 1 1 53 53 ASP H H 1 8.23 0.02 . 1 . . . . . 52 ASP H . 11052 1 265 . 1 1 53 53 ASP HA H 1 4.57 0.02 . 1 . . . . . 52 ASP HA . 11052 1 266 . 1 1 53 53 ASP HB2 H 1 2.70 0.02 . 2 . . . . . 52 ASP HB2 . 11052 1 267 . 1 1 53 53 ASP HB3 H 1 2.48 0.02 . 2 . . . . . 52 ASP HB3 . 11052 1 268 . 1 1 53 53 ASP N N 15 118.57 0.1 . 1 . . . . . 52 ASP N . 11052 1 269 . 1 1 54 54 TYR H H 1 7.89 0.02 . 1 . . . . . 53 TYR H . 11052 1 270 . 1 1 54 54 TYR HA H 1 4.35 0.02 . 1 . . . . . 53 TYR HA . 11052 1 271 . 1 1 54 54 TYR HB2 H 1 2.94 0.02 . 2 . . . . . 53 TYR HB2 . 11052 1 272 . 1 1 54 54 TYR HB3 H 1 2.74 0.02 . 2 . . . . . 53 TYR HB3 . 11052 1 273 . 1 1 54 54 TYR N N 15 116.97 0.1 . 1 . . . . . 53 TYR N . 11052 1 274 . 1 1 55 55 GLY H H 1 8.19 0.02 . 1 . . . . . 54 GLY H . 11052 1 275 . 1 1 55 55 GLY HA2 H 1 3.76 0.02 . 2 . . . . . 54 GLY HA2 . 11052 1 276 . 1 1 55 55 GLY N N 15 106.43 0.1 . 1 . . . . . 54 GLY N . 11052 1 277 . 1 1 56 56 ILE H H 1 7.81 0.02 . 1 . . . . . 55 ILE H . 11052 1 278 . 1 1 56 56 ILE HA H 1 4.18 0.02 . 1 . . . . . 55 ILE HA . 11052 1 279 . 1 1 56 56 ILE HB H 1 1.76 0.02 . 1 . . . . . 55 ILE HB . 11052 1 280 . 1 1 56 56 ILE HD11 H 1 0.84 0.02 . 1 . . . . . 55 ILE MD . 11052 1 281 . 1 1 56 56 ILE HD12 H 1 0.84 0.02 . 1 . . . . . 55 ILE MD . 11052 1 282 . 1 1 56 56 ILE HD13 H 1 0.84 0.02 . 1 . . . . . 55 ILE MD . 11052 1 283 . 1 1 56 56 ILE HG12 H 1 1.42 0.02 . 2 . . . . . 55 ILE HG12 . 11052 1 284 . 1 1 56 56 ILE HG13 H 1 1.10 0.02 . 2 . . . . . 55 ILE HG13 . 11052 1 285 . 1 1 56 56 ILE N N 15 116.14 0.1 . 1 . . . . . 55 ILE N . 11052 1 286 . 1 1 57 57 LEU H H 1 8.08 0.02 . 1 . . . . . 56 LEU H . 11052 1 287 . 1 1 57 57 LEU HA H 1 4.30 0.02 . 1 . . . . . 56 LEU HA . 11052 1 288 . 1 1 57 57 LEU HB2 H 1 1.62 0.02 . 2 . . . . . 56 LEU HB2 . 11052 1 289 . 1 1 57 57 LEU HB3 H 1 1.50 0.02 . 2 . . . . . 56 LEU HB3 . 11052 1 290 . 1 1 57 57 LEU HD11 H 1 0.83 0.02 . 2 . . . . . 56 LEU MD1 . 11052 1 291 . 1 1 57 57 LEU HD12 H 1 0.83 0.02 . 2 . . . . . 56 LEU MD1 . 11052 1 292 . 1 1 57 57 LEU HD13 H 1 0.83 0.02 . 2 . . . . . 56 LEU MD1 . 11052 1 293 . 1 1 57 57 LEU N N 15 121.92 0.1 . 1 . . . . . 56 LEU N . 11052 1 294 . 1 1 58 58 GLN H H 1 8.02 0.02 . 1 . . . . . 57 GLN H . 11052 1 295 . 1 1 58 58 GLN HA H 1 4.26 0.02 . 1 . . . . . 57 GLN HA . 11052 1 296 . 1 1 58 58 GLN HB2 H 1 1.88 0.02 . 2 . . . . . 57 GLN HB2 . 11052 1 297 . 1 1 58 58 GLN HB3 H 1 1.82 0.02 . 2 . . . . . 57 GLN HB3 . 11052 1 298 . 1 1 58 58 GLN HG2 H 1 2.14 0.02 . 2 . . . . . 57 GLN HG2 . 11052 1 299 . 1 1 58 58 GLN N N 15 118.79 0.1 . 1 . . . . . 57 GLN N . 11052 1 300 . 1 1 59 59 ILE H H 1 7.81 0.02 . 1 . . . . . 58 ILE H . 11052 1 301 . 1 1 59 59 ILE HA H 1 4.16 0.02 . 1 . . . . . 58 ILE HA . 11052 1 302 . 1 1 59 59 ILE HB H 1 1.73 0.02 . 1 . . . . . 58 ILE HB . 11052 1 303 . 1 1 59 59 ILE HD11 H 1 0.82 0.02 . 1 . . . . . 58 ILE MD . 11052 1 304 . 1 1 59 59 ILE HD12 H 1 0.82 0.02 . 1 . . . . . 58 ILE MD . 11052 1 305 . 1 1 59 59 ILE HD13 H 1 0.82 0.02 . 1 . . . . . 58 ILE MD . 11052 1 306 . 1 1 59 59 ILE HG12 H 1 1.42 0.02 . 2 . . . . . 58 ILE HG12 . 11052 1 307 . 1 1 59 59 ILE HG13 H 1 1.08 0.02 . 2 . . . . . 58 ILE HG13 . 11052 1 308 . 1 1 59 59 ILE N N 15 117.08 0.1 . 1 . . . . . 58 ILE N . 11052 1 309 . 1 1 60 60 ASN H H 1 8.26 0.02 . 1 . . . . . 59 ASN H . 11052 1 310 . 1 1 60 60 ASN HA H 1 4.65 0.02 . 1 . . . . . 59 ASN HA . 11052 1 311 . 1 1 60 60 ASN HB2 H 1 2.65 0.02 . 2 . . . . . 59 ASN HB2 . 11052 1 312 . 1 1 60 60 ASN HB3 H 1 2.52 0.02 . 2 . . . . . 59 ASN HB3 . 11052 1 313 . 1 1 60 60 ASN N N 15 120.61 0.1 . 1 . . . . . 59 ASN N . 11052 1 314 . 1 1 61 61 SER H H 1 7.96 0.02 . 1 . . . . . 60 SER H . 11052 1 315 . 1 1 61 61 SER HA H 1 4.24 0.02 . 1 . . . . . 60 SER HA . 11052 1 316 . 1 1 61 61 SER HB2 H 1 3.67 0.02 . 2 . . . . . 60 SER HB2 . 11052 1 317 . 1 1 61 61 SER N N 15 114.31 0.1 . 1 . . . . . 60 SER N . 11052 1 318 . 1 1 62 62 ARG H H 1 8.12 0.02 . 1 . . . . . 61 ARG H . 11052 1 319 . 1 1 62 62 ARG HA H 1 4.22 0.02 . 1 . . . . . 61 ARG HA . 11052 1 320 . 1 1 62 62 ARG HB2 H 1 1.63 0.02 . 2 . . . . . 61 ARG HB2 . 11052 1 321 . 1 1 62 62 ARG HB3 H 1 1.52 0.02 . 2 . . . . . 61 ARG HB3 . 11052 1 322 . 1 1 62 62 ARG N N 15 119.38 0.1 . 1 . . . . . 61 ARG N . 11052 1 323 . 1 1 63 63 TRP H H 1 7.93 0.02 . 1 . . . . . 62 TRP H . 11052 1 324 . 1 1 63 63 TRP HA H 1 4.56 0.02 . 1 . . . . . 62 TRP HA . 11052 1 325 . 1 1 63 63 TRP HB2 H 1 3.17 0.02 . 2 . . . . . 62 TRP HB2 . 11052 1 326 . 1 1 63 63 TRP HB3 H 1 3.05 0.02 . 2 . . . . . 62 TRP HB3 . 11052 1 327 . 1 1 63 63 TRP N N 15 118.13 0.1 . 1 . . . . . 62 TRP N . 11052 1 328 . 1 1 65 65 CYS H H 1 8.18 0.02 . 1 . . . . . 64 CYS H . 11052 1 329 . 1 1 65 65 CYS HA H 1 4.53 0.02 . 1 . . . . . 64 CYS HA . 11052 1 330 . 1 1 65 65 CYS HB2 H 1 3.13 0.02 . 2 . . . . . 64 CYS HB2 . 11052 1 331 . 1 1 65 65 CYS HB3 H 1 2.96 0.02 . 2 . . . . . 64 CYS HB3 . 11052 1 332 . 1 1 65 65 CYS N N 15 115.75 0.1 . 1 . . . . . 64 CYS N . 11052 1 333 . 1 1 66 66 ASN H H 1 8.43 0.02 . 1 . . . . . 65 ASN H . 11052 1 334 . 1 1 66 66 ASN HA H 1 4.65 0.02 . 1 . . . . . 65 ASN HA . 11052 1 335 . 1 1 66 66 ASN HB2 H 1 2.70 0.02 . 2 . . . . . 65 ASN HB2 . 11052 1 336 . 1 1 66 66 ASN HB3 H 1 2.57 0.02 . 2 . . . . . 65 ASN HB3 . 11052 1 337 . 1 1 66 66 ASN N N 15 117.80 0.1 . 1 . . . . . 65 ASN N . 11052 1 338 . 1 1 67 67 ASP H H 1 8.45 0.02 . 1 . . . . . 66 ASP H . 11052 1 339 . 1 1 67 67 ASP HA H 1 4.65 0.02 . 1 . . . . . 66 ASP HA . 11052 1 340 . 1 1 67 67 ASP HB2 H 1 2.76 0.02 . 2 . . . . . 66 ASP HB2 . 11052 1 341 . 1 1 67 67 ASP HB3 H 1 2.63 0.02 . 2 . . . . . 66 ASP HB3 . 11052 1 342 . 1 1 67 67 ASP N N 15 119.24 0.1 . 1 . . . . . 66 ASP N . 11052 1 343 . 1 1 68 68 GLY H H 1 8.24 0.02 . 1 . . . . . 67 GLY H . 11052 1 344 . 1 1 68 68 GLY HA2 H 1 3.77 0.02 . 2 . . . . . 67 GLY HA2 . 11052 1 345 . 1 1 68 68 GLY N N 15 105.11 0.1 . 1 . . . . . 67 GLY N . 11052 1 346 . 1 1 69 69 ARG H H 1 7.93 0.02 . 1 . . . . . 68 ARG H . 11052 1 347 . 1 1 69 69 ARG HA H 1 4.64 0.02 . 1 . . . . . 68 ARG HA . 11052 1 348 . 1 1 69 69 ARG HB2 H 1 1.75 0.02 . 2 . . . . . 68 ARG HB2 . 11052 1 349 . 1 1 69 69 ARG HG2 H 1 1.53 0.02 . 2 . . . . . 68 ARG HG2 . 11052 1 350 . 1 1 69 69 ARG N N 15 117.06 0.1 . 1 . . . . . 68 ARG N . 11052 1 351 . 1 1 70 70 THR H H 1 7.95 0.02 . 1 . . . . . 69 THR H . 11052 1 352 . 1 1 70 70 THR HA H 1 4.41 0.02 . 1 . . . . . 69 THR HA . 11052 1 353 . 1 1 70 70 THR HB H 1 3.98 0.02 . 1 . . . . . 69 THR HB . 11052 1 354 . 1 1 70 70 THR HG21 H 1 1.13 0.02 . 1 . . . . . 69 THR MG . 11052 1 355 . 1 1 70 70 THR HG22 H 1 1.13 0.02 . 1 . . . . . 69 THR MG . 11052 1 356 . 1 1 70 70 THR HG23 H 1 1.13 0.02 . 1 . . . . . 69 THR MG . 11052 1 357 . 1 1 70 70 THR N N 15 114.98 0.1 . 1 . . . . . 69 THR N . 11052 1 358 . 1 1 71 71 PRO HB2 H 1 2.12 0.02 . 2 . . . . . 70 PRO HB2 . 11052 1 359 . 1 1 71 71 PRO HB3 H 1 1.86 0.02 . 2 . . . . . 70 PRO HB3 . 11052 1 360 . 1 1 72 72 GLY H H 1 8.37 0.02 . 1 . . . . . 71 GLY H . 11052 1 361 . 1 1 72 72 GLY HA2 H 1 3.79 0.02 . 2 . . . . . 71 GLY HA2 . 11052 1 362 . 1 1 72 72 GLY N N 15 106.10 0.1 . 1 . . . . . 71 GLY N . 11052 1 363 . 1 1 73 73 SER H H 1 7.78 0.02 . 1 . . . . . 72 SER H . 11052 1 364 . 1 1 73 73 SER HA H 1 4.33 0.02 . 1 . . . . . 72 SER HA . 11052 1 365 . 1 1 73 73 SER HB2 H 1 3.68 0.02 . 2 . . . . . 72 SER HB2 . 11052 1 366 . 1 1 73 73 SER N N 15 112.53 0.1 . 1 . . . . . 72 SER N . 11052 1 367 . 1 1 74 74 ARG H H 1 8.29 0.02 . 1 . . . . . 73 ARG H . 11052 1 368 . 1 1 74 74 ARG HA H 1 4.22 0.02 . 1 . . . . . 73 ARG HA . 11052 1 369 . 1 1 74 74 ARG HB2 H 1 1.79 0.02 . 2 . . . . . 73 ARG HB2 . 11052 1 370 . 1 1 74 74 ARG HB3 H 1 1.57 0.02 . 2 . . . . . 73 ARG HB3 . 11052 1 371 . 1 1 74 74 ARG N N 15 120.10 0.1 . 1 . . . . . 73 ARG N . 11052 1 372 . 1 1 75 75 ASN H H 1 8.04 0.02 . 1 . . . . . 74 ASN H . 11052 1 373 . 1 1 75 75 ASN HA H 1 4.52 0.02 . 1 . . . . . 74 ASN HA . 11052 1 374 . 1 1 75 75 ASN HB2 H 1 2.55 0.02 . 2 . . . . . 74 ASN HB2 . 11052 1 375 . 1 1 75 75 ASN HB3 H 1 2.41 0.02 . 2 . . . . . 74 ASN HB3 . 11052 1 376 . 1 1 75 75 ASN N N 15 116.41 0.1 . 1 . . . . . 74 ASN N . 11052 1 377 . 1 1 76 76 LEU H H 1 7.89 0.02 . 1 . . . . . 75 LEU H . 11052 1 378 . 1 1 76 76 LEU HB2 H 1 1.53 0.02 . 2 . . . . . 75 LEU HB2 . 11052 1 379 . 1 1 76 76 LEU HD11 H 1 0.88 0.02 . 2 . . . . . 75 LEU MD1 . 11052 1 380 . 1 1 76 76 LEU HD12 H 1 0.88 0.02 . 2 . . . . . 75 LEU MD1 . 11052 1 381 . 1 1 76 76 LEU HD13 H 1 0.88 0.02 . 2 . . . . . 75 LEU MD1 . 11052 1 382 . 1 1 76 76 LEU N N 15 118.74 0.1 . 1 . . . . . 75 LEU N . 11052 1 383 . 1 1 77 77 ALA H H 1 8.03 0.02 . 1 . . . . . 76 ALA H . 11052 1 384 . 1 1 77 77 ALA N N 15 119.23 0.1 . 1 . . . . . 76 ALA N . 11052 1 385 . 1 1 78 78 ASN H H 1 8.09 0.02 . 1 . . . . . 77 ASN H . 11052 1 386 . 1 1 78 78 ASN N N 15 116.10 0.1 . 1 . . . . . 77 ASN N . 11052 1 387 . 1 1 79 79 ILE H H 1 7.75 0.02 . 1 . . . . . 78 ILE H . 11052 1 388 . 1 1 79 79 ILE N N 15 117.42 0.1 . 1 . . . . . 78 ILE N . 11052 1 389 . 1 1 80 80 PRO HB2 H 1 2.12 0.02 . 2 . . . . . 79 PRO HB2 . 11052 1 390 . 1 1 80 80 PRO HB3 H 1 1.91 0.02 . 2 . . . . . 79 PRO HB3 . 11052 1 391 . 1 1 81 81 CYS H H 1 8.31 0.02 . 1 . . . . . 80 CYS H . 11052 1 392 . 1 1 81 81 CYS HA H 1 4.52 0.02 . 1 . . . . . 80 CYS HA . 11052 1 393 . 1 1 81 81 CYS HB2 H 1 3.10 0.02 . 2 . . . . . 80 CYS HB2 . 11052 1 394 . 1 1 81 81 CYS HB3 H 1 2.95 0.02 . 2 . . . . . 80 CYS HB3 . 11052 1 395 . 1 1 81 81 CYS N N 15 116.73 0.1 . 1 . . . . . 80 CYS N . 11052 1 396 . 1 1 82 82 SER H H 1 8.04 0.02 . 1 . . . . . 81 SER H . 11052 1 397 . 1 1 82 82 SER HA H 1 4.29 0.02 . 1 . . . . . 81 SER HA . 11052 1 398 . 1 1 82 82 SER HB2 H 1 3.64 0.02 . 2 . . . . . 81 SER HB2 . 11052 1 399 . 1 1 82 82 SER N N 15 113.40 0.1 . 1 . . . . . 81 SER N . 11052 1 400 . 1 1 83 83 ALA H H 1 8.16 0.02 . 1 . . . . . 82 ALA H . 11052 1 401 . 1 1 83 83 ALA HA H 1 4.26 0.02 . 1 . . . . . 82 ALA HA . 11052 1 402 . 1 1 83 83 ALA HB1 H 1 1.25 0.02 . 1 . . . . . 82 ALA MB . 11052 1 403 . 1 1 83 83 ALA HB2 H 1 1.25 0.02 . 1 . . . . . 82 ALA MB . 11052 1 404 . 1 1 83 83 ALA HB3 H 1 1.25 0.02 . 1 . . . . . 82 ALA MB . 11052 1 405 . 1 1 83 83 ALA N N 15 123.01 0.1 . 1 . . . . . 82 ALA N . 11052 1 406 . 1 1 84 84 LEU H H 1 7.88 0.02 . 1 . . . . . 83 LEU H . 11052 1 407 . 1 1 84 84 LEU HA H 1 4.18 0.02 . 1 . . . . . 83 LEU HA . 11052 1 408 . 1 1 84 84 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 83 LEU HB2 . 11052 1 409 . 1 1 84 84 LEU HB3 H 1 1.50 0.02 . 2 . . . . . 83 LEU HB3 . 11052 1 410 . 1 1 84 84 LEU HD11 H 1 0.86 0.02 . 2 . . . . . 83 LEU MD1 . 11052 1 411 . 1 1 84 84 LEU HD12 H 1 0.86 0.02 . 2 . . . . . 83 LEU MD1 . 11052 1 412 . 1 1 84 84 LEU HD13 H 1 0.86 0.02 . 2 . . . . . 83 LEU MD1 . 11052 1 413 . 1 1 84 84 LEU N N 15 117.08 0.1 . 1 . . . . . 83 LEU N . 11052 1 414 . 1 1 85 85 LEU H H 1 7.83 0.02 . 1 . . . . . 84 LEU H . 11052 1 415 . 1 1 85 85 LEU HA H 1 4.32 0.02 . 1 . . . . . 84 LEU HA . 11052 1 416 . 1 1 85 85 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 84 LEU HB2 . 11052 1 417 . 1 1 85 85 LEU HB3 H 1 1.52 0.02 . 2 . . . . . 84 LEU HB3 . 11052 1 418 . 1 1 85 85 LEU HD11 H 1 0.86 0.02 . 2 . . . . . 84 LEU MD1 . 11052 1 419 . 1 1 85 85 LEU HD12 H 1 0.86 0.02 . 2 . . . . . 84 LEU MD1 . 11052 1 420 . 1 1 85 85 LEU HD13 H 1 0.86 0.02 . 2 . . . . . 84 LEU MD1 . 11052 1 421 . 1 1 85 85 LEU N N 15 118.42 0.1 . 1 . . . . . 84 LEU N . 11052 1 422 . 1 1 86 86 SER H H 1 7.90 0.02 . 1 . . . . . 85 SER H . 11052 1 423 . 1 1 86 86 SER HA H 1 4.31 0.02 . 1 . . . . . 85 SER HA . 11052 1 424 . 1 1 86 86 SER HB2 H 1 3.64 0.02 . 2 . . . . . 85 SER HB2 . 11052 1 425 . 1 1 86 86 SER N N 15 113.20 0.1 . 1 . . . . . 85 SER N . 11052 1 426 . 1 1 87 87 SER H H 1 7.95 0.02 . 1 . . . . . 86 SER H . 11052 1 427 . 1 1 87 87 SER HA H 1 4.33 0.02 . 1 . . . . . 86 SER HA . 11052 1 428 . 1 1 87 87 SER HB2 H 1 3.66 0.02 . 2 . . . . . 86 SER HB2 . 11052 1 429 . 1 1 87 87 SER N N 15 114.52 0.1 . 1 . . . . . 86 SER N . 11052 1 430 . 1 1 88 88 ASP H H 1 8.31 0.02 . 1 . . . . . 87 ASP H . 11052 1 431 . 1 1 88 88 ASP HA H 1 4.60 0.02 . 1 . . . . . 87 ASP HA . 11052 1 432 . 1 1 88 88 ASP HB2 H 1 2.74 0.02 . 2 . . . . . 87 ASP HB2 . 11052 1 433 . 1 1 88 88 ASP HB3 H 1 2.58 0.02 . 2 . . . . . 87 ASP HB3 . 11052 1 434 . 1 1 88 88 ASP N N 15 119.15 0.1 . 1 . . . . . 87 ASP N . 11052 1 435 . 1 1 89 89 ILE H H 1 7.76 0.02 . 1 . . . . . 88 ILE H . 11052 1 436 . 1 1 89 89 ILE HA H 1 4.18 0.02 . 1 . . . . . 88 ILE HA . 11052 1 437 . 1 1 89 89 ILE HB H 1 1.80 0.02 . 1 . . . . . 88 ILE HB . 11052 1 438 . 1 1 89 89 ILE HD11 H 1 0.85 0.02 . 1 . . . . . 88 ILE MD . 11052 1 439 . 1 1 89 89 ILE HD12 H 1 0.85 0.02 . 1 . . . . . 88 ILE MD . 11052 1 440 . 1 1 89 89 ILE HD13 H 1 0.85 0.02 . 1 . . . . . 88 ILE MD . 11052 1 441 . 1 1 89 89 ILE HG12 H 1 1.46 0.02 . 2 . . . . . 88 ILE HG12 . 11052 1 442 . 1 1 89 89 ILE HG13 H 1 1.11 0.02 . 2 . . . . . 88 ILE HG13 . 11052 1 443 . 1 1 89 89 ILE N N 15 116.32 0.1 . 1 . . . . . 88 ILE N . 11052 1 444 . 1 1 90 90 THR H H 1 7.84 0.02 . 1 . . . . . 89 THR H . 11052 1 445 . 1 1 90 90 THR HA H 1 4.15 0.02 . 1 . . . . . 89 THR HA . 11052 1 446 . 1 1 90 90 THR HB H 1 4.03 0.02 . 1 . . . . . 89 THR HB . 11052 1 447 . 1 1 90 90 THR N N 15 114.74 0.1 . 1 . . . . . 89 THR N . 11052 1 448 . 1 1 91 91 ALA H H 1 7.96 0.02 . 1 . . . . . 90 ALA H . 11052 1 449 . 1 1 91 91 ALA HA H 1 4.33 0.02 . 1 . . . . . 90 ALA HA . 11052 1 450 . 1 1 91 91 ALA HB1 H 1 1.28 0.02 . 1 . . . . . 90 ALA MB . 11052 1 451 . 1 1 91 91 ALA HB2 H 1 1.28 0.02 . 1 . . . . . 90 ALA MB . 11052 1 452 . 1 1 91 91 ALA HB3 H 1 1.28 0.02 . 1 . . . . . 90 ALA MB . 11052 1 453 . 1 1 91 91 ALA N N 15 122.26 0.1 . 1 . . . . . 90 ALA N . 11052 1 454 . 1 1 92 92 SER H H 1 8.01 0.02 . 1 . . . . . 91 SER H . 11052 1 455 . 1 1 92 92 SER HA H 1 4.31 0.02 . 1 . . . . . 91 SER HA . 11052 1 456 . 1 1 92 92 SER HB2 H 1 3.66 0.02 . 2 . . . . . 91 SER HB2 . 11052 1 457 . 1 1 92 92 SER N N 15 112.84 0.1 . 1 . . . . . 91 SER N . 11052 1 458 . 1 1 93 93 VAL H H 1 7.83 0.02 . 1 . . . . . 92 VAL H . 11052 1 459 . 1 1 93 93 VAL HA H 1 4.08 0.02 . 1 . . . . . 92 VAL HA . 11052 1 460 . 1 1 93 93 VAL HB H 1 2.03 0.02 . 1 . . . . . 92 VAL HB . 11052 1 461 . 1 1 93 93 VAL HG11 H 1 0.87 0.02 . 2 . . . . . 92 VAL MG1 . 11052 1 462 . 1 1 93 93 VAL HG12 H 1 0.87 0.02 . 2 . . . . . 92 VAL MG1 . 11052 1 463 . 1 1 93 93 VAL HG13 H 1 0.87 0.02 . 2 . . . . . 92 VAL MG1 . 11052 1 464 . 1 1 93 93 VAL N N 15 116.65 0.1 . 1 . . . . . 92 VAL N . 11052 1 465 . 1 1 94 94 ASN H H 1 8.15 0.02 . 1 . . . . . 93 ASN H . 11052 1 466 . 1 1 94 94 ASN HA H 1 4.52 0.02 . 1 . . . . . 93 ASN HA . 11052 1 467 . 1 1 94 94 ASN HB2 H 1 2.61 0.02 . 2 . . . . . 93 ASN HB2 . 11052 1 468 . 1 1 94 94 ASN HB3 H 1 2.52 0.02 . 2 . . . . . 93 ASN HB3 . 11052 1 469 . 1 1 94 94 ASN N N 15 119.01 0.1 . 1 . . . . . 93 ASN N . 11052 1 470 . 1 1 95 95 ALA H H 1 8.03 0.02 . 1 . . . . . 94 ALA H . 11052 1 471 . 1 1 95 95 ALA HA H 1 4.15 0.02 . 1 . . . . . 94 ALA HA . 11052 1 472 . 1 1 95 95 ALA HB1 H 1 1.28 0.02 . 1 . . . . . 94 ALA MB . 11052 1 473 . 1 1 95 95 ALA HB2 H 1 1.28 0.02 . 1 . . . . . 94 ALA MB . 11052 1 474 . 1 1 95 95 ALA HB3 H 1 1.28 0.02 . 1 . . . . . 94 ALA MB . 11052 1 475 . 1 1 95 95 ALA N N 15 121.20 0.1 . 1 . . . . . 94 ALA N . 11052 1 476 . 1 1 96 96 ALA H H 1 8.00 0.02 . 1 . . . . . 95 ALA H . 11052 1 477 . 1 1 96 96 ALA N N 15 118.79 0.1 . 1 . . . . . 95 ALA N . 11052 1 478 . 1 1 97 97 LYS H H 1 7.80 0.02 . 1 . . . . . 96 LYS H . 11052 1 479 . 1 1 97 97 LYS N N 15 115.93 0.1 . 1 . . . . . 96 LYS N . 11052 1 480 . 1 1 98 98 LYS H H 1 7.92 0.02 . 1 . . . . . 97 LYS H . 11052 1 481 . 1 1 98 98 LYS N N 15 118.00 0.1 . 1 . . . . . 97 LYS N . 11052 1 482 . 1 1 99 99 ILE H H 1 7.86 0.02 . 1 . . . . . 98 ILE H . 11052 1 483 . 1 1 99 99 ILE HA H 1 4.19 0.02 . 1 . . . . . 98 ILE HA . 11052 1 484 . 1 1 99 99 ILE HB H 1 1.77 0.02 . 1 . . . . . 98 ILE HB . 11052 1 485 . 1 1 99 99 ILE HD11 H 1 0.84 0.02 . 1 . . . . . 98 ILE MD . 11052 1 486 . 1 1 99 99 ILE HD12 H 1 0.84 0.02 . 1 . . . . . 98 ILE MD . 11052 1 487 . 1 1 99 99 ILE HD13 H 1 0.84 0.02 . 1 . . . . . 98 ILE MD . 11052 1 488 . 1 1 99 99 ILE HG12 H 1 1.09 0.02 . 2 . . . . . 98 ILE HG12 . 11052 1 489 . 1 1 99 99 ILE N N 15 117.41 0.1 . 1 . . . . . 98 ILE N . 11052 1 490 . 1 1 100 100 VAL H H 1 7.88 0.02 . 1 . . . . . 99 VAL H . 11052 1 491 . 1 1 100 100 VAL HA H 1 4.21 0.02 . 1 . . . . . 99 VAL HA . 11052 1 492 . 1 1 100 100 VAL HB H 1 2.03 0.02 . 1 . . . . . 99 VAL HB . 11052 1 493 . 1 1 100 100 VAL HG11 H 1 0.85 0.02 . 2 . . . . . 99 VAL MG1 . 11052 1 494 . 1 1 100 100 VAL HG12 H 1 0.85 0.02 . 2 . . . . . 99 VAL MG1 . 11052 1 495 . 1 1 100 100 VAL HG13 H 1 0.85 0.02 . 2 . . . . . 99 VAL MG1 . 11052 1 496 . 1 1 100 100 VAL N N 15 118.22 0.1 . 1 . . . . . 99 VAL N . 11052 1 497 . 1 1 101 101 SER H H 1 7.93 0.02 . 1 . . . . . 100 SER H . 11052 1 498 . 1 1 101 101 SER HA H 1 4.36 0.02 . 1 . . . . . 100 SER HA . 11052 1 499 . 1 1 101 101 SER HB2 H 1 3.62 0.02 . 2 . . . . . 100 SER HB2 . 11052 1 500 . 1 1 101 101 SER N N 15 115.50 0.1 . 1 . . . . . 100 SER N . 11052 1 501 . 1 1 102 102 ASP H H 1 8.36 0.02 . 1 . . . . . 101 ASP H . 11052 1 502 . 1 1 102 102 ASP HA H 1 4.64 0.02 . 1 . . . . . 101 ASP HA . 11052 1 503 . 1 1 102 102 ASP HB2 H 1 2.75 0.02 . 2 . . . . . 101 ASP HB2 . 11052 1 504 . 1 1 102 102 ASP HB3 H 1 2.61 0.02 . 2 . . . . . 101 ASP HB3 . 11052 1 505 . 1 1 102 102 ASP N N 15 119.34 0.1 . 1 . . . . . 101 ASP N . 11052 1 506 . 1 1 103 103 GLY H H 1 8.11 0.02 . 1 . . . . . 102 GLY H . 11052 1 507 . 1 1 103 103 GLY HA2 H 1 3.76 0.02 . 2 . . . . . 102 GLY HA2 . 11052 1 508 . 1 1 103 103 GLY N N 15 105.50 0.1 . 1 . . . . . 102 GLY N . 11052 1 509 . 1 1 104 104 ASN H H 1 8.15 0.02 . 1 . . . . . 103 ASN H . 11052 1 510 . 1 1 104 104 ASN HA H 1 4.59 0.02 . 1 . . . . . 103 ASN HA . 11052 1 511 . 1 1 104 104 ASN HB2 H 1 2.58 0.02 . 2 . . . . . 103 ASN HB2 . 11052 1 512 . 1 1 104 104 ASN N N 15 116.78 0.1 . 1 . . . . . 103 ASN N . 11052 1 513 . 1 1 105 105 GLY H H 1 8.25 0.02 . 1 . . . . . 104 GLY H . 11052 1 514 . 1 1 105 105 GLY HA2 H 1 3.75 0.02 . 2 . . . . . 104 GLY HA2 . 11052 1 515 . 1 1 105 105 GLY N N 15 106.36 0.1 . 1 . . . . . 104 GLY N . 11052 1 516 . 1 1 106 106 MET H H 1 8.07 0.02 . 1 . . . . . 105 MET H . 11052 1 517 . 1 1 106 106 MET HA H 1 4.37 0.02 . 1 . . . . . 105 MET HA . 11052 1 518 . 1 1 106 106 MET HB2 H 1 1.90 0.02 . 2 . . . . . 105 MET HB2 . 11052 1 519 . 1 1 106 106 MET N N 15 116.63 0.1 . 1 . . . . . 105 MET N . 11052 1 520 . 1 1 107 107 ASN H H 1 8.21 0.02 . 1 . . . . . 106 ASN H . 11052 1 521 . 1 1 107 107 ASN HA H 1 4.54 0.02 . 1 . . . . . 106 ASN HA . 11052 1 522 . 1 1 107 107 ASN HB2 H 1 2.60 0.02 . 2 . . . . . 106 ASN HB2 . 11052 1 523 . 1 1 107 107 ASN N N 15 117.66 0.1 . 1 . . . . . 106 ASN N . 11052 1 524 . 1 1 108 108 ALA H H 1 8.25 0.02 . 1 . . . . . 107 ALA H . 11052 1 525 . 1 1 108 108 ALA HA H 1 4.11 0.02 . 1 . . . . . 107 ALA HA . 11052 1 526 . 1 1 108 108 ALA HB1 H 1 1.19 0.02 . 1 . . . . . 107 ALA MB . 11052 1 527 . 1 1 108 108 ALA HB2 H 1 1.19 0.02 . 1 . . . . . 107 ALA MB . 11052 1 528 . 1 1 108 108 ALA HB3 H 1 1.19 0.02 . 1 . . . . . 107 ALA MB . 11052 1 529 . 1 1 108 108 ALA N N 15 122.06 0.1 . 1 . . . . . 107 ALA N . 11052 1 530 . 1 1 109 109 TRP H H 1 8.15 0.02 . 1 . . . . . 108 TRP H . 11052 1 531 . 1 1 109 109 TRP HA H 1 4.56 0.02 . 1 . . . . . 108 TRP HA . 11052 1 532 . 1 1 109 109 TRP HB2 H 1 3.26 0.02 . 2 . . . . . 108 TRP HB2 . 11052 1 533 . 1 1 109 109 TRP HB3 H 1 3.14 0.02 . 2 . . . . . 108 TRP HB3 . 11052 1 534 . 1 1 109 109 TRP N N 15 117.05 0.1 . 1 . . . . . 108 TRP N . 11052 1 535 . 1 1 110 110 VAL H H 1 7.69 0.02 . 1 . . . . . 109 VAL H . 11052 1 536 . 1 1 110 110 VAL HA H 1 3.99 0.02 . 1 . . . . . 109 VAL HA . 11052 1 537 . 1 1 110 110 VAL HB H 1 2.03 0.02 . 1 . . . . . 109 VAL HB . 11052 1 538 . 1 1 110 110 VAL HG11 H 1 0.87 0.02 . 2 . . . . . 109 VAL MG1 . 11052 1 539 . 1 1 110 110 VAL HG12 H 1 0.87 0.02 . 2 . . . . . 109 VAL MG1 . 11052 1 540 . 1 1 110 110 VAL HG13 H 1 0.87 0.02 . 2 . . . . . 109 VAL MG1 . 11052 1 541 . 1 1 110 110 VAL N N 15 115.77 0.1 . 1 . . . . . 109 VAL N . 11052 1 542 . 1 1 111 111 ALA H H 1 7.99 0.02 . 1 . . . . . 110 ALA H . 11052 1 543 . 1 1 111 111 ALA HA H 1 4.22 0.02 . 1 . . . . . 110 ALA HA . 11052 1 544 . 1 1 111 111 ALA HB1 H 1 1.26 0.02 . 1 . . . . . 110 ALA MB . 11052 1 545 . 1 1 111 111 ALA HB2 H 1 1.26 0.02 . 1 . . . . . 110 ALA MB . 11052 1 546 . 1 1 111 111 ALA HB3 H 1 1.26 0.02 . 1 . . . . . 110 ALA MB . 11052 1 547 . 1 1 111 111 ALA N N 15 122.68 0.1 . 1 . . . . . 110 ALA N . 11052 1 548 . 1 1 112 112 TRP H H 1 7.98 0.02 . 1 . . . . . 111 TRP H . 11052 1 549 . 1 1 112 112 TRP HA H 1 4.44 0.02 . 1 . . . . . 111 TRP HA . 11052 1 550 . 1 1 112 112 TRP HB2 H 1 3.25 0.02 . 2 . . . . . 111 TRP HB2 . 11052 1 551 . 1 1 112 112 TRP HB3 H 1 3.07 0.02 . 2 . . . . . 111 TRP HB3 . 11052 1 552 . 1 1 112 112 TRP N N 15 117.45 0.1 . 1 . . . . . 111 TRP N . 11052 1 553 . 1 1 114 114 ASN H H 1 8.12 0.02 . 1 . . . . . 113 ASN H . 11052 1 554 . 1 1 114 114 ASN HA H 1 4.58 0.02 . 1 . . . . . 113 ASN HA . 11052 1 555 . 1 1 114 114 ASN HB2 H 1 2.60 0.02 . 2 . . . . . 113 ASN HB2 . 11052 1 556 . 1 1 114 114 ASN HB3 H 1 2.45 0.02 . 2 . . . . . 113 ASN HB3 . 11052 1 557 . 1 1 114 114 ASN N N 15 117.11 0.1 . 1 . . . . . 113 ASN N . 11052 1 558 . 1 1 115 115 ARG H H 1 7.99 0.02 . 1 . . . . . 114 ARG H . 11052 1 559 . 1 1 115 115 ARG HA H 1 4.18 0.02 . 1 . . . . . 114 ARG HA . 11052 1 560 . 1 1 115 115 ARG HB2 H 1 1.75 0.02 . 2 . . . . . 114 ARG HB2 . 11052 1 561 . 1 1 115 115 ARG HB3 H 1 1.60 0.02 . 2 . . . . . 114 ARG HB3 . 11052 1 562 . 1 1 115 115 ARG N N 15 118.03 0.1 . 1 . . . . . 114 ARG N . 11052 1 563 . 1 1 116 116 ALA H H 1 8.04 0.02 . 1 . . . . . 115 ALA H . 11052 1 564 . 1 1 116 116 ALA HA H 1 4.21 0.02 . 1 . . . . . 115 ALA HA . 11052 1 565 . 1 1 116 116 ALA HB1 H 1 1.26 0.02 . 1 . . . . . 115 ALA MB . 11052 1 566 . 1 1 116 116 ALA HB2 H 1 1.26 0.02 . 1 . . . . . 115 ALA MB . 11052 1 567 . 1 1 116 116 ALA HB3 H 1 1.26 0.02 . 1 . . . . . 115 ALA MB . 11052 1 568 . 1 1 116 116 ALA N N 15 120.71 0.1 . 1 . . . . . 115 ALA N . 11052 1 569 . 1 1 117 117 LYS H H 1 7.92 0.02 . 1 . . . . . 116 LYS H . 11052 1 570 . 1 1 117 117 LYS HA H 1 4.22 0.02 . 1 . . . . . 116 LYS HA . 11052 1 571 . 1 1 117 117 LYS HB2 H 1 1.75 0.02 . 2 . . . . . 116 LYS HB2 . 11052 1 572 . 1 1 117 117 LYS HB3 H 1 1.61 0.02 . 2 . . . . . 116 LYS HB3 . 11052 1 573 . 1 1 117 117 LYS HG2 H 1 1.39 0.02 . 2 . . . . . 116 LYS HG2 . 11052 1 574 . 1 1 117 117 LYS N N 15 116.56 0.1 . 1 . . . . . 116 LYS N . 11052 1 575 . 1 1 118 118 GLY H H 1 8.10 0.02 . 1 . . . . . 117 GLY H . 11052 1 576 . 1 1 118 118 GLY HA2 H 1 3.88 0.02 . 2 . . . . . 117 GLY HA2 . 11052 1 577 . 1 1 118 118 GLY HA3 H 1 3.79 0.02 . 2 . . . . . 117 GLY HA3 . 11052 1 578 . 1 1 118 118 GLY N N 15 105.99 0.1 . 1 . . . . . 117 GLY N . 11052 1 579 . 1 1 119 119 THR H H 1 7.85 0.02 . 1 . . . . . 118 THR H . 11052 1 580 . 1 1 119 119 THR HA H 1 4.31 0.02 . 1 . . . . . 118 THR HA . 11052 1 581 . 1 1 119 119 THR HB H 1 4.03 0.02 . 1 . . . . . 118 THR HB . 11052 1 582 . 1 1 119 119 THR HG21 H 1 1.10 0.02 . 1 . . . . . 118 THR MG . 11052 1 583 . 1 1 119 119 THR HG22 H 1 1.10 0.02 . 1 . . . . . 118 THR MG . 11052 1 584 . 1 1 119 119 THR HG23 H 1 1.10 0.02 . 1 . . . . . 118 THR MG . 11052 1 585 . 1 1 119 119 THR N N 15 110.84 0.1 . 1 . . . . . 118 THR N . 11052 1 586 . 1 1 120 120 ASP H H 1 8.34 0.02 . 1 . . . . . 119 ASP H . 11052 1 587 . 1 1 120 120 ASP HA H 1 4.64 0.02 . 1 . . . . . 119 ASP HA . 11052 1 588 . 1 1 120 120 ASP HB2 H 1 2.77 0.02 . 2 . . . . . 119 ASP HB2 . 11052 1 589 . 1 1 120 120 ASP HB3 H 1 2.61 0.02 . 2 . . . . . 119 ASP HB3 . 11052 1 590 . 1 1 120 120 ASP N N 15 119.64 0.1 . 1 . . . . . 119 ASP N . 11052 1 591 . 1 1 121 121 VAL H H 1 7.76 0.02 . 1 . . . . . 120 VAL H . 11052 1 592 . 1 1 121 121 VAL HA H 1 4.07 0.02 . 1 . . . . . 120 VAL HA . 11052 1 593 . 1 1 121 121 VAL HB H 1 2.01 0.02 . 1 . . . . . 120 VAL HB . 11052 1 594 . 1 1 121 121 VAL HG11 H 1 0.85 0.02 . 2 . . . . . 120 VAL MG1 . 11052 1 595 . 1 1 121 121 VAL HG12 H 1 0.85 0.02 . 2 . . . . . 120 VAL MG1 . 11052 1 596 . 1 1 121 121 VAL HG13 H 1 0.85 0.02 . 2 . . . . . 120 VAL MG1 . 11052 1 597 . 1 1 121 121 VAL N N 15 115.75 0.1 . 1 . . . . . 120 VAL N . 11052 1 598 . 1 1 122 122 GLN H H 1 8.12 0.02 . 1 . . . . . 121 GLN H . 11052 1 599 . 1 1 122 122 GLN HA H 1 4.18 0.02 . 1 . . . . . 121 GLN HA . 11052 1 600 . 1 1 122 122 GLN HB2 H 1 1.96 0.02 . 2 . . . . . 121 GLN HB2 . 11052 1 601 . 1 1 122 122 GLN HB3 H 1 1.80 0.02 . 2 . . . . . 121 GLN HB3 . 11052 1 602 . 1 1 122 122 GLN HG2 H 1 2.18 0.02 . 2 . . . . . 121 GLN HG2 . 11052 1 603 . 1 1 122 122 GLN N N 15 120.37 0.1 . 1 . . . . . 121 GLN N . 11052 1 604 . 1 1 123 123 ALA H H 1 7.94 0.02 . 1 . . . . . 122 ALA H . 11052 1 605 . 1 1 123 123 ALA HA H 1 4.23 0.02 . 1 . . . . . 122 ALA HA . 11052 1 606 . 1 1 123 123 ALA HB1 H 1 1.19 0.02 . 1 . . . . . 122 ALA MB . 11052 1 607 . 1 1 123 123 ALA HB2 H 1 1.19 0.02 . 1 . . . . . 122 ALA MB . 11052 1 608 . 1 1 123 123 ALA HB3 H 1 1.19 0.02 . 1 . . . . . 122 ALA MB . 11052 1 609 . 1 1 123 123 ALA N N 15 120.66 0.1 . 1 . . . . . 122 ALA N . 11052 1 610 . 1 1 124 124 TRP H H 1 8.05 0.02 . 1 . . . . . 123 TRP H . 11052 1 611 . 1 1 124 124 TRP HA H 1 4.57 0.02 . 1 . . . . . 123 TRP HA . 11052 1 612 . 1 1 124 124 TRP HB2 H 1 3.20 0.02 . 2 . . . . . 123 TRP HB2 . 11052 1 613 . 1 1 124 124 TRP HB3 H 1 3.05 0.02 . 2 . . . . . 123 TRP HB3 . 11052 1 614 . 1 1 124 124 TRP N N 15 117.92 0.1 . 1 . . . . . 123 TRP N . 11052 1 615 . 1 1 125 125 ILE H H 1 7.89 0.02 . 1 . . . . . 124 ILE H . 11052 1 616 . 1 1 125 125 ILE HA H 1 4.19 0.02 . 1 . . . . . 124 ILE HA . 11052 1 617 . 1 1 125 125 ILE HB H 1 1.75 0.02 . 1 . . . . . 124 ILE HB . 11052 1 618 . 1 1 125 125 ILE HD11 H 1 0.82 0.02 . 1 . . . . . 124 ILE MD . 11052 1 619 . 1 1 125 125 ILE HD12 H 1 0.82 0.02 . 1 . . . . . 124 ILE MD . 11052 1 620 . 1 1 125 125 ILE HD13 H 1 0.82 0.02 . 1 . . . . . 124 ILE MD . 11052 1 621 . 1 1 125 125 ILE HG12 H 1 1.09 0.02 . 2 . . . . . 124 ILE HG12 . 11052 1 622 . 1 1 125 125 ILE N N 15 116.97 0.1 . 1 . . . . . 124 ILE N . 11052 1 623 . 1 1 126 126 ARG H H 1 8.09 0.02 . 1 . . . . . 125 ARG H . 11052 1 624 . 1 1 126 126 ARG HA H 1 4.29 0.02 . 1 . . . . . 125 ARG HA . 11052 1 625 . 1 1 126 126 ARG HB2 H 1 1.74 0.02 . 2 . . . . . 125 ARG HB2 . 11052 1 626 . 1 1 126 126 ARG HB3 H 1 1.58 0.02 . 2 . . . . . 125 ARG HB3 . 11052 1 627 . 1 1 126 126 ARG N N 15 121.31 0.1 . 1 . . . . . 125 ARG N . 11052 1 628 . 1 1 127 127 GLY H H 1 8.17 0.02 . 1 . . . . . 126 GLY H . 11052 1 629 . 1 1 127 127 GLY HA2 H 1 3.82 0.02 . 2 . . . . . 126 GLY HA2 . 11052 1 630 . 1 1 127 127 GLY N N 15 106.15 0.1 . 1 . . . . . 126 GLY N . 11052 1 631 . 1 1 128 128 CYS H H 1 8.30 0.02 . 1 . . . . . 127 CYS H . 11052 1 632 . 1 1 128 128 CYS HA H 1 4.63 0.02 . 1 . . . . . 127 CYS HA . 11052 1 633 . 1 1 128 128 CYS HB2 H 1 3.14 0.02 . 2 . . . . . 127 CYS HB2 . 11052 1 634 . 1 1 128 128 CYS HB3 H 1 2.87 0.02 . 2 . . . . . 127 CYS HB3 . 11052 1 635 . 1 1 128 128 CYS N N 15 116.09 0.1 . 1 . . . . . 127 CYS N . 11052 1 636 . 1 1 129 129 ARG H H 1 8.19 0.02 . 1 . . . . . 128 ARG H . 11052 1 637 . 1 1 129 129 ARG HA H 1 4.31 0.02 . 1 . . . . . 128 ARG HA . 11052 1 638 . 1 1 129 129 ARG HB2 H 1 1.74 0.02 . 2 . . . . . 128 ARG HB2 . 11052 1 639 . 1 1 129 129 ARG HB3 H 1 1.56 0.02 . 2 . . . . . 128 ARG HB3 . 11052 1 640 . 1 1 129 129 ARG N N 15 119.38 0.1 . 1 . . . . . 128 ARG N . 11052 1 stop_ save_