data_11462 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11462 _Entry.Title ; One-disulfide variant of hen lysozyme: 1SS[76-94] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-04 _Entry.Accession_date 2011-12-05 _Entry.Last_release_date 2013-04-04 _Entry.Original_release_date 2013-04-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.19 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yasuo Noda . . . 11462 2 Kuniaki Narama . . . 11462 3 Kenichi Kasai . . . 11462 4 Shusaku Murakami . . . 11462 5 Hideki Tachibana . . . 11462 6 Shin-ichi Segawa . . . 11462 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Kwansei Gakuin Univ.' . 11462 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11462 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 117 11462 '1H chemical shifts' 117 11462 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 . . 2013-04-04 2011-12-04 original author . 11462 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11051 'Disulfide-free variant of hen lysozyme: 0SS' 11462 BMRB 11052 'Two-disulfide variant of hen lysozyme: 2SS[6-127, 64-80]' 11462 BMRB 11459 'One-disulfide variant of hen lysozyme: 1SS[6-127]' 11462 BMRB 11460 'One-disulfide variant of hen lysozyme: 1SS[30-115]' 11462 BMRB 11461 'One-disulfide variant of hen lysozyme: 1SS[64-80]' 11462 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11462 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22344587 _Citation.Full_citation . _Citation.Title 'Glycerol-enhanced detection of a preferential structure latent in unstructured 1SS-variants of lysozyme.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full Biopolymers _Citation.Journal_volume 97 _Citation.Journal_issue 7 _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 539 _Citation.Page_last 549 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yasuo Noda . . . 11462 1 2 Kuniaki Narama . . . 11462 1 3 Kenichi Kasai . . . 11462 1 4 Hideki Tachibana . . . 11462 1 5 Shin-Ichi Segawa . . . 11462 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11462 _Assembly.ID 1 _Assembly.Name 1SS[76-94] _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 1SS[76-94] 1 $1SS-76-94 A . yes denatured no no . . . 11462 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 1SS[76-94] 1 CYS 77 77 SG . 1 1SS[76-94] 1 CYS 95 95 SG . . 76 CYS . . . 94 CYS . 11462 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 77 77 HG . 76 CYS . 11462 1 2 . 1 1 CYS 95 95 HG . 94 CYS . 11462 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_1SS-76-94 _Entity.Sf_category entity _Entity.Sf_framecode 1SS-76-94 _Entity.Entry_ID 11462 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 1SS[76-94] _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 ; MKVFGRSELAAAMKRHGLDN YRGYSLGNWVAAAKFESNFN TQATNRNTDGSTDYGILQIN SRWWANDGRTPGSRNLCNIP ASALLSSDITASVNCAKKIV SDGNGMNAWVAWRNRAKGTD VQAWIRGARL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This sample sequence have Met containing the N-terminal residue, because it is produced in Escherichia coli.' _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 'C6S, C30A, C64A, C80A, C115A, C127A' _Entity.EC_number 3.2.1.17 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11051 . 0SS-variant . . . . . 100.00 130 98.46 98.46 1.22e-85 . . . . 11462 1 2 no BMRB 11459 . 1SS[6-127] . . . . . 100.00 130 96.92 96.92 1.43e-83 . . . . 11462 1 3 no BMRB 11460 . 1SS[30-115] . . . . . 100.00 130 96.92 96.92 1.25e-83 . . . . 11462 1 4 no BMRB 11461 . 1SS[64-80] . . . . . 100.00 130 96.92 96.92 1.25e-83 . . . . 11462 1 5 no BMRB 15198 . all-Ala-Hen_egg_white_lysoyzme . . . . . 100.00 130 97.69 98.46 4.19e-85 . . . . 11462 1 6 no BMRB 18365 . WT-ALA . . . . . 99.23 129 97.67 98.45 3.89e-84 . . . . 11462 1 7 no BMRB 18366 . W28G . . . . . 99.23 129 96.90 97.67 1.28e-82 . . . . 11462 1 8 no BMRB 18367 . W62G . . . . . 99.23 129 96.90 97.67 1.28e-82 . . . . 11462 1 9 no BMRB 18368 . W108G . . . . . 99.23 129 96.90 97.67 1.28e-82 . . . . 11462 1 10 no BMRB 18369 . W111G . . . . . 99.23 129 96.90 97.67 1.28e-82 . . . . 11462 1 11 no BMRB 18370 . W123G . . . . . 99.23 129 96.90 97.67 1.28e-82 . . . . 11462 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 0 MET . 11462 1 2 1 LYS . 11462 1 3 2 VAL . 11462 1 4 3 PHE . 11462 1 5 4 GLY . 11462 1 6 5 ARG . 11462 1 7 6 SER . 11462 1 8 7 GLU . 11462 1 9 8 LEU . 11462 1 10 9 ALA . 11462 1 11 10 ALA . 11462 1 12 11 ALA . 11462 1 13 12 MET . 11462 1 14 13 LYS . 11462 1 15 14 ARG . 11462 1 16 15 HIS . 11462 1 17 16 GLY . 11462 1 18 17 LEU . 11462 1 19 18 ASP . 11462 1 20 19 ASN . 11462 1 21 20 TYR . 11462 1 22 21 ARG . 11462 1 23 22 GLY . 11462 1 24 23 TYR . 11462 1 25 24 SER . 11462 1 26 25 LEU . 11462 1 27 26 GLY . 11462 1 28 27 ASN . 11462 1 29 28 TRP . 11462 1 30 29 VAL . 11462 1 31 30 ALA . 11462 1 32 31 ALA . 11462 1 33 32 ALA . 11462 1 34 33 LYS . 11462 1 35 34 PHE . 11462 1 36 35 GLU . 11462 1 37 36 SER . 11462 1 38 37 ASN . 11462 1 39 38 PHE . 11462 1 40 39 ASN . 11462 1 41 40 THR . 11462 1 42 41 GLN . 11462 1 43 42 ALA . 11462 1 44 43 THR . 11462 1 45 44 ASN . 11462 1 46 45 ARG . 11462 1 47 46 ASN . 11462 1 48 47 THR . 11462 1 49 48 ASP . 11462 1 50 49 GLY . 11462 1 51 50 SER . 11462 1 52 51 THR . 11462 1 53 52 ASP . 11462 1 54 53 TYR . 11462 1 55 54 GLY . 11462 1 56 55 ILE . 11462 1 57 56 LEU . 11462 1 58 57 GLN . 11462 1 59 58 ILE . 11462 1 60 59 ASN . 11462 1 61 60 SER . 11462 1 62 61 ARG . 11462 1 63 62 TRP . 11462 1 64 63 TRP . 11462 1 65 64 ALA . 11462 1 66 65 ASN . 11462 1 67 66 ASP . 11462 1 68 67 GLY . 11462 1 69 68 ARG . 11462 1 70 69 THR . 11462 1 71 70 PRO . 11462 1 72 71 GLY . 11462 1 73 72 SER . 11462 1 74 73 ARG . 11462 1 75 74 ASN . 11462 1 76 75 LEU . 11462 1 77 76 CYS . 11462 1 78 77 ASN . 11462 1 79 78 ILE . 11462 1 80 79 PRO . 11462 1 81 80 ALA . 11462 1 82 81 SER . 11462 1 83 82 ALA . 11462 1 84 83 LEU . 11462 1 85 84 LEU . 11462 1 86 85 SER . 11462 1 87 86 SER . 11462 1 88 87 ASP . 11462 1 89 88 ILE . 11462 1 90 89 THR . 11462 1 91 90 ALA . 11462 1 92 91 SER . 11462 1 93 92 VAL . 11462 1 94 93 ASN . 11462 1 95 94 CYS . 11462 1 96 95 ALA . 11462 1 97 96 LYS . 11462 1 98 97 LYS . 11462 1 99 98 ILE . 11462 1 100 99 VAL . 11462 1 101 100 SER . 11462 1 102 101 ASP . 11462 1 103 102 GLY . 11462 1 104 103 ASN . 11462 1 105 104 GLY . 11462 1 106 105 MET . 11462 1 107 106 ASN . 11462 1 108 107 ALA . 11462 1 109 108 TRP . 11462 1 110 109 VAL . 11462 1 111 110 ALA . 11462 1 112 111 TRP . 11462 1 113 112 ARG . 11462 1 114 113 ASN . 11462 1 115 114 ARG . 11462 1 116 115 ALA . 11462 1 117 116 LYS . 11462 1 118 117 GLY . 11462 1 119 118 THR . 11462 1 120 119 ASP . 11462 1 121 120 VAL . 11462 1 122 121 GLN . 11462 1 123 122 ALA . 11462 1 124 123 TRP . 11462 1 125 124 ILE . 11462 1 126 125 ARG . 11462 1 127 126 GLY . 11462 1 128 127 ALA . 11462 1 129 128 ARG . 11462 1 130 129 LEU . 11462 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 11462 1 . LYS 2 2 11462 1 . VAL 3 3 11462 1 . PHE 4 4 11462 1 . GLY 5 5 11462 1 . ARG 6 6 11462 1 . SER 7 7 11462 1 . GLU 8 8 11462 1 . LEU 9 9 11462 1 . ALA 10 10 11462 1 . ALA 11 11 11462 1 . ALA 12 12 11462 1 . MET 13 13 11462 1 . LYS 14 14 11462 1 . ARG 15 15 11462 1 . HIS 16 16 11462 1 . GLY 17 17 11462 1 . LEU 18 18 11462 1 . ASP 19 19 11462 1 . ASN 20 20 11462 1 . TYR 21 21 11462 1 . ARG 22 22 11462 1 . GLY 23 23 11462 1 . TYR 24 24 11462 1 . SER 25 25 11462 1 . LEU 26 26 11462 1 . GLY 27 27 11462 1 . ASN 28 28 11462 1 . TRP 29 29 11462 1 . VAL 30 30 11462 1 . ALA 31 31 11462 1 . ALA 32 32 11462 1 . ALA 33 33 11462 1 . LYS 34 34 11462 1 . PHE 35 35 11462 1 . GLU 36 36 11462 1 . SER 37 37 11462 1 . ASN 38 38 11462 1 . PHE 39 39 11462 1 . ASN 40 40 11462 1 . THR 41 41 11462 1 . GLN 42 42 11462 1 . ALA 43 43 11462 1 . THR 44 44 11462 1 . ASN 45 45 11462 1 . ARG 46 46 11462 1 . ASN 47 47 11462 1 . THR 48 48 11462 1 . ASP 49 49 11462 1 . GLY 50 50 11462 1 . SER 51 51 11462 1 . THR 52 52 11462 1 . ASP 53 53 11462 1 . TYR 54 54 11462 1 . GLY 55 55 11462 1 . ILE 56 56 11462 1 . LEU 57 57 11462 1 . GLN 58 58 11462 1 . ILE 59 59 11462 1 . ASN 60 60 11462 1 . SER 61 61 11462 1 . ARG 62 62 11462 1 . TRP 63 63 11462 1 . TRP 64 64 11462 1 . ALA 65 65 11462 1 . ASN 66 66 11462 1 . ASP 67 67 11462 1 . GLY 68 68 11462 1 . ARG 69 69 11462 1 . THR 70 70 11462 1 . PRO 71 71 11462 1 . GLY 72 72 11462 1 . SER 73 73 11462 1 . ARG 74 74 11462 1 . ASN 75 75 11462 1 . LEU 76 76 11462 1 . CYS 77 77 11462 1 . ASN 78 78 11462 1 . ILE 79 79 11462 1 . PRO 80 80 11462 1 . ALA 81 81 11462 1 . SER 82 82 11462 1 . ALA 83 83 11462 1 . LEU 84 84 11462 1 . LEU 85 85 11462 1 . SER 86 86 11462 1 . SER 87 87 11462 1 . ASP 88 88 11462 1 . ILE 89 89 11462 1 . THR 90 90 11462 1 . ALA 91 91 11462 1 . SER 92 92 11462 1 . VAL 93 93 11462 1 . ASN 94 94 11462 1 . CYS 95 95 11462 1 . ALA 96 96 11462 1 . LYS 97 97 11462 1 . LYS 98 98 11462 1 . ILE 99 99 11462 1 . VAL 100 100 11462 1 . SER 101 101 11462 1 . ASP 102 102 11462 1 . GLY 103 103 11462 1 . ASN 104 104 11462 1 . GLY 105 105 11462 1 . MET 106 106 11462 1 . ASN 107 107 11462 1 . ALA 108 108 11462 1 . TRP 109 109 11462 1 . VAL 110 110 11462 1 . ALA 111 111 11462 1 . TRP 112 112 11462 1 . ARG 113 113 11462 1 . ASN 114 114 11462 1 . ARG 115 115 11462 1 . ALA 116 116 11462 1 . LYS 117 117 11462 1 . GLY 118 118 11462 1 . THR 119 119 11462 1 . ASP 120 120 11462 1 . VAL 121 121 11462 1 . GLN 122 122 11462 1 . ALA 123 123 11462 1 . TRP 124 124 11462 1 . ILE 125 125 11462 1 . ARG 126 126 11462 1 . GLY 127 127 11462 1 . ALA 128 128 11462 1 . ARG 129 129 11462 1 . LEU 130 130 11462 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 11462 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $1SS-76-94 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11462 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 11462 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $1SS-76-94 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pYK1 . . . . . . 11462 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11462 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'The pH was adjusted by adding DCl and NaOD' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% DMSO-d6/5% 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 1SS[76-94] '[U-99% 15N]' . . 1 $1SS-76-94 . . 1 . . mM . . . . 11462 1 2 'dichloroacetic acid' [U-2H] . . . . . . 60 . . mM . . . . 11462 1 3 DMSO-d6 [U-2H] . . . . . . 95 . . % . . . . 11462 1 4 H2O 'natural abundance' . . . . . . 5 . . % . . . . 11462 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11462 _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 11462 1 pressure 1 . atm 11462 1 temperature 298 . K 11462 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11462 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11462 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11462 1 processing 11462 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11462 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11462 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11462 2 'peak picking' 11462 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 11462 _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 11462 _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 . . . 11462 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 11462 _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 HSQC-NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11462 1 2 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11462 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11462 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11462 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 11462 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DMSO-d6 'methyl protons' . . . . ppm 2.55 internal direct 1 . . . . . . . . . 11462 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 11462 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 11462 _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 HSQC-NOESY-HSQC' . . . 11462 1 4 '2D 1H-15N HSQC' . . . 11462 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS H H 1 8.63 0.02 . 1 . . . . 1 LYS H . 11462 1 2 . 1 1 2 2 LYS N N 15 122.19 0.1 . 1 . . . . 1 LYS N . 11462 1 3 . 1 1 3 3 VAL H H 1 7.96 0.02 . 1 . . . . 2 VAL H . 11462 1 4 . 1 1 3 3 VAL N N 15 116.38 0.1 . 1 . . . . 2 VAL N . 11462 1 5 . 1 1 4 4 PHE H H 1 8.16 0.02 . 1 . . . . 3 PHE H . 11462 1 6 . 1 1 4 4 PHE N N 15 119.95 0.1 . 1 . . . . 3 PHE N . 11462 1 7 . 1 1 5 5 GLY H H 1 8.29 0.02 . 1 . . . . 4 GLY H . 11462 1 8 . 1 1 5 5 GLY N N 15 106.19 0.1 . 1 . . . . 4 GLY N . 11462 1 9 . 1 1 6 6 ARG H H 1 8.19 0.02 . 1 . . . . 5 ARG H . 11462 1 10 . 1 1 6 6 ARG N N 15 118.08 0.1 . 1 . . . . 5 ARG N . 11462 1 11 . 1 1 7 7 SER H H 1 8.23 0.02 . 1 . . . . 6 SER H . 11462 1 12 . 1 1 7 7 SER N N 15 114.67 0.1 . 1 . . . . 6 SER N . 11462 1 13 . 1 1 8 8 GLU H H 1 8.24 0.02 . 1 . . . . 7 GLU H . 11462 1 14 . 1 1 8 8 GLU N N 15 120.16 0.1 . 1 . . . . 7 GLU N . 11462 1 15 . 1 1 9 9 LEU H H 1 8.00 0.02 . 1 . . . . 8 LEU H . 11462 1 16 . 1 1 9 9 LEU N N 15 118.82 0.1 . 1 . . . . 8 LEU N . 11462 1 17 . 1 1 10 10 ALA H H 1 8.07 0.02 . 1 . . . . 9 ALA H . 11462 1 18 . 1 1 10 10 ALA N N 15 120.88 0.1 . 1 . . . . 9 ALA N . 11462 1 19 . 1 1 11 11 ALA H H 1 7.94 0.02 . 1 . . . . 10 ALA H . 11462 1 20 . 1 1 11 11 ALA N N 15 118.85 0.1 . 1 . . . . 10 ALA N . 11462 1 21 . 1 1 12 12 ALA H H 1 7.98 0.02 . 1 . . . . 11 ALA H . 11462 1 22 . 1 1 12 12 ALA N N 15 118.92 0.1 . 1 . . . . 11 ALA N . 11462 1 23 . 1 1 13 13 MET H H 1 7.95 0.02 . 1 . . . . 12 MET H . 11462 1 24 . 1 1 13 13 MET N N 15 115.53 0.1 . 1 . . . . 12 MET N . 11462 1 25 . 1 1 14 14 LYS H H 1 7.90 0.02 . 1 . . . . 13 LYS H . 11462 1 26 . 1 1 14 14 LYS N N 15 117.71 0.1 . 1 . . . . 13 LYS N . 11462 1 27 . 1 1 15 15 ARG H H 1 8.02 0.02 . 1 . . . . 14 ARG H . 11462 1 28 . 1 1 15 15 ARG N N 15 117.99 0.1 . 1 . . . . 14 ARG N . 11462 1 29 . 1 1 16 16 HIS H H 1 8.16 0.02 . 1 . . . . 15 HIS H . 11462 1 30 . 1 1 16 16 HIS N N 15 115.76 0.1 . 1 . . . . 15 HIS N . 11462 1 31 . 1 1 17 17 GLY H H 1 8.32 0.02 . 1 . . . . 16 GLY H . 11462 1 32 . 1 1 17 17 GLY N N 15 106.73 0.1 . 1 . . . . 16 GLY N . 11462 1 33 . 1 1 18 18 LEU H H 1 8.18 0.02 . 1 . . . . 17 LEU H . 11462 1 34 . 1 1 18 18 LEU N N 15 118.89 0.1 . 1 . . . . 17 LEU N . 11462 1 35 . 1 1 19 19 ASP H H 1 8.35 0.02 . 1 . . . . 18 ASP H . 11462 1 36 . 1 1 19 19 ASP N N 15 117.43 0.1 . 1 . . . . 18 ASP N . 11462 1 37 . 1 1 20 20 ASN H H 1 8.04 0.02 . 1 . . . . 19 ASN H . 11462 1 38 . 1 1 20 20 ASN N N 15 116.59 0.1 . 1 . . . . 19 ASN N . 11462 1 39 . 1 1 21 21 TYR H H 1 7.85 0.02 . 1 . . . . 20 TYR H . 11462 1 40 . 1 1 21 21 TYR N N 15 116.79 0.1 . 1 . . . . 20 TYR N . 11462 1 41 . 1 1 22 22 ARG H H 1 8.12 0.02 . 1 . . . . 21 ARG H . 11462 1 42 . 1 1 22 22 ARG N N 15 118.09 0.1 . 1 . . . . 21 ARG N . 11462 1 43 . 1 1 23 23 GLY H H 1 7.99 0.02 . 1 . . . . 22 GLY H . 11462 1 44 . 1 1 23 23 GLY N N 15 106.01 0.1 . 1 . . . . 22 GLY N . 11462 1 45 . 1 1 24 24 TYR H H 1 8.04 0.02 . 1 . . . . 23 TYR H . 11462 1 46 . 1 1 24 24 TYR N N 15 116.59 0.1 . 1 . . . . 23 TYR N . 11462 1 47 . 1 1 25 25 SER H H 1 8.28 0.02 . 1 . . . . 24 SER H . 11462 1 48 . 1 1 25 25 SER N N 15 114.39 0.1 . 1 . . . . 24 SER N . 11462 1 49 . 1 1 26 26 LEU H H 1 8.14 0.02 . 1 . . . . 25 LEU H . 11462 1 50 . 1 1 26 26 LEU N N 15 120.81 0.1 . 1 . . . . 25 LEU N . 11462 1 51 . 1 1 27 27 GLY H H 1 8.19 0.02 . 1 . . . . 26 GLY H . 11462 1 52 . 1 1 27 27 GLY N N 15 105.41 0.1 . 1 . . . . 26 GLY N . 11462 1 53 . 1 1 28 28 ASN H H 1 8.12 0.02 . 1 . . . . 27 ASN H . 11462 1 54 . 1 1 28 28 ASN N N 15 117.05 0.1 . 1 . . . . 27 ASN N . 11462 1 55 . 1 1 29 29 TRP H H 1 8.16 0.02 . 1 . . . . 28 TRP H . 11462 1 56 . 1 1 29 29 TRP N N 15 119.48 0.1 . 1 . . . . 28 TRP N . 11462 1 57 . 1 1 30 30 VAL H H 1 7.85 0.02 . 1 . . . . 29 VAL H . 11462 1 58 . 1 1 30 30 VAL N N 15 115.84 0.1 . 1 . . . . 29 VAL N . 11462 1 59 . 1 1 31 31 ALA H H 1 7.98 0.02 . 1 . . . . 30 ALA H . 11462 1 60 . 1 1 31 31 ALA N N 15 122.70 0.1 . 1 . . . . 30 ALA N . 11462 1 61 . 1 1 32 32 ALA H H 1 7.90 0.02 . 1 . . . . 31 ALA H . 11462 1 62 . 1 1 32 32 ALA N N 15 119.00 0.1 . 1 . . . . 31 ALA N . 11462 1 63 . 1 1 33 33 ALA H H 1 7.95 0.02 . 1 . . . . 32 ALA H . 11462 1 64 . 1 1 33 33 ALA N N 15 119.21 0.1 . 1 . . . . 32 ALA N . 11462 1 65 . 1 1 34 34 LYS H H 1 7.86 0.02 . 1 . . . . 33 LYS H . 11462 1 66 . 1 1 34 34 LYS N N 15 116.02 0.1 . 1 . . . . 33 LYS N . 11462 1 67 . 1 1 35 35 PHE H H 1 7.93 0.02 . 1 . . . . 34 PHE H . 11462 1 68 . 1 1 35 35 PHE N N 15 116.20 0.1 . 1 . . . . 34 PHE N . 11462 1 69 . 1 1 36 36 GLU H H 1 8.09 0.02 . 1 . . . . 35 GLU H . 11462 1 70 . 1 1 36 36 GLU N N 15 117.34 0.1 . 1 . . . . 35 GLU N . 11462 1 71 . 1 1 37 37 SER H H 1 7.94 0.02 . 1 . . . . 36 SER H . 11462 1 72 . 1 1 37 37 SER N N 15 113.45 0.1 . 1 . . . . 36 SER N . 11462 1 73 . 1 1 38 38 ASN H H 1 8.21 0.02 . 1 . . . . 37 ASN H . 11462 1 74 . 1 1 38 38 ASN N N 15 118.75 0.1 . 1 . . . . 37 ASN N . 11462 1 75 . 1 1 39 39 PHE H H 1 8.08 0.02 . 1 . . . . 38 PHE H . 11462 1 76 . 1 1 39 39 PHE N N 15 116.30 0.1 . 1 . . . . 38 PHE N . 11462 1 77 . 1 1 40 40 ASN H H 1 8.35 0.02 . 1 . . . . 39 ASN H . 11462 1 78 . 1 1 40 40 ASN N N 15 117.89 0.1 . 1 . . . . 39 ASN N . 11462 1 79 . 1 1 41 41 THR H H 1 7.76 0.02 . 1 . . . . 40 THR H . 11462 1 80 . 1 1 41 41 THR N N 15 111.23 0.1 . 1 . . . . 40 THR N . 11462 1 81 . 1 1 42 42 GLN H H 1 8.02 0.02 . 1 . . . . 41 GLN H . 11462 1 82 . 1 1 42 42 GLN N N 15 118.43 0.1 . 1 . . . . 41 GLN N . 11462 1 83 . 1 1 43 43 ALA H H 1 8.00 0.02 . 1 . . . . 42 ALA H . 11462 1 84 . 1 1 43 43 ALA N N 15 121.35 0.1 . 1 . . . . 42 ALA N . 11462 1 85 . 1 1 44 44 THR H H 1 7.76 0.02 . 1 . . . . 43 THR H . 11462 1 86 . 1 1 44 44 THR N N 15 109.67 0.1 . 1 . . . . 43 THR N . 11462 1 87 . 1 1 45 45 ASN H H 1 8.10 0.02 . 1 . . . . 44 ASN H . 11462 1 88 . 1 1 45 45 ASN N N 15 118.62 0.1 . 1 . . . . 44 ASN N . 11462 1 89 . 1 1 46 46 ARG H H 1 8.04 0.02 . 1 . . . . 45 ARG H . 11462 1 90 . 1 1 46 46 ARG N N 15 117.59 0.1 . 1 . . . . 45 ARG N . 11462 1 91 . 1 1 47 47 ASN H H 1 8.27 0.02 . 1 . . . . 46 ASN H . 11462 1 92 . 1 1 47 47 ASN N N 15 117.79 0.1 . 1 . . . . 46 ASN N . 11462 1 93 . 1 1 48 48 THR H H 1 7.74 0.02 . 1 . . . . 47 THR H . 11462 1 94 . 1 1 48 48 THR N N 15 110.75 0.1 . 1 . . . . 47 THR N . 11462 1 95 . 1 1 49 49 ASP H H 1 8.28 0.02 . 1 . . . . 48 ASP H . 11462 1 96 . 1 1 49 49 ASP N N 15 118.24 0.1 . 1 . . . . 48 ASP N . 11462 1 97 . 1 1 50 50 GLY H H 1 8.00 0.02 . 1 . . . . 49 GLY H . 11462 1 98 . 1 1 50 50 GLY N N 15 105.07 0.1 . 1 . . . . 49 GLY N . 11462 1 99 . 1 1 51 51 SER H H 1 7.96 0.02 . 1 . . . . 50 SER H . 11462 1 100 . 1 1 51 51 SER N N 15 112.82 0.1 . 1 . . . . 50 SER N . 11462 1 101 . 1 1 52 52 THR H H 1 7.87 0.02 . 1 . . . . 51 THR H . 11462 1 102 . 1 1 52 52 THR N N 15 112.16 0.1 . 1 . . . . 51 THR N . 11462 1 103 . 1 1 53 53 ASP H H 1 8.22 0.02 . 1 . . . . 52 ASP H . 11462 1 104 . 1 1 53 53 ASP N N 15 118.48 0.1 . 1 . . . . 52 ASP N . 11462 1 105 . 1 1 54 54 TYR H H 1 7.90 0.02 . 1 . . . . 53 TYR H . 11462 1 106 . 1 1 54 54 TYR N N 15 116.86 0.1 . 1 . . . . 53 TYR N . 11462 1 107 . 1 1 55 55 GLY H H 1 8.19 0.02 . 1 . . . . 54 GLY H . 11462 1 108 . 1 1 55 55 GLY N N 15 106.29 0.1 . 1 . . . . 54 GLY N . 11462 1 109 . 1 1 56 56 ILE H H 1 7.81 0.02 . 1 . . . . 55 ILE H . 11462 1 110 . 1 1 56 56 ILE N N 15 116.00 0.1 . 1 . . . . 55 ILE N . 11462 1 111 . 1 1 57 57 LEU H H 1 8.08 0.02 . 1 . . . . 56 LEU H . 11462 1 112 . 1 1 57 57 LEU N N 15 121.90 0.1 . 1 . . . . 56 LEU N . 11462 1 113 . 1 1 58 58 GLN H H 1 8.02 0.02 . 1 . . . . 57 GLN H . 11462 1 114 . 1 1 58 58 GLN N N 15 118.72 0.1 . 1 . . . . 57 GLN N . 11462 1 115 . 1 1 59 59 ILE H H 1 7.81 0.02 . 1 . . . . 58 ILE H . 11462 1 116 . 1 1 59 59 ILE N N 15 116.89 0.1 . 1 . . . . 58 ILE N . 11462 1 117 . 1 1 60 60 ASN H H 1 8.27 0.02 . 1 . . . . 59 ASN H . 11462 1 118 . 1 1 60 60 ASN N N 15 120.61 0.1 . 1 . . . . 59 ASN N . 11462 1 119 . 1 1 61 61 SER H H 1 7.98 0.02 . 1 . . . . 60 SER H . 11462 1 120 . 1 1 61 61 SER N N 15 114.24 0.1 . 1 . . . . 60 SER N . 11462 1 121 . 1 1 62 62 ARG H H 1 8.16 0.02 . 1 . . . . 61 ARG H . 11462 1 122 . 1 1 62 62 ARG N N 15 119.48 0.1 . 1 . . . . 61 ARG N . 11462 1 123 . 1 1 63 63 TRP H H 1 7.91 0.02 . 1 . . . . 62 TRP H . 11462 1 124 . 1 1 63 63 TRP N N 15 117.97 0.1 . 1 . . . . 62 TRP N . 11462 1 125 . 1 1 64 64 TRP H H 1 7.96 0.02 . 1 . . . . 63 TRP H . 11462 1 126 . 1 1 64 64 TRP N N 15 118.57 0.1 . 1 . . . . 63 TRP N . 11462 1 127 . 1 1 65 65 ALA H H 1 8.02 0.02 . 1 . . . . 64 ALA H . 11462 1 128 . 1 1 65 65 ALA N N 15 121.17 0.1 . 1 . . . . 64 ALA N . 11462 1 129 . 1 1 66 66 ASN H H 1 8.18 0.02 . 1 . . . . 65 ASN H . 11462 1 130 . 1 1 66 66 ASN N N 15 115.83 0.1 . 1 . . . . 65 ASN N . 11462 1 131 . 1 1 67 67 ASP H H 1 8.32 0.02 . 1 . . . . 66 ASP H . 11462 1 132 . 1 1 67 67 ASP N N 15 117.52 0.1 . 1 . . . . 66 ASP N . 11462 1 133 . 1 1 68 68 GLY H H 1 8.24 0.02 . 1 . . . . 67 GLY H . 11462 1 134 . 1 1 68 68 GLY N N 15 104.96 0.1 . 1 . . . . 67 GLY N . 11462 1 135 . 1 1 69 69 ARG H H 1 7.84 0.02 . 1 . . . . 68 ARG H . 11462 1 136 . 1 1 69 69 ARG N N 15 116.84 0.1 . 1 . . . . 68 ARG N . 11462 1 137 . 1 1 72 72 GLY H H 1 8.21 0.02 . 1 . . . . 71 GLY H . 11462 1 138 . 1 1 72 72 GLY N N 15 105.23 0.1 . 1 . . . . 71 GLY N . 11462 1 139 . 1 1 73 73 SER H H 1 7.92 0.02 . 1 . . . . 72 SER H . 11462 1 140 . 1 1 73 73 SER N N 15 112.75 0.1 . 1 . . . . 72 SER N . 11462 1 141 . 1 1 74 74 ARG H H 1 8.18 0.02 . 1 . . . . 73 ARG H . 11462 1 142 . 1 1 74 74 ARG N N 15 119.52 0.1 . 1 . . . . 73 ARG N . 11462 1 143 . 1 1 81 81 ALA H H 1 8.33 0.02 . 1 . . . . 80 ALA H . 11462 1 144 . 1 1 81 81 ALA N N 15 121.37 0.1 . 1 . . . . 80 ALA N . 11462 1 145 . 1 1 82 82 SER H H 1 7.92 0.02 . 1 . . . . 81 SER H . 11462 1 146 . 1 1 82 82 SER N N 15 110.41 0.1 . 1 . . . . 81 SER N . 11462 1 147 . 1 1 83 83 ALA H H 1 8.00 0.02 . 1 . . . . 82 ALA H . 11462 1 148 . 1 1 83 83 ALA N N 15 122.12 0.1 . 1 . . . . 82 ALA N . 11462 1 149 . 1 1 84 84 LEU H H 1 7.79 0.02 . 1 . . . . 83 LEU H . 11462 1 150 . 1 1 84 84 LEU N N 15 116.30 0.1 . 1 . . . . 83 LEU N . 11462 1 151 . 1 1 85 85 LEU H H 1 7.76 0.02 . 1 . . . . 84 LEU H . 11462 1 152 . 1 1 85 85 LEU N N 15 117.43 0.1 . 1 . . . . 84 LEU N . 11462 1 153 . 1 1 86 86 SER H H 1 7.84 0.02 . 1 . . . . 85 SER H . 11462 1 154 . 1 1 86 86 SER N N 15 112.58 0.1 . 1 . . . . 85 SER N . 11462 1 155 . 1 1 87 87 SER H H 1 7.90 0.02 . 1 . . . . 86 SER H . 11462 1 156 . 1 1 87 87 SER N N 15 114.39 0.1 . 1 . . . . 86 SER N . 11462 1 157 . 1 1 88 88 ASP H H 1 8.28 0.02 . 1 . . . . 87 ASP H . 11462 1 158 . 1 1 88 88 ASP N N 15 118.73 0.1 . 1 . . . . 87 ASP N . 11462 1 159 . 1 1 89 89 ILE H H 1 7.65 0.02 . 1 . . . . 88 ILE H . 11462 1 160 . 1 1 89 89 ILE N N 15 115.54 0.1 . 1 . . . . 88 ILE N . 11462 1 161 . 1 1 90 90 THR H H 1 7.86 0.02 . 1 . . . . 89 THR H . 11462 1 162 . 1 1 90 90 THR N N 15 114.77 0.1 . 1 . . . . 89 THR N . 11462 1 163 . 1 1 91 91 ALA H H 1 7.90 0.02 . 1 . . . . 90 ALA H . 11462 1 164 . 1 1 91 91 ALA N N 15 122.04 0.1 . 1 . . . . 90 ALA N . 11462 1 165 . 1 1 92 92 SER H H 1 8.09 0.02 . 1 . . . . 91 SER H . 11462 1 166 . 1 1 92 92 SER N N 15 112.76 0.1 . 1 . . . . 91 SER N . 11462 1 167 . 1 1 93 93 VAL H H 1 7.77 0.02 . 1 . . . . 92 VAL H . 11462 1 168 . 1 1 93 93 VAL N N 15 116.41 0.1 . 1 . . . . 92 VAL N . 11462 1 169 . 1 1 94 94 ASN H H 1 8.23 0.02 . 1 . . . . 93 ASN H . 11462 1 170 . 1 1 94 94 ASN N N 15 118.95 0.1 . 1 . . . . 93 ASN N . 11462 1 171 . 1 1 99 99 ILE H H 1 7.93 0.02 . 1 . . . . 98 ILE H . 11462 1 172 . 1 1 99 99 ILE N N 15 117.69 0.1 . 1 . . . . 98 ILE N . 11462 1 173 . 1 1 100 100 VAL H H 1 7.91 0.02 . 1 . . . . 99 VAL H . 11462 1 174 . 1 1 100 100 VAL N N 15 118.28 0.1 . 1 . . . . 99 VAL N . 11462 1 175 . 1 1 101 101 SER H H 1 7.94 0.02 . 1 . . . . 100 SER H . 11462 1 176 . 1 1 101 101 SER N N 15 115.41 0.1 . 1 . . . . 100 SER N . 11462 1 177 . 1 1 102 102 ASP H H 1 8.38 0.02 . 1 . . . . 101 ASP H . 11462 1 178 . 1 1 102 102 ASP N N 15 119.47 0.1 . 1 . . . . 101 ASP N . 11462 1 179 . 1 1 103 103 GLY H H 1 8.10 0.02 . 1 . . . . 102 GLY H . 11462 1 180 . 1 1 103 103 GLY N N 15 105.32 0.1 . 1 . . . . 102 GLY N . 11462 1 181 . 1 1 104 104 ASN H H 1 8.15 0.02 . 1 . . . . 103 ASN H . 11462 1 182 . 1 1 104 104 ASN N N 15 116.74 0.1 . 1 . . . . 103 ASN N . 11462 1 183 . 1 1 105 105 GLY H H 1 8.24 0.02 . 1 . . . . 104 GLY H . 11462 1 184 . 1 1 105 105 GLY N N 15 106.25 0.1 . 1 . . . . 104 GLY N . 11462 1 185 . 1 1 106 106 MET H H 1 8.06 0.02 . 1 . . . . 105 MET H . 11462 1 186 . 1 1 106 106 MET N N 15 116.40 0.1 . 1 . . . . 105 MET N . 11462 1 187 . 1 1 107 107 ASN H H 1 8.21 0.02 . 1 . . . . 106 ASN H . 11462 1 188 . 1 1 107 107 ASN N N 15 117.65 0.1 . 1 . . . . 106 ASN N . 11462 1 189 . 1 1 108 108 ALA H H 1 8.20 0.02 . 1 . . . . 107 ALA H . 11462 1 190 . 1 1 108 108 ALA N N 15 121.65 0.1 . 1 . . . . 107 ALA N . 11462 1 191 . 1 1 109 109 TRP H H 1 8.15 0.02 . 1 . . . . 108 TRP H . 11462 1 192 . 1 1 109 109 TRP N N 15 117.04 0.1 . 1 . . . . 108 TRP N . 11462 1 193 . 1 1 110 110 VAL H H 1 7.68 0.02 . 1 . . . . 109 VAL H . 11462 1 194 . 1 1 110 110 VAL N N 15 115.33 0.1 . 1 . . . . 109 VAL N . 11462 1 195 . 1 1 111 111 ALA H H 1 7.99 0.02 . 1 . . . . 110 ALA H . 11462 1 196 . 1 1 111 111 ALA N N 15 122.78 0.1 . 1 . . . . 110 ALA N . 11462 1 197 . 1 1 112 112 TRP H H 1 7.97 0.02 . 1 . . . . 111 TRP H . 11462 1 198 . 1 1 112 112 TRP N N 15 117.43 0.1 . 1 . . . . 111 TRP N . 11462 1 199 . 1 1 113 113 ARG H H 1 8.06 0.02 . 1 . . . . 112 ARG H . 11462 1 200 . 1 1 113 113 ARG N N 15 117.90 0.1 . 1 . . . . 112 ARG N . 11462 1 201 . 1 1 114 114 ASN H H 1 8.14 0.02 . 1 . . . . 113 ASN H . 11462 1 202 . 1 1 114 114 ASN N N 15 117.38 0.1 . 1 . . . . 113 ASN N . 11462 1 203 . 1 1 115 115 ARG H H 1 8.02 0.02 . 1 . . . . 114 ARG H . 11462 1 204 . 1 1 115 115 ARG N N 15 117.99 0.1 . 1 . . . . 114 ARG N . 11462 1 205 . 1 1 116 116 ALA H H 1 8.05 0.02 . 1 . . . . 115 ALA H . 11462 1 206 . 1 1 116 116 ALA N N 15 120.69 0.1 . 1 . . . . 115 ALA N . 11462 1 207 . 1 1 117 117 LYS H H 1 7.93 0.02 . 1 . . . . 116 LYS H . 11462 1 208 . 1 1 117 117 LYS N N 15 116.50 0.1 . 1 . . . . 116 LYS N . 11462 1 209 . 1 1 118 118 GLY H H 1 8.11 0.02 . 1 . . . . 117 GLY H . 11462 1 210 . 1 1 118 118 GLY N N 15 105.98 0.1 . 1 . . . . 117 GLY N . 11462 1 211 . 1 1 119 119 THR H H 1 7.86 0.02 . 1 . . . . 118 THR H . 11462 1 212 . 1 1 119 119 THR N N 15 110.66 0.1 . 1 . . . . 118 THR N . 11462 1 213 . 1 1 120 120 ASP H H 1 8.33 0.02 . 1 . . . . 119 ASP H . 11462 1 214 . 1 1 120 120 ASP N N 15 119.56 0.1 . 1 . . . . 119 ASP N . 11462 1 215 . 1 1 121 121 VAL H H 1 7.74 0.02 . 1 . . . . 120 VAL H . 11462 1 216 . 1 1 121 121 VAL N N 15 115.28 0.1 . 1 . . . . 120 VAL N . 11462 1 217 . 1 1 122 122 GLN H H 1 8.12 0.02 . 1 . . . . 121 GLN H . 11462 1 218 . 1 1 122 122 GLN N N 15 120.41 0.1 . 1 . . . . 121 GLN N . 11462 1 219 . 1 1 123 123 ALA H H 1 7.93 0.02 . 1 . . . . 122 ALA H . 11462 1 220 . 1 1 123 123 ALA N N 15 120.59 0.1 . 1 . . . . 122 ALA N . 11462 1 221 . 1 1 124 124 TRP H H 1 8.09 0.02 . 1 . . . . 123 TRP H . 11462 1 222 . 1 1 124 124 TRP N N 15 118.07 0.1 . 1 . . . . 123 TRP N . 11462 1 223 . 1 1 125 125 ILE H H 1 7.85 0.02 . 1 . . . . 124 ILE H . 11462 1 224 . 1 1 125 125 ILE N N 15 116.79 0.1 . 1 . . . . 124 ILE N . 11462 1 225 . 1 1 126 126 ARG H H 1 8.09 0.02 . 1 . . . . 125 ARG H . 11462 1 226 . 1 1 126 126 ARG N N 15 121.18 0.1 . 1 . . . . 125 ARG N . 11462 1 227 . 1 1 127 127 GLY H H 1 8.20 0.02 . 1 . . . . 126 GLY H . 11462 1 228 . 1 1 127 127 GLY N N 15 106.73 0.1 . 1 . . . . 126 GLY N . 11462 1 229 . 1 1 128 128 ALA H H 1 8.01 0.02 . 1 . . . . 127 ALA H . 11462 1 230 . 1 1 128 128 ALA N N 15 120.29 0.1 . 1 . . . . 127 ALA N . 11462 1 231 . 1 1 129 129 ARG H H 1 8.09 0.02 . 1 . . . . 128 ARG H . 11462 1 232 . 1 1 129 129 ARG N N 15 116.96 0.1 . 1 . . . . 128 ARG N . 11462 1 233 . 1 1 130 130 LEU H H 1 8.11 0.02 . 1 . . . . 129 LEU H . 11462 1 234 . 1 1 130 130 LEU N N 15 119.11 0.1 . 1 . . . . 129 LEU N . 11462 1 stop_ save_