data_4811 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4811 _Entry.Title ; 1H and 15N Chemical Shift Assignments for Apo-Recombinant Bovine alpha-Lactalbumin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-08-17 _Entry.Accession_date 2000-08-17 _Entry.Last_release_date 2000-11-13 _Entry.Original_release_date 2000-11-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Ramani Wijesinha-Bettoni . T. . 4811 2 Christopher Dobson . M. . 4811 3 Christina Redfield . . . 4811 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4811 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 115 4811 '1H chemical shifts' 217 4811 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 . . 2000-11-13 2000-08-17 original author . 4811 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4332 . 4811 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4811 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21172998 _Citation.DOI . _Citation.PubMed_ID 11273708 _Citation.Full_citation . _Citation.Title ; Comparison of the Structural and Dynamical Properties of Holo and Apo bovine Alpha-lactalbumin by NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 307 _Citation.Journal_issue 3 _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 885 _Citation.Page_last 898 _Citation.Year 2001 _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 Ramani Wijesinha-Bettoni . T. . 4811 1 2 Christopher Dobson . M. . 4811 1 3 Christina Redfield . . . 4811 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'apo bovine alpha-lactalbumin' 4811 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4811 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Live, D.H., Davis, D.G., Agosta, W.C. and Cowburn, D. J. (1984) J.Am. Chem. Soc. Vol 106, 1939-1941. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_apo-BLA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_apo-BLA _Assembly.Entry_ID 4811 _Assembly.ID 1 _Assembly.Name 'apo bovine alpha-lactalbumin' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 2.4.1.22 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4811 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 apo-BLA 1 $apo-BLA . . . native . . . . . 4811 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 . 1 CYS 7 7 SG . 1 . 1 CYS 121 121 SG . . . . . . . . . . 4811 1 2 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 112 112 SG . . . . . . . . . . 4811 1 3 disulfide single . 1 . 1 CYS 74 74 SG . 1 . 1 CYS 92 92 SG . . . . . . . . . . 4811 1 4 disulfide single . 1 . 1 CYS 62 62 SG . 1 . 1 CYS 78 78 SG . . . . . . . . . . 4811 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1hfz . . . . . . 4811 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'apo alpha-LA, apo-BLA' abbreviation 4811 1 'apo bovine alpha-lactalbumin' system 4811 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apo-BLA _Entity.Sf_category entity _Entity.Sf_framecode apo-BLA _Entity.Entry_ID 4811 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'apo bovine alpha-lactalbumin' _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 ; MEQLTKCEVFRELKDLKGYG GVSLPEWVCTTFHTSGYDTE AIVQNNDSTEYGLFQINNKI WCKNDQDPHSSNICNISCDK FKDDDLTDDIVCVKKILDKV GINYWLAHKALCSEKLDQWL CEKL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . BMRB 4332 . 'bovine alpha-lactalbumin' . . . . . 100.00 124 99.19 99.19 9.41e-66 . . . . 4811 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'apo alpha-LA, apo-BLA' abbreviation 4811 1 'apo bovine alpha-lactalbumin' common 4811 1 M90V variant 4811 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 1X MET . 4811 1 2 1 GLU . 4811 1 3 2 GLN . 4811 1 4 3 LEU . 4811 1 5 4 THR . 4811 1 6 5 LYS . 4811 1 7 6 CYS . 4811 1 8 7 GLU . 4811 1 9 8 VAL . 4811 1 10 9 PHE . 4811 1 11 10 ARG . 4811 1 12 11 GLU . 4811 1 13 12 LEU . 4811 1 14 13 LYS . 4811 1 15 14 ASP . 4811 1 16 15 LEU . 4811 1 17 16 LYS . 4811 1 18 17 GLY . 4811 1 19 18 TYR . 4811 1 20 19 GLY . 4811 1 21 20 GLY . 4811 1 22 21 VAL . 4811 1 23 22 SER . 4811 1 24 23 LEU . 4811 1 25 24 PRO . 4811 1 26 25 GLU . 4811 1 27 26 TRP . 4811 1 28 27 VAL . 4811 1 29 28 CYS . 4811 1 30 29 THR . 4811 1 31 30 THR . 4811 1 32 31 PHE . 4811 1 33 32 HIS . 4811 1 34 33 THR . 4811 1 35 34 SER . 4811 1 36 35 GLY . 4811 1 37 36 TYR . 4811 1 38 37 ASP . 4811 1 39 38 THR . 4811 1 40 39 GLU . 4811 1 41 40 ALA . 4811 1 42 41 ILE . 4811 1 43 42 VAL . 4811 1 44 43 GLN . 4811 1 45 44 ASN . 4811 1 46 45 ASN . 4811 1 47 46 ASP . 4811 1 48 47 SER . 4811 1 49 48 THR . 4811 1 50 49 GLU . 4811 1 51 50 TYR . 4811 1 52 51 GLY . 4811 1 53 52 LEU . 4811 1 54 53 PHE . 4811 1 55 54 GLN . 4811 1 56 55 ILE . 4811 1 57 56 ASN . 4811 1 58 57 ASN . 4811 1 59 58 LYS . 4811 1 60 59 ILE . 4811 1 61 60 TRP . 4811 1 62 61 CYS . 4811 1 63 62 LYS . 4811 1 64 63 ASN . 4811 1 65 64 ASP . 4811 1 66 65 GLN . 4811 1 67 66 ASP . 4811 1 68 67 PRO . 4811 1 69 68 HIS . 4811 1 70 69 SER . 4811 1 71 70 SER . 4811 1 72 71 ASN . 4811 1 73 72 ILE . 4811 1 74 73 CYS . 4811 1 75 74 ASN . 4811 1 76 75 ILE . 4811 1 77 76 SER . 4811 1 78 77 CYS . 4811 1 79 78 ASP . 4811 1 80 79 LYS . 4811 1 81 80 PHE . 4811 1 82 81 LYS . 4811 1 83 82 ASP . 4811 1 84 83 ASP . 4811 1 85 84 ASP . 4811 1 86 85 LEU . 4811 1 87 86 THR . 4811 1 88 87 ASP . 4811 1 89 88 ASP . 4811 1 90 89 ILE . 4811 1 91 90 VAL . 4811 1 92 91 CYS . 4811 1 93 92 VAL . 4811 1 94 93 LYS . 4811 1 95 94 LYS . 4811 1 96 95 ILE . 4811 1 97 96 LEU . 4811 1 98 97 ASP . 4811 1 99 98 LYS . 4811 1 100 99 VAL . 4811 1 101 100 GLY . 4811 1 102 101 ILE . 4811 1 103 102 ASN . 4811 1 104 103 TYR . 4811 1 105 104 TRP . 4811 1 106 105 LEU . 4811 1 107 106 ALA . 4811 1 108 107 HIS . 4811 1 109 108 LYS . 4811 1 110 109 ALA . 4811 1 111 110 LEU . 4811 1 112 111 CYS . 4811 1 113 112 SER . 4811 1 114 113 GLU . 4811 1 115 114 LYS . 4811 1 116 115 LEU . 4811 1 117 116 ASP . 4811 1 118 117 GLN . 4811 1 119 118 TRP . 4811 1 120 119 LEU . 4811 1 121 120 CYS . 4811 1 122 121 GLU . 4811 1 123 122 LYS . 4811 1 124 123 LEU . 4811 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 4811 1 . GLU 2 2 4811 1 . GLN 3 3 4811 1 . LEU 4 4 4811 1 . THR 5 5 4811 1 . LYS 6 6 4811 1 . CYS 7 7 4811 1 . GLU 8 8 4811 1 . VAL 9 9 4811 1 . PHE 10 10 4811 1 . ARG 11 11 4811 1 . GLU 12 12 4811 1 . LEU 13 13 4811 1 . LYS 14 14 4811 1 . ASP 15 15 4811 1 . LEU 16 16 4811 1 . LYS 17 17 4811 1 . GLY 18 18 4811 1 . TYR 19 19 4811 1 . GLY 20 20 4811 1 . GLY 21 21 4811 1 . VAL 22 22 4811 1 . SER 23 23 4811 1 . LEU 24 24 4811 1 . PRO 25 25 4811 1 . GLU 26 26 4811 1 . TRP 27 27 4811 1 . VAL 28 28 4811 1 . CYS 29 29 4811 1 . THR 30 30 4811 1 . THR 31 31 4811 1 . PHE 32 32 4811 1 . HIS 33 33 4811 1 . THR 34 34 4811 1 . SER 35 35 4811 1 . GLY 36 36 4811 1 . TYR 37 37 4811 1 . ASP 38 38 4811 1 . THR 39 39 4811 1 . GLU 40 40 4811 1 . ALA 41 41 4811 1 . ILE 42 42 4811 1 . VAL 43 43 4811 1 . GLN 44 44 4811 1 . ASN 45 45 4811 1 . ASN 46 46 4811 1 . ASP 47 47 4811 1 . SER 48 48 4811 1 . THR 49 49 4811 1 . GLU 50 50 4811 1 . TYR 51 51 4811 1 . GLY 52 52 4811 1 . LEU 53 53 4811 1 . PHE 54 54 4811 1 . GLN 55 55 4811 1 . ILE 56 56 4811 1 . ASN 57 57 4811 1 . ASN 58 58 4811 1 . LYS 59 59 4811 1 . ILE 60 60 4811 1 . TRP 61 61 4811 1 . CYS 62 62 4811 1 . LYS 63 63 4811 1 . ASN 64 64 4811 1 . ASP 65 65 4811 1 . GLN 66 66 4811 1 . ASP 67 67 4811 1 . PRO 68 68 4811 1 . HIS 69 69 4811 1 . SER 70 70 4811 1 . SER 71 71 4811 1 . ASN 72 72 4811 1 . ILE 73 73 4811 1 . CYS 74 74 4811 1 . ASN 75 75 4811 1 . ILE 76 76 4811 1 . SER 77 77 4811 1 . CYS 78 78 4811 1 . ASP 79 79 4811 1 . LYS 80 80 4811 1 . PHE 81 81 4811 1 . LYS 82 82 4811 1 . ASP 83 83 4811 1 . ASP 84 84 4811 1 . ASP 85 85 4811 1 . LEU 86 86 4811 1 . THR 87 87 4811 1 . ASP 88 88 4811 1 . ASP 89 89 4811 1 . ILE 90 90 4811 1 . VAL 91 91 4811 1 . CYS 92 92 4811 1 . VAL 93 93 4811 1 . LYS 94 94 4811 1 . LYS 95 95 4811 1 . ILE 96 96 4811 1 . LEU 97 97 4811 1 . ASP 98 98 4811 1 . LYS 99 99 4811 1 . VAL 100 100 4811 1 . GLY 101 101 4811 1 . ILE 102 102 4811 1 . ASN 103 103 4811 1 . TYR 104 104 4811 1 . TRP 105 105 4811 1 . LEU 106 106 4811 1 . ALA 107 107 4811 1 . HIS 108 108 4811 1 . LYS 109 109 4811 1 . ALA 110 110 4811 1 . LEU 111 111 4811 1 . CYS 112 112 4811 1 . SER 113 113 4811 1 . GLU 114 114 4811 1 . LYS 115 115 4811 1 . LEU 116 116 4811 1 . ASP 117 117 4811 1 . GLN 118 118 4811 1 . TRP 119 119 4811 1 . LEU 120 120 4811 1 . CYS 121 121 4811 1 . GLU 122 122 4811 1 . LYS 123 123 4811 1 . LEU 124 124 4811 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 4811 _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 $apo-BLA . 9909 organism . 'Bos Primigenius' bovine . . Eukaryota Metazoa Bos Primigenius . . . . . . . . . . . . . milk . . . . . . . 4811 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 4811 _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 $apo-BLA . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . plasmid . . pet3a . . . . . . 4811 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_apo-bla_15N_sample _Sample.Sf_category sample _Sample.Sf_framecode apo-bla_15N_sample _Sample.Entry_ID 4811 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'apo bovine alpha-lactalbumin' [U-15N] . . 1 $apo-BLA . . 2.0 . . mM . . . . 4811 1 2 EDTA . . . . . . . 15 . . mM . . . . 4811 1 3 NaCl . . . . . . . 0.5 . . M . . . . 4811 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ca2+_free_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ca2+_free_conditions _Sample_condition_list.Entry_ID 4811 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.5 . M 4811 1 pH 7.1 0.1 n/a 4811 1 temperature 293 1 K 4811 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4811 _Software.ID 1 _Software.Name FELIX _Software.Version 2.30 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 4811 1 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 4811 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; Home-built. The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega data acquisition software and home-built probe. ; _NMR_spectrometer.Manufacturer Home-built _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4811 _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 Home-built . . 750 ; Home-built. The home-built spectrometer consists of an Oxford Instruments magnet, the GE-Omega data acquisition software and home-built probe. ; . . 4811 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 4811 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $apo-bla_15N_sample . . . 1 $Ca2+_free_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4811 1 2 '3D 1H-15N NOESY-HSQC' . . . . . . . . . . . 1 $apo-bla_15N_sample . . . 1 $Ca2+_free_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4811 1 3 '2D 1H pre-TOCSY COSY' . . . . . . . . . . . 1 $apo-bla_15N_sample . . . 1 $Ca2+_free_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4811 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4811 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; The chemical shift of water at 20C has previously been determined with respect to dioxane at 3.743ppm. 15N chemical shifts were referenced using the method of Live et al. ; 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 water protons . . . . ppm 4.80 internal direct . internal . . 2 $ref_1 . . . . 4811 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329144 . . . . . . . . . 4811 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_apo-bla_backbone1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode apo-bla_backbone1 _Assigned_chem_shift_list.Entry_ID 4811 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ca2+_free_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The amides of Glu1, Asn45 and Glu121 exchange too rapidly with solvent at this pH to give observable cross peaks in the spectra. Also, as in the holo protein, Leu105 and Ala109, situated in the D-helix, cannot be assigned, presumably as they are broadened beyond detection. In addition for the apo protein, the resonance of Asp87, which is one of the ligand-binding residues, could not be identified. ; _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 $apo-bla_15N_sample . 4811 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 3 3 GLN H H 1 8.48 0.01 . 1 . . . . . . . . 4811 1 2 . 1 1 3 3 GLN HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 3 . 1 1 3 3 GLN N N 15 121.91 0.01 . 1 . . . . . . . . 4811 1 4 . 1 1 4 4 LEU H H 1 8.28 0.01 . 1 . . . . . . . . 4811 1 5 . 1 1 4 4 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 6 . 1 1 4 4 LEU N N 15 123.80 0.01 . 1 . . . . . . . . 4811 1 7 . 1 1 5 5 THR H H 1 8.19 0.01 . 1 . . . . . . . . 4811 1 8 . 1 1 5 5 THR HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 9 . 1 1 5 5 THR N N 15 109.04 0.01 . 1 . . . . . . . . 4811 1 10 . 1 1 6 6 LYS H H 1 8.85 0.01 . 1 . . . . . . . . 4811 1 11 . 1 1 6 6 LYS HA H 1 3.69 0.01 . 1 . . . . . . . . 4811 1 12 . 1 1 6 6 LYS N N 15 120.38 0.01 . 1 . . . . . . . . 4811 1 13 . 1 1 7 7 CYS H H 1 8.58 0.01 . 1 . . . . . . . . 4811 1 14 . 1 1 7 7 CYS HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 15 . 1 1 7 7 CYS N N 15 113.21 0.01 . 1 . . . . . . . . 4811 1 16 . 1 1 8 8 GLU H H 1 7.75 0.01 . 1 . . . . . . . . 4811 1 17 . 1 1 8 8 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 4811 1 18 . 1 1 8 8 GLU N N 15 121.80 0.01 . 1 . . . . . . . . 4811 1 19 . 1 1 9 9 VAL H H 1 8.21 0.01 . 1 . . . . . . . . 4811 1 20 . 1 1 9 9 VAL HA H 1 3.09 0.01 . 1 . . . . . . . . 4811 1 21 . 1 1 9 9 VAL N N 15 120.79 0.01 . 1 . . . . . . . . 4811 1 22 . 1 1 10 10 PHE H H 1 8.04 0.01 . 1 . . . . . . . . 4811 1 23 . 1 1 10 10 PHE HA H 1 3.56 0.01 . 1 . . . . . . . . 4811 1 24 . 1 1 10 10 PHE N N 15 117.83 0.01 . 1 . . . . . . . . 4811 1 25 . 1 1 11 11 ARG H H 1 7.30 0.01 . 1 . . . . . . . . 4811 1 26 . 1 1 11 11 ARG HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 27 . 1 1 11 11 ARG N N 15 114.74 0.01 . 1 . . . . . . . . 4811 1 28 . 1 1 12 12 GLU H H 1 8.55 0.01 . 1 . . . . . . . . 4811 1 29 . 1 1 12 12 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 4811 1 30 . 1 1 12 12 GLU N N 15 117.65 0.01 . 1 . . . . . . . . 4811 1 31 . 1 1 13 13 LEU H H 1 7.88 0.01 . 1 . . . . . . . . 4811 1 32 . 1 1 13 13 LEU HA H 1 4.20 0.01 . 1 . . . . . . . . 4811 1 33 . 1 1 13 13 LEU N N 15 116.33 0.01 . 1 . . . . . . . . 4811 1 34 . 1 1 14 14 LYS H H 1 6.94 0.01 . 1 . . . . . . . . 4811 1 35 . 1 1 14 14 LYS HA H 1 3.86 0.01 . 1 . . . . . . . . 4811 1 36 . 1 1 14 14 LYS N N 15 119.43 0.01 . 1 . . . . . . . . 4811 1 37 . 1 1 15 15 ASP H H 1 9.30 0.01 . 1 . . . . . . . . 4811 1 38 . 1 1 15 15 ASP HA H 1 4.50 0.01 . 1 . . . . . . . . 4811 1 39 . 1 1 15 15 ASP N N 15 118.66 0.01 . 1 . . . . . . . . 4811 1 40 . 1 1 16 16 LEU H H 1 8.36 0.01 . 1 . . . . . . . . 4811 1 41 . 1 1 16 16 LEU HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 42 . 1 1 16 16 LEU N N 15 116.98 0.01 . 1 . . . . . . . . 4811 1 43 . 1 1 17 17 LYS H H 1 7.76 0.01 . 1 . . . . . . . . 4811 1 44 . 1 1 17 17 LYS HA H 1 3.64 0.01 . 1 . . . . . . . . 4811 1 45 . 1 1 17 17 LYS N N 15 122.35 0.01 . 1 . . . . . . . . 4811 1 46 . 1 1 18 18 GLY H H 1 8.67 0.01 . 1 . . . . . . . . 4811 1 47 . 1 1 18 18 GLY HA2 H 1 3.47 0.01 . 2 . . . . . . . . 4811 1 48 . 1 1 18 18 GLY HA3 H 1 4.20 0.01 . 2 . . . . . . . . 4811 1 49 . 1 1 18 18 GLY N N 15 118.42 0.01 . 1 . . . . . . . . 4811 1 50 . 1 1 19 19 TYR H H 1 8.37 0.01 . 1 . . . . . . . . 4811 1 51 . 1 1 19 19 TYR HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 52 . 1 1 19 19 TYR N N 15 127.24 0.01 . 1 . . . . . . . . 4811 1 53 . 1 1 20 20 GLY H H 1 8.92 0.01 . 1 . . . . . . . . 4811 1 54 . 1 1 20 20 GLY N N 15 117.87 0.01 . 1 . . . . . . . . 4811 1 55 . 1 1 21 21 GLY H H 1 8.04 0.01 . 1 . . . . . . . . 4811 1 56 . 1 1 21 21 GLY HA2 H 1 3.64 0.01 . 2 . . . . . . . . 4811 1 57 . 1 1 21 21 GLY HA3 H 1 4.11 0.01 . 2 . . . . . . . . 4811 1 58 . 1 1 21 21 GLY N N 15 105.18 0.01 . 1 . . . . . . . . 4811 1 59 . 1 1 22 22 VAL H H 1 7.11 0.01 . 1 . . . . . . . . 4811 1 60 . 1 1 22 22 VAL HA H 1 3.73 0.01 . 1 . . . . . . . . 4811 1 61 . 1 1 22 22 VAL N N 15 122.79 0.01 . 1 . . . . . . . . 4811 1 62 . 1 1 23 23 SER H H 1 8.16 0.01 . 1 . . . . . . . . 4811 1 63 . 1 1 23 23 SER HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 64 . 1 1 23 23 SER N N 15 122.55 0.01 . 1 . . . . . . . . 4811 1 65 . 1 1 24 24 LEU H H 1 9.65 0.01 . 1 . . . . . . . . 4811 1 66 . 1 1 24 24 LEU N N 15 120.05 0.01 . 1 . . . . . . . . 4811 1 67 . 1 1 26 26 GLU H H 1 7.03 0.01 . 1 . . . . . . . . 4811 1 68 . 1 1 26 26 GLU HA H 1 3.77 0.01 . 1 . . . . . . . . 4811 1 69 . 1 1 26 26 GLU N N 15 112.73 0.01 . 1 . . . . . . . . 4811 1 70 . 1 1 27 27 TRP H H 1 8.22 0.01 . 1 . . . . . . . . 4811 1 71 . 1 1 27 27 TRP HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 72 . 1 1 27 27 TRP N N 15 123.46 0.01 . 1 . . . . . . . . 4811 1 73 . 1 1 28 28 VAL H H 1 8.91 0.01 . 1 . . . . . . . . 4811 1 74 . 1 1 28 28 VAL HA H 1 3.47 0.01 . 1 . . . . . . . . 4811 1 75 . 1 1 28 28 VAL N N 15 123.49 0.01 . 1 . . . . . . . . 4811 1 76 . 1 1 29 29 CYS H H 1 7.61 0.01 . 1 . . . . . . . . 4811 1 77 . 1 1 29 29 CYS N N 15 120.40 0.01 . 1 . . . . . . . . 4811 1 78 . 1 1 30 30 THR H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 79 . 1 1 30 30 THR N N 15 117.79 0.01 . 1 . . . . . . . . 4811 1 80 . 1 1 31 31 THR H H 1 8.81 0.01 . 1 . . . . . . . . 4811 1 81 . 1 1 31 31 THR N N 15 114.21 0.01 . 1 . . . . . . . . 4811 1 82 . 1 1 32 32 PHE H H 1 7.76 0.01 . 1 . . . . . . . . 4811 1 83 . 1 1 32 32 PHE N N 15 125.43 0.01 . 1 . . . . . . . . 4811 1 84 . 1 1 33 33 HIS H H 1 7.55 0.01 . 1 . . . . . . . . 4811 1 85 . 1 1 33 33 HIS HA H 1 4.07 0.01 . 1 . . . . . . . . 4811 1 86 . 1 1 33 33 HIS N N 15 116.79 0.01 . 1 . . . . . . . . 4811 1 87 . 1 1 34 34 THR H H 1 7.85 0.01 . 1 . . . . . . . . 4811 1 88 . 1 1 34 34 THR HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 89 . 1 1 34 34 THR N N 15 116.07 0.01 . 1 . . . . . . . . 4811 1 90 . 1 1 35 35 SER H H 1 8.24 0.01 . 1 . . . . . . . . 4811 1 91 . 1 1 35 35 SER HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 92 . 1 1 35 35 SER N N 15 111.10 0.01 . 1 . . . . . . . . 4811 1 93 . 1 1 36 36 GLY H H 1 7.99 0.01 . 1 . . . . . . . . 4811 1 94 . 1 1 36 36 GLY HA2 H 1 3.56 0.01 . 2 . . . . . . . . 4811 1 95 . 1 1 36 36 GLY HA3 H 1 3.17 0.01 . 2 . . . . . . . . 4811 1 96 . 1 1 36 36 GLY N N 15 116.43 0.01 . 1 . . . . . . . . 4811 1 97 . 1 1 37 37 TYR H H 1 7.02 0.01 . 1 . . . . . . . . 4811 1 98 . 1 1 37 37 TYR HA H 1 3.90 0.01 . 1 . . . . . . . . 4811 1 99 . 1 1 37 37 TYR N N 15 105.87 0.01 . 1 . . . . . . . . 4811 1 100 . 1 1 38 38 ASP H H 1 7.19 0.01 . 1 . . . . . . . . 4811 1 101 . 1 1 38 38 ASP HA H 1 4.84 0.01 . 1 . . . . . . . . 4811 1 102 . 1 1 38 38 ASP N N 15 118.64 0.01 . 1 . . . . . . . . 4811 1 103 . 1 1 39 39 THR H H 1 7.76 0.01 . 1 . . . . . . . . 4811 1 104 . 1 1 39 39 THR HA H 1 3.98 0.01 . 1 . . . . . . . . 4811 1 105 . 1 1 39 39 THR N N 15 115.27 0.01 . 1 . . . . . . . . 4811 1 106 . 1 1 40 40 GLU H H 1 8.26 0.01 . 1 . . . . . . . . 4811 1 107 . 1 1 40 40 GLU HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 108 . 1 1 40 40 GLU N N 15 115.68 0.01 . 1 . . . . . . . . 4811 1 109 . 1 1 41 41 ALA H H 1 6.88 0.01 . 1 . . . . . . . . 4811 1 110 . 1 1 41 41 ALA HA H 1 3.94 0.01 . 1 . . . . . . . . 4811 1 111 . 1 1 41 41 ALA N N 15 122.59 0.01 . 1 . . . . . . . . 4811 1 112 . 1 1 42 42 ILE H H 1 8.06 0.01 . 1 . . . . . . . . 4811 1 113 . 1 1 42 42 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 114 . 1 1 42 42 ILE N N 15 121.61 0.01 . 1 . . . . . . . . 4811 1 115 . 1 1 43 43 VAL H H 1 8.63 0.01 . 1 . . . . . . . . 4811 1 116 . 1 1 43 43 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 117 . 1 1 43 43 VAL N N 15 128.43 0.01 . 1 . . . . . . . . 4811 1 118 . 1 1 44 44 GLN H H 1 8.83 0.01 . 1 . . . . . . . . 4811 1 119 . 1 1 44 44 GLN HA H 1 4.76 0.01 . 1 . . . . . . . . 4811 1 120 . 1 1 44 44 GLN N N 15 127.27 0.01 . 1 . . . . . . . . 4811 1 121 . 1 1 45 45 ASN H H 1 8.83 0.01 . 1 . . . . . . . . 4811 1 122 . 1 1 45 45 ASN HA H 1 5.01 0.01 . 1 . . . . . . . . 4811 1 123 . 1 1 45 45 ASN N N 15 124.35 0.01 . 1 . . . . . . . . 4811 1 124 . 1 1 47 47 ASP H H 1 8.62 0.01 . 1 . . . . . . . . 4811 1 125 . 1 1 47 47 ASP N N 15 117.79 0.01 . 1 . . . . . . . . 4811 1 126 . 1 1 48 48 SER H H 1 7.82 0.01 . 1 . . . . . . . . 4811 1 127 . 1 1 48 48 SER HA H 1 4.89 0.01 . 1 . . . . . . . . 4811 1 128 . 1 1 48 48 SER N N 15 113.52 0.01 . 1 . . . . . . . . 4811 1 129 . 1 1 49 49 THR H H 1 8.58 0.01 . 1 . . . . . . . . 4811 1 130 . 1 1 49 49 THR HA H 1 5.01 0.01 . 1 . . . . . . . . 4811 1 131 . 1 1 49 49 THR N N 15 118.62 0.01 . 1 . . . . . . . . 4811 1 132 . 1 1 50 50 GLU H H 1 8.87 0.01 . 1 . . . . . . . . 4811 1 133 . 1 1 50 50 GLU HA H 1 4.63 0.01 . 1 . . . . . . . . 4811 1 134 . 1 1 50 50 GLU N N 15 124.83 0.01 . 1 . . . . . . . . 4811 1 135 . 1 1 51 51 TYR H H 1 8.42 0.01 . 1 . . . . . . . . 4811 1 136 . 1 1 51 51 TYR N N 15 117.62 0.01 . 1 . . . . . . . . 4811 1 137 . 1 1 52 52 GLY H H 1 9.56 0.01 . 1 . . . . . . . . 4811 1 138 . 1 1 52 52 GLY N N 15 110.81 0.01 . 1 . . . . . . . . 4811 1 139 . 1 1 53 53 LEU H H 1 10.44 0.01 . 1 . . . . . . . . 4811 1 140 . 1 1 53 53 LEU N N 15 123.65 0.01 . 1 . . . . . . . . 4811 1 141 . 1 1 54 54 PHE H H 1 9.56 0.01 . 1 . . . . . . . . 4811 1 142 . 1 1 54 54 PHE N N 15 110.81 0.01 . 1 . . . . . . . . 4811 1 143 . 1 1 55 55 GLN H H 1 8.07 0.01 . 1 . . . . . . . . 4811 1 144 . 1 1 55 55 GLN HA H 1 3.64 0.01 . 1 . . . . . . . . 4811 1 145 . 1 1 55 55 GLN N N 15 116.84 0.01 . 1 . . . . . . . . 4811 1 146 . 1 1 56 56 ILE H H 1 8.22 0.01 . 1 . . . . . . . . 4811 1 147 . 1 1 56 56 ILE HA H 1 3.64 0.01 . 1 . . . . . . . . 4811 1 148 . 1 1 56 56 ILE N N 15 125.03 0.01 . 1 . . . . . . . . 4811 1 149 . 1 1 57 57 ASN H H 1 7.47 0.01 . 1 . . . . . . . . 4811 1 150 . 1 1 57 57 ASN HA H 1 5.87 0.01 . 1 . . . . . . . . 4811 1 151 . 1 1 57 57 ASN N N 15 125.47 0.01 . 1 . . . . . . . . 4811 1 152 . 1 1 58 58 ASN H H 1 8.48 0.01 . 1 . . . . . . . . 4811 1 153 . 1 1 58 58 ASN HA H 1 5.35 0.01 . 1 . . . . . . . . 4811 1 154 . 1 1 58 58 ASN N N 15 118.42 0.01 . 1 . . . . . . . . 4811 1 155 . 1 1 59 59 LYS H H 1 8.84 0.01 . 1 . . . . . . . . 4811 1 156 . 1 1 59 59 LYS HA H 1 4.33 0.01 . 1 . . . . . . . . 4811 1 157 . 1 1 59 59 LYS N N 15 119.76 0.01 . 1 . . . . . . . . 4811 1 158 . 1 1 60 60 ILE H H 1 7.74 0.01 . 1 . . . . . . . . 4811 1 159 . 1 1 60 60 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 160 . 1 1 60 60 ILE N N 15 112.29 0.01 . 1 . . . . . . . . 4811 1 161 . 1 1 61 61 TRP H H 1 6.53 0.01 . 1 . . . . . . . . 4811 1 162 . 1 1 61 61 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 163 . 1 1 61 61 TRP N N 15 118.30 0.01 . 1 . . . . . . . . 4811 1 164 . 1 1 62 62 CYS H H 1 8.18 0.01 . 1 . . . . . . . . 4811 1 165 . 1 1 62 62 CYS HA H 1 5.87 0.01 . 1 . . . . . . . . 4811 1 166 . 1 1 62 62 CYS N N 15 112.81 0.01 . 1 . . . . . . . . 4811 1 167 . 1 1 63 63 LYS H H 1 8.29 0.01 . 1 . . . . . . . . 4811 1 168 . 1 1 63 63 LYS HA H 1 4.97 0.01 . 1 . . . . . . . . 4811 1 169 . 1 1 63 63 LYS N N 15 122.78 0.01 . 1 . . . . . . . . 4811 1 170 . 1 1 64 64 ASN H H 1 8.67 0.01 . 1 . . . . . . . . 4811 1 171 . 1 1 64 64 ASN N N 15 128.31 0.01 . 1 . . . . . . . . 4811 1 172 . 1 1 65 65 ASP H H 1 8.21 0.01 . 1 . . . . . . . . 4811 1 173 . 1 1 65 65 ASP HA H 1 4.37 0.01 . 1 . . . . . . . . 4811 1 174 . 1 1 65 65 ASP N N 15 114.65 0.01 . 1 . . . . . . . . 4811 1 175 . 1 1 66 66 GLN H H 1 7.98 0.01 . 1 . . . . . . . . 4811 1 176 . 1 1 66 66 GLN HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 177 . 1 1 66 66 GLN N N 15 119.03 0.01 . 1 . . . . . . . . 4811 1 178 . 1 1 67 67 ASP H H 1 7.88 0.01 . 1 . . . . . . . . 4811 1 179 . 1 1 67 67 ASP HA H 1 5.36 0.01 . 1 . . . . . . . . 4811 1 180 . 1 1 67 67 ASP N N 15 113.63 0.01 . 1 . . . . . . . . 4811 1 181 . 1 1 69 69 HIS H H 1 7.72 0.01 . 1 . . . . . . . . 4811 1 182 . 1 1 69 69 HIS HA H 1 3.34 0.01 . 1 . . . . . . . . 4811 1 183 . 1 1 69 69 HIS N N 15 115.95 0.01 . 1 . . . . . . . . 4811 1 184 . 1 1 70 70 SER H H 1 6.99 0.01 . 1 . . . . . . . . 4811 1 185 . 1 1 70 70 SER HA H 1 4.37 0.01 . 1 . . . . . . . . 4811 1 186 . 1 1 70 70 SER N N 15 113.09 0.01 . 1 . . . . . . . . 4811 1 187 . 1 1 71 71 SER H H 1 8.15 0.01 . 1 . . . . . . . . 4811 1 188 . 1 1 71 71 SER N N 15 122.07 0.01 . 1 . . . . . . . . 4811 1 189 . 1 1 72 72 ASN H H 1 8.02 0.01 . 1 . . . . . . . . 4811 1 190 . 1 1 72 72 ASN HA H 1 3.60 0.01 . 1 . . . . . . . . 4811 1 191 . 1 1 72 72 ASN N N 15 116.96 0.01 . 1 . . . . . . . . 4811 1 192 . 1 1 73 73 ILE H H 1 8.85 0.01 . 1 . . . . . . . . 4811 1 193 . 1 1 73 73 ILE HA H 1 3.60 0.01 . 1 . . . . . . . . 4811 1 194 . 1 1 73 73 ILE N N 15 120.38 0.01 . 1 . . . . . . . . 4811 1 195 . 1 1 74 74 CYS H H 1 9.62 0.01 . 1 . . . . . . . . 4811 1 196 . 1 1 74 74 CYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 197 . 1 1 74 74 CYS N N 15 113.38 0.01 . 1 . . . . . . . . 4811 1 198 . 1 1 75 75 ASN H H 1 8.08 0.01 . 1 . . . . . . . . 4811 1 199 . 1 1 75 75 ASN HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 200 . 1 1 75 75 ASN N N 15 121.12 0.01 . 1 . . . . . . . . 4811 1 201 . 1 1 76 76 ILE H H 1 9.32 0.01 . 1 . . . . . . . . 4811 1 202 . 1 1 76 76 ILE HA H 1 4.33 0.01 . 1 . . . . . . . . 4811 1 203 . 1 1 76 76 ILE N N 15 120.78 0.01 . 1 . . . . . . . . 4811 1 204 . 1 1 77 77 SER H H 1 7.86 0.01 . 1 . . . . . . . . 4811 1 205 . 1 1 77 77 SER HA H 1 4.97 0.01 . 1 . . . . . . . . 4811 1 206 . 1 1 77 77 SER N N 15 120.55 0.01 . 1 . . . . . . . . 4811 1 207 . 1 1 78 78 CYS H H 1 8.58 0.01 . 1 . . . . . . . . 4811 1 208 . 1 1 78 78 CYS HA H 1 4.97 0.01 . 1 . . . . . . . . 4811 1 209 . 1 1 78 78 CYS N N 15 124.74 0.01 . 1 . . . . . . . . 4811 1 210 . 1 1 79 79 ASP H H 1 8.13 0.01 . 1 . . . . . . . . 4811 1 211 . 1 1 79 79 ASP HA H 1 3.99 0.01 . 1 . . . . . . . . 4811 1 212 . 1 1 79 79 ASP N N 15 113.83 0.01 . 1 . . . . . . . . 4811 1 213 . 1 1 80 80 LYS H H 1 7.75 0.01 . 1 . . . . . . . . 4811 1 214 . 1 1 80 80 LYS HA H 1 3.99 0.01 . 1 . . . . . . . . 4811 1 215 . 1 1 80 80 LYS N N 15 121.38 0.01 . 1 . . . . . . . . 4811 1 216 . 1 1 81 81 PHE H H 1 7.56 0.01 . 1 . . . . . . . . 4811 1 217 . 1 1 81 81 PHE HA H 1 5.31 0.01 . 1 . . . . . . . . 4811 1 218 . 1 1 81 81 PHE N N 15 116.34 0.01 . 1 . . . . . . . . 4811 1 219 . 1 1 82 82 LYS H H 1 7.20 0.01 . 1 . . . . . . . . 4811 1 220 . 1 1 82 82 LYS N N 15 114.50 0.01 . 1 . . . . . . . . 4811 1 221 . 1 1 83 83 ASP H H 1 7.81 0.01 . 1 . . . . . . . . 4811 1 222 . 1 1 83 83 ASP HA H 1 4.80 0.01 . 1 . . . . . . . . 4811 1 223 . 1 1 83 83 ASP N N 15 120.48 0.01 . 1 . . . . . . . . 4811 1 224 . 1 1 84 84 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 225 . 1 1 84 84 ASP HA H 1 4.41 0.01 . 1 . . . . . . . . 4811 1 226 . 1 1 84 84 ASP N N 15 116.46 0.01 . 1 . . . . . . . . 4811 1 227 . 1 1 85 85 ASP H H 1 8.12 0.01 . 1 . . . . . . . . 4811 1 228 . 1 1 85 85 ASP HA H 1 4.89 0.01 . 1 . . . . . . . . 4811 1 229 . 1 1 85 85 ASP N N 15 118.95 0.01 . 1 . . . . . . . . 4811 1 230 . 1 1 86 86 LEU H H 1 8.70 0.01 . 1 . . . . . . . . 4811 1 231 . 1 1 86 86 LEU N N 15 124.79 0.01 . 1 . . . . . . . . 4811 1 232 . 1 1 87 87 THR H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 233 . 1 1 87 87 THR HA H 1 3.69 0.01 . 1 . . . . . . . . 4811 1 234 . 1 1 87 87 THR N N 15 115.41 0.01 . 1 . . . . . . . . 4811 1 235 . 1 1 89 89 ASP H H 1 9.44 0.01 . 1 . . . . . . . . 4811 1 236 . 1 1 89 89 ASP HA H 1 3.81 0.01 . 1 . . . . . . . . 4811 1 237 . 1 1 89 89 ASP N N 15 119.67 0.01 . 1 . . . . . . . . 4811 1 238 . 1 1 90 90 ILE H H 1 8.49 0.01 . 1 . . . . . . . . 4811 1 239 . 1 1 90 90 ILE HA H 1 2.79 0.01 . 1 . . . . . . . . 4811 1 240 . 1 1 90 90 ILE N N 15 116.84 0.01 . 1 . . . . . . . . 4811 1 241 . 1 1 91 91 VAL H H 1 7.65 0.01 . 1 . . . . . . . . 4811 1 242 . 1 1 91 91 VAL HA H 1 3.34 0.01 . 1 . . . . . . . . 4811 1 243 . 1 1 91 91 VAL N N 15 118.65 0.01 . 1 . . . . . . . . 4811 1 244 . 1 1 92 92 CYS H H 1 7.66 0.01 . 1 . . . . . . . . 4811 1 245 . 1 1 92 92 CYS N N 15 117.20 0.01 . 1 . . . . . . . . 4811 1 246 . 1 1 93 93 VAL H H 1 8.96 0.01 . 1 . . . . . . . . 4811 1 247 . 1 1 93 93 VAL HA H 1 3.04 0.01 . 1 . . . . . . . . 4811 1 248 . 1 1 93 93 VAL N N 15 121.78 0.01 . 1 . . . . . . . . 4811 1 249 . 1 1 94 94 LYS H H 1 7.75 0.01 . 1 . . . . . . . . 4811 1 250 . 1 1 94 94 LYS HA H 1 3.47 0.01 . 1 . . . . . . . . 4811 1 251 . 1 1 94 94 LYS N N 15 117.17 0.01 . 1 . . . . . . . . 4811 1 252 . 1 1 95 95 LYS H H 1 7.05 0.01 . 1 . . . . . . . . 4811 1 253 . 1 1 95 95 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 254 . 1 1 95 95 LYS N N 15 117.59 0.01 . 1 . . . . . . . . 4811 1 255 . 1 1 96 96 ILE H H 1 8.15 0.01 . 1 . . . . . . . . 4811 1 256 . 1 1 96 96 ILE HA H 1 3.04 0.01 . 1 . . . . . . . . 4811 1 257 . 1 1 96 96 ILE N N 15 121.79 0.01 . 1 . . . . . . . . 4811 1 258 . 1 1 97 97 LEU H H 1 9.17 0.01 . 1 . . . . . . . . 4811 1 259 . 1 1 97 97 LEU HA H 1 3.77 0.01 . 1 . . . . . . . . 4811 1 260 . 1 1 97 97 LEU N N 15 121.48 0.01 . 1 . . . . . . . . 4811 1 261 . 1 1 98 98 ASP H H 1 8.47 0.01 . 1 . . . . . . . . 4811 1 262 . 1 1 98 98 ASP HA H 1 4.41 0.01 . 1 . . . . . . . . 4811 1 263 . 1 1 98 98 ASP N N 15 118.24 0.01 . 1 . . . . . . . . 4811 1 264 . 1 1 99 99 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 4811 1 265 . 1 1 99 99 LYS HA H 1 4.50 0.01 . 1 . . . . . . . . 4811 1 266 . 1 1 99 99 LYS N N 15 118.31 0.01 . 1 . . . . . . . . 4811 1 267 . 1 1 100 100 VAL H H 1 8.94 0.01 . 1 . . . . . . . . 4811 1 268 . 1 1 100 100 VAL HA H 1 4.50 0.01 . 1 . . . . . . . . 4811 1 269 . 1 1 100 100 VAL N N 15 114.45 0.01 . 1 . . . . . . . . 4811 1 270 . 1 1 101 101 GLY H H 1 8.24 0.01 . 1 . . . . . . . . 4811 1 271 . 1 1 101 101 GLY HA2 H 1 4.67 0.01 . 2 . . . . . . . . 4811 1 272 . 1 1 101 101 GLY HA3 H 1 4.24 0.01 . 2 . . . . . . . . 4811 1 273 . 1 1 101 101 GLY N N 15 110.28 0.01 . 1 . . . . . . . . 4811 1 274 . 1 1 102 102 ILE H H 1 8.33 0.01 . 1 . . . . . . . . 4811 1 275 . 1 1 102 102 ILE HA H 1 4.37 0.01 . 1 . . . . . . . . 4811 1 276 . 1 1 102 102 ILE N N 15 117.37 0.01 . 1 . . . . . . . . 4811 1 277 . 1 1 103 103 ASN H H 1 8.28 0.01 . 1 . . . . . . . . 4811 1 278 . 1 1 103 103 ASN HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 279 . 1 1 103 103 ASN N N 15 116.20 0.01 . 1 . . . . . . . . 4811 1 280 . 1 1 104 104 TYR H H 1 7.53 0.01 . 1 . . . . . . . . 4811 1 281 . 1 1 104 104 TYR HA H 1 3.81 0.01 . 1 . . . . . . . . 4811 1 282 . 1 1 104 104 TYR N N 15 120.16 0.01 . 1 . . . . . . . . 4811 1 283 . 1 1 105 105 TRP H H 1 8.27 0.01 . 1 . . . . . . . . 4811 1 284 . 1 1 105 105 TRP HA H 1 4.33 0.01 . 1 . . . . . . . . 4811 1 285 . 1 1 105 105 TRP N N 15 117.56 0.01 . 1 . . . . . . . . 4811 1 286 . 1 1 107 107 ALA H H 1 8.67 0.01 . 1 . . . . . . . . 4811 1 287 . 1 1 107 107 ALA HA H 1 4.03 0.01 . 1 . . . . . . . . 4811 1 288 . 1 1 107 107 ALA N N 15 115.88 0.01 . 1 . . . . . . . . 4811 1 289 . 1 1 108 108 HIS H H 1 7.77 0.01 . 1 . . . . . . . . 4811 1 290 . 1 1 108 108 HIS HA H 1 4.03 0.01 . 1 . . . . . . . . 4811 1 291 . 1 1 108 108 HIS N N 15 115.87 0.01 . 1 . . . . . . . . 4811 1 292 . 1 1 109 109 LYS H H 1 8.56 0.01 . 1 . . . . . . . . 4811 1 293 . 1 1 109 109 LYS N N 15 118.49 0.01 . 1 . . . . . . . . 4811 1 294 . 1 1 111 111 LEU H H 1 7.82 0.01 . 1 . . . . . . . . 4811 1 295 . 1 1 111 111 LEU HA H 1 4.59 0.01 . 1 . . . . . . . . 4811 1 296 . 1 1 111 111 LEU N N 15 113.93 0.01 . 1 . . . . . . . . 4811 1 297 . 1 1 112 112 CYS H H 1 7.42 0.01 . 1 . . . . . . . . 4811 1 298 . 1 1 112 112 CYS HA H 1 5.10 0.01 . 1 . . . . . . . . 4811 1 299 . 1 1 112 112 CYS N N 15 117.05 0.01 . 1 . . . . . . . . 4811 1 300 . 1 1 113 113 SER H H 1 8.11 0.01 . 1 . . . . . . . . 4811 1 301 . 1 1 113 113 SER HA H 1 4.46 0.01 . 1 . . . . . . . . 4811 1 302 . 1 1 113 113 SER N N 15 111.05 0.01 . 1 . . . . . . . . 4811 1 303 . 1 1 114 114 GLU H H 1 7.77 0.01 . 1 . . . . . . . . 4811 1 304 . 1 1 114 114 GLU HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 305 . 1 1 114 114 GLU N N 15 118.49 0.01 . 1 . . . . . . . . 4811 1 306 . 1 1 115 115 LYS H H 1 8.82 0.01 . 1 . . . . . . . . 4811 1 307 . 1 1 115 115 LYS HA H 1 4.11 0.01 . 1 . . . . . . . . 4811 1 308 . 1 1 115 115 LYS N N 15 118.60 0.01 . 1 . . . . . . . . 4811 1 309 . 1 1 116 116 LEU H H 1 8.56 0.01 . 1 . . . . . . . . 4811 1 310 . 1 1 116 116 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 311 . 1 1 116 116 LEU N N 15 119.63 0.01 . 1 . . . . . . . . 4811 1 312 . 1 1 117 117 ASP H H 1 8.40 0.01 . 1 . . . . . . . . 4811 1 313 . 1 1 117 117 ASP HA H 1 4.20 0.01 . 1 . . . . . . . . 4811 1 314 . 1 1 117 117 ASP N N 15 117.79 0.01 . 1 . . . . . . . . 4811 1 315 . 1 1 118 118 GLN H H 1 8.11 0.01 . 1 . . . . . . . . 4811 1 316 . 1 1 118 118 GLN HA H 1 4.03 0.01 . 1 . . . . . . . . 4811 1 317 . 1 1 118 118 GLN N N 15 115.96 0.01 . 1 . . . . . . . . 4811 1 318 . 1 1 119 119 TRP H H 1 7.86 0.01 . 1 . . . . . . . . 4811 1 319 . 1 1 119 119 TRP HA H 1 4.54 0.01 . 1 . . . . . . . . 4811 1 320 . 1 1 119 119 TRP N N 15 121.53 0.01 . 1 . . . . . . . . 4811 1 321 . 1 1 120 120 LEU H H 1 6.97 0.01 . 1 . . . . . . . . 4811 1 322 . 1 1 120 120 LEU HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 323 . 1 1 120 120 LEU N N 15 115.22 0.01 . 1 . . . . . . . . 4811 1 324 . 1 1 121 121 CYS H H 1 7.08 0.01 . 1 . . . . . . . . 4811 1 325 . 1 1 121 121 CYS HA H 1 4.24 0.01 . 1 . . . . . . . . 4811 1 326 . 1 1 121 121 CYS N N 15 118.75 0.01 . 1 . . . . . . . . 4811 1 327 . 1 1 123 123 LYS H H 1 8.12 0.01 . 1 . . . . . . . . 4811 1 328 . 1 1 123 123 LYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4811 1 329 . 1 1 123 123 LYS N N 15 121.59 0.01 . 1 . . . . . . . . 4811 1 330 . 1 1 124 124 LEU H H 1 7.86 0.01 . 1 . . . . . . . . 4811 1 331 . 1 1 124 124 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 4811 1 332 . 1 1 124 124 LEU N N 15 129.73 0.01 . 1 . . . . . . . . 4811 1 stop_ save_