data_5206 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5206 _Entry.Title ; Backbone and sidechain 1H, 13C, and 15N Chemical Shift Assignments for Human S100B in Calcium-bound Form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-12 _Entry.Accession_date 2001-11-12 _Entry.Last_release_date . _Entry.Original_release_date . _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 Steven Smith . P. . 5206 2 Gary Shaw . S. . 5206 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5206 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 523 5206 '13C chemical shifts' 332 5206 '15N chemical shifts' 93 5206 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 . . 2002-05-24 . update author 'addition of related BMRB entry loop.' 5206 2 . . 2001-11-14 . original author 'original release.' 5206 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5377 'human S100B in complex with TRTK-12 peptide.' 5206 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5206 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9519411 _Citation.Full_citation . _Citation.Title ; A novel calcium-sensitive switch revealed by the structure of human S100B in the calcium-bound form ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 2 _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 211 _Citation.Page_last 222 _Citation.Year 1998 _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 Steven Smith . P. . 5206 1 2 Gary Shaw . S. . 5206 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calcium-binding protein' 5206 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_S100B _Assembly.Sf_category assembly _Assembly.Sf_framecode system_S100B _Assembly.Entry_ID 5206 _Assembly.ID 1 _Assembly.Name 'S100B dimer' _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 free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5206 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 'S100B subunit 1' 1 $S100B . . . native . . 1 . . 5206 1 2 'S100B subunit 2' 1 $S100B . . . native . . 1 . . 5206 1 3 'CALCIUM (II) ION 1' 2 $CA . . . native . . . . . 5206 1 4 'CALCIUM (II) ION 2' 2 $CA . . . native . . . . . 5206 1 5 'CALCIUM (II) ION 3' 2 $CA . . . native . . . . . 5206 1 6 'CALCIUM (II) ION 4' 2 $CA . . . native . . . . . 5206 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 coordination single . 1 . 1 SER 19 19 OG . 3 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 2 coordination single . 1 . 1 GLU 22 22 OE2 . 3 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 3 coordination single . 1 . 1 ASP 24 24 OD2 . 3 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 4 coordination single . 1 . 1 LYS 27 27 NZ . 3 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 5 coordination single . 1 . 1 LYS 29 29 NZ . 3 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 6 coordination single . 1 . 1 GLU 32 32 OE2 . 3 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 7 coordination single . 1 . 1 ASP 62 62 OD2 . 4 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 8 coordination single . 1 . 1 ASP 64 64 OD2 . 4 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 9 coordination single . 1 . 1 ASP 66 66 OD2 . 4 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 10 coordination single . 1 . 1 GLU 68 68 OE2 . 4 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 11 coordination single . 1 . 1 ASP 70 70 OD2 . 4 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 12 coordination single . 1 . 1 GLU 73 73 OE2 . 4 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 13 coordination single . 2 . 1 SER 19 19 OG . 5 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 14 coordination single . 2 . 1 GLU 22 22 OE2 . 5 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 15 coordination single . 2 . 1 ASP 24 24 OD2 . 5 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 16 coordination single . 2 . 1 LYS 27 27 NZ . 5 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 17 coordination single . 2 . 1 LYS 29 29 NZ . 5 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 18 coordination single . 2 . 1 GLU 32 32 OE2 . 5 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 19 coordination single . 2 . 1 ASP 62 62 OD2 . 6 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 20 coordination single . 2 . 1 ASP 64 64 OD2 . 6 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 21 coordination single . 2 . 1 ASP 66 66 OD2 . 6 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 22 coordination single . 2 . 1 GLU 68 68 OE2 . 6 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 23 coordination single . 2 . 1 ASP 70 70 OD2 . 6 . 2 CA 1 1 CA . . . . . . . . . . 5206 1 24 coordination single . 2 . 1 GLU 73 73 OE2 . 6 . 2 CA 1 1 CA . . . . . . . . . . 5206 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 1UWO . . . . . . 5206 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'S100B dimer' system 5206 1 S100B abbreviation 5206 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'calcium modulatory protein' 5206 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100B _Entity.Sf_category entity _Entity.Sf_framecode S100B _Entity.Entry_ID 5206 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100B _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 ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDNDGDGECDFQEFMAFVAM VTTACHEFFEHE ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 . . SWISS-PROT P50114 . 'Protein S100-B (S100 calcium-binding protein B) (S-100 protein subunit beta) (S-100 protein beta chain)' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . SWISS-PROT Q6YNR6 . 'Protein S100-B (S100 calcium-binding protein B) (S-100 protein subunit beta) (S-100 protein beta chain)' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . REF XP_001097929 . 'PREDICTED: S100 calcium binding protein, beta (neural) isoform 2 [Macaca mulatta]' . . . . . 100.00 92 98.91 100.00 8.30e-45 . . . . 5206 1 . . SWISS-PROT P04271 . 'Protein S100-B (S100 calcium-binding protein B) (S-100 protein subunit beta) (S-100 protein beta chain)' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . REF NP_033141 . 'S100 protein, beta polypeptide, neural [Mus musculus]' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . REF XP_001097830 . 'PREDICTED: S100 calcium binding protein, beta (neural) isoform 1 [Macaca mulatta]' . . . . . 100.00 92 98.91 100.00 8.30e-45 . . . . 5206 1 . . REF NP_001076199 . 'S100 calcium-binding protein, beta [Oryctolagus cuniculus]' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . REF NP_006263 . 'S100 calcium-binding protein, beta [Homo sapiens]' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . GenBank AAL12231 . 'S-100 calcium-binding protein beta subunit [Oryctolagus cuniculus]' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . PRF 2003367B . 'S-100 protein:SUBUNIT=beta' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . GenBank AAH01766 . 'S100 calcium binding protein B [Homo sapiens]' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . GenBank AAH61178 . 'S100 protein, beta polypeptide, neural [Mus musculus]' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . GenBank AAA03075 . 'S100 beta protein' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . GenBank AAA60367 . 'S100 protein beta subunit' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . DBJ BAE88979 . 'unnamed protein product [Macaca fascicularis]' . . . . . 100.00 92 98.91 100.00 8.30e-45 . . . . 5206 1 . . EMBL CAG46920 . 'S100B [Homo sapiens]' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . DBJ BAE22413 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . DBJ BAE36647 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . PDB 2PRU . 'Nmr Structure Of Human Apos100b At 10c' . . . . . 98.91 91 100.00 100.00 9.72e-45 . . . . 5206 1 . . DBJ BAE22214 . 'unnamed protein product [Mus musculus]' . . . . . 100.00 92 98.91 98.91 1.54e-44 . . . . 5206 1 . . PDB 1UWO . 'Calcium Form Of Human S100b, Nmr, 20 Structures' . . . . . 98.91 91 100.00 100.00 9.72e-45 . . . . 5206 1 . . PDB 2H61 . 'X-Ray Structure Of Human Ca2+-Loaded S100b' . . . . . 100.00 92 100.00 100.00 2.33e-45 . . . . 5206 1 . . BMRB 5377 . S100B . . . . . 98.91 91 100.00 100.00 9.72e-45 . . . . 5206 1 . . PDB 1MQ1 . 'Ca2+-S100b-Trtk-12 Complex' . . . . . 98.91 91 100.00 100.00 9.72e-45 . . . . 5206 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID S100B common 5206 1 S100B abbreviation 5206 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 . MET . 5206 1 2 . SER . 5206 1 3 . GLU . 5206 1 4 . LEU . 5206 1 5 . GLU . 5206 1 6 . LYS . 5206 1 7 . ALA . 5206 1 8 . MET . 5206 1 9 . VAL . 5206 1 10 . ALA . 5206 1 11 . LEU . 5206 1 12 . ILE . 5206 1 13 . ASP . 5206 1 14 . VAL . 5206 1 15 . PHE . 5206 1 16 . HIS . 5206 1 17 . GLN . 5206 1 18 . TYR . 5206 1 19 . SER . 5206 1 20 . GLY . 5206 1 21 . ARG . 5206 1 22 . GLU . 5206 1 23 . GLY . 5206 1 24 . ASP . 5206 1 25 . LYS . 5206 1 26 . HIS . 5206 1 27 . LYS . 5206 1 28 . LEU . 5206 1 29 . LYS . 5206 1 30 . LYS . 5206 1 31 . SER . 5206 1 32 . GLU . 5206 1 33 . LEU . 5206 1 34 . LYS . 5206 1 35 . GLU . 5206 1 36 . LEU . 5206 1 37 . ILE . 5206 1 38 . ASN . 5206 1 39 . ASN . 5206 1 40 . GLU . 5206 1 41 . LEU . 5206 1 42 . SER . 5206 1 43 . HIS . 5206 1 44 . PHE . 5206 1 45 . LEU . 5206 1 46 . GLU . 5206 1 47 . GLU . 5206 1 48 . ILE . 5206 1 49 . LYS . 5206 1 50 . GLU . 5206 1 51 . GLN . 5206 1 52 . GLU . 5206 1 53 . VAL . 5206 1 54 . VAL . 5206 1 55 . ASP . 5206 1 56 . LYS . 5206 1 57 . VAL . 5206 1 58 . MET . 5206 1 59 . GLU . 5206 1 60 . THR . 5206 1 61 . LEU . 5206 1 62 . ASP . 5206 1 63 . ASN . 5206 1 64 . ASP . 5206 1 65 . GLY . 5206 1 66 . ASP . 5206 1 67 . GLY . 5206 1 68 . GLU . 5206 1 69 . CYS . 5206 1 70 . ASP . 5206 1 71 . PHE . 5206 1 72 . GLN . 5206 1 73 . GLU . 5206 1 74 . PHE . 5206 1 75 . MET . 5206 1 76 . ALA . 5206 1 77 . PHE . 5206 1 78 . VAL . 5206 1 79 . ALA . 5206 1 80 . MET . 5206 1 81 . VAL . 5206 1 82 . THR . 5206 1 83 . THR . 5206 1 84 . ALA . 5206 1 85 . CYS . 5206 1 86 . HIS . 5206 1 87 . GLU . 5206 1 88 . PHE . 5206 1 89 . PHE . 5206 1 90 . GLU . 5206 1 91 . HIS . 5206 1 92 . GLU . 5206 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 5206 1 . SER 2 2 5206 1 . GLU 3 3 5206 1 . LEU 4 4 5206 1 . GLU 5 5 5206 1 . LYS 6 6 5206 1 . ALA 7 7 5206 1 . MET 8 8 5206 1 . VAL 9 9 5206 1 . ALA 10 10 5206 1 . LEU 11 11 5206 1 . ILE 12 12 5206 1 . ASP 13 13 5206 1 . VAL 14 14 5206 1 . PHE 15 15 5206 1 . HIS 16 16 5206 1 . GLN 17 17 5206 1 . TYR 18 18 5206 1 . SER 19 19 5206 1 . GLY 20 20 5206 1 . ARG 21 21 5206 1 . GLU 22 22 5206 1 . GLY 23 23 5206 1 . ASP 24 24 5206 1 . LYS 25 25 5206 1 . HIS 26 26 5206 1 . LYS 27 27 5206 1 . LEU 28 28 5206 1 . LYS 29 29 5206 1 . LYS 30 30 5206 1 . SER 31 31 5206 1 . GLU 32 32 5206 1 . LEU 33 33 5206 1 . LYS 34 34 5206 1 . GLU 35 35 5206 1 . LEU 36 36 5206 1 . ILE 37 37 5206 1 . ASN 38 38 5206 1 . ASN 39 39 5206 1 . GLU 40 40 5206 1 . LEU 41 41 5206 1 . SER 42 42 5206 1 . HIS 43 43 5206 1 . PHE 44 44 5206 1 . LEU 45 45 5206 1 . GLU 46 46 5206 1 . GLU 47 47 5206 1 . ILE 48 48 5206 1 . LYS 49 49 5206 1 . GLU 50 50 5206 1 . GLN 51 51 5206 1 . GLU 52 52 5206 1 . VAL 53 53 5206 1 . VAL 54 54 5206 1 . ASP 55 55 5206 1 . LYS 56 56 5206 1 . VAL 57 57 5206 1 . MET 58 58 5206 1 . GLU 59 59 5206 1 . THR 60 60 5206 1 . LEU 61 61 5206 1 . ASP 62 62 5206 1 . ASN 63 63 5206 1 . ASP 64 64 5206 1 . GLY 65 65 5206 1 . ASP 66 66 5206 1 . GLY 67 67 5206 1 . GLU 68 68 5206 1 . CYS 69 69 5206 1 . ASP 70 70 5206 1 . PHE 71 71 5206 1 . GLN 72 72 5206 1 . GLU 73 73 5206 1 . PHE 74 74 5206 1 . MET 75 75 5206 1 . ALA 76 76 5206 1 . PHE 77 77 5206 1 . VAL 78 78 5206 1 . ALA 79 79 5206 1 . MET 80 80 5206 1 . VAL 81 81 5206 1 . THR 82 82 5206 1 . THR 83 83 5206 1 . ALA 84 84 5206 1 . CYS 85 85 5206 1 . HIS 86 86 5206 1 . GLU 87 87 5206 1 . PHE 88 88 5206 1 . PHE 89 89 5206 1 . GLU 90 90 5206 1 . HIS 91 91 5206 1 . GLU 92 92 5206 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5206 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . CA . 5206 2 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 5206 _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 $S100B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . SPS1 . . . . . . 5206 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 5206 _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 $S100B . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5206 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5206 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 13:55:41 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 5206 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5206 CA [Ca++] SMILES CACTVS 3.341 5206 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5206 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5206 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5206 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5206 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5206 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5206 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5206 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5206 _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 S100B '[U-95% 13C; U-90% 15N]' . . 1 $S100B . . . 2.0 2.5 mM . . . . 5206 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5206 _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 7.05 0.02 n/a 5206 1 temperature 308 0.5 K 5206 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5206 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5206 1 stop_ save_ save_NMRPipp _Software.Sf_category software _Software.Sf_framecode NMRPipp _Software.Entry_ID 5206 _Software.ID 2 _Software.Name NMRPipp _Software.Version NMRPipp _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak assignments' 5206 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5206 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5206 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian UNITY . 500 . . . 5206 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 5206 _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 HNCACB . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 2 CBCACONH . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 3 HNCO . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 4 HNHA . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 5 '1H-15N NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 6 '1H-15N HSQC' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 7 '1H-13C HSQC' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 8 '1H-13C NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 9 HCCH-TOCSY . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5206 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '1H-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5206 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5206 _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 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5206 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5206 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5206 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5206 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $Sample_1 . 5206 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 1 1 MET HB2 H 1 2.20 0.02 . 1 . . . . . . . . 5206 1 2 . 1 1 1 1 MET HB3 H 1 1.94 0.02 . 1 . . . . . . . . 5206 1 3 . 1 1 1 1 MET HG2 H 1 2.58 0.02 . 1 . . . . . . . . 5206 1 4 . 1 1 1 1 MET HG3 H 1 2.35 0.02 . 1 . . . . . . . . 5206 1 5 . 1 1 1 1 MET C C 13 175.85 0.05 . 1 . . . . . . . . 5206 1 6 . 1 1 1 1 MET CA C 13 55.07 0.05 . 1 . . . . . . . . 5206 1 7 . 1 1 1 1 MET CB C 13 35.68 0.05 . 1 . . . . . . . . 5206 1 8 . 1 1 1 1 MET CG C 13 32.20 0.05 . 1 . . . . . . . . 5206 1 9 . 1 1 2 2 SER H H 1 9.86 0.02 . 1 . . . . . . . . 5206 1 10 . 1 1 2 2 SER HA H 1 4.75 0.02 . 1 . . . . . . . . 5206 1 11 . 1 1 2 2 SER HB2 H 1 5.03 0.02 . 1 . . . . . . . . 5206 1 12 . 1 1 2 2 SER HB3 H 1 4.25 0.02 . 1 . . . . . . . . 5206 1 13 . 1 1 2 2 SER C C 13 174.46 0.05 . 1 . . . . . . . . 5206 1 14 . 1 1 2 2 SER CA C 13 57.51 0.05 . 1 . . . . . . . . 5206 1 15 . 1 1 2 2 SER CB C 13 65.19 0.05 . 1 . . . . . . . . 5206 1 16 . 1 1 2 2 SER N N 15 121.81 0.05 . 1 . . . . . . . . 5206 1 17 . 1 1 3 3 GLU H H 1 9.36 0.02 . 1 . . . . . . . . 5206 1 18 . 1 1 3 3 GLU HA H 1 4.17 0.02 . 1 . . . . . . . . 5206 1 19 . 1 1 3 3 GLU HB2 H 1 2.21 0.02 . 1 . . . . . . . . 5206 1 20 . 1 1 3 3 GLU HG2 H 1 2.53 0.02 . 1 . . . . . . . . 5206 1 21 . 1 1 3 3 GLU C C 13 177.71 0.05 . 1 . . . . . . . . 5206 1 22 . 1 1 3 3 GLU CA C 13 59.54 0.05 . 1 . . . . . . . . 5206 1 23 . 1 1 3 3 GLU CB C 13 29.45 0.05 . 1 . . . . . . . . 5206 1 24 . 1 1 3 3 GLU CG C 13 36.40 0.05 . 1 . . . . . . . . 5206 1 25 . 1 1 3 3 GLU N N 15 119.99 0.05 . 1 . . . . . . . . 5206 1 26 . 1 1 4 4 LEU H H 1 8.53 0.02 . 1 . . . . . . . . 5206 1 27 . 1 1 4 4 LEU HB2 H 1 2.17 0.02 . 1 . . . . . . . . 5206 1 28 . 1 1 4 4 LEU HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5206 1 29 . 1 1 4 4 LEU HD11 H 1 1.18 0.02 . 1 . . . . . . . . 5206 1 30 . 1 1 4 4 LEU HD12 H 1 1.18 0.02 . 1 . . . . . . . . 5206 1 31 . 1 1 4 4 LEU HD13 H 1 1.18 0.02 . 1 . . . . . . . . 5206 1 32 . 1 1 4 4 LEU HD21 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 33 . 1 1 4 4 LEU HD22 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 34 . 1 1 4 4 LEU HD23 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 35 . 1 1 4 4 LEU C C 13 177.68 0.05 . 1 . . . . . . . . 5206 1 36 . 1 1 4 4 LEU CA C 13 57.97 0.05 . 1 . . . . . . . . 5206 1 37 . 1 1 4 4 LEU CB C 13 42.29 0.05 . 1 . . . . . . . . 5206 1 38 . 1 1 4 4 LEU CD1 C 13 24.40 0.05 . 1 . . . . . . . . 5206 1 39 . 1 1 4 4 LEU CD2 C 13 26.40 0.05 . 1 . . . . . . . . 5206 1 40 . 1 1 4 4 LEU N N 15 119.91 0.05 . 1 . . . . . . . . 5206 1 41 . 1 1 5 5 GLU H H 1 8.25 0.02 . 1 . . . . . . . . 5206 1 42 . 1 1 5 5 GLU C C 13 178.81 0.05 . 1 . . . . . . . . 5206 1 43 . 1 1 5 5 GLU CA C 13 59.49 0.05 . 1 . . . . . . . . 5206 1 44 . 1 1 5 5 GLU CB C 13 29.78 0.05 . 1 . . . . . . . . 5206 1 45 . 1 1 5 5 GLU N N 15 119.46 0.05 . 1 . . . . . . . . 5206 1 46 . 1 1 6 6 LYS H H 1 8.70 0.02 . 1 . . . . . . . . 5206 1 47 . 1 1 6 6 LYS HA H 1 3.93 0.02 . 1 . . . . . . . . 5206 1 48 . 1 1 6 6 LYS HB2 H 1 1.94 0.02 . 1 . . . . . . . . 5206 1 49 . 1 1 6 6 LYS HG2 H 1 1.73 0.02 . 1 . . . . . . . . 5206 1 50 . 1 1 6 6 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 5206 1 51 . 1 1 6 6 LYS HD2 H 1 1.73 0.02 . 1 . . . . . . . . 5206 1 52 . 1 1 6 6 LYS HE2 H 1 2.97 0.02 . 1 . . . . . . . . 5206 1 53 . 1 1 6 6 LYS C C 13 179.47 0.05 . 1 . . . . . . . . 5206 1 54 . 1 1 6 6 LYS CA C 13 59.99 0.05 . 1 . . . . . . . . 5206 1 55 . 1 1 6 6 LYS CB C 13 32.72 0.05 . 1 . . . . . . . . 5206 1 56 . 1 1 6 6 LYS CG C 13 26.40 0.05 . 1 . . . . . . . . 5206 1 57 . 1 1 6 6 LYS CD C 13 29.70 0.05 . 1 . . . . . . . . 5206 1 58 . 1 1 6 6 LYS CE C 13 41.90 0.05 . 1 . . . . . . . . 5206 1 59 . 1 1 6 6 LYS N N 15 116.78 0.05 . 1 . . . . . . . . 5206 1 60 . 1 1 7 7 ALA H H 1 8.10 0.02 . 1 . . . . . . . . 5206 1 61 . 1 1 7 7 ALA HA H 1 4.21 0.02 . 1 . . . . . . . . 5206 1 62 . 1 1 7 7 ALA HB1 H 1 1.76 0.02 . 1 . . . . . . . . 5206 1 63 . 1 1 7 7 ALA HB2 H 1 1.76 0.02 . 1 . . . . . . . . 5206 1 64 . 1 1 7 7 ALA HB3 H 1 1.76 0.02 . 1 . . . . . . . . 5206 1 65 . 1 1 7 7 ALA CA C 13 55.13 0.05 . 1 . . . . . . . . 5206 1 66 . 1 1 7 7 ALA CB C 13 18.26 0.05 . 1 . . . . . . . . 5206 1 67 . 1 1 7 7 ALA N N 15 123.24 0.05 . 1 . . . . . . . . 5206 1 68 . 1 1 8 8 MET C C 13 178.81 0.05 . 1 . . . . . . . . 5206 1 69 . 1 1 9 9 VAL H H 1 8.10 0.02 . 1 . . . . . . . . 5206 1 70 . 1 1 9 9 VAL HA H 1 3.60 0.02 . 1 . . . . . . . . 5206 1 71 . 1 1 9 9 VAL HB H 1 2.20 0.02 . 1 . . . . . . . . 5206 1 72 . 1 1 9 9 VAL HG11 H 1 1.16 0.02 . 1 . . . . . . . . 5206 1 73 . 1 1 9 9 VAL HG12 H 1 1.16 0.02 . 1 . . . . . . . . 5206 1 74 . 1 1 9 9 VAL HG13 H 1 1.16 0.02 . 1 . . . . . . . . 5206 1 75 . 1 1 9 9 VAL HG21 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 76 . 1 1 9 9 VAL HG22 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 77 . 1 1 9 9 VAL HG23 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 78 . 1 1 9 9 VAL C C 13 177.69 0.05 . 1 . . . . . . . . 5206 1 79 . 1 1 9 9 VAL CA C 13 66.97 0.05 . 1 . . . . . . . . 5206 1 80 . 1 1 9 9 VAL CB C 13 31.73 0.05 . 1 . . . . . . . . 5206 1 81 . 1 1 9 9 VAL CG1 C 13 23.10 0.05 . 1 . . . . . . . . 5206 1 82 . 1 1 9 9 VAL CG2 C 13 21.60 0.05 . 1 . . . . . . . . 5206 1 83 . 1 1 9 9 VAL N N 15 116.79 0.05 . 1 . . . . . . . . 5206 1 84 . 1 1 10 10 ALA H H 1 8.25 0.02 . 1 . . . . . . . . 5206 1 85 . 1 1 10 10 ALA HA H 1 4.34 0.02 . 1 . . . . . . . . 5206 1 86 . 1 1 10 10 ALA HB1 H 1 1.66 0.02 . 1 . . . . . . . . 5206 1 87 . 1 1 10 10 ALA HB2 H 1 1.66 0.02 . 1 . . . . . . . . 5206 1 88 . 1 1 10 10 ALA HB3 H 1 1.66 0.02 . 1 . . . . . . . . 5206 1 89 . 1 1 10 10 ALA C C 13 179.93 0.05 . 1 . . . . . . . . 5206 1 90 . 1 1 10 10 ALA CA C 13 55.43 0.05 . 1 . . . . . . . . 5206 1 91 . 1 1 10 10 ALA CB C 13 18.41 0.05 . 1 . . . . . . . . 5206 1 92 . 1 1 10 10 ALA N N 15 122.74 0.05 . 1 . . . . . . . . 5206 1 93 . 1 1 11 11 LEU H H 1 8.04 0.02 . 1 . . . . . . . . 5206 1 94 . 1 1 11 11 LEU HA H 1 3.99 0.02 . 1 . . . . . . . . 5206 1 95 . 1 1 11 11 LEU HB2 H 1 2.60 0.02 . 1 . . . . . . . . 5206 1 96 . 1 1 11 11 LEU HB3 H 1 1.62 0.02 . 1 . . . . . . . . 5206 1 97 . 1 1 11 11 LEU HG H 1 2.43 0.02 . 1 . . . . . . . . 5206 1 98 . 1 1 11 11 LEU HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5206 1 99 . 1 1 11 11 LEU HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5206 1 100 . 1 1 11 11 LEU HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5206 1 101 . 1 1 11 11 LEU HD21 H 1 0.94 0.02 . 1 . . . . . . . . 5206 1 102 . 1 1 11 11 LEU HD22 H 1 0.94 0.02 . 1 . . . . . . . . 5206 1 103 . 1 1 11 11 LEU HD23 H 1 0.94 0.02 . 1 . . . . . . . . 5206 1 104 . 1 1 11 11 LEU C C 13 178.64 0.05 . 1 . . . . . . . . 5206 1 105 . 1 1 11 11 LEU CA C 13 58.70 0.05 . 1 . . . . . . . . 5206 1 106 . 1 1 11 11 LEU CB C 13 42.22 0.05 . 1 . . . . . . . . 5206 1 107 . 1 1 11 11 LEU CG C 13 26.10 0.05 . 1 . . . . . . . . 5206 1 108 . 1 1 11 11 LEU CD1 C 13 24.40 0.05 . 1 . . . . . . . . 5206 1 109 . 1 1 11 11 LEU CD2 C 13 26.00 0.05 . 1 . . . . . . . . 5206 1 110 . 1 1 11 11 LEU N N 15 116.76 0.05 . 1 . . . . . . . . 5206 1 111 . 1 1 12 12 ILE H H 1 7.51 0.02 . 1 . . . . . . . . 5206 1 112 . 1 1 12 12 ILE HA H 1 3.71 0.02 . 1 . . . . . . . . 5206 1 113 . 1 1 12 12 ILE HB H 1 2.06 0.02 . 1 . . . . . . . . 5206 1 114 . 1 1 12 12 ILE HG21 H 1 0.84 0.02 . 1 . . . . . . . . 5206 1 115 . 1 1 12 12 ILE HG22 H 1 0.84 0.02 . 1 . . . . . . . . 5206 1 116 . 1 1 12 12 ILE HG23 H 1 0.84 0.02 . 1 . . . . . . . . 5206 1 117 . 1 1 12 12 ILE CA C 13 65.59 0.05 . 1 . . . . . . . . 5206 1 118 . 1 1 12 12 ILE CB C 13 39.02 0.05 . 1 . . . . . . . . 5206 1 119 . 1 1 12 12 ILE CG2 C 13 18.00 0.05 . 1 . . . . . . . . 5206 1 120 . 1 1 12 12 ILE N N 15 117.96 0.05 . 1 . . . . . . . . 5206 1 121 . 1 1 13 13 ASP H H 1 8.94 0.02 . 1 . . . . . . . . 5206 1 122 . 1 1 13 13 ASP HA H 1 4.53 0.02 . 1 . . . . . . . . 5206 1 123 . 1 1 13 13 ASP HB2 H 1 2.94 0.02 . 1 . . . . . . . . 5206 1 124 . 1 1 13 13 ASP HB3 H 1 2.90 0.02 . 1 . . . . . . . . 5206 1 125 . 1 1 13 13 ASP C C 13 179.64 0.05 . 1 . . . . . . . . 5206 1 126 . 1 1 13 13 ASP CA C 13 57.68 0.05 . 1 . . . . . . . . 5206 1 127 . 1 1 13 13 ASP CB C 13 41.06 0.05 . 1 . . . . . . . . 5206 1 128 . 1 1 13 13 ASP N N 15 120.93 0.05 . 1 . . . . . . . . 5206 1 129 . 1 1 14 14 VAL H H 1 9.11 0.02 . 1 . . . . . . . . 5206 1 130 . 1 1 14 14 VAL HA H 1 3.87 0.02 . 1 . . . . . . . . 5206 1 131 . 1 1 14 14 VAL HB H 1 2.42 0.02 . 1 . . . . . . . . 5206 1 132 . 1 1 14 14 VAL HG11 H 1 1.35 0.02 . 1 . . . . . . . . 5206 1 133 . 1 1 14 14 VAL HG12 H 1 1.35 0.02 . 1 . . . . . . . . 5206 1 134 . 1 1 14 14 VAL HG13 H 1 1.35 0.02 . 1 . . . . . . . . 5206 1 135 . 1 1 14 14 VAL HG21 H 1 1.33 0.02 . 1 . . . . . . . . 5206 1 136 . 1 1 14 14 VAL HG22 H 1 1.33 0.02 . 1 . . . . . . . . 5206 1 137 . 1 1 14 14 VAL HG23 H 1 1.33 0.02 . 1 . . . . . . . . 5206 1 138 . 1 1 14 14 VAL CA C 13 66.58 0.05 . 1 . . . . . . . . 5206 1 139 . 1 1 14 14 VAL CB C 13 31.27 0.05 . 1 . . . . . . . . 5206 1 140 . 1 1 14 14 VAL CG1 C 13 23.30 0.05 . 1 . . . . . . . . 5206 1 141 . 1 1 14 14 VAL CG2 C 13 22.10 0.05 . 1 . . . . . . . . 5206 1 142 . 1 1 14 14 VAL N N 15 120.04 0.05 . 1 . . . . . . . . 5206 1 143 . 1 1 15 15 PHE H H 1 7.87 0.02 . 1 . . . . . . . . 5206 1 144 . 1 1 15 15 PHE HA H 1 3.55 0.02 . 1 . . . . . . . . 5206 1 145 . 1 1 15 15 PHE HB2 H 1 3.26 0.02 . 1 . . . . . . . . 5206 1 146 . 1 1 15 15 PHE HB3 H 1 2.87 0.02 . 1 . . . . . . . . 5206 1 147 . 1 1 15 15 PHE HD1 H 1 6.11 0.02 . 1 . . . . . . . . 5206 1 148 . 1 1 15 15 PHE HE1 H 1 6.98 0.02 . 1 . . . . . . . . 5206 1 149 . 1 1 15 15 PHE HZ H 1 7.41 0.02 . 1 . . . . . . . . 5206 1 150 . 1 1 15 15 PHE CA C 13 62.99 0.05 . 1 . . . . . . . . 5206 1 151 . 1 1 15 15 PHE CB C 13 39.13 0.05 . 1 . . . . . . . . 5206 1 152 . 1 1 15 15 PHE N N 15 119.06 0.05 . 1 . . . . . . . . 5206 1 153 . 1 1 16 16 HIS H H 1 8.28 0.02 . 1 . . . . . . . . 5206 1 154 . 1 1 16 16 HIS HA H 1 4.87 0.02 . 1 . . . . . . . . 5206 1 155 . 1 1 16 16 HIS HB2 H 1 3.32 0.02 . 1 . . . . . . . . 5206 1 156 . 1 1 16 16 HIS C C 13 177.91 0.05 . 1 . . . . . . . . 5206 1 157 . 1 1 16 16 HIS CA C 13 58.20 0.05 . 1 . . . . . . . . 5206 1 158 . 1 1 16 16 HIS CB C 13 28.76 0.05 . 1 . . . . . . . . 5206 1 159 . 1 1 16 16 HIS N N 15 116.29 0.05 . 1 . . . . . . . . 5206 1 160 . 1 1 17 17 GLN H H 1 8.46 0.02 . 1 . . . . . . . . 5206 1 161 . 1 1 17 17 GLN HA H 1 3.95 0.02 . 1 . . . . . . . . 5206 1 162 . 1 1 17 17 GLN HB2 H 1 2.35 0.02 . 1 . . . . . . . . 5206 1 163 . 1 1 17 17 GLN HB3 H 1 2.10 0.02 . 1 . . . . . . . . 5206 1 164 . 1 1 17 17 GLN HG2 H 1 2.35 0.02 . 1 . . . . . . . . 5206 1 165 . 1 1 17 17 GLN HG3 H 1 2.25 0.02 . 1 . . . . . . . . 5206 1 166 . 1 1 17 17 GLN HE21 H 1 7.24 0.02 . 1 . . . . . . . . 5206 1 167 . 1 1 17 17 GLN HE22 H 1 6.80 0.02 . 1 . . . . . . . . 5206 1 168 . 1 1 17 17 GLN C C 13 177.51 0.05 . 1 . . . . . . . . 5206 1 169 . 1 1 17 17 GLN CA C 13 58.52 0.05 . 1 . . . . . . . . 5206 1 170 . 1 1 17 17 GLN CB C 13 28.05 0.05 . 1 . . . . . . . . 5206 1 171 . 1 1 17 17 GLN CG C 13 33.80 0.05 . 1 . . . . . . . . 5206 1 172 . 1 1 17 17 GLN N N 15 121.83 0.05 . 1 . . . . . . . . 5206 1 173 . 1 1 17 17 GLN NE2 N 15 111.20 0.05 . 1 . . . . . . . . 5206 1 174 . 1 1 18 18 TYR H H 1 7.28 0.02 . 1 . . . . . . . . 5206 1 175 . 1 1 18 18 TYR HA H 1 4.10 0.02 . 1 . . . . . . . . 5206 1 176 . 1 1 18 18 TYR HB2 H 1 2.71 0.02 . 1 . . . . . . . . 5206 1 177 . 1 1 18 18 TYR HB3 H 1 2.52 0.02 . 1 . . . . . . . . 5206 1 178 . 1 1 18 18 TYR HD1 H 1 7.38 0.02 . 1 . . . . . . . . 5206 1 179 . 1 1 18 18 TYR HE1 H 1 6.73 0.02 . 1 . . . . . . . . 5206 1 180 . 1 1 18 18 TYR CA C 13 60.92 0.05 . 1 . . . . . . . . 5206 1 181 . 1 1 18 18 TYR CB C 13 40.11 0.05 . 1 . . . . . . . . 5206 1 182 . 1 1 18 18 TYR N N 15 115.34 0.05 . 1 . . . . . . . . 5206 1 183 . 1 1 19 19 SER H H 1 9.04 0.02 . 1 . . . . . . . . 5206 1 184 . 1 1 19 19 SER HB2 H 1 3.14 0.02 . 1 . . . . . . . . 5206 1 185 . 1 1 19 19 SER HB3 H 1 2.27 0.02 . 1 . . . . . . . . 5206 1 186 . 1 1 19 19 SER C C 13 177.23 0.05 . 1 . . . . . . . . 5206 1 187 . 1 1 19 19 SER CB C 13 61.00 0.05 . 1 . . . . . . . . 5206 1 188 . 1 1 19 19 SER N N 15 115.05 0.05 . 1 . . . . . . . . 5206 1 189 . 1 1 20 20 GLY H H 1 7.69 0.02 . 1 . . . . . . . . 5206 1 190 . 1 1 20 20 GLY HA2 H 1 4.08 0.02 . 1 . . . . . . . . 5206 1 191 . 1 1 20 20 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 5206 1 192 . 1 1 20 20 GLY C C 13 173.53 0.05 . 1 . . . . . . . . 5206 1 193 . 1 1 20 20 GLY CA C 13 45.62 0.05 . 1 . . . . . . . . 5206 1 194 . 1 1 20 20 GLY N N 15 110.17 0.05 . 1 . . . . . . . . 5206 1 195 . 1 1 21 21 ARG H H 1 7.17 0.02 . 1 . . . . . . . . 5206 1 196 . 1 1 21 21 ARG HA H 1 3.98 0.02 . 1 . . . . . . . . 5206 1 197 . 1 1 21 21 ARG HB2 H 1 2.23 0.02 . 1 . . . . . . . . 5206 1 198 . 1 1 21 21 ARG HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5206 1 199 . 1 1 21 21 ARG HG2 H 1 1.94 0.02 . 1 . . . . . . . . 5206 1 200 . 1 1 21 21 ARG HG3 H 1 1.71 0.02 . 1 . . . . . . . . 5206 1 201 . 1 1 21 21 ARG HD2 H 1 3.33 0.02 . 1 . . . . . . . . 5206 1 202 . 1 1 21 21 ARG HD3 H 1 3.27 0.02 . 1 . . . . . . . . 5206 1 203 . 1 1 21 21 ARG C C 13 177.23 0.05 . 1 . . . . . . . . 5206 1 204 . 1 1 21 21 ARG CA C 13 59.66 0.05 . 1 . . . . . . . . 5206 1 205 . 1 1 21 21 ARG CB C 13 30.85 0.05 . 1 . . . . . . . . 5206 1 206 . 1 1 21 21 ARG CG C 13 28.10 0.05 . 1 . . . . . . . . 5206 1 207 . 1 1 21 21 ARG CD C 13 43.70 0.05 . 1 . . . . . . . . 5206 1 208 . 1 1 21 21 ARG N N 15 120.92 0.05 . 1 . . . . . . . . 5206 1 209 . 1 1 22 22 GLU H H 1 9.49 0.02 . 1 . . . . . . . . 5206 1 210 . 1 1 22 22 GLU HA H 1 4.63 0.02 . 1 . . . . . . . . 5206 1 211 . 1 1 22 22 GLU HB2 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 212 . 1 1 22 22 GLU HB3 H 1 1.76 0.02 . 1 . . . . . . . . 5206 1 213 . 1 1 22 22 GLU HG2 H 1 2.21 0.02 . 1 . . . . . . . . 5206 1 214 . 1 1 22 22 GLU HG3 H 1 2.10 0.02 . 1 . . . . . . . . 5206 1 215 . 1 1 22 22 GLU CA C 13 54.65 0.05 . 1 . . . . . . . . 5206 1 216 . 1 1 22 22 GLU CB C 13 34.87 0.05 . 1 . . . . . . . . 5206 1 217 . 1 1 22 22 GLU CG C 13 36.80 0.05 . 1 . . . . . . . . 5206 1 218 . 1 1 22 22 GLU N N 15 116.28 0.05 . 1 . . . . . . . . 5206 1 219 . 1 1 26 26 HIS H H 1 9.57 0.02 . 1 . . . . . . . . 5206 1 220 . 1 1 26 26 HIS HA H 1 4.90 0.02 . 1 . . . . . . . . 5206 1 221 . 1 1 26 26 HIS HB2 H 1 3.70 0.02 . 1 . . . . . . . . 5206 1 222 . 1 1 26 26 HIS HB3 H 1 3.34 0.02 . 1 . . . . . . . . 5206 1 223 . 1 1 26 26 HIS C C 13 173.19 0.05 . 1 . . . . . . . . 5206 1 224 . 1 1 26 26 HIS CA C 13 55.24 0.05 . 1 . . . . . . . . 5206 1 225 . 1 1 26 26 HIS CB C 13 30.41 0.05 . 1 . . . . . . . . 5206 1 226 . 1 1 26 26 HIS N N 15 118.50 0.05 . 1 . . . . . . . . 5206 1 227 . 1 1 27 27 LYS H H 1 7.14 0.02 . 1 . . . . . . . . 5206 1 228 . 1 1 27 27 LYS HA H 1 5.13 0.02 . 1 . . . . . . . . 5206 1 229 . 1 1 27 27 LYS HB2 H 1 1.80 0.02 . 1 . . . . . . . . 5206 1 230 . 1 1 27 27 LYS HB3 H 1 1.73 0.02 . 1 . . . . . . . . 5206 1 231 . 1 1 27 27 LYS HD2 H 1 1.72 0.02 . 1 . . . . . . . . 5206 1 232 . 1 1 27 27 LYS HE2 H 1 3.13 0.02 . 1 . . . . . . . . 5206 1 233 . 1 1 27 27 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 5206 1 234 . 1 1 27 27 LYS C C 13 174.84 0.05 . 1 . . . . . . . . 5206 1 235 . 1 1 27 27 LYS CA C 13 55.33 0.05 . 1 . . . . . . . . 5206 1 236 . 1 1 27 27 LYS CB C 13 39.02 0.05 . 1 . . . . . . . . 5206 1 237 . 1 1 27 27 LYS CD C 13 30.00 0.05 . 1 . . . . . . . . 5206 1 238 . 1 1 27 27 LYS CE C 13 41.50 0.05 . 1 . . . . . . . . 5206 1 239 . 1 1 27 27 LYS N N 15 114.55 0.05 . 1 . . . . . . . . 5206 1 240 . 1 1 28 28 LEU H H 1 9.58 0.02 . 1 . . . . . . . . 5206 1 241 . 1 1 28 28 LEU HA H 1 5.14 0.02 . 1 . . . . . . . . 5206 1 242 . 1 1 28 28 LEU HB2 H 1 2.11 0.02 . 1 . . . . . . . . 5206 1 243 . 1 1 28 28 LEU HB3 H 1 1.26 0.02 . 1 . . . . . . . . 5206 1 244 . 1 1 28 28 LEU HG H 1 1.32 0.02 . 1 . . . . . . . . 5206 1 245 . 1 1 28 28 LEU HD11 H 1 0.81 0.02 . 1 . . . . . . . . 5206 1 246 . 1 1 28 28 LEU HD12 H 1 0.81 0.02 . 1 . . . . . . . . 5206 1 247 . 1 1 28 28 LEU HD13 H 1 0.81 0.02 . 1 . . . . . . . . 5206 1 248 . 1 1 28 28 LEU HD21 H 1 0.32 0.02 . 1 . . . . . . . . 5206 1 249 . 1 1 28 28 LEU HD22 H 1 0.32 0.02 . 1 . . . . . . . . 5206 1 250 . 1 1 28 28 LEU HD23 H 1 0.32 0.02 . 1 . . . . . . . . 5206 1 251 . 1 1 28 28 LEU C C 13 175.81 0.05 . 1 . . . . . . . . 5206 1 252 . 1 1 28 28 LEU CA C 13 52.66 0.05 . 1 . . . . . . . . 5206 1 253 . 1 1 28 28 LEU CB C 13 43.54 0.05 . 1 . . . . . . . . 5206 1 254 . 1 1 28 28 LEU CG C 13 25.20 0.05 . 1 . . . . . . . . 5206 1 255 . 1 1 28 28 LEU CD1 C 13 28.10 0.05 . 1 . . . . . . . . 5206 1 256 . 1 1 28 28 LEU CD2 C 13 24.70 0.05 . 1 . . . . . . . . 5206 1 257 . 1 1 28 28 LEU N N 15 125.63 0.05 . 1 . . . . . . . . 5206 1 258 . 1 1 29 29 LYS H H 1 9.72 0.02 . 1 . . . . . . . . 5206 1 259 . 1 1 29 29 LYS HA H 1 4.67 0.02 . 1 . . . . . . . . 5206 1 260 . 1 1 29 29 LYS HB2 H 1 1.60 0.02 . 1 . . . . . . . . 5206 1 261 . 1 1 29 29 LYS HG2 H 1 1.63 0.02 . 1 . . . . . . . . 5206 1 262 . 1 1 29 29 LYS C C 13 177.61 0.05 . 1 . . . . . . . . 5206 1 263 . 1 1 29 29 LYS CA C 13 54.93 0.05 . 1 . . . . . . . . 5206 1 264 . 1 1 29 29 LYS CB C 13 33.19 0.05 . 1 . . . . . . . . 5206 1 265 . 1 1 29 29 LYS N N 15 124.06 0.05 . 1 . . . . . . . . 5206 1 266 . 1 1 30 30 LYS H H 1 9.06 0.02 . 1 . . . . . . . . 5206 1 267 . 1 1 30 30 LYS HA H 1 3.66 0.02 . 1 . . . . . . . . 5206 1 268 . 1 1 30 30 LYS HB2 H 1 1.98 0.02 . 1 . . . . . . . . 5206 1 269 . 1 1 30 30 LYS HB3 H 1 1.83 0.02 . 1 . . . . . . . . 5206 1 270 . 1 1 30 30 LYS HG2 H 1 1.29 0.02 . 1 . . . . . . . . 5206 1 271 . 1 1 30 30 LYS HD2 H 1 1.83 0.02 . 1 . . . . . . . . 5206 1 272 . 1 1 30 30 LYS C C 13 177.57 0.05 . 1 . . . . . . . . 5206 1 273 . 1 1 30 30 LYS CA C 13 62.28 0.05 . 1 . . . . . . . . 5206 1 274 . 1 1 30 30 LYS CB C 13 32.72 0.05 . 1 . . . . . . . . 5206 1 275 . 1 1 30 30 LYS CG C 13 27.70 0.05 . 1 . . . . . . . . 5206 1 276 . 1 1 30 30 LYS CD C 13 29.70 0.05 . 1 . . . . . . . . 5206 1 277 . 1 1 30 30 LYS N N 15 121.37 0.05 . 1 . . . . . . . . 5206 1 278 . 1 1 31 31 SER H H 1 8.17 0.02 . 1 . . . . . . . . 5206 1 279 . 1 1 31 31 SER HA H 1 4.72 0.02 . 1 . . . . . . . . 5206 1 280 . 1 1 31 31 SER HB2 H 1 4.07 0.02 . 1 . . . . . . . . 5206 1 281 . 1 1 31 31 SER HB3 H 1 3.92 0.02 . 1 . . . . . . . . 5206 1 282 . 1 1 31 31 SER C C 13 177.00 0.05 . 1 . . . . . . . . 5206 1 283 . 1 1 31 31 SER CA C 13 60.85 0.05 . 1 . . . . . . . . 5206 1 284 . 1 1 31 31 SER CB C 13 60.90 0.05 . 1 . . . . . . . . 5206 1 285 . 1 1 31 31 SER N N 15 110.76 0.05 . 1 . . . . . . . . 5206 1 286 . 1 1 32 32 GLU H H 1 6.63 0.02 . 1 . . . . . . . . 5206 1 287 . 1 1 32 32 GLU HA H 1 4.17 0.02 . 1 . . . . . . . . 5206 1 288 . 1 1 32 32 GLU HB2 H 1 2.33 0.02 . 1 . . . . . . . . 5206 1 289 . 1 1 32 32 GLU HB3 H 1 2.07 0.02 . 1 . . . . . . . . 5206 1 290 . 1 1 32 32 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 5206 1 291 . 1 1 32 32 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 5206 1 292 . 1 1 32 32 GLU CA C 13 59.04 0.05 . 1 . . . . . . . . 5206 1 293 . 1 1 32 32 GLU CB C 13 31.40 0.05 . 1 . . . . . . . . 5206 1 294 . 1 1 32 32 GLU CG C 13 36.70 0.05 . 1 . . . . . . . . 5206 1 295 . 1 1 32 32 GLU N N 15 123.17 0.05 . 1 . . . . . . . . 5206 1 296 . 1 1 33 33 LEU H H 1 8.52 0.02 . 1 . . . . . . . . 5206 1 297 . 1 1 33 33 LEU HA H 1 4.24 0.02 . 1 . . . . . . . . 5206 1 298 . 1 1 33 33 LEU HB2 H 1 1.96 0.02 . 1 . . . . . . . . 5206 1 299 . 1 1 33 33 LEU HB3 H 1 1.25 0.02 . 1 . . . . . . . . 5206 1 300 . 1 1 33 33 LEU HG H 1 1.44 0.02 . 1 . . . . . . . . 5206 1 301 . 1 1 33 33 LEU HD11 H 1 0.73 0.02 . 1 . . . . . . . . 5206 1 302 . 1 1 33 33 LEU HD12 H 1 0.73 0.02 . 1 . . . . . . . . 5206 1 303 . 1 1 33 33 LEU HD13 H 1 0.73 0.02 . 1 . . . . . . . . 5206 1 304 . 1 1 33 33 LEU HD21 H 1 0.73 0.02 . 1 . . . . . . . . 5206 1 305 . 1 1 33 33 LEU HD22 H 1 0.73 0.02 . 1 . . . . . . . . 5206 1 306 . 1 1 33 33 LEU HD23 H 1 0.73 0.02 . 1 . . . . . . . . 5206 1 307 . 1 1 33 33 LEU C C 13 177.29 0.05 . 1 . . . . . . . . 5206 1 308 . 1 1 33 33 LEU CA C 13 57.48 0.05 . 1 . . . . . . . . 5206 1 309 . 1 1 33 33 LEU CB C 13 42.94 0.05 . 1 . . . . . . . . 5206 1 310 . 1 1 33 33 LEU CG C 13 26.90 0.05 . 1 . . . . . . . . 5206 1 311 . 1 1 33 33 LEU CD1 C 13 22.20 0.05 . 1 . . . . . . . . 5206 1 312 . 1 1 33 33 LEU CD2 C 13 27.00 0.05 . 1 . . . . . . . . 5206 1 313 . 1 1 33 33 LEU N N 15 120.18 0.05 . 1 . . . . . . . . 5206 1 314 . 1 1 34 34 LYS H H 1 8.39 0.02 . 1 . . . . . . . . 5206 1 315 . 1 1 34 34 LYS HA H 1 3.70 0.02 . 1 . . . . . . . . 5206 1 316 . 1 1 34 34 LYS HB2 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 317 . 1 1 34 34 LYS HB3 H 1 1.88 0.02 . 1 . . . . . . . . 5206 1 318 . 1 1 34 34 LYS HG2 H 1 1.41 0.02 . 1 . . . . . . . . 5206 1 319 . 1 1 34 34 LYS HG3 H 1 1.38 0.02 . 1 . . . . . . . . 5206 1 320 . 1 1 34 34 LYS HD2 H 1 0.66 0.02 . 1 . . . . . . . . 5206 1 321 . 1 1 34 34 LYS HE2 H 1 2.94 0.02 . 1 . . . . . . . . 5206 1 322 . 1 1 34 34 LYS C C 13 177.12 0.05 . 1 . . . . . . . . 5206 1 323 . 1 1 34 34 LYS CA C 13 60.10 0.05 . 1 . . . . . . . . 5206 1 324 . 1 1 34 34 LYS CB C 13 32.24 0.05 . 1 . . . . . . . . 5206 1 325 . 1 1 34 34 LYS CG C 13 24.50 0.05 . 1 . . . . . . . . 5206 1 326 . 1 1 34 34 LYS CD C 13 29.70 0.05 . 1 . . . . . . . . 5206 1 327 . 1 1 34 34 LYS CE C 13 41.90 0.05 . 1 . . . . . . . . 5206 1 328 . 1 1 34 34 LYS N N 15 118.13 0.05 . 1 . . . . . . . . 5206 1 329 . 1 1 35 35 GLU H H 1 7.42 0.02 . 1 . . . . . . . . 5206 1 330 . 1 1 35 35 GLU HA H 1 4.03 0.02 . 1 . . . . . . . . 5206 1 331 . 1 1 35 35 GLU HB2 H 1 2.32 0.02 . 1 . . . . . . . . 5206 1 332 . 1 1 35 35 GLU HG2 H 1 2.60 0.02 . 1 . . . . . . . . 5206 1 333 . 1 1 35 35 GLU C C 13 177.91 0.05 . 1 . . . . . . . . 5206 1 334 . 1 1 35 35 GLU CA C 13 59.30 0.05 . 1 . . . . . . . . 5206 1 335 . 1 1 35 35 GLU CB C 13 29.10 0.05 . 1 . . . . . . . . 5206 1 336 . 1 1 35 35 GLU CG C 13 36.40 0.05 . 1 . . . . . . . . 5206 1 337 . 1 1 35 35 GLU N N 15 116.32 0.05 . 1 . . . . . . . . 5206 1 338 . 1 1 36 36 LEU H H 1 7.98 0.02 . 1 . . . . . . . . 5206 1 339 . 1 1 36 36 LEU HA H 1 4.05 0.02 . 1 . . . . . . . . 5206 1 340 . 1 1 36 36 LEU HB2 H 1 1.62 0.02 . 1 . . . . . . . . 5206 1 341 . 1 1 36 36 LEU HB3 H 1 1.06 0.02 . 1 . . . . . . . . 5206 1 342 . 1 1 36 36 LEU HG H 1 1.08 0.02 . 1 . . . . . . . . 5206 1 343 . 1 1 36 36 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . 5206 1 344 . 1 1 36 36 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . 5206 1 345 . 1 1 36 36 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . 5206 1 346 . 1 1 36 36 LEU HD21 H 1 0.69 0.02 . 1 . . . . . . . . 5206 1 347 . 1 1 36 36 LEU HD22 H 1 0.69 0.02 . 1 . . . . . . . . 5206 1 348 . 1 1 36 36 LEU HD23 H 1 0.69 0.02 . 1 . . . . . . . . 5206 1 349 . 1 1 36 36 LEU C C 13 179.04 0.05 . 1 . . . . . . . . 5206 1 350 . 1 1 36 36 LEU CA C 13 59.46 0.05 . 1 . . . . . . . . 5206 1 351 . 1 1 36 36 LEU CB C 13 41.88 0.05 . 1 . . . . . . . . 5206 1 352 . 1 1 36 36 LEU CG C 13 27.80 0.05 . 1 . . . . . . . . 5206 1 353 . 1 1 36 36 LEU CD1 C 13 24.40 0.05 . 1 . . . . . . . . 5206 1 354 . 1 1 36 36 LEU CD2 C 13 27.80 0.05 . 1 . . . . . . . . 5206 1 355 . 1 1 36 36 LEU N N 15 123.22 0.05 . 1 . . . . . . . . 5206 1 356 . 1 1 37 37 ILE H H 1 8.43 0.02 . 1 . . . . . . . . 5206 1 357 . 1 1 37 37 ILE HA H 1 3.45 0.02 . 1 . . . . . . . . 5206 1 358 . 1 1 37 37 ILE HB H 1 1.38 0.02 . 1 . . . . . . . . 5206 1 359 . 1 1 37 37 ILE HG12 H 1 1.92 0.02 . 1 . . . . . . . . 5206 1 360 . 1 1 37 37 ILE HG13 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 361 . 1 1 37 37 ILE HG21 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 362 . 1 1 37 37 ILE HG22 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 363 . 1 1 37 37 ILE HG23 H 1 1.01 0.02 . 1 . . . . . . . . 5206 1 364 . 1 1 37 37 ILE HD11 H 1 0.74 0.02 . 1 . . . . . . . . 5206 1 365 . 1 1 37 37 ILE HD12 H 1 0.74 0.02 . 1 . . . . . . . . 5206 1 366 . 1 1 37 37 ILE HD13 H 1 0.74 0.02 . 1 . . . . . . . . 5206 1 367 . 1 1 37 37 ILE C C 13 178.31 0.05 . 1 . . . . . . . . 5206 1 368 . 1 1 37 37 ILE CA C 13 66.84 0.05 . 1 . . . . . . . . 5206 1 369 . 1 1 37 37 ILE CB C 13 38.28 0.05 . 1 . . . . . . . . 5206 1 370 . 1 1 37 37 ILE CG1 C 13 30.40 0.05 . 1 . . . . . . . . 5206 1 371 . 1 1 37 37 ILE CG2 C 13 16.60 0.05 . 1 . . . . . . . . 5206 1 372 . 1 1 37 37 ILE CD1 C 13 13.80 0.05 . 1 . . . . . . . . 5206 1 373 . 1 1 37 37 ILE N N 15 120.92 0.05 . 1 . . . . . . . . 5206 1 374 . 1 1 38 38 ASN H H 1 8.36 0.02 . 1 . . . . . . . . 5206 1 375 . 1 1 38 38 ASN HA H 1 4.54 0.02 . 1 . . . . . . . . 5206 1 376 . 1 1 38 38 ASN HB2 H 1 2.84 0.02 . 1 . . . . . . . . 5206 1 377 . 1 1 38 38 ASN HD21 H 1 7.51 0.02 . 1 . . . . . . . . 5206 1 378 . 1 1 38 38 ASN HD22 H 1 7.12 0.02 . 1 . . . . . . . . 5206 1 379 . 1 1 38 38 ASN C C 13 177.24 0.05 . 1 . . . . . . . . 5206 1 380 . 1 1 38 38 ASN CA C 13 54.94 0.05 . 1 . . . . . . . . 5206 1 381 . 1 1 38 38 ASN CB C 13 37.61 0.05 . 1 . . . . . . . . 5206 1 382 . 1 1 38 38 ASN N N 15 117.23 0.05 . 1 . . . . . . . . 5206 1 383 . 1 1 38 38 ASN ND2 N 15 106.50 0.05 . 1 . . . . . . . . 5206 1 384 . 1 1 39 39 ASN H H 1 8.21 0.02 . 1 . . . . . . . . 5206 1 385 . 1 1 39 39 ASN HA H 1 4.85 0.02 . 1 . . . . . . . . 5206 1 386 . 1 1 39 39 ASN HB2 H 1 3.33 0.02 . 1 . . . . . . . . 5206 1 387 . 1 1 39 39 ASN HB3 H 1 2.84 0.02 . 1 . . . . . . . . 5206 1 388 . 1 1 39 39 ASN HD21 H 1 8.12 0.02 . 1 . . . . . . . . 5206 1 389 . 1 1 39 39 ASN HD22 H 1 7.14 0.02 . 1 . . . . . . . . 5206 1 390 . 1 1 39 39 ASN C C 13 176.94 0.05 . 1 . . . . . . . . 5206 1 391 . 1 1 39 39 ASN CA C 13 55.01 0.05 . 1 . . . . . . . . 5206 1 392 . 1 1 39 39 ASN CB C 13 40.73 0.05 . 1 . . . . . . . . 5206 1 393 . 1 1 39 39 ASN N N 15 114.00 0.05 . 1 . . . . . . . . 5206 1 394 . 1 1 39 39 ASN ND2 N 15 113.20 0.05 . 1 . . . . . . . . 5206 1 395 . 1 1 40 40 GLU H H 1 8.63 0.02 . 1 . . . . . . . . 5206 1 396 . 1 1 40 40 GLU HA H 1 5.04 0.02 . 1 . . . . . . . . 5206 1 397 . 1 1 40 40 GLU HB2 H 1 1.96 0.02 . 1 . . . . . . . . 5206 1 398 . 1 1 40 40 GLU HG2 H 1 2.64 0.02 . 1 . . . . . . . . 5206 1 399 . 1 1 40 40 GLU C C 13 178.40 0.05 . 1 . . . . . . . . 5206 1 400 . 1 1 40 40 GLU CA C 13 55.40 0.05 . 1 . . . . . . . . 5206 1 401 . 1 1 40 40 GLU CB C 13 30.80 0.05 . 1 . . . . . . . . 5206 1 402 . 1 1 40 40 GLU N N 15 113.86 0.05 . 1 . . . . . . . . 5206 1 403 . 1 1 41 41 LEU H H 1 7.70 0.02 . 1 . . . . . . . . 5206 1 404 . 1 1 41 41 LEU HA H 1 5.37 0.02 . 1 . . . . . . . . 5206 1 405 . 1 1 41 41 LEU HB2 H 1 2.09 0.02 . 1 . . . . . . . . 5206 1 406 . 1 1 41 41 LEU HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5206 1 407 . 1 1 41 41 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 5206 1 408 . 1 1 41 41 LEU HD11 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 409 . 1 1 41 41 LEU HD12 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 410 . 1 1 41 41 LEU HD13 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 411 . 1 1 41 41 LEU HD21 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 412 . 1 1 41 41 LEU HD22 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 413 . 1 1 41 41 LEU HD23 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 414 . 1 1 41 41 LEU C C 13 175.64 0.05 . 1 . . . . . . . . 5206 1 415 . 1 1 41 41 LEU CA C 13 53.75 0.05 . 1 . . . . . . . . 5206 1 416 . 1 1 41 41 LEU CB C 13 42.52 0.05 . 1 . . . . . . . . 5206 1 417 . 1 1 41 41 LEU CG C 13 26.90 0.05 . 1 . . . . . . . . 5206 1 418 . 1 1 41 41 LEU CD1 C 13 26.90 0.05 . 1 . . . . . . . . 5206 1 419 . 1 1 41 41 LEU CD2 C 13 25.10 0.05 . 1 . . . . . . . . 5206 1 420 . 1 1 41 41 LEU N N 15 120.06 0.05 . 1 . . . . . . . . 5206 1 421 . 1 1 42 42 SER H H 1 7.44 0.02 . 1 . . . . . . . . 5206 1 422 . 1 1 42 42 SER HA H 1 4.46 0.02 . 1 . . . . . . . . 5206 1 423 . 1 1 42 42 SER HB2 H 1 3.94 0.02 . 1 . . . . . . . . 5206 1 424 . 1 1 42 42 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 5206 1 425 . 1 1 42 42 SER C C 13 175.64 0.05 . 1 . . . . . . . . 5206 1 426 . 1 1 42 42 SER CA C 13 60.38 0.05 . 1 . . . . . . . . 5206 1 427 . 1 1 42 42 SER CB C 13 64.75 0.05 . 1 . . . . . . . . 5206 1 428 . 1 1 42 42 SER N N 15 114.00 0.05 . 1 . . . . . . . . 5206 1 429 . 1 1 43 43 HIS H H 1 9.92 0.02 . 1 . . . . . . . . 5206 1 430 . 1 1 43 43 HIS HA H 1 4.55 0.02 . 1 . . . . . . . . 5206 1 431 . 1 1 43 43 HIS HB2 H 1 3.22 0.02 . 1 . . . . . . . . 5206 1 432 . 1 1 43 43 HIS HB3 H 1 2.88 0.02 . 1 . . . . . . . . 5206 1 433 . 1 1 43 43 HIS CA C 13 58.30 0.05 . 1 . . . . . . . . 5206 1 434 . 1 1 43 43 HIS CB C 13 28.14 0.05 . 1 . . . . . . . . 5206 1 435 . 1 1 43 43 HIS N N 15 120.44 0.05 . 1 . . . . . . . . 5206 1 436 . 1 1 44 44 PHE H H 1 7.81 0.02 . 1 . . . . . . . . 5206 1 437 . 1 1 44 44 PHE HA H 1 4.73 0.02 . 1 . . . . . . . . 5206 1 438 . 1 1 44 44 PHE HB2 H 1 3.25 0.02 . 1 . . . . . . . . 5206 1 439 . 1 1 44 44 PHE HB3 H 1 2.94 0.02 . 1 . . . . . . . . 5206 1 440 . 1 1 44 44 PHE C C 13 175.11 0.05 . 1 . . . . . . . . 5206 1 441 . 1 1 44 44 PHE CA C 13 57.39 0.05 . 1 . . . . . . . . 5206 1 442 . 1 1 44 44 PHE CB C 13 40.66 0.05 . 1 . . . . . . . . 5206 1 443 . 1 1 44 44 PHE N N 15 117.68 0.05 . 1 . . . . . . . . 5206 1 444 . 1 1 45 45 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 5206 1 445 . 1 1 45 45 LEU HA H 1 4.66 0.02 . 1 . . . . . . . . 5206 1 446 . 1 1 45 45 LEU HB2 H 1 1.75 0.02 . 1 . . . . . . . . 5206 1 447 . 1 1 45 45 LEU HB3 H 1 1.63 0.02 . 1 . . . . . . . . 5206 1 448 . 1 1 45 45 LEU HG H 1 1.64 0.02 . 1 . . . . . . . . 5206 1 449 . 1 1 45 45 LEU HD11 H 1 1.09 0.02 . 1 . . . . . . . . 5206 1 450 . 1 1 45 45 LEU HD12 H 1 1.09 0.02 . 1 . . . . . . . . 5206 1 451 . 1 1 45 45 LEU HD13 H 1 1.09 0.02 . 1 . . . . . . . . 5206 1 452 . 1 1 45 45 LEU HD21 H 1 1.02 0.02 . 1 . . . . . . . . 5206 1 453 . 1 1 45 45 LEU HD22 H 1 1.02 0.02 . 1 . . . . . . . . 5206 1 454 . 1 1 45 45 LEU HD23 H 1 1.02 0.02 . 1 . . . . . . . . 5206 1 455 . 1 1 45 45 LEU C C 13 175.96 0.05 . 1 . . . . . . . . 5206 1 456 . 1 1 45 45 LEU CA C 13 53.45 0.05 . 1 . . . . . . . . 5206 1 457 . 1 1 45 45 LEU CB C 13 44.00 0.05 . 1 . . . . . . . . 5206 1 458 . 1 1 45 45 LEU CG C 13 27.40 0.05 . 1 . . . . . . . . 5206 1 459 . 1 1 45 45 LEU CD1 C 13 26.40 0.05 . 1 . . . . . . . . 5206 1 460 . 1 1 45 45 LEU CD2 C 13 23.00 0.05 . 1 . . . . . . . . 5206 1 461 . 1 1 45 45 LEU N N 15 118.65 0.05 . 1 . . . . . . . . 5206 1 462 . 1 1 46 46 GLU H H 1 7.95 0.02 . 1 . . . . . . . . 5206 1 463 . 1 1 46 46 GLU HA H 1 4.09 0.02 . 1 . . . . . . . . 5206 1 464 . 1 1 46 46 GLU HB2 H 1 2.02 0.02 . 1 . . . . . . . . 5206 1 465 . 1 1 46 46 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5206 1 466 . 1 1 46 46 GLU C C 13 175.59 0.05 . 1 . . . . . . . . 5206 1 467 . 1 1 46 46 GLU CA C 13 56.71 0.05 . 1 . . . . . . . . 5206 1 468 . 1 1 46 46 GLU CB C 13 30.40 0.05 . 1 . . . . . . . . 5206 1 469 . 1 1 46 46 GLU CG C 13 36.40 0.05 . 1 . . . . . . . . 5206 1 470 . 1 1 46 46 GLU N N 15 120.00 0.05 . 1 . . . . . . . . 5206 1 471 . 1 1 47 47 GLU H H 1 8.10 0.02 . 1 . . . . . . . . 5206 1 472 . 1 1 47 47 GLU HA H 1 4.07 0.02 . 1 . . . . . . . . 5206 1 473 . 1 1 47 47 GLU HB2 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 474 . 1 1 47 47 GLU HB3 H 1 1.86 0.02 . 1 . . . . . . . . 5206 1 475 . 1 1 47 47 GLU HG2 H 1 2.20 0.02 . 1 . . . . . . . . 5206 1 476 . 1 1 47 47 GLU HG3 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 477 . 1 1 47 47 GLU CA C 13 56.49 0.05 . 1 . . . . . . . . 5206 1 478 . 1 1 47 47 GLU CB C 13 30.68 0.05 . 1 . . . . . . . . 5206 1 479 . 1 1 47 47 GLU CG C 13 36.00 0.05 . 1 . . . . . . . . 5206 1 480 . 1 1 47 47 GLU N N 15 121.82 0.05 . 1 . . . . . . . . 5206 1 481 . 1 1 48 48 ILE H H 1 9.59 0.02 . 1 . . . . . . . . 5206 1 482 . 1 1 48 48 ILE HA H 1 4.09 0.02 . 1 . . . . . . . . 5206 1 483 . 1 1 48 48 ILE HB H 1 1.86 0.02 . 1 . . . . . . . . 5206 1 484 . 1 1 48 48 ILE HG12 H 1 1.85 0.02 . 1 . . . . . . . . 5206 1 485 . 1 1 48 48 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . 5206 1 486 . 1 1 48 48 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . 5206 1 487 . 1 1 48 48 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . 5206 1 488 . 1 1 48 48 ILE HD11 H 1 0.88 0.02 . 1 . . . . . . . . 5206 1 489 . 1 1 48 48 ILE HD12 H 1 0.88 0.02 . 1 . . . . . . . . 5206 1 490 . 1 1 48 48 ILE HD13 H 1 0.88 0.02 . 1 . . . . . . . . 5206 1 491 . 1 1 48 48 ILE C C 13 176.36 0.05 . 1 . . . . . . . . 5206 1 492 . 1 1 48 48 ILE CA C 13 62.06 0.05 . 1 . . . . . . . . 5206 1 493 . 1 1 48 48 ILE CB C 13 38.28 0.05 . 1 . . . . . . . . 5206 1 494 . 1 1 48 48 ILE CG1 C 13 27.00 0.05 . 1 . . . . . . . . 5206 1 495 . 1 1 48 48 ILE CG2 C 13 18.70 0.05 . 1 . . . . . . . . 5206 1 496 . 1 1 48 48 ILE CD1 C 13 14.30 0.05 . 1 . . . . . . . . 5206 1 497 . 1 1 48 48 ILE N N 15 125.50 0.05 . 1 . . . . . . . . 5206 1 498 . 1 1 49 49 LYS H H 1 9.03 0.02 . 1 . . . . . . . . 5206 1 499 . 1 1 49 49 LYS HA H 1 4.46 0.02 . 1 . . . . . . . . 5206 1 500 . 1 1 49 49 LYS HB2 H 1 1.98 0.02 . 1 . . . . . . . . 5206 1 501 . 1 1 49 49 LYS HB3 H 1 1.81 0.02 . 1 . . . . . . . . 5206 1 502 . 1 1 49 49 LYS HG2 H 1 1.41 0.02 . 1 . . . . . . . . 5206 1 503 . 1 1 49 49 LYS HD2 H 1 1.73 0.02 . 1 . . . . . . . . 5206 1 504 . 1 1 49 49 LYS HE2 H 1 3.04 0.02 . 1 . . . . . . . . 5206 1 505 . 1 1 49 49 LYS C C 13 175.92 0.05 . 1 . . . . . . . . 5206 1 506 . 1 1 49 49 LYS CA C 13 56.34 0.05 . 1 . . . . . . . . 5206 1 507 . 1 1 49 49 LYS CB C 13 34.35 0.05 . 1 . . . . . . . . 5206 1 508 . 1 1 49 49 LYS CG C 13 24.80 0.05 . 1 . . . . . . . . 5206 1 509 . 1 1 49 49 LYS CD C 13 29.20 0.05 . 1 . . . . . . . . 5206 1 510 . 1 1 49 49 LYS CE C 13 42.00 0.05 . 1 . . . . . . . . 5206 1 511 . 1 1 49 49 LYS N N 15 125.36 0.05 . 1 . . . . . . . . 5206 1 512 . 1 1 50 50 GLU H H 1 7.58 0.02 . 1 . . . . . . . . 5206 1 513 . 1 1 50 50 GLU HA H 1 4.63 0.02 . 1 . . . . . . . . 5206 1 514 . 1 1 50 50 GLU HB2 H 1 2.35 0.02 . 1 . . . . . . . . 5206 1 515 . 1 1 50 50 GLU HB3 H 1 2.02 0.02 . 1 . . . . . . . . 5206 1 516 . 1 1 50 50 GLU HG2 H 1 2.35 0.02 . 1 . . . . . . . . 5206 1 517 . 1 1 50 50 GLU CA C 13 55.49 0.05 . 1 . . . . . . . . 5206 1 518 . 1 1 50 50 GLU CB C 13 31.71 0.05 . 1 . . . . . . . . 5206 1 519 . 1 1 50 50 GLU CG C 13 36.10 0.05 . 1 . . . . . . . . 5206 1 520 . 1 1 50 50 GLU N N 15 118.15 0.05 . 1 . . . . . . . . 5206 1 521 . 1 1 51 51 GLN H H 1 8.98 0.02 . 1 . . . . . . . . 5206 1 522 . 1 1 51 51 GLN HA H 1 3.87 0.02 . 1 . . . . . . . . 5206 1 523 . 1 1 51 51 GLN HB2 H 1 2.24 0.02 . 1 . . . . . . . . 5206 1 524 . 1 1 51 51 GLN HB3 H 1 2.05 0.02 . 1 . . . . . . . . 5206 1 525 . 1 1 51 51 GLN HG2 H 1 2.47 0.02 . 1 . . . . . . . . 5206 1 526 . 1 1 51 51 GLN HE21 H 1 8.01 0.02 . 1 . . . . . . . . 5206 1 527 . 1 1 51 51 GLN HE22 H 1 6.51 0.02 . 1 . . . . . . . . 5206 1 528 . 1 1 51 51 GLN C C 13 176.99 0.05 . 1 . . . . . . . . 5206 1 529 . 1 1 51 51 GLN CA C 13 58.23 0.05 . 1 . . . . . . . . 5206 1 530 . 1 1 51 51 GLN CB C 13 28.41 0.05 . 1 . . . . . . . . 5206 1 531 . 1 1 51 51 GLN CG C 13 33.10 0.05 . 1 . . . . . . . . 5206 1 532 . 1 1 51 51 GLN N N 15 125.10 0.05 . 1 . . . . . . . . 5206 1 533 . 1 1 51 51 GLN NE2 N 15 113.50 0.05 . 1 . . . . . . . . 5206 1 534 . 1 1 52 52 GLU H H 1 9.32 0.02 . 1 . . . . . . . . 5206 1 535 . 1 1 52 52 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . 5206 1 536 . 1 1 52 52 GLU HB2 H 1 2.14 0.02 . 1 . . . . . . . . 5206 1 537 . 1 1 52 52 GLU HB3 H 1 2.04 0.02 . 1 . . . . . . . . 5206 1 538 . 1 1 52 52 GLU HG2 H 1 2.41 0.02 . 1 . . . . . . . . 5206 1 539 . 1 1 52 52 GLU C C 13 178.37 0.05 . 1 . . . . . . . . 5206 1 540 . 1 1 52 52 GLU CA C 13 59.53 0.05 . 1 . . . . . . . . 5206 1 541 . 1 1 52 52 GLU CB C 13 29.18 0.05 . 1 . . . . . . . . 5206 1 542 . 1 1 52 52 GLU CG C 13 36.80 0.05 . 1 . . . . . . . . 5206 1 543 . 1 1 52 52 GLU N N 15 117.25 0.05 . 1 . . . . . . . . 5206 1 544 . 1 1 53 53 VAL H H 1 7.28 0.02 . 1 . . . . . . . . 5206 1 545 . 1 1 53 53 VAL HA H 1 3.81 0.02 . 1 . . . . . . . . 5206 1 546 . 1 1 53 53 VAL HB H 1 2.33 0.02 . 1 . . . . . . . . 5206 1 547 . 1 1 53 53 VAL HG11 H 1 1.16 0.02 . 1 . . . . . . . . 5206 1 548 . 1 1 53 53 VAL HG12 H 1 1.16 0.02 . 1 . . . . . . . . 5206 1 549 . 1 1 53 53 VAL HG13 H 1 1.16 0.02 . 1 . . . . . . . . 5206 1 550 . 1 1 53 53 VAL HG21 H 1 1.06 0.02 . 1 . . . . . . . . 5206 1 551 . 1 1 53 53 VAL HG22 H 1 1.06 0.02 . 1 . . . . . . . . 5206 1 552 . 1 1 53 53 VAL HG23 H 1 1.06 0.02 . 1 . . . . . . . . 5206 1 553 . 1 1 53 53 VAL C C 13 177.40 0.05 . 1 . . . . . . . . 5206 1 554 . 1 1 53 53 VAL CA C 13 65.88 0.05 . 1 . . . . . . . . 5206 1 555 . 1 1 53 53 VAL CB C 13 31.47 0.05 . 1 . . . . . . . . 5206 1 556 . 1 1 53 53 VAL CG1 C 13 22.50 0.05 . 1 . . . . . . . . 5206 1 557 . 1 1 53 53 VAL CG2 C 13 21.20 0.05 . 1 . . . . . . . . 5206 1 558 . 1 1 53 53 VAL N N 15 118.14 0.05 . 1 . . . . . . . . 5206 1 559 . 1 1 54 54 VAL H H 1 7.33 0.02 . 1 . . . . . . . . 5206 1 560 . 1 1 54 54 VAL HA H 1 3.58 0.02 . 1 . . . . . . . . 5206 1 561 . 1 1 54 54 VAL HB H 1 2.23 0.02 . 1 . . . . . . . . 5206 1 562 . 1 1 54 54 VAL HG11 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 563 . 1 1 54 54 VAL HG12 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 564 . 1 1 54 54 VAL HG13 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 565 . 1 1 54 54 VAL HG21 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 566 . 1 1 54 54 VAL HG22 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 567 . 1 1 54 54 VAL HG23 H 1 1.05 0.02 . 1 . . . . . . . . 5206 1 568 . 1 1 54 54 VAL C C 13 177.09 0.05 . 1 . . . . . . . . 5206 1 569 . 1 1 54 54 VAL CA C 13 66.22 0.05 . 1 . . . . . . . . 5206 1 570 . 1 1 54 54 VAL CB C 13 31.45 0.05 . 1 . . . . . . . . 5206 1 571 . 1 1 54 54 VAL CG1 C 13 23.30 0.05 . 1 . . . . . . . . 5206 1 572 . 1 1 54 54 VAL CG2 C 13 21.40 0.05 . 1 . . . . . . . . 5206 1 573 . 1 1 54 54 VAL N N 15 119.09 0.05 . 1 . . . . . . . . 5206 1 574 . 1 1 55 55 ASP H H 1 8.41 0.02 . 1 . . . . . . . . 5206 1 575 . 1 1 55 55 ASP HA H 1 4.21 0.02 . 1 . . . . . . . . 5206 1 576 . 1 1 55 55 ASP HB2 H 1 2.84 0.02 . 1 . . . . . . . . 5206 1 577 . 1 1 55 55 ASP HB3 H 1 2.74 0.02 . 1 . . . . . . . . 5206 1 578 . 1 1 55 55 ASP C C 13 178.48 0.05 . 1 . . . . . . . . 5206 1 579 . 1 1 55 55 ASP CA C 13 57.82 0.05 . 1 . . . . . . . . 5206 1 580 . 1 1 55 55 ASP CB C 13 39.86 0.05 . 1 . . . . . . . . 5206 1 581 . 1 1 55 55 ASP N N 15 120.28 0.05 . 1 . . . . . . . . 5206 1 582 . 1 1 56 56 LYS H H 1 7.64 0.02 . 1 . . . . . . . . 5206 1 583 . 1 1 56 56 LYS HA H 1 4.16 0.02 . 1 . . . . . . . . 5206 1 584 . 1 1 56 56 LYS HB2 H 1 2.05 0.02 . 1 . . . . . . . . 5206 1 585 . 1 1 56 56 LYS HG2 H 1 1.61 0.02 . 1 . . . . . . . . 5206 1 586 . 1 1 56 56 LYS HD2 H 1 1.77 0.02 . 1 . . . . . . . . 5206 1 587 . 1 1 56 56 LYS HD3 H 1 1.60 0.02 . 1 . . . . . . . . 5206 1 588 . 1 1 56 56 LYS HE2 H 1 3.03 0.02 . 1 . . . . . . . . 5206 1 589 . 1 1 56 56 LYS C C 13 179.48 0.05 . 1 . . . . . . . . 5206 1 590 . 1 1 56 56 LYS CA C 13 58.41 0.05 . 1 . . . . . . . . 5206 1 591 . 1 1 56 56 LYS CB C 13 31.94 0.05 . 1 . . . . . . . . 5206 1 592 . 1 1 56 56 LYS CG C 13 24.70 0.05 . 1 . . . . . . . . 5206 1 593 . 1 1 56 56 LYS CD C 13 28.50 0.05 . 1 . . . . . . . . 5206 1 594 . 1 1 56 56 LYS CE C 13 41.90 0.05 . 1 . . . . . . . . 5206 1 595 . 1 1 56 56 LYS N N 15 120.50 0.05 . 1 . . . . . . . . 5206 1 596 . 1 1 57 57 VAL H H 1 8.49 0.02 . 1 . . . . . . . . 5206 1 597 . 1 1 57 57 VAL HA H 1 3.56 0.02 . 1 . . . . . . . . 5206 1 598 . 1 1 57 57 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . 5206 1 599 . 1 1 57 57 VAL HG11 H 1 1.07 0.02 . 1 . . . . . . . . 5206 1 600 . 1 1 57 57 VAL HG12 H 1 1.07 0.02 . 1 . . . . . . . . 5206 1 601 . 1 1 57 57 VAL HG13 H 1 1.07 0.02 . 1 . . . . . . . . 5206 1 602 . 1 1 57 57 VAL HG21 H 1 0.74 0.02 . 1 . . . . . . . . 5206 1 603 . 1 1 57 57 VAL HG22 H 1 0.74 0.02 . 1 . . . . . . . . 5206 1 604 . 1 1 57 57 VAL HG23 H 1 0.74 0.02 . 1 . . . . . . . . 5206 1 605 . 1 1 57 57 VAL C C 13 178.08 0.05 . 1 . . . . . . . . 5206 1 606 . 1 1 57 57 VAL CA C 13 66.84 0.05 . 1 . . . . . . . . 5206 1 607 . 1 1 57 57 VAL CB C 13 31.62 0.05 . 1 . . . . . . . . 5206 1 608 . 1 1 57 57 VAL CG1 C 13 22.20 0.05 . 1 . . . . . . . . 5206 1 609 . 1 1 57 57 VAL CG2 C 13 21.40 0.05 . 1 . . . . . . . . 5206 1 610 . 1 1 57 57 VAL N N 15 122.26 0.05 . 1 . . . . . . . . 5206 1 611 . 1 1 58 58 MET H H 1 8.50 0.02 . 1 . . . . . . . . 5206 1 612 . 1 1 58 58 MET HA H 1 4.24 0.02 . 1 . . . . . . . . 5206 1 613 . 1 1 58 58 MET HB2 H 1 2.20 0.02 . 1 . . . . . . . . 5206 1 614 . 1 1 58 58 MET HB3 H 1 1.85 0.02 . 1 . . . . . . . . 5206 1 615 . 1 1 58 58 MET HG2 H 1 2.49 0.02 . 1 . . . . . . . . 5206 1 616 . 1 1 58 58 MET HE1 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 617 . 1 1 58 58 MET HE2 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 618 . 1 1 58 58 MET HE3 H 1 2.01 0.02 . 1 . . . . . . . . 5206 1 619 . 1 1 58 58 MET C C 13 177.10 0.05 . 1 . . . . . . . . 5206 1 620 . 1 1 58 58 MET CA C 13 57.74 0.05 . 1 . . . . . . . . 5206 1 621 . 1 1 58 58 MET CB C 13 30.84 0.05 . 1 . . . . . . . . 5206 1 622 . 1 1 58 58 MET CE C 13 18.10 0.05 . 1 . . . . . . . . 5206 1 623 . 1 1 58 58 MET N N 15 118.15 0.05 . 1 . . . . . . . . 5206 1 624 . 1 1 59 59 GLU H H 1 8.10 0.02 . 1 . . . . . . . . 5206 1 625 . 1 1 59 59 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . 5206 1 626 . 1 1 59 59 GLU HB2 H 1 2.19 0.02 . 1 . . . . . . . . 5206 1 627 . 1 1 59 59 GLU HG2 H 1 2.46 0.02 . 1 . . . . . . . . 5206 1 628 . 1 1 59 59 GLU HG3 H 1 2.35 0.02 . 1 . . . . . . . . 5206 1 629 . 1 1 59 59 GLU C C 13 178.45 0.05 . 1 . . . . . . . . 5206 1 630 . 1 1 59 59 GLU CA C 13 59.10 0.05 . 1 . . . . . . . . 5206 1 631 . 1 1 59 59 GLU CB C 13 29.63 0.05 . 1 . . . . . . . . 5206 1 632 . 1 1 59 59 GLU CG C 13 36.40 0.05 . 1 . . . . . . . . 5206 1 633 . 1 1 59 59 GLU N N 15 117.22 0.05 . 1 . . . . . . . . 5206 1 634 . 1 1 60 60 THR H H 1 7.69 0.02 . 1 . . . . . . . . 5206 1 635 . 1 1 60 60 THR HA H 1 4.03 0.02 . 1 . . . . . . . . 5206 1 636 . 1 1 60 60 THR HB H 1 4.46 0.02 . 1 . . . . . . . . 5206 1 637 . 1 1 60 60 THR HG21 H 1 1.32 0.02 . 1 . . . . . . . . 5206 1 638 . 1 1 60 60 THR HG22 H 1 1.32 0.02 . 1 . . . . . . . . 5206 1 639 . 1 1 60 60 THR HG23 H 1 1.32 0.02 . 1 . . . . . . . . 5206 1 640 . 1 1 60 60 THR C C 13 175.10 0.05 . 1 . . . . . . . . 5206 1 641 . 1 1 60 60 THR CA C 13 65.98 0.05 . 1 . . . . . . . . 5206 1 642 . 1 1 60 60 THR CB C 13 68.71 0.05 . 1 . . . . . . . . 5206 1 643 . 1 1 60 60 THR CG2 C 13 20.90 0.05 . 1 . . . . . . . . 5206 1 644 . 1 1 60 60 THR N N 15 113.90 0.05 . 1 . . . . . . . . 5206 1 645 . 1 1 61 61 LEU H H 1 7.81 0.02 . 1 . . . . . . . . 5206 1 646 . 1 1 61 61 LEU HA H 1 4.32 0.02 . 1 . . . . . . . . 5206 1 647 . 1 1 61 61 LEU HB2 H 1 1.71 0.02 . 1 . . . . . . . . 5206 1 648 . 1 1 61 61 LEU HB3 H 1 1.55 0.02 . 1 . . . . . . . . 5206 1 649 . 1 1 61 61 LEU HG H 1 1.99 0.02 . 1 . . . . . . . . 5206 1 650 . 1 1 61 61 LEU HD11 H 1 0.84 0.02 . 1 . . . . . . . . 5206 1 651 . 1 1 61 61 LEU HD12 H 1 0.84 0.02 . 1 . . . . . . . . 5206 1 652 . 1 1 61 61 LEU HD13 H 1 0.84 0.02 . 1 . . . . . . . . 5206 1 653 . 1 1 61 61 LEU HD21 H 1 0.61 0.02 . 1 . . . . . . . . 5206 1 654 . 1 1 61 61 LEU HD22 H 1 0.61 0.02 . 1 . . . . . . . . 5206 1 655 . 1 1 61 61 LEU HD23 H 1 0.61 0.02 . 1 . . . . . . . . 5206 1 656 . 1 1 61 61 LEU C C 13 177.87 0.05 . 1 . . . . . . . . 5206 1 657 . 1 1 61 61 LEU CA C 13 56.01 0.05 . 1 . . . . . . . . 5206 1 658 . 1 1 61 61 LEU CB C 13 43.17 0.05 . 1 . . . . . . . . 5206 1 659 . 1 1 61 61 LEU CG C 13 26.70 0.05 . 1 . . . . . . . . 5206 1 660 . 1 1 61 61 LEU CD1 C 13 22.40 0.05 . 1 . . . . . . . . 5206 1 661 . 1 1 61 61 LEU CD2 C 13 24.80 0.05 . 1 . . . . . . . . 5206 1 662 . 1 1 61 61 LEU N N 15 119.62 0.05 . 1 . . . . . . . . 5206 1 663 . 1 1 62 62 ASP H H 1 8.14 0.02 . 1 . . . . . . . . 5206 1 664 . 1 1 62 62 ASP HA H 1 4.54 0.02 . 1 . . . . . . . . 5206 1 665 . 1 1 62 62 ASP HB2 H 1 2.87 0.02 . 1 . . . . . . . . 5206 1 666 . 1 1 62 62 ASP HB3 H 1 2.49 0.02 . 1 . . . . . . . . 5206 1 667 . 1 1 62 62 ASP C C 13 176.13 0.05 . 1 . . . . . . . . 5206 1 668 . 1 1 62 62 ASP CA C 13 54.32 0.05 . 1 . . . . . . . . 5206 1 669 . 1 1 62 62 ASP CB C 13 40.26 0.05 . 1 . . . . . . . . 5206 1 670 . 1 1 62 62 ASP N N 15 116.30 0.05 . 1 . . . . . . . . 5206 1 671 . 1 1 63 63 ASN H H 1 9.19 0.02 . 1 . . . . . . . . 5206 1 672 . 1 1 63 63 ASN HA H 1 4.79 0.02 . 1 . . . . . . . . 5206 1 673 . 1 1 63 63 ASN HB2 H 1 2.94 0.02 . 1 . . . . . . . . 5206 1 674 . 1 1 63 63 ASN HD21 H 1 7.70 0.02 . 1 . . . . . . . . 5206 1 675 . 1 1 63 63 ASN HD22 H 1 6.87 0.02 . 1 . . . . . . . . 5206 1 676 . 1 1 63 63 ASN C C 13 176.16 0.05 . 1 . . . . . . . . 5206 1 677 . 1 1 63 63 ASN CA C 13 54.51 0.05 . 1 . . . . . . . . 5206 1 678 . 1 1 63 63 ASN CB C 13 40.45 0.05 . 1 . . . . . . . . 5206 1 679 . 1 1 63 63 ASN N N 15 126.97 0.05 . 1 . . . . . . . . 5206 1 680 . 1 1 63 63 ASN ND2 N 15 112.20 0.05 . 1 . . . . . . . . 5206 1 681 . 1 1 64 64 ASP H H 1 8.37 0.02 . 1 . . . . . . . . 5206 1 682 . 1 1 64 64 ASP HA H 1 4.71 0.02 . 1 . . . . . . . . 5206 1 683 . 1 1 64 64 ASP HB2 H 1 3.09 0.02 . 1 . . . . . . . . 5206 1 684 . 1 1 64 64 ASP HB3 H 1 2.70 0.02 . 1 . . . . . . . . 5206 1 685 . 1 1 64 64 ASP C C 13 177.80 0.05 . 1 . . . . . . . . 5206 1 686 . 1 1 64 64 ASP CA C 13 53.28 0.05 . 1 . . . . . . . . 5206 1 687 . 1 1 64 64 ASP CB C 13 39.96 0.05 . 1 . . . . . . . . 5206 1 688 . 1 1 64 64 ASP N N 15 116.60 0.05 . 1 . . . . . . . . 5206 1 689 . 1 1 65 65 GLY H H 1 7.75 0.02 . 1 . . . . . . . . 5206 1 690 . 1 1 65 65 GLY HA2 H 1 4.04 0.02 . 1 . . . . . . . . 5206 1 691 . 1 1 65 65 GLY HA3 H 1 3.87 0.02 . 1 . . . . . . . . 5206 1 692 . 1 1 65 65 GLY C C 13 175.07 0.05 . 1 . . . . . . . . 5206 1 693 . 1 1 65 65 GLY CA C 13 47.43 0.05 . 1 . . . . . . . . 5206 1 694 . 1 1 65 65 GLY N N 15 108.88 0.05 . 1 . . . . . . . . 5206 1 695 . 1 1 66 66 ASP H H 1 8.42 0.02 . 1 . . . . . . . . 5206 1 696 . 1 1 66 66 ASP HA H 1 4.56 0.02 . 1 . . . . . . . . 5206 1 697 . 1 1 66 66 ASP HB2 H 1 3.12 0.02 . 1 . . . . . . . . 5206 1 698 . 1 1 66 66 ASP HB3 H 1 2.65 0.02 . 1 . . . . . . . . 5206 1 699 . 1 1 66 66 ASP C C 13 177.23 0.05 . 1 . . . . . . . . 5206 1 700 . 1 1 66 66 ASP CA C 13 53.63 0.05 . 1 . . . . . . . . 5206 1 701 . 1 1 66 66 ASP CB C 13 40.14 0.05 . 1 . . . . . . . . 5206 1 702 . 1 1 66 66 ASP N N 15 120.45 0.05 . 1 . . . . . . . . 5206 1 703 . 1 1 67 67 GLY H H 1 10.12 0.02 . 1 . . . . . . . . 5206 1 704 . 1 1 67 67 GLY HA2 H 1 4.10 0.02 . 1 . . . . . . . . 5206 1 705 . 1 1 67 67 GLY HA3 H 1 3.48 0.02 . 1 . . . . . . . . 5206 1 706 . 1 1 67 67 GLY C C 13 172.57 0.05 . 1 . . . . . . . . 5206 1 707 . 1 1 67 67 GLY CA C 13 45.78 0.05 . 1 . . . . . . . . 5206 1 708 . 1 1 67 67 GLY N N 15 113.06 0.05 . 1 . . . . . . . . 5206 1 709 . 1 1 68 68 GLU H H 1 7.95 0.02 . 1 . . . . . . . . 5206 1 710 . 1 1 68 68 GLU HA H 1 4.82 0.02 . 1 . . . . . . . . 5206 1 711 . 1 1 68 68 GLU HB2 H 1 2.21 0.02 . 1 . . . . . . . . 5206 1 712 . 1 1 68 68 GLU HB3 H 1 1.50 0.02 . 1 . . . . . . . . 5206 1 713 . 1 1 68 68 GLU HG2 H 1 2.09 0.02 . 1 . . . . . . . . 5206 1 714 . 1 1 68 68 GLU C C 13 175.08 0.05 . 1 . . . . . . . . 5206 1 715 . 1 1 68 68 GLU CA C 13 55.16 0.05 . 1 . . . . . . . . 5206 1 716 . 1 1 68 68 GLU CB C 13 34.33 0.05 . 1 . . . . . . . . 5206 1 717 . 1 1 68 68 GLU CG C 13 36.90 0.05 . 1 . . . . . . . . 5206 1 718 . 1 1 68 68 GLU N N 15 118.14 0.05 . 1 . . . . . . . . 5206 1 719 . 1 1 69 69 CYS H H 1 9.51 0.02 . 1 . . . . . . . . 5206 1 720 . 1 1 69 69 CYS HA H 1 5.73 0.02 . 1 . . . . . . . . 5206 1 721 . 1 1 69 69 CYS HB2 H 1 3.31 0.02 . 1 . . . . . . . . 5206 1 722 . 1 1 69 69 CYS HB3 H 1 2.50 0.02 . 1 . . . . . . . . 5206 1 723 . 1 1 69 69 CYS C C 13 174.64 0.05 . 1 . . . . . . . . 5206 1 724 . 1 1 69 69 CYS CA C 13 56.72 0.05 . 1 . . . . . . . . 5206 1 725 . 1 1 69 69 CYS CB C 13 27.76 0.05 . 1 . . . . . . . . 5206 1 726 . 1 1 69 69 CYS N N 15 124.56 0.05 . 1 . . . . . . . . 5206 1 727 . 1 1 70 70 ASP H H 1 10.01 0.02 . 1 . . . . . . . . 5206 1 728 . 1 1 70 70 ASP HA H 1 5.19 0.02 . 1 . . . . . . . . 5206 1 729 . 1 1 70 70 ASP HB2 H 1 3.62 0.02 . 1 . . . . . . . . 5206 1 730 . 1 1 70 70 ASP HB3 H 1 2.98 0.02 . 1 . . . . . . . . 5206 1 731 . 1 1 70 70 ASP C C 13 175.46 0.05 . 1 . . . . . . . . 5206 1 732 . 1 1 70 70 ASP CA C 13 53.04 0.05 . 1 . . . . . . . . 5206 1 733 . 1 1 70 70 ASP CB C 13 40.58 0.05 . 1 . . . . . . . . 5206 1 734 . 1 1 70 70 ASP N N 15 131.68 0.05 . 1 . . . . . . . . 5206 1 735 . 1 1 71 71 PHE H H 1 9.02 0.02 . 1 . . . . . . . . 5206 1 736 . 1 1 71 71 PHE HA H 1 3.20 0.02 . 1 . . . . . . . . 5206 1 737 . 1 1 71 71 PHE HB2 H 1 2.49 0.02 . 1 . . . . . . . . 5206 1 738 . 1 1 71 71 PHE HB3 H 1 2.37 0.02 . 1 . . . . . . . . 5206 1 739 . 1 1 71 71 PHE HD1 H 1 6.14 0.02 . 1 . . . . . . . . 5206 1 740 . 1 1 71 71 PHE HE1 H 1 6.94 0.02 . 1 . . . . . . . . 5206 1 741 . 1 1 71 71 PHE HZ H 1 7.41 0.02 . 1 . . . . . . . . 5206 1 742 . 1 1 71 71 PHE C C 13 176.68 0.05 . 1 . . . . . . . . 5206 1 743 . 1 1 71 71 PHE CA C 13 62.95 0.05 . 1 . . . . . . . . 5206 1 744 . 1 1 71 71 PHE CB C 13 39.25 0.05 . 1 . . . . . . . . 5206 1 745 . 1 1 71 71 PHE N N 15 118.17 0.05 . 1 . . . . . . . . 5206 1 746 . 1 1 72 72 GLN H H 1 7.95 0.02 . 1 . . . . . . . . 5206 1 747 . 1 1 72 72 GLN HA H 1 3.73 0.02 . 1 . . . . . . . . 5206 1 748 . 1 1 72 72 GLN HB2 H 1 2.25 0.02 . 1 . . . . . . . . 5206 1 749 . 1 1 72 72 GLN HG2 H 1 2.48 0.02 . 1 . . . . . . . . 5206 1 750 . 1 1 72 72 GLN HE21 H 1 7.57 0.02 . 1 . . . . . . . . 5206 1 751 . 1 1 72 72 GLN HE22 H 1 6.87 0.02 . 1 . . . . . . . . 5206 1 752 . 1 1 72 72 GLN C C 13 179.45 0.05 . 1 . . . . . . . . 5206 1 753 . 1 1 72 72 GLN CA C 13 59.63 0.05 . 1 . . . . . . . . 5206 1 754 . 1 1 72 72 GLN CB C 13 28.28 0.05 . 1 . . . . . . . . 5206 1 755 . 1 1 72 72 GLN CG C 13 34.60 0.05 . 1 . . . . . . . . 5206 1 756 . 1 1 72 72 GLN N N 15 118.61 0.05 . 1 . . . . . . . . 5206 1 757 . 1 1 72 72 GLN NE2 N 15 112.10 0.05 . 1 . . . . . . . . 5206 1 758 . 1 1 73 73 GLU H H 1 8.94 0.02 . 1 . . . . . . . . 5206 1 759 . 1 1 73 73 GLU HA H 1 4.15 0.02 . 1 . . . . . . . . 5206 1 760 . 1 1 73 73 GLU HB2 H 1 2.23 0.02 . 1 . . . . . . . . 5206 1 761 . 1 1 73 73 GLU HG2 H 1 2.90 0.02 . 1 . . . . . . . . 5206 1 762 . 1 1 73 73 GLU HG3 H 1 2.60 0.02 . 1 . . . . . . . . 5206 1 763 . 1 1 73 73 GLU C C 13 179.57 0.05 . 1 . . . . . . . . 5206 1 764 . 1 1 73 73 GLU CA C 13 58.46 0.05 . 1 . . . . . . . . 5206 1 765 . 1 1 73 73 GLU CB C 13 29.89 0.05 . 1 . . . . . . . . 5206 1 766 . 1 1 73 73 GLU CG C 13 37.60 0.05 . 1 . . . . . . . . 5206 1 767 . 1 1 73 73 GLU N N 15 122.33 0.05 . 1 . . . . . . . . 5206 1 768 . 1 1 74 74 PHE H H 1 8.81 0.02 . 1 . . . . . . . . 5206 1 769 . 1 1 74 74 PHE HA H 1 4.20 0.02 . 1 . . . . . . . . 5206 1 770 . 1 1 74 74 PHE HB2 H 1 3.23 0.02 . 1 . . . . . . . . 5206 1 771 . 1 1 74 74 PHE HB3 H 1 3.00 0.02 . 1 . . . . . . . . 5206 1 772 . 1 1 74 74 PHE C C 13 176.77 0.05 . 1 . . . . . . . . 5206 1 773 . 1 1 74 74 PHE CA C 13 60.40 0.05 . 1 . . . . . . . . 5206 1 774 . 1 1 74 74 PHE CB C 13 39.37 0.05 . 1 . . . . . . . . 5206 1 775 . 1 1 74 74 PHE N N 15 122.31 0.05 . 1 . . . . . . . . 5206 1 776 . 1 1 75 75 MET H H 1 8.35 0.02 . 1 . . . . . . . . 5206 1 777 . 1 1 75 75 MET HA H 1 4.06 0.02 . 1 . . . . . . . . 5206 1 778 . 1 1 75 75 MET C C 13 178.77 0.05 . 1 . . . . . . . . 5206 1 779 . 1 1 75 75 MET CA C 13 55.86 0.05 . 1 . . . . . . . . 5206 1 780 . 1 1 75 75 MET CB C 13 30.09 0.05 . 1 . . . . . . . . 5206 1 781 . 1 1 75 75 MET N N 15 119.52 0.05 . 1 . . . . . . . . 5206 1 782 . 1 1 76 76 ALA H H 1 7.57 0.02 . 1 . . . . . . . . 5206 1 783 . 1 1 76 76 ALA HA H 1 4.08 0.02 . 1 . . . . . . . . 5206 1 784 . 1 1 76 76 ALA HB1 H 1 1.56 0.02 . 1 . . . . . . . . 5206 1 785 . 1 1 76 76 ALA HB2 H 1 1.56 0.02 . 1 . . . . . . . . 5206 1 786 . 1 1 76 76 ALA HB3 H 1 1.56 0.02 . 1 . . . . . . . . 5206 1 787 . 1 1 76 76 ALA C C 13 180.00 0.05 . 1 . . . . . . . . 5206 1 788 . 1 1 76 76 ALA CA C 13 55.47 0.05 . 1 . . . . . . . . 5206 1 789 . 1 1 76 76 ALA CB C 13 17.65 0.05 . 1 . . . . . . . . 5206 1 790 . 1 1 76 76 ALA N N 15 122.60 0.05 . 1 . . . . . . . . 5206 1 791 . 1 1 77 77 PHE H H 1 7.50 0.02 . 1 . . . . . . . . 5206 1 792 . 1 1 77 77 PHE HA H 1 4.43 0.02 . 1 . . . . . . . . 5206 1 793 . 1 1 77 77 PHE HB2 H 1 3.48 0.02 . 1 . . . . . . . . 5206 1 794 . 1 1 77 77 PHE HB3 H 1 3.34 0.02 . 1 . . . . . . . . 5206 1 795 . 1 1 77 77 PHE C C 13 176.47 0.05 . 1 . . . . . . . . 5206 1 796 . 1 1 77 77 PHE CA C 13 59.73 0.05 . 1 . . . . . . . . 5206 1 797 . 1 1 77 77 PHE CB C 13 38.51 0.05 . 1 . . . . . . . . 5206 1 798 . 1 1 77 77 PHE N N 15 120.89 0.05 . 1 . . . . . . . . 5206 1 799 . 1 1 78 78 VAL H H 1 8.50 0.02 . 1 . . . . . . . . 5206 1 800 . 1 1 78 78 VAL HA H 1 2.98 0.02 . 1 . . . . . . . . 5206 1 801 . 1 1 78 78 VAL HB H 1 1.93 0.02 . 1 . . . . . . . . 5206 1 802 . 1 1 78 78 VAL HG11 H 1 0.72 0.02 . 1 . . . . . . . . 5206 1 803 . 1 1 78 78 VAL HG12 H 1 0.72 0.02 . 1 . . . . . . . . 5206 1 804 . 1 1 78 78 VAL HG13 H 1 0.72 0.02 . 1 . . . . . . . . 5206 1 805 . 1 1 78 78 VAL HG21 H 1 0.34 0.02 . 1 . . . . . . . . 5206 1 806 . 1 1 78 78 VAL HG22 H 1 0.34 0.02 . 1 . . . . . . . . 5206 1 807 . 1 1 78 78 VAL HG23 H 1 0.34 0.02 . 1 . . . . . . . . 5206 1 808 . 1 1 78 78 VAL C C 13 179.59 0.05 . 1 . . . . . . . . 5206 1 809 . 1 1 78 78 VAL CA C 13 66.66 0.05 . 1 . . . . . . . . 5206 1 810 . 1 1 78 78 VAL CB C 13 31.32 0.05 . 1 . . . . . . . . 5206 1 811 . 1 1 78 78 VAL CG1 C 13 20.60 0.05 . 1 . . . . . . . . 5206 1 812 . 1 1 78 78 VAL CG2 C 13 23.20 0.05 . 1 . . . . . . . . 5206 1 813 . 1 1 78 78 VAL N N 15 119.55 0.05 . 1 . . . . . . . . 5206 1 814 . 1 1 79 79 ALA H H 1 8.56 0.02 . 1 . . . . . . . . 5206 1 815 . 1 1 79 79 ALA HA H 1 3.93 0.02 . 1 . . . . . . . . 5206 1 816 . 1 1 79 79 ALA HB1 H 1 1.42 0.02 . 1 . . . . . . . . 5206 1 817 . 1 1 79 79 ALA HB2 H 1 1.42 0.02 . 1 . . . . . . . . 5206 1 818 . 1 1 79 79 ALA HB3 H 1 1.42 0.02 . 1 . . . . . . . . 5206 1 819 . 1 1 79 79 ALA C C 13 179.30 0.05 . 1 . . . . . . . . 5206 1 820 . 1 1 79 79 ALA CA C 13 55.86 0.05 . 1 . . . . . . . . 5206 1 821 . 1 1 79 79 ALA CB C 13 17.97 0.05 . 1 . . . . . . . . 5206 1 822 . 1 1 79 79 ALA N N 15 124.17 0.05 . 1 . . . . . . . . 5206 1 823 . 1 1 80 80 MET H H 1 8.02 0.02 . 1 . . . . . . . . 5206 1 824 . 1 1 80 80 MET HA H 1 4.09 0.02 . 1 . . . . . . . . 5206 1 825 . 1 1 80 80 MET HB2 H 1 2.38 0.02 . 1 . . . . . . . . 5206 1 826 . 1 1 80 80 MET HB3 H 1 2.28 0.02 . 1 . . . . . . . . 5206 1 827 . 1 1 80 80 MET HG2 H 1 2.83 0.02 . 1 . . . . . . . . 5206 1 828 . 1 1 80 80 MET HG3 H 1 2.64 0.02 . 1 . . . . . . . . 5206 1 829 . 1 1 80 80 MET HE1 H 1 2.13 0.02 . 1 . . . . . . . . 5206 1 830 . 1 1 80 80 MET HE2 H 1 2.13 0.02 . 1 . . . . . . . . 5206 1 831 . 1 1 80 80 MET HE3 H 1 2.13 0.02 . 1 . . . . . . . . 5206 1 832 . 1 1 80 80 MET C C 13 178.66 0.05 . 1 . . . . . . . . 5206 1 833 . 1 1 80 80 MET CA C 13 59.59 0.05 . 1 . . . . . . . . 5206 1 834 . 1 1 80 80 MET CB C 13 32.65 0.05 . 1 . . . . . . . . 5206 1 835 . 1 1 80 80 MET CG C 13 31.50 0.05 . 1 . . . . . . . . 5206 1 836 . 1 1 80 80 MET CE C 13 16.80 0.05 . 1 . . . . . . . . 5206 1 837 . 1 1 80 80 MET N N 15 120.91 0.05 . 1 . . . . . . . . 5206 1 838 . 1 1 81 81 VAL H H 1 8.37 0.02 . 1 . . . . . . . . 5206 1 839 . 1 1 81 81 VAL HA H 1 3.52 0.02 . 1 . . . . . . . . 5206 1 840 . 1 1 81 81 VAL HB H 1 1.69 0.02 . 1 . . . . . . . . 5206 1 841 . 1 1 81 81 VAL HG11 H 1 0.80 0.02 . 1 . . . . . . . . 5206 1 842 . 1 1 81 81 VAL HG12 H 1 0.80 0.02 . 1 . . . . . . . . 5206 1 843 . 1 1 81 81 VAL HG13 H 1 0.80 0.02 . 1 . . . . . . . . 5206 1 844 . 1 1 81 81 VAL HG21 H 1 0.46 0.02 . 1 . . . . . . . . 5206 1 845 . 1 1 81 81 VAL HG22 H 1 0.46 0.02 . 1 . . . . . . . . 5206 1 846 . 1 1 81 81 VAL HG23 H 1 0.46 0.02 . 1 . . . . . . . . 5206 1 847 . 1 1 81 81 VAL CA C 13 66.44 0.05 . 1 . . . . . . . . 5206 1 848 . 1 1 81 81 VAL CB C 13 31.84 0.05 . 1 . . . . . . . . 5206 1 849 . 1 1 81 81 VAL CG1 C 13 22.20 0.05 . 1 . . . . . . . . 5206 1 850 . 1 1 81 81 VAL CG2 C 13 22.20 0.05 . 1 . . . . . . . . 5206 1 851 . 1 1 81 81 VAL N N 15 120.13 0.05 . 1 . . . . . . . . 5206 1 852 . 1 1 82 82 THR H H 1 8.67 0.02 . 1 . . . . . . . . 5206 1 853 . 1 1 82 82 THR HA H 1 4.27 0.02 . 1 . . . . . . . . 5206 1 854 . 1 1 82 82 THR HB H 1 4.27 0.02 . 1 . . . . . . . . 5206 1 855 . 1 1 82 82 THR HG21 H 1 1.52 0.02 . 1 . . . . . . . . 5206 1 856 . 1 1 82 82 THR HG22 H 1 1.52 0.02 . 1 . . . . . . . . 5206 1 857 . 1 1 82 82 THR HG23 H 1 1.52 0.02 . 1 . . . . . . . . 5206 1 858 . 1 1 82 82 THR CA C 13 68.35 0.05 . 1 . . . . . . . . 5206 1 859 . 1 1 82 82 THR CB C 13 68.73 0.05 . 1 . . . . . . . . 5206 1 860 . 1 1 82 82 THR CG2 C 13 23.00 0.05 . 1 . . . . . . . . 5206 1 861 . 1 1 82 82 THR N N 15 116.74 0.05 . 1 . . . . . . . . 5206 1 862 . 1 1 83 83 THR H H 1 8.12 0.02 . 1 . . . . . . . . 5206 1 863 . 1 1 83 83 THR HA H 1 4.05 0.02 . 1 . . . . . . . . 5206 1 864 . 1 1 83 83 THR HB H 1 4.41 0.02 . 1 . . . . . . . . 5206 1 865 . 1 1 83 83 THR HG21 H 1 1.35 0.02 . 1 . . . . . . . . 5206 1 866 . 1 1 83 83 THR HG22 H 1 1.35 0.02 . 1 . . . . . . . . 5206 1 867 . 1 1 83 83 THR HG23 H 1 1.35 0.02 . 1 . . . . . . . . 5206 1 868 . 1 1 83 83 THR C C 13 176.24 0.05 . 1 . . . . . . . . 5206 1 869 . 1 1 83 83 THR CA C 13 67.64 0.05 . 1 . . . . . . . . 5206 1 870 . 1 1 83 83 THR CB C 13 68.36 0.05 . 1 . . . . . . . . 5206 1 871 . 1 1 83 83 THR CG2 C 13 22.00 0.05 . 1 . . . . . . . . 5206 1 872 . 1 1 83 83 THR N N 15 117.23 0.05 . 1 . . . . . . . . 5206 1 873 . 1 1 84 84 ALA H H 1 7.87 0.02 . 1 . . . . . . . . 5206 1 874 . 1 1 84 84 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 5206 1 875 . 1 1 84 84 ALA HB1 H 1 1.57 0.02 . 1 . . . . . . . . 5206 1 876 . 1 1 84 84 ALA HB2 H 1 1.57 0.02 . 1 . . . . . . . . 5206 1 877 . 1 1 84 84 ALA HB3 H 1 1.57 0.02 . 1 . . . . . . . . 5206 1 878 . 1 1 84 84 ALA CA C 13 55.12 0.05 . 1 . . . . . . . . 5206 1 879 . 1 1 84 84 ALA CB C 13 17.79 0.05 . 1 . . . . . . . . 5206 1 880 . 1 1 84 84 ALA N N 15 125.08 0.05 . 1 . . . . . . . . 5206 1 881 . 1 1 85 85 CYS H H 1 8.31 0.02 . 1 . . . . . . . . 5206 1 882 . 1 1 85 85 CYS HA H 1 4.08 0.02 . 1 . . . . . . . . 5206 1 883 . 1 1 85 85 CYS HB2 H 1 2.86 0.02 . 1 . . . . . . . . 5206 1 884 . 1 1 85 85 CYS HB3 H 1 2.67 0.02 . 1 . . . . . . . . 5206 1 885 . 1 1 85 85 CYS CA C 13 62.05 0.05 . 1 . . . . . . . . 5206 1 886 . 1 1 85 85 CYS CB C 13 26.46 0.05 . 1 . . . . . . . . 5206 1 887 . 1 1 85 85 CYS N N 15 116.83 0.05 . 1 . . . . . . . . 5206 1 888 . 1 1 86 86 HIS H H 1 8.25 0.02 . 1 . . . . . . . . 5206 1 889 . 1 1 86 86 HIS HA H 1 4.07 0.02 . 1 . . . . . . . . 5206 1 890 . 1 1 86 86 HIS HB2 H 1 3.24 0.02 . 1 . . . . . . . . 5206 1 891 . 1 1 86 86 HIS HB3 H 1 2.79 0.02 . 1 . . . . . . . . 5206 1 892 . 1 1 86 86 HIS C C 13 176.09 0.05 . 1 . . . . . . . . 5206 1 893 . 1 1 86 86 HIS CA C 13 59.89 0.05 . 1 . . . . . . . . 5206 1 894 . 1 1 86 86 HIS CB C 13 29.03 0.05 . 1 . . . . . . . . 5206 1 895 . 1 1 86 86 HIS N N 15 119.21 0.05 . 1 . . . . . . . . 5206 1 896 . 1 1 87 87 GLU H H 1 7.91 0.02 . 1 . . . . . . . . 5206 1 897 . 1 1 87 87 GLU HA H 1 3.91 0.02 . 1 . . . . . . . . 5206 1 898 . 1 1 87 87 GLU HB2 H 1 1.97 0.02 . 1 . . . . . . . . 5206 1 899 . 1 1 87 87 GLU HG2 H 1 2.27 0.02 . 1 . . . . . . . . 5206 1 900 . 1 1 87 87 GLU C C 13 177.66 0.05 . 1 . . . . . . . . 5206 1 901 . 1 1 87 87 GLU CA C 13 58.49 0.05 . 1 . . . . . . . . 5206 1 902 . 1 1 87 87 GLU CB C 13 29.34 0.05 . 1 . . . . . . . . 5206 1 903 . 1 1 87 87 GLU CG C 13 36.30 0.05 . 1 . . . . . . . . 5206 1 904 . 1 1 87 87 GLU N N 15 117.25 0.05 . 1 . . . . . . . . 5206 1 905 . 1 1 88 88 PHE H H 1 7.75 0.02 . 1 . . . . . . . . 5206 1 906 . 1 1 88 88 PHE HA H 1 4.33 0.02 . 1 . . . . . . . . 5206 1 907 . 1 1 88 88 PHE HB2 H 1 2.97 0.02 . 1 . . . . . . . . 5206 1 908 . 1 1 88 88 PHE HD1 H 1 6.95 0.02 . 1 . . . . . . . . 5206 1 909 . 1 1 88 88 PHE C C 13 176.59 0.05 . 1 . . . . . . . . 5206 1 910 . 1 1 88 88 PHE CA C 13 59.21 0.05 . 1 . . . . . . . . 5206 1 911 . 1 1 88 88 PHE CB C 13 38.98 0.05 . 1 . . . . . . . . 5206 1 912 . 1 1 88 88 PHE N N 15 117.69 0.05 . 1 . . . . . . . . 5206 1 913 . 1 1 89 89 PHE H H 1 7.85 0.02 . 1 . . . . . . . . 5206 1 914 . 1 1 89 89 PHE HA H 1 4.43 0.02 . 1 . . . . . . . . 5206 1 915 . 1 1 89 89 PHE HB2 H 1 3.23 0.02 . 1 . . . . . . . . 5206 1 916 . 1 1 89 89 PHE HB3 H 1 2.96 0.02 . 1 . . . . . . . . 5206 1 917 . 1 1 89 89 PHE HD1 H 1 7.28 0.02 . 1 . . . . . . . . 5206 1 918 . 1 1 89 89 PHE C C 13 176.04 0.05 . 1 . . . . . . . . 5206 1 919 . 1 1 89 89 PHE CA C 13 58.64 0.05 . 1 . . . . . . . . 5206 1 920 . 1 1 89 89 PHE CB C 13 39.28 0.05 . 1 . . . . . . . . 5206 1 921 . 1 1 89 89 PHE N N 15 117.66 0.05 . 1 . . . . . . . . 5206 1 922 . 1 1 90 90 GLU H H 1 7.78 0.02 . 1 . . . . . . . . 5206 1 923 . 1 1 90 90 GLU HA H 1 4.16 0.02 . 1 . . . . . . . . 5206 1 924 . 1 1 90 90 GLU HB2 H 1 1.93 0.02 . 1 . . . . . . . . 5206 1 925 . 1 1 90 90 GLU HB3 H 1 1.80 0.02 . 1 . . . . . . . . 5206 1 926 . 1 1 90 90 GLU HG2 H 1 2.09 0.02 . 1 . . . . . . . . 5206 1 927 . 1 1 90 90 GLU C C 13 175.60 0.05 . 1 . . . . . . . . 5206 1 928 . 1 1 90 90 GLU CA C 13 56.61 0.05 . 1 . . . . . . . . 5206 1 929 . 1 1 90 90 GLU CB C 13 30.02 0.05 . 1 . . . . . . . . 5206 1 930 . 1 1 90 90 GLU CG C 13 35.90 0.05 . 1 . . . . . . . . 5206 1 931 . 1 1 90 90 GLU N N 15 119.99 0.05 . 1 . . . . . . . . 5206 1 932 . 1 1 91 91 HIS H H 1 7.91 0.02 . 1 . . . . . . . . 5206 1 933 . 1 1 91 91 HIS HA H 1 4.63 0.02 . 1 . . . . . . . . 5206 1 934 . 1 1 91 91 HIS HB2 H 1 3.25 0.02 . 1 . . . . . . . . 5206 1 935 . 1 1 91 91 HIS HB3 H 1 3.20 0.02 . 1 . . . . . . . . 5206 1 936 . 1 1 91 91 HIS C C 13 173.64 0.05 . 1 . . . . . . . . 5206 1 937 . 1 1 91 91 HIS CA C 13 55.22 0.05 . 1 . . . . . . . . 5206 1 938 . 1 1 91 91 HIS CB C 13 29.79 0.05 . 1 . . . . . . . . 5206 1 939 . 1 1 91 91 HIS N N 15 118.98 0.05 . 1 . . . . . . . . 5206 1 940 . 1 1 92 92 GLU H H 1 8.17 0.02 . 1 . . . . . . . . 5206 1 941 . 1 1 92 92 GLU HA H 1 4.12 0.02 . 1 . . . . . . . . 5206 1 942 . 1 1 92 92 GLU HB2 H 1 2.08 0.02 . 1 . . . . . . . . 5206 1 943 . 1 1 92 92 GLU HB3 H 1 1.93 0.02 . 1 . . . . . . . . 5206 1 944 . 1 1 92 92 GLU HG2 H 1 2.26 0.02 . 1 . . . . . . . . 5206 1 945 . 1 1 92 92 GLU CA C 13 58.23 0.05 . 1 . . . . . . . . 5206 1 946 . 1 1 92 92 GLU CB C 13 30.96 0.05 . 1 . . . . . . . . 5206 1 947 . 1 1 92 92 GLU CG C 13 36.60 0.05 . 1 . . . . . . . . 5206 1 948 . 1 1 92 92 GLU N N 15 127.36 0.05 . 1 . . . . . . . . 5206 1 stop_ save_