data_5288 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5288 _Entry.Title ; Assignment of Backbone 1H, 13C, and 15N Resonances of Human Grb7-SH2 Domain in Complex with a Phosphorylated Peptide Ligand ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-14 _Entry.Accession_date 2002-02-14 _Entry.Last_release_date 2002-08-23 _Entry.Original_release_date 2002-08-23 _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 Peter Brescoa . J. . 5288 2 Monika Ivancic . . . 5288 3 Barbara Lyons . A. . 5288 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5288 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 114 5288 '13C chemical shifts' 198 5288 '15N chemical shifts' 114 5288 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 . . 2002-08-23 2002-02-14 original author . 5288 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5288 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22056596 _Citation.DOI . _Citation.PubMed_ID 12061724 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Assignment of Backbone 1H, 13C, and 15N Resonances of Human Grb7-SH2 Domain in Complex with a Phosphorylated Peptide Ligand ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 1 _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 77 _Citation.Page_last 78 _Citation.Year 2002 _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 Peter Brescoa . J. . 5288 1 2 Monika Ivancic . . . 5288 1 3 Barbara Lyons . A . 5288 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cell Signaling' 5288 1 'Growth Factor Receptor Bound' 5288 1 'NMR assignments' 5288 1 Protein 5288 1 'Src homology 2' 5288 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Grb7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Grb7 _Assembly.Entry_ID 5288 _Assembly.ID 1 _Assembly.Name 'Grb7 SH2 domain / phosphorylated peptide complex' _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 'not reported' _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 complex 5288 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 'Grb7 SH2 domain' 1 $Grb7 . . . native . . . . . 5288 1 2 'phosphorylated peptide, pY1139' 2 $pY1139 . . . native . . . . . 5288 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Grb7 SH2 domain / phosphorylated peptide complex' system 5288 1 Grb7 abbreviation 5288 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Grb7:adapter protein, binds RTKs, up-regulated in subset of breast and esophageal cancers.' 5288 1 'Downstream eff. of RTK cell signaling, upreg. in breast and esophageal cancer, involv. in cell spreading and migr.' 5288 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Grb7 _Entity.Sf_category entity _Entity.Sf_framecode Grb7 _Entity.Entry_ID 5288 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'growth factor receptor bound protein 7' _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 ; GSPASGTSLSAAIHRTQLWF HGRISREESQRLIGQQGLVD GLFLVRESQRNPQGFVLSLC HLQKVKHYLILPSEEEGRLY FSMDDGQTRFTDLLQLVEFH QLNRGILPCLLRHCCTRVAL ; _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 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13672 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Grb7 SH2 domain preferentially binds phosphorylated tyrosine ligands containing asparagine in the +2 position subsequent to the tyrosine. ; _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 . . REF XP_001091846 . 'PREDICTED: similar to growth factor receptor-bound protein 7 isoform 3 [Macaca mulatta]' . . . . . 99.17 532 99.16 100.00 4.09e-63 . . . . 5288 1 . . SWISS-PROT Q14451 . 'Growth factor receptor-bound protein 7 (GRB7 adapter protein) (Epidermal growth factor receptor GRB-7) (B47)' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . REF XP_001091612 . 'PREDICTED: similar to growth factor receptor-bound protein 7 isoform 1 [Macaca mulatta]' . . . . . 99.17 532 99.16 100.00 4.09e-63 . . . . 5288 1 . . REF XP_001091728 . 'PREDICTED: similar to growth factor receptor-bound protein 7 isoform 2 [Macaca mulatta]' . . . . . 99.17 532 99.16 100.00 4.09e-63 . . . . 5288 1 . . REF NP_001025173 . 'growth factor receptor-bound protein 7 [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . REF NP_005301 . 'growth factor receptor-bound protein 7 [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . GenBank AAP36681 . 'Homo sapiens growth factor receptor-bound protein 7 [synthetic construct]' . . . . . 98.33 533 100.00 100.00 3.92e-63 . . . . 5288 1 . . GenBank AAX29563 . 'growth factor receptor-bound protein 7 [synthetic construct]' . . . . . 98.33 533 100.00 100.00 3.92e-63 . . . . 5288 1 . . GenBank AAH06535 . 'Growth factor receptor-bound protein 7 [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . GenBank AAP35332 . 'growth factor receptor-bound protein 7 [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . DBJ BAF82804 . 'unnamed protein product [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . GenBank AAG25938 . 'growth factor receptor-bound protein 7 [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.06e-63 . . . . 5288 1 . . DBJ BAD96569 . 'growth factor receptor-bound protein 7 variant [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . DBJ BAD96590 . 'growth factor receptor-bound protein 7 variant [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.09e-63 . . . . 5288 1 . . DBJ BAA07827 . 'GRB-7 SH2 domain protein [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.06e-63 . . . . 5288 1 . . DBJ BAA29059 . 'grb7 protein [Homo sapiens]' . . . . . 98.33 532 100.00 100.00 4.06e-63 . . . . 5288 1 . . PDB 1MW4 . 'Solution Structure Of The Human Grb7-Sh2 Domain In Complex With A 10 Amino Acid Peptide Py1139' . . . . . 100.00 120 100.00 100.00 1.87e-63 . . . . 5288 1 . . PDB 2QMS . 'Crystal Structure Of A Signaling Molecule' . . . . . 100.00 120 100.00 100.00 1.87e-63 . . . . 5288 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'growth factor receptor bound protein 7' common 5288 1 Grb7 abbreviation 5288 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 5288 1 2 . SER . 5288 1 3 . PRO . 5288 1 4 . ALA . 5288 1 5 . SER . 5288 1 6 . GLY . 5288 1 7 . THR . 5288 1 8 . SER . 5288 1 9 . LEU . 5288 1 10 . SER . 5288 1 11 . ALA . 5288 1 12 . ALA . 5288 1 13 . ILE . 5288 1 14 . HIS . 5288 1 15 . ARG . 5288 1 16 . THR . 5288 1 17 . GLN . 5288 1 18 . LEU . 5288 1 19 . TRP . 5288 1 20 . PHE . 5288 1 21 . HIS . 5288 1 22 . GLY . 5288 1 23 . ARG . 5288 1 24 . ILE . 5288 1 25 . SER . 5288 1 26 . ARG . 5288 1 27 . GLU . 5288 1 28 . GLU . 5288 1 29 . SER . 5288 1 30 . GLN . 5288 1 31 . ARG . 5288 1 32 . LEU . 5288 1 33 . ILE . 5288 1 34 . GLY . 5288 1 35 . GLN . 5288 1 36 . GLN . 5288 1 37 . GLY . 5288 1 38 . LEU . 5288 1 39 . VAL . 5288 1 40 . ASP . 5288 1 41 . GLY . 5288 1 42 . LEU . 5288 1 43 . PHE . 5288 1 44 . LEU . 5288 1 45 . VAL . 5288 1 46 . ARG . 5288 1 47 . GLU . 5288 1 48 . SER . 5288 1 49 . GLN . 5288 1 50 . ARG . 5288 1 51 . ASN . 5288 1 52 . PRO . 5288 1 53 . GLN . 5288 1 54 . GLY . 5288 1 55 . PHE . 5288 1 56 . VAL . 5288 1 57 . LEU . 5288 1 58 . SER . 5288 1 59 . LEU . 5288 1 60 . CYS . 5288 1 61 . HIS . 5288 1 62 . LEU . 5288 1 63 . GLN . 5288 1 64 . LYS . 5288 1 65 . VAL . 5288 1 66 . LYS . 5288 1 67 . HIS . 5288 1 68 . TYR . 5288 1 69 . LEU . 5288 1 70 . ILE . 5288 1 71 . LEU . 5288 1 72 . PRO . 5288 1 73 . SER . 5288 1 74 . GLU . 5288 1 75 . GLU . 5288 1 76 . GLU . 5288 1 77 . GLY . 5288 1 78 . ARG . 5288 1 79 . LEU . 5288 1 80 . TYR . 5288 1 81 . PHE . 5288 1 82 . SER . 5288 1 83 . MET . 5288 1 84 . ASP . 5288 1 85 . ASP . 5288 1 86 . GLY . 5288 1 87 . GLN . 5288 1 88 . THR . 5288 1 89 . ARG . 5288 1 90 . PHE . 5288 1 91 . THR . 5288 1 92 . ASP . 5288 1 93 . LEU . 5288 1 94 . LEU . 5288 1 95 . GLN . 5288 1 96 . LEU . 5288 1 97 . VAL . 5288 1 98 . GLU . 5288 1 99 . PHE . 5288 1 100 . HIS . 5288 1 101 . GLN . 5288 1 102 . LEU . 5288 1 103 . ASN . 5288 1 104 . ARG . 5288 1 105 . GLY . 5288 1 106 . ILE . 5288 1 107 . LEU . 5288 1 108 . PRO . 5288 1 109 . CYS . 5288 1 110 . LEU . 5288 1 111 . LEU . 5288 1 112 . ARG . 5288 1 113 . HIS . 5288 1 114 . CYS . 5288 1 115 . CYS . 5288 1 116 . THR . 5288 1 117 . ARG . 5288 1 118 . VAL . 5288 1 119 . ALA . 5288 1 120 . LEU . 5288 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5288 1 . SER 2 2 5288 1 . PRO 3 3 5288 1 . ALA 4 4 5288 1 . SER 5 5 5288 1 . GLY 6 6 5288 1 . THR 7 7 5288 1 . SER 8 8 5288 1 . LEU 9 9 5288 1 . SER 10 10 5288 1 . ALA 11 11 5288 1 . ALA 12 12 5288 1 . ILE 13 13 5288 1 . HIS 14 14 5288 1 . ARG 15 15 5288 1 . THR 16 16 5288 1 . GLN 17 17 5288 1 . LEU 18 18 5288 1 . TRP 19 19 5288 1 . PHE 20 20 5288 1 . HIS 21 21 5288 1 . GLY 22 22 5288 1 . ARG 23 23 5288 1 . ILE 24 24 5288 1 . SER 25 25 5288 1 . ARG 26 26 5288 1 . GLU 27 27 5288 1 . GLU 28 28 5288 1 . SER 29 29 5288 1 . GLN 30 30 5288 1 . ARG 31 31 5288 1 . LEU 32 32 5288 1 . ILE 33 33 5288 1 . GLY 34 34 5288 1 . GLN 35 35 5288 1 . GLN 36 36 5288 1 . GLY 37 37 5288 1 . LEU 38 38 5288 1 . VAL 39 39 5288 1 . ASP 40 40 5288 1 . GLY 41 41 5288 1 . LEU 42 42 5288 1 . PHE 43 43 5288 1 . LEU 44 44 5288 1 . VAL 45 45 5288 1 . ARG 46 46 5288 1 . GLU 47 47 5288 1 . SER 48 48 5288 1 . GLN 49 49 5288 1 . ARG 50 50 5288 1 . ASN 51 51 5288 1 . PRO 52 52 5288 1 . GLN 53 53 5288 1 . GLY 54 54 5288 1 . PHE 55 55 5288 1 . VAL 56 56 5288 1 . LEU 57 57 5288 1 . SER 58 58 5288 1 . LEU 59 59 5288 1 . CYS 60 60 5288 1 . HIS 61 61 5288 1 . LEU 62 62 5288 1 . GLN 63 63 5288 1 . LYS 64 64 5288 1 . VAL 65 65 5288 1 . LYS 66 66 5288 1 . HIS 67 67 5288 1 . TYR 68 68 5288 1 . LEU 69 69 5288 1 . ILE 70 70 5288 1 . LEU 71 71 5288 1 . PRO 72 72 5288 1 . SER 73 73 5288 1 . GLU 74 74 5288 1 . GLU 75 75 5288 1 . GLU 76 76 5288 1 . GLY 77 77 5288 1 . ARG 78 78 5288 1 . LEU 79 79 5288 1 . TYR 80 80 5288 1 . PHE 81 81 5288 1 . SER 82 82 5288 1 . MET 83 83 5288 1 . ASP 84 84 5288 1 . ASP 85 85 5288 1 . GLY 86 86 5288 1 . GLN 87 87 5288 1 . THR 88 88 5288 1 . ARG 89 89 5288 1 . PHE 90 90 5288 1 . THR 91 91 5288 1 . ASP 92 92 5288 1 . LEU 93 93 5288 1 . LEU 94 94 5288 1 . GLN 95 95 5288 1 . LEU 96 96 5288 1 . VAL 97 97 5288 1 . GLU 98 98 5288 1 . PHE 99 99 5288 1 . HIS 100 100 5288 1 . GLN 101 101 5288 1 . LEU 102 102 5288 1 . ASN 103 103 5288 1 . ARG 104 104 5288 1 . GLY 105 105 5288 1 . ILE 106 106 5288 1 . LEU 107 107 5288 1 . PRO 108 108 5288 1 . CYS 109 109 5288 1 . LEU 110 110 5288 1 . LEU 111 111 5288 1 . ARG 112 112 5288 1 . HIS 113 113 5288 1 . CYS 114 114 5288 1 . CYS 115 115 5288 1 . THR 116 116 5288 1 . ARG 117 117 5288 1 . VAL 118 118 5288 1 . ALA 119 119 5288 1 . LEU 120 120 5288 1 stop_ save_ save_pY1139 _Entity.Sf_category entity _Entity.Sf_framecode pY1139 _Entity.Entry_ID 5288 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'phosphorylated peptide, pY1139' _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 X _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 . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'phosphorylated peptide, pY1139' common 5288 2 pY1139 abbreviation 5288 2 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 . PTR . 5288 2 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 . PTR 1 1 5288 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 5288 _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 $Grb7 . 9606 organism . 'Homo sapien' Human . . Eukaryota Metazoa Homo sapien . . . . . . . . . . . . cytoplasm . . . . . . . . 5288 1 2 2 $pY1139 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5288 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 5288 _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 $Grb7 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5288 1 2 2 $pY1139 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5288 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 5288 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _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 Y _Chem_comp.Three_letter_code PTR _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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 Thu Jun 9 11:48:37 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 O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 5288 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 5288 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 5288 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5288 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 5288 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 5288 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 5288 PTR 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 O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 5288 PTR '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5288 PTR 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 N . N . . N . . N 0 . . . . no no . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 5288 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 5288 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 5288 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 5288 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 5288 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 5288 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 5288 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 5288 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 5288 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 5288 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 5288 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 5288 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 5288 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 5288 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 5288 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 5288 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 5288 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 5288 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 5288 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 5288 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 5288 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 5288 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 5288 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 5288 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 5288 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 5288 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 5288 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 5288 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 5288 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 5288 PTR 2 . SING N H no N 2 . 5288 PTR 3 . SING N HN2 no N 3 . 5288 PTR 4 . SING CA C no N 4 . 5288 PTR 5 . SING CA CB no N 5 . 5288 PTR 6 . SING CA HA no N 6 . 5288 PTR 7 . DOUB C O no N 7 . 5288 PTR 8 . SING C OXT no N 8 . 5288 PTR 9 . SING OXT HXT no N 9 . 5288 PTR 10 . SING CB CG no N 10 . 5288 PTR 11 . SING CB HB2 no N 11 . 5288 PTR 12 . SING CB HB3 no N 12 . 5288 PTR 13 . DOUB CG CD1 yes N 13 . 5288 PTR 14 . SING CG CD2 yes N 14 . 5288 PTR 15 . SING CD1 CE1 yes N 15 . 5288 PTR 16 . SING CD1 HD1 no N 16 . 5288 PTR 17 . DOUB CD2 CE2 yes N 17 . 5288 PTR 18 . SING CD2 HD2 no N 18 . 5288 PTR 19 . DOUB CE1 CZ yes N 19 . 5288 PTR 20 . SING CE1 HE1 no N 20 . 5288 PTR 21 . SING CE2 CZ yes N 21 . 5288 PTR 22 . SING CE2 HE2 no N 22 . 5288 PTR 23 . SING CZ OH no N 23 . 5288 PTR 24 . SING OH P no N 24 . 5288 PTR 25 . DOUB P O1P no N 25 . 5288 PTR 26 . SING P O2P no N 26 . 5288 PTR 27 . SING P O3P no N 27 . 5288 PTR 28 . SING O2P HO2P no N 28 . 5288 PTR 29 . SING O3P HO3P no N 29 . 5288 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5288 _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 'growth factor receptor bound protein 7' '[U-98% 13C; U-98% 15N]' . . 1 $Grb7 . . 0.8 . . mM . . . . 5288 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5288 _Sample.ID 2 _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 'growth factor receptor bound protein 7' '[U-98% 13C; U-98% 15N]' . . 1 $Grb7 . . 0.8 . . mM . . . . 5288 2 2 'phosphorylated peptide, pY1139' . . . 2 $pY1139 . . 0.8 . . mM . . . . 5288 2 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 5288 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 0.1 n/a 5288 1 temperature 298 0.2 K 5288 1 stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Software.Sf_category software _Software.Sf_framecode AZARA _Software.Entry_ID 5288 _Software.ID 1 _Software.Name AZARA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5288 1 'assignment analysis' 5288 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 5288 _Software.ID 2 _Software.Name ANSIG _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5288 2 'assignment analysis' 5288 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 5288 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5288 _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 INOVA . 500 . . . 5288 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 5288 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5288 1 2 HNCA . . . . . . . . . . . . . . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5288 1 3 HNCOCA . . . . . . . . . . . . . . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5288 1 4 CBCACONH . . . . . . . . . . . . . . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5288 1 5 HNCACB . . . . . . . . . . . . . . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5288 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 5288 _NMR_spec_expt.ID 1 _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_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5288 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _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 5288 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCOCA _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 5288 _NMR_spec_expt.ID 4 _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5288 _NMR_spec_expt.ID 5 _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_ #################### # 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 5288 _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 5288 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5288 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5288 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 5288 _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 'Chemical shift assignments for residues 1 and 2 were not obtained.' _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 . . 2 $sample_2 . 5288 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 PRO CA C 13 63.5 0.1 . 1 . . . . . . . . 5288 1 2 . 1 1 3 3 PRO CB C 13 32.2 0.1 . 1 . . . . . . . . 5288 1 3 . 1 1 4 4 ALA H H 1 8.51 0.02 . 1 . . . . . . . . 5288 1 4 . 1 1 4 4 ALA CA C 13 52.8 0.1 . 1 . . . . . . . . 5288 1 5 . 1 1 4 4 ALA CB C 13 19.3 0.1 . 1 . . . . . . . . 5288 1 6 . 1 1 4 4 ALA N N 15 126.8 0.05 . 1 . . . . . . . . 5288 1 7 . 1 1 5 5 SER H H 1 8.36 0.02 . 1 . . . . . . . . 5288 1 8 . 1 1 5 5 SER CA C 13 58.6 0.1 . 1 . . . . . . . . 5288 1 9 . 1 1 5 5 SER CB C 13 64.1 0.1 . 1 . . . . . . . . 5288 1 10 . 1 1 5 5 SER N N 15 117.4 0.05 . 1 . . . . . . . . 5288 1 11 . 1 1 6 6 GLY H H 1 8.53 0.02 . 1 . . . . . . . . 5288 1 12 . 1 1 6 6 GLY CA C 13 45.8 0.1 . 1 . . . . . . . . 5288 1 13 . 1 1 6 6 GLY N N 15 113.2 0.05 . 1 . . . . . . . . 5288 1 14 . 1 1 7 7 THR H H 1 8.19 0.02 . 1 . . . . . . . . 5288 1 15 . 1 1 7 7 THR CA C 13 62.1 0.1 . 1 . . . . . . . . 5288 1 16 . 1 1 7 7 THR CB C 13 70.0 0.1 . 1 . . . . . . . . 5288 1 17 . 1 1 7 7 THR N N 15 115.9 0.05 . 1 . . . . . . . . 5288 1 18 . 1 1 8 8 SER H H 1 8.46 0.02 . 1 . . . . . . . . 5288 1 19 . 1 1 8 8 SER CA C 13 58.7 0.1 . 1 . . . . . . . . 5288 1 20 . 1 1 8 8 SER CB C 13 63.8 0.1 . 1 . . . . . . . . 5288 1 21 . 1 1 8 8 SER N N 15 120.7 0.05 . 1 . . . . . . . . 5288 1 22 . 1 1 9 9 LEU H H 1 8.48 0.02 . 1 . . . . . . . . 5288 1 23 . 1 1 9 9 LEU CA C 13 56.3 0.1 . 1 . . . . . . . . 5288 1 24 . 1 1 9 9 LEU CB C 13 42.2 0.1 . 1 . . . . . . . . 5288 1 25 . 1 1 9 9 LEU N N 15 126.9 0.05 . 1 . . . . . . . . 5288 1 26 . 1 1 10 10 SER H H 1 8.33 0.02 . 1 . . . . . . . . 5288 1 27 . 1 1 10 10 SER CA C 13 59.7 0.1 . 1 . . . . . . . . 5288 1 28 . 1 1 10 10 SER CB C 13 63.6 0.1 . 1 . . . . . . . . 5288 1 29 . 1 1 10 10 SER N N 15 117.4 0.05 . 1 . . . . . . . . 5288 1 30 . 1 1 11 11 ALA H H 1 8.18 0.02 . 1 . . . . . . . . 5288 1 31 . 1 1 11 11 ALA CA C 13 53.0 0.1 . 1 . . . . . . . . 5288 1 32 . 1 1 11 11 ALA CB C 13 19.1 0.1 . 1 . . . . . . . . 5288 1 33 . 1 1 11 11 ALA N N 15 126.9 0.05 . 1 . . . . . . . . 5288 1 34 . 1 1 12 12 ALA H H 1 8.03 0.02 . 1 . . . . . . . . 5288 1 35 . 1 1 12 12 ALA CA C 13 52.5 0.1 . 1 . . . . . . . . 5288 1 36 . 1 1 12 12 ALA CB C 13 19.2 0.1 . 1 . . . . . . . . 5288 1 37 . 1 1 12 12 ALA N N 15 123.6 0.05 . 1 . . . . . . . . 5288 1 38 . 1 1 13 13 ILE H H 1 8.09 0.02 . 1 . . . . . . . . 5288 1 39 . 1 1 13 13 ILE CA C 13 62.9 0.1 . 1 . . . . . . . . 5288 1 40 . 1 1 13 13 ILE CB C 13 38.7 0.1 . 1 . . . . . . . . 5288 1 41 . 1 1 13 13 ILE N N 15 122.2 0.05 . 1 . . . . . . . . 5288 1 42 . 1 1 14 14 HIS H H 1 7.17 0.02 . 1 . . . . . . . . 5288 1 43 . 1 1 14 14 HIS CA C 13 54.3 0.1 . 1 . . . . . . . . 5288 1 44 . 1 1 14 14 HIS CB C 13 30.8 0.1 . 1 . . . . . . . . 5288 1 45 . 1 1 14 14 HIS N N 15 114.6 0.05 . 1 . . . . . . . . 5288 1 46 . 1 1 15 15 ARG H H 1 8.49 0.02 . 1 . . . . . . . . 5288 1 47 . 1 1 15 15 ARG CA C 13 55.9 0.1 . 1 . . . . . . . . 5288 1 48 . 1 1 15 15 ARG CB C 13 30.0 0.1 . 1 . . . . . . . . 5288 1 49 . 1 1 15 15 ARG N N 15 123.1 0.05 . 1 . . . . . . . . 5288 1 50 . 1 1 16 16 THR H H 1 8.77 0.02 . 1 . . . . . . . . 5288 1 51 . 1 1 16 16 THR CA C 13 59.7 0.1 . 1 . . . . . . . . 5288 1 52 . 1 1 16 16 THR CB C 13 70.1 0.1 . 1 . . . . . . . . 5288 1 53 . 1 1 16 16 THR N N 15 119.7 0.05 . 1 . . . . . . . . 5288 1 54 . 1 1 17 17 GLN H H 1 8.26 0.02 . 1 . . . . . . . . 5288 1 55 . 1 1 17 17 GLN CA C 13 52.4 0.1 . 1 . . . . . . . . 5288 1 56 . 1 1 17 17 GLN CB C 13 30.5 0.1 . 1 . . . . . . . . 5288 1 57 . 1 1 17 17 GLN N N 15 125.8 0.05 . 1 . . . . . . . . 5288 1 58 . 1 1 18 18 LEU H H 1 8.40 0.02 . 1 . . . . . . . . 5288 1 59 . 1 1 18 18 LEU CA C 13 54.3 0.1 . 1 . . . . . . . . 5288 1 60 . 1 1 18 18 LEU CB C 13 47.2 0.1 . 1 . . . . . . . . 5288 1 61 . 1 1 18 18 LEU N N 15 131.8 0.05 . 1 . . . . . . . . 5288 1 62 . 1 1 19 19 TRP H H 1 8.94 0.02 . 1 . . . . . . . . 5288 1 63 . 1 1 19 19 TRP CA C 13 56.9 0.1 . 1 . . . . . . . . 5288 1 64 . 1 1 19 19 TRP N N 15 130.9 0.05 . 1 . . . . . . . . 5288 1 65 . 1 1 20 20 PHE H H 1 7.93 0.02 . 1 . . . . . . . . 5288 1 66 . 1 1 20 20 PHE CA C 13 57.4 0.1 . 1 . . . . . . . . 5288 1 67 . 1 1 20 20 PHE N N 15 118.6 0.05 . 1 . . . . . . . . 5288 1 68 . 1 1 21 21 HIS H H 1 7.09 0.02 . 1 . . . . . . . . 5288 1 69 . 1 1 21 21 HIS CA C 13 59.0 0.1 . 1 . . . . . . . . 5288 1 70 . 1 1 21 21 HIS CB C 13 30.1 0.1 . 1 . . . . . . . . 5288 1 71 . 1 1 21 21 HIS N N 15 119.9 0.05 . 1 . . . . . . . . 5288 1 72 . 1 1 22 22 GLY H H 1 8.45 0.02 . 1 . . . . . . . . 5288 1 73 . 1 1 22 22 GLY CA C 13 46.3 0.1 . 1 . . . . . . . . 5288 1 74 . 1 1 22 22 GLY N N 15 106.8 0.05 . 1 . . . . . . . . 5288 1 75 . 1 1 23 23 ARG H H 1 8.03 0.02 . 1 . . . . . . . . 5288 1 76 . 1 1 23 23 ARG CA C 13 59.8 0.1 . 1 . . . . . . . . 5288 1 77 . 1 1 23 23 ARG N N 15 123.5 0.05 . 1 . . . . . . . . 5288 1 78 . 1 1 24 24 ILE H H 1 8.33 0.02 . 1 . . . . . . . . 5288 1 79 . 1 1 24 24 ILE CA C 13 64.5 0.1 . 1 . . . . . . . . 5288 1 80 . 1 1 24 24 ILE N N 15 118.6 0.05 . 1 . . . . . . . . 5288 1 81 . 1 1 25 25 SER H H 1 8.59 0.02 . 1 . . . . . . . . 5288 1 82 . 1 1 25 25 SER CA C 13 62.6 0.1 . 1 . . . . . . . . 5288 1 83 . 1 1 25 25 SER CB C 13 63.9 0.1 . 1 . . . . . . . . 5288 1 84 . 1 1 25 25 SER N N 15 118.6 0.05 . 1 . . . . . . . . 5288 1 85 . 1 1 26 26 ARG H H 1 7.61 0.02 . 1 . . . . . . . . 5288 1 86 . 1 1 26 26 ARG CA C 13 59.2 0.1 . 1 . . . . . . . . 5288 1 87 . 1 1 26 26 ARG N N 15 119.6 0.05 . 1 . . . . . . . . 5288 1 88 . 1 1 27 27 GLU H H 1 7.02 0.02 . 1 . . . . . . . . 5288 1 89 . 1 1 27 27 GLU CA C 13 59.1 0.1 . 1 . . . . . . . . 5288 1 90 . 1 1 27 27 GLU N N 15 121.6 0.05 . 1 . . . . . . . . 5288 1 91 . 1 1 28 28 GLU H H 1 8.62 0.02 . 1 . . . . . . . . 5288 1 92 . 1 1 28 28 GLU CA C 13 62.5 0.1 . 1 . . . . . . . . 5288 1 93 . 1 1 28 28 GLU N N 15 124.7 0.05 . 1 . . . . . . . . 5288 1 94 . 1 1 29 29 SER H H 1 8.34 0.02 . 1 . . . . . . . . 5288 1 95 . 1 1 29 29 SER CA C 13 58.8 0.1 . 1 . . . . . . . . 5288 1 96 . 1 1 29 29 SER CB C 13 61.8 0.1 . 1 . . . . . . . . 5288 1 97 . 1 1 29 29 SER N N 15 118.2 0.05 . 1 . . . . . . . . 5288 1 98 . 1 1 30 30 GLN H H 1 8.62 0.02 . 1 . . . . . . . . 5288 1 99 . 1 1 30 30 GLN CA C 13 62.5 0.1 . 1 . . . . . . . . 5288 1 100 . 1 1 30 30 GLN N N 15 118.6 0.05 . 1 . . . . . . . . 5288 1 101 . 1 1 31 31 ARG H H 1 7.35 0.02 . 1 . . . . . . . . 5288 1 102 . 1 1 31 31 ARG CA C 13 54.0 0.1 . 1 . . . . . . . . 5288 1 103 . 1 1 31 31 ARG CB C 13 22.0 0.1 . 1 . . . . . . . . 5288 1 104 . 1 1 31 31 ARG N N 15 118.8 0.05 . 1 . . . . . . . . 5288 1 105 . 1 1 32 32 LEU H H 1 7.80 0.02 . 1 . . . . . . . . 5288 1 106 . 1 1 32 32 LEU CA C 13 58.2 0.1 . 1 . . . . . . . . 5288 1 107 . 1 1 32 32 LEU CB C 13 39.9 0.1 . 1 . . . . . . . . 5288 1 108 . 1 1 32 32 LEU N N 15 125.9 0.05 . 1 . . . . . . . . 5288 1 109 . 1 1 33 33 ILE H H 1 7.79 0.02 . 1 . . . . . . . . 5288 1 110 . 1 1 33 33 ILE CA C 13 65.4 0.1 . 1 . . . . . . . . 5288 1 111 . 1 1 33 33 ILE CB C 13 38.7 0.1 . 1 . . . . . . . . 5288 1 112 . 1 1 33 33 ILE N N 15 122.1 0.05 . 1 . . . . . . . . 5288 1 113 . 1 1 34 34 GLY H H 1 8.17 0.02 . 1 . . . . . . . . 5288 1 114 . 1 1 34 34 GLY CA C 13 47.3 0.1 . 1 . . . . . . . . 5288 1 115 . 1 1 34 34 GLY N N 15 109.1 0.05 . 1 . . . . . . . . 5288 1 116 . 1 1 35 35 GLN H H 1 8.35 0.02 . 1 . . . . . . . . 5288 1 117 . 1 1 35 35 GLN CA C 13 58.2 0.1 . 1 . . . . . . . . 5288 1 118 . 1 1 35 35 GLN CB C 13 32.8 0.1 . 1 . . . . . . . . 5288 1 119 . 1 1 35 35 GLN N N 15 124.0 0.05 . 1 . . . . . . . . 5288 1 120 . 1 1 36 36 GLN H H 1 8.52 0.02 . 1 . . . . . . . . 5288 1 121 . 1 1 36 36 GLN CA C 13 56.3 0.1 . 1 . . . . . . . . 5288 1 122 . 1 1 36 36 GLN CB C 13 28.2 0.1 . 1 . . . . . . . . 5288 1 123 . 1 1 36 36 GLN N N 15 118.7 0.05 . 1 . . . . . . . . 5288 1 124 . 1 1 37 37 GLY H H 1 7.53 0.02 . 1 . . . . . . . . 5288 1 125 . 1 1 37 37 GLY CA C 13 45.7 0.1 . 1 . . . . . . . . 5288 1 126 . 1 1 37 37 GLY N N 15 107.7 0.05 . 1 . . . . . . . . 5288 1 127 . 1 1 38 38 LEU H H 1 8.14 0.02 . 1 . . . . . . . . 5288 1 128 . 1 1 38 38 LEU CA C 13 56.1 0.1 . 1 . . . . . . . . 5288 1 129 . 1 1 38 38 LEU CB C 13 41.0 0.1 . 1 . . . . . . . . 5288 1 130 . 1 1 38 38 LEU N N 15 120.3 0.05 . 1 . . . . . . . . 5288 1 131 . 1 1 39 39 VAL H H 1 6.43 0.02 . 1 . . . . . . . . 5288 1 132 . 1 1 39 39 VAL CA C 13 61.1 0.1 . 1 . . . . . . . . 5288 1 133 . 1 1 39 39 VAL CB C 13 33.8 0.1 . 1 . . . . . . . . 5288 1 134 . 1 1 39 39 VAL N N 15 120.3 0.05 . 1 . . . . . . . . 5288 1 135 . 1 1 40 40 ASP H H 1 8.70 0.02 . 1 . . . . . . . . 5288 1 136 . 1 1 40 40 ASP CA C 13 55.3 0.1 . 1 . . . . . . . . 5288 1 137 . 1 1 40 40 ASP CB C 13 39.6 0.1 . 1 . . . . . . . . 5288 1 138 . 1 1 40 40 ASP N N 15 128.1 0.05 . 1 . . . . . . . . 5288 1 139 . 1 1 41 41 GLY H H 1 8.65 0.02 . 1 . . . . . . . . 5288 1 140 . 1 1 41 41 GLY CA C 13 45.5 0.1 . 1 . . . . . . . . 5288 1 141 . 1 1 41 41 GLY N N 15 104.6 0.05 . 1 . . . . . . . . 5288 1 142 . 1 1 42 42 LEU H H 1 8.20 0.02 . 1 . . . . . . . . 5288 1 143 . 1 1 42 42 LEU CA C 13 53.1 0.1 . 1 . . . . . . . . 5288 1 144 . 1 1 42 42 LEU N N 15 126.4 0.05 . 1 . . . . . . . . 5288 1 145 . 1 1 43 43 PHE H H 1 8.44 0.02 . 1 . . . . . . . . 5288 1 146 . 1 1 43 43 PHE CA C 13 55.8 0.1 . 1 . . . . . . . . 5288 1 147 . 1 1 43 43 PHE CB C 13 44.7 0.1 . 1 . . . . . . . . 5288 1 148 . 1 1 43 43 PHE N N 15 121.8 0.05 . 1 . . . . . . . . 5288 1 149 . 1 1 44 44 LEU H H 1 9.11 0.02 . 1 . . . . . . . . 5288 1 150 . 1 1 44 44 LEU CA C 13 54.6 0.1 . 1 . . . . . . . . 5288 1 151 . 1 1 44 44 LEU N N 15 116.8 0.05 . 1 . . . . . . . . 5288 1 152 . 1 1 45 45 VAL H H 1 9.51 0.02 . 1 . . . . . . . . 5288 1 153 . 1 1 45 45 VAL CA C 13 61.0 0.1 . 1 . . . . . . . . 5288 1 154 . 1 1 45 45 VAL N N 15 122.1 0.05 . 1 . . . . . . . . 5288 1 155 . 1 1 46 46 ARG H H 1 8.72 0.02 . 1 . . . . . . . . 5288 1 156 . 1 1 46 46 ARG CA C 13 56.4 0.1 . 1 . . . . . . . . 5288 1 157 . 1 1 46 46 ARG CB C 13 32.8 0.1 . 1 . . . . . . . . 5288 1 158 . 1 1 46 46 ARG N N 15 126.3 0.05 . 1 . . . . . . . . 5288 1 159 . 1 1 47 47 GLU H H 1 9.59 0.02 . 1 . . . . . . . . 5288 1 160 . 1 1 47 47 GLU CA C 13 57.2 0.1 . 1 . . . . . . . . 5288 1 161 . 1 1 47 47 GLU CB C 13 28.1 0.1 . 1 . . . . . . . . 5288 1 162 . 1 1 47 47 GLU N N 15 129.0 0.05 . 1 . . . . . . . . 5288 1 163 . 1 1 48 48 SER H H 1 8.64 0.02 . 1 . . . . . . . . 5288 1 164 . 1 1 48 48 SER CA C 13 58.2 0.1 . 1 . . . . . . . . 5288 1 165 . 1 1 48 48 SER CB C 13 66.5 0.1 . 1 . . . . . . . . 5288 1 166 . 1 1 48 48 SER N N 15 129.9 0.05 . 1 . . . . . . . . 5288 1 167 . 1 1 49 49 GLN H H 1 7.66 0.02 . 1 . . . . . . . . 5288 1 168 . 1 1 49 49 GLN CA C 13 57.7 0.1 . 1 . . . . . . . . 5288 1 169 . 1 1 49 49 GLN N N 15 119.3 0.05 . 1 . . . . . . . . 5288 1 170 . 1 1 50 50 ARG H H 1 9.04 0.02 . 1 . . . . . . . . 5288 1 171 . 1 1 50 50 ARG CA C 13 57.3 0.1 . 1 . . . . . . . . 5288 1 172 . 1 1 50 50 ARG CB C 13 28.9 0.1 . 1 . . . . . . . . 5288 1 173 . 1 1 50 50 ARG N N 15 131.1 0.05 . 1 . . . . . . . . 5288 1 174 . 1 1 51 51 ASN H H 1 7.45 0.02 . 1 . . . . . . . . 5288 1 175 . 1 1 51 51 ASN CA C 13 50.6 0.1 . 1 . . . . . . . . 5288 1 176 . 1 1 51 51 ASN CB C 13 39.8 0.1 . 1 . . . . . . . . 5288 1 177 . 1 1 51 51 ASN N N 15 118.2 0.05 . 1 . . . . . . . . 5288 1 178 . 1 1 52 52 PRO CA C 13 58.2 0.1 . 1 . . . . . . . . 5288 1 179 . 1 1 52 52 PRO CB C 13 28.2 0.1 . 1 . . . . . . . . 5288 1 180 . 1 1 53 53 GLN H H 1 7.55 0.02 . 1 . . . . . . . . 5288 1 181 . 1 1 53 53 GLN CA C 13 56.4 0.1 . 1 . . . . . . . . 5288 1 182 . 1 1 53 53 GLN CB C 13 28.9 0.1 . 1 . . . . . . . . 5288 1 183 . 1 1 53 53 GLN N N 15 119.2 0.05 . 1 . . . . . . . . 5288 1 184 . 1 1 54 54 GLY H H 1 8.01 0.02 . 1 . . . . . . . . 5288 1 185 . 1 1 54 54 GLY CA C 13 44.0 0.1 . 1 . . . . . . . . 5288 1 186 . 1 1 54 54 GLY N N 15 107.5 0.05 . 1 . . . . . . . . 5288 1 187 . 1 1 55 55 PHE H H 1 8.49 0.02 . 1 . . . . . . . . 5288 1 188 . 1 1 55 55 PHE CA C 13 57.0 0.1 . 1 . . . . . . . . 5288 1 189 . 1 1 55 55 PHE N N 15 131.0 0.05 . 1 . . . . . . . . 5288 1 190 . 1 1 56 56 VAL H H 1 9.24 0.02 . 1 . . . . . . . . 5288 1 191 . 1 1 56 56 VAL CA C 13 60.8 0.1 . 1 . . . . . . . . 5288 1 192 . 1 1 56 56 VAL CB C 13 29.2 0.1 . 1 . . . . . . . . 5288 1 193 . 1 1 56 56 VAL N N 15 123.5 0.05 . 1 . . . . . . . . 5288 1 194 . 1 1 57 57 LEU H H 1 9.53 0.02 . 1 . . . . . . . . 5288 1 195 . 1 1 57 57 LEU CA C 13 54.0 0.1 . 1 . . . . . . . . 5288 1 196 . 1 1 57 57 LEU CB C 13 44.9 0.1 . 1 . . . . . . . . 5288 1 197 . 1 1 57 57 LEU N N 15 131.6 0.05 . 1 . . . . . . . . 5288 1 198 . 1 1 58 58 SER H H 1 8.41 0.02 . 1 . . . . . . . . 5288 1 199 . 1 1 58 58 SER CA C 13 58.8 0.1 . 1 . . . . . . . . 5288 1 200 . 1 1 58 58 SER CB C 13 64.2 0.1 . 1 . . . . . . . . 5288 1 201 . 1 1 58 58 SER N N 15 121.3 0.05 . 1 . . . . . . . . 5288 1 202 . 1 1 59 59 LEU H H 1 9.12 0.02 . 1 . . . . . . . . 5288 1 203 . 1 1 59 59 LEU CA C 13 53.1 0.1 . 1 . . . . . . . . 5288 1 204 . 1 1 59 59 LEU CB C 13 47.6 0.1 . 1 . . . . . . . . 5288 1 205 . 1 1 59 59 LEU N N 15 127.0 0.05 . 1 . . . . . . . . 5288 1 206 . 1 1 60 60 CYS H H 1 8.46 0.02 . 1 . . . . . . . . 5288 1 207 . 1 1 60 60 CYS CA C 13 54.2 0.1 . 1 . . . . . . . . 5288 1 208 . 1 1 60 60 CYS CB C 13 20.1 0.1 . 1 . . . . . . . . 5288 1 209 . 1 1 60 60 CYS N N 15 122.2 0.05 . 1 . . . . . . . . 5288 1 210 . 1 1 61 61 HIS H H 1 8.32 0.02 . 1 . . . . . . . . 5288 1 211 . 1 1 61 61 HIS CA C 13 57.5 0.1 . 1 . . . . . . . . 5288 1 212 . 1 1 61 61 HIS N N 15 130.9 0.05 . 1 . . . . . . . . 5288 1 213 . 1 1 62 62 LEU H H 1 9.35 0.02 . 1 . . . . . . . . 5288 1 214 . 1 1 62 62 LEU CA C 13 55.6 0.1 . 1 . . . . . . . . 5288 1 215 . 1 1 62 62 LEU CB C 13 38.3 0.1 . 1 . . . . . . . . 5288 1 216 . 1 1 62 62 LEU N N 15 131.1 0.05 . 1 . . . . . . . . 5288 1 217 . 1 1 63 63 GLN H H 1 9.24 0.02 . 1 . . . . . . . . 5288 1 218 . 1 1 63 63 GLN CA C 13 58.1 0.1 . 1 . . . . . . . . 5288 1 219 . 1 1 63 63 GLN N N 15 110.4 0.05 . 1 . . . . . . . . 5288 1 220 . 1 1 64 64 LYS H H 1 8.97 0.02 . 1 . . . . . . . . 5288 1 221 . 1 1 64 64 LYS CA C 13 56.7 0.1 . 1 . . . . . . . . 5288 1 222 . 1 1 64 64 LYS CB C 13 34.9 0.1 . 1 . . . . . . . . 5288 1 223 . 1 1 64 64 LYS N N 15 128.0 0.05 . 1 . . . . . . . . 5288 1 224 . 1 1 65 65 VAL H H 1 8.21 0.02 . 1 . . . . . . . . 5288 1 225 . 1 1 65 65 VAL CA C 13 62.4 0.1 . 1 . . . . . . . . 5288 1 226 . 1 1 65 65 VAL N N 15 123.1 0.05 . 1 . . . . . . . . 5288 1 227 . 1 1 66 66 LYS H H 1 9.20 0.02 . 1 . . . . . . . . 5288 1 228 . 1 1 66 66 LYS CA C 13 54.5 0.1 . 1 . . . . . . . . 5288 1 229 . 1 1 66 66 LYS N N 15 131.0 0.05 . 1 . . . . . . . . 5288 1 230 . 1 1 67 67 HIS H H 1 7.64 0.02 . 1 . . . . . . . . 5288 1 231 . 1 1 67 67 HIS CA C 13 54.9 0.1 . 1 . . . . . . . . 5288 1 232 . 1 1 67 67 HIS N N 15 117.1 0.05 . 1 . . . . . . . . 5288 1 233 . 1 1 68 68 TYR H H 1 8.73 0.02 . 1 . . . . . . . . 5288 1 234 . 1 1 68 68 TYR CA C 13 56.3 0.1 . 1 . . . . . . . . 5288 1 235 . 1 1 68 68 TYR N N 15 127.4 0.05 . 1 . . . . . . . . 5288 1 236 . 1 1 69 69 LEU H H 1 9.62 0.02 . 1 . . . . . . . . 5288 1 237 . 1 1 69 69 LEU CA C 13 56.9 0.1 . 1 . . . . . . . . 5288 1 238 . 1 1 69 69 LEU CB C 13 44.8 0.1 . 1 . . . . . . . . 5288 1 239 . 1 1 69 69 LEU N N 15 118.3 0.05 . 1 . . . . . . . . 5288 1 240 . 1 1 70 70 ILE H H 1 9.80 0.02 . 1 . . . . . . . . 5288 1 241 . 1 1 70 70 ILE CA C 13 60.9 0.1 . 1 . . . . . . . . 5288 1 242 . 1 1 70 70 ILE CB C 13 36.7 0.1 . 1 . . . . . . . . 5288 1 243 . 1 1 70 70 ILE N N 15 122.9 0.05 . 1 . . . . . . . . 5288 1 244 . 1 1 71 71 LEU H H 1 9.58 0.02 . 1 . . . . . . . . 5288 1 245 . 1 1 71 71 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 5288 1 246 . 1 1 71 71 LEU CB C 13 34.4 0.1 . 1 . . . . . . . . 5288 1 247 . 1 1 71 71 LEU N N 15 125.8 0.05 . 1 . . . . . . . . 5288 1 248 . 1 1 72 72 PRO CA C 13 63.0 0.1 . 1 . . . . . . . . 5288 1 249 . 1 1 73 73 SER H H 1 8.84 0.02 . 1 . . . . . . . . 5288 1 250 . 1 1 73 73 SER CA C 13 57.3 0.1 . 1 . . . . . . . . 5288 1 251 . 1 1 73 73 SER CB C 13 66.2 0.1 . 1 . . . . . . . . 5288 1 252 . 1 1 73 73 SER N N 15 120.6 0.05 . 1 . . . . . . . . 5288 1 253 . 1 1 74 74 GLU H H 1 6.37 0.02 . 1 . . . . . . . . 5288 1 254 . 1 1 74 74 GLU CA C 13 54.0 0.1 . 1 . . . . . . . . 5288 1 255 . 1 1 74 74 GLU CB C 13 30.8 0.1 . 1 . . . . . . . . 5288 1 256 . 1 1 74 74 GLU N N 15 110.1 0.05 . 1 . . . . . . . . 5288 1 257 . 1 1 75 75 GLU H H 1 9.00 0.02 . 1 . . . . . . . . 5288 1 258 . 1 1 75 75 GLU CA C 13 57.0 0.1 . 1 . . . . . . . . 5288 1 259 . 1 1 75 75 GLU CB C 13 34.7 0.1 . 1 . . . . . . . . 5288 1 260 . 1 1 75 75 GLU N N 15 124.5 0.05 . 1 . . . . . . . . 5288 1 261 . 1 1 76 76 GLU H H 1 8.63 0.02 . 1 . . . . . . . . 5288 1 262 . 1 1 76 76 GLU CA C 13 54.7 0.1 . 1 . . . . . . . . 5288 1 263 . 1 1 76 76 GLU CB C 13 28.2 0.1 . 1 . . . . . . . . 5288 1 264 . 1 1 76 76 GLU N N 15 114.2 0.05 . 1 . . . . . . . . 5288 1 265 . 1 1 77 77 GLY H H 1 8.81 0.02 . 1 . . . . . . . . 5288 1 266 . 1 1 77 77 GLY CA C 13 45.6 0.1 . 1 . . . . . . . . 5288 1 267 . 1 1 77 77 GLY N N 15 107.3 0.05 . 1 . . . . . . . . 5288 1 268 . 1 1 78 78 ARG H H 1 7.94 0.02 . 1 . . . . . . . . 5288 1 269 . 1 1 78 78 ARG CA C 13 54.9 0.1 . 1 . . . . . . . . 5288 1 270 . 1 1 78 78 ARG CB C 13 32.0 0.1 . 1 . . . . . . . . 5288 1 271 . 1 1 78 78 ARG N N 15 123.7 0.05 . 1 . . . . . . . . 5288 1 272 . 1 1 79 79 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 5288 1 273 . 1 1 79 79 LEU CA C 13 53.2 0.1 . 1 . . . . . . . . 5288 1 274 . 1 1 79 79 LEU CB C 13 44.0 0.1 . 1 . . . . . . . . 5288 1 275 . 1 1 79 79 LEU N N 15 128.1 0.05 . 1 . . . . . . . . 5288 1 276 . 1 1 80 80 TYR H H 1 9.02 0.02 . 1 . . . . . . . . 5288 1 277 . 1 1 80 80 TYR CA C 13 56.9 0.1 . 1 . . . . . . . . 5288 1 278 . 1 1 80 80 TYR N N 15 120.6 0.05 . 1 . . . . . . . . 5288 1 279 . 1 1 81 81 PHE H H 1 8.33 0.02 . 1 . . . . . . . . 5288 1 280 . 1 1 81 81 PHE CA C 13 58.8 0.1 . 1 . . . . . . . . 5288 1 281 . 1 1 81 81 PHE CB C 13 45.1 0.1 . 1 . . . . . . . . 5288 1 282 . 1 1 81 81 PHE N N 15 125.0 0.05 . 1 . . . . . . . . 5288 1 283 . 1 1 82 82 SER H H 1 8.29 0.02 . 1 . . . . . . . . 5288 1 284 . 1 1 82 82 SER CA C 13 58.3 0.1 . 1 . . . . . . . . 5288 1 285 . 1 1 82 82 SER CB C 13 64.0 0.1 . 1 . . . . . . . . 5288 1 286 . 1 1 82 82 SER N N 15 121.8 0.05 . 1 . . . . . . . . 5288 1 287 . 1 1 83 83 MET H H 1 8.02 0.02 . 1 . . . . . . . . 5288 1 288 . 1 1 83 83 MET CA C 13 55.1 0.1 . 1 . . . . . . . . 5288 1 289 . 1 1 83 83 MET CB C 13 27.8 0.1 . 1 . . . . . . . . 5288 1 290 . 1 1 83 83 MET N N 15 127.2 0.05 . 1 . . . . . . . . 5288 1 291 . 1 1 84 84 ASP H H 1 8.49 0.02 . 1 . . . . . . . . 5288 1 292 . 1 1 84 84 ASP CA C 13 52.7 0.1 . 1 . . . . . . . . 5288 1 293 . 1 1 84 84 ASP N N 15 128.4 0.05 . 1 . . . . . . . . 5288 1 294 . 1 1 85 85 ASP H H 1 9.02 0.02 . 1 . . . . . . . . 5288 1 295 . 1 1 85 85 ASP CA C 13 55.4 0.1 . 1 . . . . . . . . 5288 1 296 . 1 1 85 85 ASP CB C 13 39.4 0.1 . 1 . . . . . . . . 5288 1 297 . 1 1 85 85 ASP N N 15 119.7 0.05 . 1 . . . . . . . . 5288 1 298 . 1 1 86 86 GLY H H 1 8.62 0.02 . 1 . . . . . . . . 5288 1 299 . 1 1 86 86 GLY CA C 13 45.3 0.1 . 1 . . . . . . . . 5288 1 300 . 1 1 86 86 GLY N N 15 104.6 0.05 . 1 . . . . . . . . 5288 1 301 . 1 1 87 87 GLN H H 1 7.44 0.02 . 1 . . . . . . . . 5288 1 302 . 1 1 87 87 GLN CA C 13 59.0 0.1 . 1 . . . . . . . . 5288 1 303 . 1 1 87 87 GLN CB C 13 30.0 0.1 . 1 . . . . . . . . 5288 1 304 . 1 1 87 87 GLN N N 15 125.3 0.05 . 1 . . . . . . . . 5288 1 305 . 1 1 88 88 THR H H 1 7.37 0.02 . 1 . . . . . . . . 5288 1 306 . 1 1 88 88 THR CA C 13 61.3 0.1 . 1 . . . . . . . . 5288 1 307 . 1 1 88 88 THR CB C 13 69.1 0.1 . 1 . . . . . . . . 5288 1 308 . 1 1 88 88 THR N N 15 108.6 0.05 . 1 . . . . . . . . 5288 1 309 . 1 1 89 89 ARG H H 1 7.27 0.02 . 1 . . . . . . . . 5288 1 310 . 1 1 89 89 ARG CA C 13 54.2 0.1 . 1 . . . . . . . . 5288 1 311 . 1 1 89 89 ARG CB C 13 27.0 0.1 . 1 . . . . . . . . 5288 1 312 . 1 1 89 89 ARG N N 15 122.2 0.05 . 1 . . . . . . . . 5288 1 313 . 1 1 90 90 PHE H H 1 9.33 0.02 . 1 . . . . . . . . 5288 1 314 . 1 1 90 90 PHE CA C 13 55.7 0.1 . 1 . . . . . . . . 5288 1 315 . 1 1 90 90 PHE CB C 13 45.1 0.1 . 1 . . . . . . . . 5288 1 316 . 1 1 90 90 PHE N N 15 130.1 0.05 . 1 . . . . . . . . 5288 1 317 . 1 1 91 91 THR H H 1 7.64 0.02 . 1 . . . . . . . . 5288 1 318 . 1 1 91 91 THR CA C 13 59.8 0.1 . 1 . . . . . . . . 5288 1 319 . 1 1 91 91 THR CB C 13 66.8 0.1 . 1 . . . . . . . . 5288 1 320 . 1 1 91 91 THR N N 15 123.4 0.05 . 1 . . . . . . . . 5288 1 321 . 1 1 92 92 ASP H H 1 9.25 0.02 . 1 . . . . . . . . 5288 1 322 . 1 1 92 92 ASP CA C 13 60.3 0.1 . 1 . . . . . . . . 5288 1 323 . 1 1 92 92 ASP N N 15 123.7 0.05 . 1 . . . . . . . . 5288 1 324 . 1 1 93 93 LEU H H 1 8.89 0.02 . 1 . . . . . . . . 5288 1 325 . 1 1 93 93 LEU CA C 13 54.2 0.1 . 1 . . . . . . . . 5288 1 326 . 1 1 93 93 LEU N N 15 124.0 0.05 . 1 . . . . . . . . 5288 1 327 . 1 1 94 94 LEU H H 1 8.90 0.02 . 1 . . . . . . . . 5288 1 328 . 1 1 94 94 LEU CA C 13 54.7 0.1 . 1 . . . . . . . . 5288 1 329 . 1 1 94 94 LEU CB C 13 40.1 0.1 . 1 . . . . . . . . 5288 1 330 . 1 1 94 94 LEU N N 15 124.9 0.05 . 1 . . . . . . . . 5288 1 331 . 1 1 95 95 GLN H H 1 8.37 0.02 . 1 . . . . . . . . 5288 1 332 . 1 1 95 95 GLN CA C 13 58.0 0.1 . 1 . . . . . . . . 5288 1 333 . 1 1 95 95 GLN CB C 13 26.2 0.1 . 1 . . . . . . . . 5288 1 334 . 1 1 95 95 GLN N N 15 123.3 0.05 . 1 . . . . . . . . 5288 1 335 . 1 1 96 96 LEU H H 1 7.72 0.02 . 1 . . . . . . . . 5288 1 336 . 1 1 96 96 LEU CA C 13 54.3 0.1 . 1 . . . . . . . . 5288 1 337 . 1 1 96 96 LEU CB C 13 35.6 0.1 . 1 . . . . . . . . 5288 1 338 . 1 1 96 96 LEU N N 15 121.3 0.05 . 1 . . . . . . . . 5288 1 339 . 1 1 97 97 VAL H H 1 8.63 0.02 . 1 . . . . . . . . 5288 1 340 . 1 1 97 97 VAL CA C 13 62.3 0.1 . 1 . . . . . . . . 5288 1 341 . 1 1 97 97 VAL CB C 13 32.1 0.1 . 1 . . . . . . . . 5288 1 342 . 1 1 97 97 VAL N N 15 124.0 0.05 . 1 . . . . . . . . 5288 1 343 . 1 1 98 98 GLU H H 1 8.51 0.02 . 1 . . . . . . . . 5288 1 344 . 1 1 98 98 GLU CA C 13 56.3 0.1 . 1 . . . . . . . . 5288 1 345 . 1 1 98 98 GLU CB C 13 28.7 0.1 . 1 . . . . . . . . 5288 1 346 . 1 1 98 98 GLU N N 15 119.0 0.05 . 1 . . . . . . . . 5288 1 347 . 1 1 99 99 PHE H H 1 7.27 0.02 . 1 . . . . . . . . 5288 1 348 . 1 1 99 99 PHE CA C 13 59.9 0.1 . 1 . . . . . . . . 5288 1 349 . 1 1 99 99 PHE CB C 13 41.7 0.1 . 1 . . . . . . . . 5288 1 350 . 1 1 99 99 PHE N N 15 120.1 0.05 . 1 . . . . . . . . 5288 1 351 . 1 1 100 100 HIS H H 1 8.23 0.02 . 1 . . . . . . . . 5288 1 352 . 1 1 100 100 HIS CA C 13 52.5 0.1 . 1 . . . . . . . . 5288 1 353 . 1 1 100 100 HIS CB C 13 29.3 0.1 . 1 . . . . . . . . 5288 1 354 . 1 1 100 100 HIS N N 15 125.8 0.05 . 1 . . . . . . . . 5288 1 355 . 1 1 101 101 GLN H H 1 8.23 0.02 . 1 . . . . . . . . 5288 1 356 . 1 1 101 101 GLN CA C 13 57.6 0.1 . 1 . . . . . . . . 5288 1 357 . 1 1 101 101 GLN CB C 13 31.3 0.1 . 1 . . . . . . . . 5288 1 358 . 1 1 101 101 GLN N N 15 119.9 0.05 . 1 . . . . . . . . 5288 1 359 . 1 1 102 102 LEU H H 1 7.44 0.02 . 1 . . . . . . . . 5288 1 360 . 1 1 102 102 LEU CA C 13 59.7 0.1 . 1 . . . . . . . . 5288 1 361 . 1 1 102 102 LEU CB C 13 39.7 0.1 . 1 . . . . . . . . 5288 1 362 . 1 1 102 102 LEU N N 15 118.8 0.05 . 1 . . . . . . . . 5288 1 363 . 1 1 103 103 ASN H H 1 8.51 0.02 . 1 . . . . . . . . 5288 1 364 . 1 1 103 103 ASN CA C 13 52.9 0.1 . 1 . . . . . . . . 5288 1 365 . 1 1 103 103 ASN CB C 13 41.8 0.1 . 1 . . . . . . . . 5288 1 366 . 1 1 103 103 ASN N N 15 122.9 0.05 . 1 . . . . . . . . 5288 1 367 . 1 1 104 104 ARG H H 1 9.07 0.02 . 1 . . . . . . . . 5288 1 368 . 1 1 104 104 ARG CA C 13 56.3 0.1 . 1 . . . . . . . . 5288 1 369 . 1 1 104 104 ARG CB C 13 28.8 0.1 . 1 . . . . . . . . 5288 1 370 . 1 1 104 104 ARG N N 15 127.7 0.05 . 1 . . . . . . . . 5288 1 371 . 1 1 105 105 GLY H H 1 9.28 0.02 . 1 . . . . . . . . 5288 1 372 . 1 1 105 105 GLY CA C 13 46.3 0.1 . 1 . . . . . . . . 5288 1 373 . 1 1 105 105 GLY N N 15 112.4 0.05 . 1 . . . . . . . . 5288 1 374 . 1 1 106 106 ILE H H 1 10.76 0.02 . 1 . . . . . . . . 5288 1 375 . 1 1 106 106 ILE CA C 13 63.5 0.1 . 1 . . . . . . . . 5288 1 376 . 1 1 106 106 ILE N N 15 123.1 0.05 . 1 . . . . . . . . 5288 1 377 . 1 1 107 107 LEU H H 1 7.65 0.02 . 1 . . . . . . . . 5288 1 378 . 1 1 107 107 LEU CA C 13 53.4 0.1 . 1 . . . . . . . . 5288 1 379 . 1 1 107 107 LEU CB C 13 43.4 0.1 . 1 . . . . . . . . 5288 1 380 . 1 1 107 107 LEU N N 15 114.4 0.05 . 1 . . . . . . . . 5288 1 381 . 1 1 108 108 PRO CA C 13 66.3 0.1 . 1 . . . . . . . . 5288 1 382 . 1 1 108 108 PRO CB C 13 32.9 0.1 . 1 . . . . . . . . 5288 1 383 . 1 1 109 109 CYS H H 1 7.99 0.02 . 1 . . . . . . . . 5288 1 384 . 1 1 109 109 CYS CA C 13 55.5 0.1 . 1 . . . . . . . . 5288 1 385 . 1 1 109 109 CYS N N 15 127.2 0.05 . 1 . . . . . . . . 5288 1 386 . 1 1 110 110 LEU H H 1 8.89 0.02 . 1 . . . . . . . . 5288 1 387 . 1 1 110 110 LEU CB C 13 40.5 0.1 . 1 . . . . . . . . 5288 1 388 . 1 1 110 110 LEU N N 15 123.3 0.05 . 1 . . . . . . . . 5288 1 389 . 1 1 111 111 LEU H H 1 8.50 0.02 . 1 . . . . . . . . 5288 1 390 . 1 1 111 111 LEU CA C 13 55.7 0.1 . 1 . . . . . . . . 5288 1 391 . 1 1 111 111 LEU N N 15 123.4 0.05 . 1 . . . . . . . . 5288 1 392 . 1 1 112 112 ARG H H 1 8.95 0.02 . 1 . . . . . . . . 5288 1 393 . 1 1 112 112 ARG CA C 13 54.3 0.1 . 1 . . . . . . . . 5288 1 394 . 1 1 112 112 ARG N N 15 122.6 0.05 . 1 . . . . . . . . 5288 1 395 . 1 1 113 113 HIS H H 1 8.56 0.02 . 1 . . . . . . . . 5288 1 396 . 1 1 113 113 HIS CA C 13 57.0 0.1 . 1 . . . . . . . . 5288 1 397 . 1 1 113 113 HIS CB C 13 34.3 0.1 . 1 . . . . . . . . 5288 1 398 . 1 1 113 113 HIS N N 15 124.3 0.05 . 1 . . . . . . . . 5288 1 399 . 1 1 114 114 CYS H H 1 7.96 0.02 . 1 . . . . . . . . 5288 1 400 . 1 1 114 114 CYS CA C 13 54.0 0.1 . 1 . . . . . . . . 5288 1 401 . 1 1 114 114 CYS CB C 13 33.2 0.1 . 1 . . . . . . . . 5288 1 402 . 1 1 114 114 CYS N N 15 119.3 0.05 . 1 . . . . . . . . 5288 1 403 . 1 1 115 115 CYS H H 1 9.85 0.02 . 1 . . . . . . . . 5288 1 404 . 1 1 115 115 CYS CA C 13 58.7 0.1 . 1 . . . . . . . . 5288 1 405 . 1 1 115 115 CYS CB C 13 26.3 0.1 . 1 . . . . . . . . 5288 1 406 . 1 1 115 115 CYS N N 15 126.5 0.05 . 1 . . . . . . . . 5288 1 407 . 1 1 116 116 THR H H 1 8.77 0.02 . 1 . . . . . . . . 5288 1 408 . 1 1 116 116 THR CA C 13 62.5 0.1 . 1 . . . . . . . . 5288 1 409 . 1 1 116 116 THR CB C 13 69.8 0.1 . 1 . . . . . . . . 5288 1 410 . 1 1 116 116 THR N N 15 126.1 0.05 . 1 . . . . . . . . 5288 1 411 . 1 1 117 117 ARG H H 1 8.32 0.02 . 1 . . . . . . . . 5288 1 412 . 1 1 117 117 ARG CA C 13 56.2 0.1 . 1 . . . . . . . . 5288 1 413 . 1 1 117 117 ARG CB C 13 30.4 0.1 . 1 . . . . . . . . 5288 1 414 . 1 1 117 117 ARG N N 15 125.7 0.05 . 1 . . . . . . . . 5288 1 415 . 1 1 118 118 VAL H H 1 8.30 0.02 . 1 . . . . . . . . 5288 1 416 . 1 1 118 118 VAL CA C 13 62.5 0.1 . 1 . . . . . . . . 5288 1 417 . 1 1 118 118 VAL CB C 13 32.8 0.1 . 1 . . . . . . . . 5288 1 418 . 1 1 118 118 VAL N N 15 124.3 0.05 . 1 . . . . . . . . 5288 1 419 . 1 1 119 119 ALA H H 1 8.26 0.02 . 1 . . . . . . . . 5288 1 420 . 1 1 119 119 ALA CA C 13 52.2 0.1 . 1 . . . . . . . . 5288 1 421 . 1 1 119 119 ALA CB C 13 19.5 0.1 . 1 . . . . . . . . 5288 1 422 . 1 1 119 119 ALA N N 15 130.7 0.05 . 1 . . . . . . . . 5288 1 423 . 1 1 120 120 LEU H H 1 7.91 0.02 . 1 . . . . . . . . 5288 1 424 . 1 1 120 120 LEU CA C 13 56.9 0.1 . 1 . . . . . . . . 5288 1 425 . 1 1 120 120 LEU CB C 13 43.5 0.1 . 1 . . . . . . . . 5288 1 426 . 1 1 120 120 LEU N N 15 130.7 0.05 . 1 . . . . . . . . 5288 1 stop_ save_