data_27112 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27112 _Entry.Title ; 1H, 15N and 13C assignments of Drosophila brain-type fatty acid-binding protein ligated with oleic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-25 _Entry.Accession_date 2017-05-25 _Entry.Last_release_date 2017-06-01 _Entry.Original_release_date 2017-06-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yi-Yun Cheng . . . . 27112 2 Ping-Chiang Lyu . . . . 27112 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27112 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 327 27112 '15N chemical shifts' 119 27112 '1H chemical shifts' 369 27112 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 . . 2019-10-28 . original BMRB . 27112 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27113 'apo-form dFABP' 27112 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27112 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31404652 _Citation.Full_citation . _Citation.Title ; The ligand-mediated affinity of brain-type fatty acid-binding protein for membranes determines the directionality of lipophilic cargo transport ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim Biophys Acta Mol Cell Biol Lipids' _Citation.Journal_name_full 'Biochimica et biophysica acta. Molecular and cell biology of lipids' _Citation.Journal_volume 1864 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2618 _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 158506 _Citation.Page_last 158506 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yi-Yun Cheng Y. Y. . . 27112 1 2 Yun-Fang Huang Y. F. . . 27112 1 3 Hsin-Hui Lin H. H. . . 27112 1 4 'Wun-Shaing Wayne' Chang W. W. . . 27112 1 5 Ping-Chiang Lyu P. C. . . 27112 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27112 _Assembly.ID 1 _Assembly.Name OA-dFABP _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 dFABP 1 $dFABP A . yes native no no . . . 27112 1 2 'OLEIC ACID' 2 $entity_OLA A . no native no no . . . 27112 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dFABP _Entity.Sf_category entity _Entity.Sf_framecode dFABP _Entity.Entry_ID 27112 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dFABP _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 ; MSFVGKKYKLDKSENFDEYM KELGVGLVTRKMGNSLSPTV EVTLEGDTYTLTTTSTFKTS AISFKLGVEFDEETLDGRNV KSIITLDGNKLTQEQKGDKP TTIVREFTDNELITTLTIGN VKCVRVYKAV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . MET . 27112 1 2 . SER . 27112 1 3 . PHE . 27112 1 4 . VAL . 27112 1 5 . GLY . 27112 1 6 . LYS . 27112 1 7 . LYS . 27112 1 8 . TYR . 27112 1 9 . LYS . 27112 1 10 . LEU . 27112 1 11 . ASP . 27112 1 12 . LYS . 27112 1 13 . SER . 27112 1 14 . GLU . 27112 1 15 . ASN . 27112 1 16 . PHE . 27112 1 17 . ASP . 27112 1 18 . GLU . 27112 1 19 . TYR . 27112 1 20 . MET . 27112 1 21 . LYS . 27112 1 22 . GLU . 27112 1 23 . LEU . 27112 1 24 . GLY . 27112 1 25 . VAL . 27112 1 26 . GLY . 27112 1 27 . LEU . 27112 1 28 . VAL . 27112 1 29 . THR . 27112 1 30 . ARG . 27112 1 31 . LYS . 27112 1 32 . MET . 27112 1 33 . GLY . 27112 1 34 . ASN . 27112 1 35 . SER . 27112 1 36 . LEU . 27112 1 37 . SER . 27112 1 38 . PRO . 27112 1 39 . THR . 27112 1 40 . VAL . 27112 1 41 . GLU . 27112 1 42 . VAL . 27112 1 43 . THR . 27112 1 44 . LEU . 27112 1 45 . GLU . 27112 1 46 . GLY . 27112 1 47 . ASP . 27112 1 48 . THR . 27112 1 49 . TYR . 27112 1 50 . THR . 27112 1 51 . LEU . 27112 1 52 . THR . 27112 1 53 . THR . 27112 1 54 . THR . 27112 1 55 . SER . 27112 1 56 . THR . 27112 1 57 . PHE . 27112 1 58 . LYS . 27112 1 59 . THR . 27112 1 60 . SER . 27112 1 61 . ALA . 27112 1 62 . ILE . 27112 1 63 . SER . 27112 1 64 . PHE . 27112 1 65 . LYS . 27112 1 66 . LEU . 27112 1 67 . GLY . 27112 1 68 . VAL . 27112 1 69 . GLU . 27112 1 70 . PHE . 27112 1 71 . ASP . 27112 1 72 . GLU . 27112 1 73 . GLU . 27112 1 74 . THR . 27112 1 75 . LEU . 27112 1 76 . ASP . 27112 1 77 . GLY . 27112 1 78 . ARG . 27112 1 79 . ASN . 27112 1 80 . VAL . 27112 1 81 . LYS . 27112 1 82 . SER . 27112 1 83 . ILE . 27112 1 84 . ILE . 27112 1 85 . THR . 27112 1 86 . LEU . 27112 1 87 . ASP . 27112 1 88 . GLY . 27112 1 89 . ASN . 27112 1 90 . LYS . 27112 1 91 . LEU . 27112 1 92 . THR . 27112 1 93 . GLN . 27112 1 94 . GLU . 27112 1 95 . GLN . 27112 1 96 . LYS . 27112 1 97 . GLY . 27112 1 98 . ASP . 27112 1 99 . LYS . 27112 1 100 . PRO . 27112 1 101 . THR . 27112 1 102 . THR . 27112 1 103 . ILE . 27112 1 104 . VAL . 27112 1 105 . ARG . 27112 1 106 . GLU . 27112 1 107 . PHE . 27112 1 108 . THR . 27112 1 109 . ASP . 27112 1 110 . ASN . 27112 1 111 . GLU . 27112 1 112 . LEU . 27112 1 113 . ILE . 27112 1 114 . THR . 27112 1 115 . THR . 27112 1 116 . LEU . 27112 1 117 . THR . 27112 1 118 . ILE . 27112 1 119 . GLY . 27112 1 120 . ASN . 27112 1 121 . VAL . 27112 1 122 . LYS . 27112 1 123 . CYS . 27112 1 124 . VAL . 27112 1 125 . ARG . 27112 1 126 . VAL . 27112 1 127 . TYR . 27112 1 128 . LYS . 27112 1 129 . ALA . 27112 1 130 . VAL . 27112 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 27112 1 . SER 2 2 27112 1 . PHE 3 3 27112 1 . VAL 4 4 27112 1 . GLY 5 5 27112 1 . LYS 6 6 27112 1 . LYS 7 7 27112 1 . TYR 8 8 27112 1 . LYS 9 9 27112 1 . LEU 10 10 27112 1 . ASP 11 11 27112 1 . LYS 12 12 27112 1 . SER 13 13 27112 1 . GLU 14 14 27112 1 . ASN 15 15 27112 1 . PHE 16 16 27112 1 . ASP 17 17 27112 1 . GLU 18 18 27112 1 . TYR 19 19 27112 1 . MET 20 20 27112 1 . LYS 21 21 27112 1 . GLU 22 22 27112 1 . LEU 23 23 27112 1 . GLY 24 24 27112 1 . VAL 25 25 27112 1 . GLY 26 26 27112 1 . LEU 27 27 27112 1 . VAL 28 28 27112 1 . THR 29 29 27112 1 . ARG 30 30 27112 1 . LYS 31 31 27112 1 . MET 32 32 27112 1 . GLY 33 33 27112 1 . ASN 34 34 27112 1 . SER 35 35 27112 1 . LEU 36 36 27112 1 . SER 37 37 27112 1 . PRO 38 38 27112 1 . THR 39 39 27112 1 . VAL 40 40 27112 1 . GLU 41 41 27112 1 . VAL 42 42 27112 1 . THR 43 43 27112 1 . LEU 44 44 27112 1 . GLU 45 45 27112 1 . GLY 46 46 27112 1 . ASP 47 47 27112 1 . THR 48 48 27112 1 . TYR 49 49 27112 1 . THR 50 50 27112 1 . LEU 51 51 27112 1 . THR 52 52 27112 1 . THR 53 53 27112 1 . THR 54 54 27112 1 . SER 55 55 27112 1 . THR 56 56 27112 1 . PHE 57 57 27112 1 . LYS 58 58 27112 1 . THR 59 59 27112 1 . SER 60 60 27112 1 . ALA 61 61 27112 1 . ILE 62 62 27112 1 . SER 63 63 27112 1 . PHE 64 64 27112 1 . LYS 65 65 27112 1 . LEU 66 66 27112 1 . GLY 67 67 27112 1 . VAL 68 68 27112 1 . GLU 69 69 27112 1 . PHE 70 70 27112 1 . ASP 71 71 27112 1 . GLU 72 72 27112 1 . GLU 73 73 27112 1 . THR 74 74 27112 1 . LEU 75 75 27112 1 . ASP 76 76 27112 1 . GLY 77 77 27112 1 . ARG 78 78 27112 1 . ASN 79 79 27112 1 . VAL 80 80 27112 1 . LYS 81 81 27112 1 . SER 82 82 27112 1 . ILE 83 83 27112 1 . ILE 84 84 27112 1 . THR 85 85 27112 1 . LEU 86 86 27112 1 . ASP 87 87 27112 1 . GLY 88 88 27112 1 . ASN 89 89 27112 1 . LYS 90 90 27112 1 . LEU 91 91 27112 1 . THR 92 92 27112 1 . GLN 93 93 27112 1 . GLU 94 94 27112 1 . GLN 95 95 27112 1 . LYS 96 96 27112 1 . GLY 97 97 27112 1 . ASP 98 98 27112 1 . LYS 99 99 27112 1 . PRO 100 100 27112 1 . THR 101 101 27112 1 . THR 102 102 27112 1 . ILE 103 103 27112 1 . VAL 104 104 27112 1 . ARG 105 105 27112 1 . GLU 106 106 27112 1 . PHE 107 107 27112 1 . THR 108 108 27112 1 . ASP 109 109 27112 1 . ASN 110 110 27112 1 . GLU 111 111 27112 1 . LEU 112 112 27112 1 . ILE 113 113 27112 1 . THR 114 114 27112 1 . THR 115 115 27112 1 . LEU 116 116 27112 1 . THR 117 117 27112 1 . ILE 118 118 27112 1 . GLY 119 119 27112 1 . ASN 120 120 27112 1 . VAL 121 121 27112 1 . LYS 122 122 27112 1 . CYS 123 123 27112 1 . VAL 124 124 27112 1 . ARG 125 125 27112 1 . VAL 126 126 27112 1 . TYR 127 127 27112 1 . LYS 128 128 27112 1 . ALA 129 129 27112 1 . VAL 130 130 27112 1 stop_ save_ save_entity_OLA _Entity.Sf_category entity _Entity.Sf_framecode entity_OLA _Entity.Entry_ID 27112 _Entity.ID 2 _Entity.BMRB_code OLA _Entity.Name entity_OLA _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID OLA _Entity.Nonpolymer_comp_label $chem_comp_OLA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 282.461 _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 'OLEIC ACID' BMRB 27112 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'OLEIC ACID' BMRB 27112 2 OLA 'Three letter code' 27112 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 1 OLA $chem_comp_OLA 27112 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 27112 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $dFABP . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 27112 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 27112 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $dFABP . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET23a . . . 27112 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_OLA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OLA _Chem_comp.Entry_ID 27112 _Chem_comp.ID OLA _Chem_comp.Provenance PDB _Chem_comp.Name 'OLEIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OLA _Chem_comp.PDB_code OLA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces OLI _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OLA _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 20 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C18 H34 O2' _Chem_comp.Formula_weight 282.461 _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 1HMS _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CCCCCCCCC=CCCCCCCCC(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 27112 OLA CCCCCCCCC=CCCCCCCCC(O)=O SMILES CACTVS 3.341 27112 OLA CCCCCCCC\C=C/CCCCCCCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27112 OLA CCCCCCCC\C=C/CCCCCCCC(O)=O SMILES_CANONICAL CACTVS 3.341 27112 OLA InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- InChI InChI 1.03 27112 OLA O=C(O)CCCCCCC\C=C/CCCCCCCC SMILES ACDLabs 10.04 27112 OLA ZQPPMHVWECSIRJ-KTKRTIGZSA-N InChIKey InChI 1.03 27112 OLA 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 '(9Z)-octadec-9-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 27112 OLA '(Z)-octadec-9-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27112 OLA 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 19.030 . 33.338 . 52.492 . 1.422 -0.175 -8.205 1 . 27112 OLA O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 19.014 . 34.416 . 51.910 . 0.409 -0.728 -8.561 2 . 27112 OLA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 18.321 . 32.334 . 52.411 . 2.421 0.023 -9.080 3 . 27112 OLA C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 20.002 . 33.266 . 53.577 . 1.566 0.290 -6.779 4 . 27112 OLA C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 20.600 . 34.503 . 54.125 . 0.296 -0.056 -5.999 5 . 27112 OLA C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 21.803 . 34.275 . 55.060 . 0.441 0.416 -4.551 6 . 27112 OLA C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 22.341 . 35.602 . 55.561 . -0.827 0.070 -3.771 7 . 27112 OLA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 23.569 . 35.534 . 56.400 . -0.682 0.543 -2.324 8 . 27112 OLA C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 23.537 . 34.531 . 57.514 . -1.951 0.196 -1.544 9 . 27112 OLA C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 22.693 . 35.032 . 58.687 . -1.806 0.669 -0.096 10 . 27112 OLA C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 22.642 . 34.052 . 59.804 . -3.056 0.328 0.672 11 . 27112 OLA C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 21.721 . 34.138 . 60.860 . -2.973 -0.342 1.794 12 . 27112 OLA C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 20.778 . 35.236 . 61.059 . -1.624 -0.636 2.398 13 . 27112 OLA C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 19.336 . 34.993 . 60.903 . -1.604 -0.169 3.854 14 . 27112 OLA C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 18.923 . 34.610 . 59.496 . -0.235 -0.467 4.467 15 . 27112 OLA C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 17.506 . 34.084 . 59.484 . -0.215 0.000 5.924 16 . 27112 OLA C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 16.731 . 34.508 . 58.278 . 1.154 -0.297 6.537 17 . 27112 OLA C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 17.327 . 35.668 . 57.566 . 1.173 0.169 7.994 18 . 27112 OLA C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 16.304 . 36.426 . 56.732 . 2.543 -0.128 8.607 19 . 27112 OLA C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 16.728 . 37.892 . 56.648 . 2.562 0.338 10.064 20 . 27112 OLA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 18.333 . 31.498 . 52.862 . 2.329 -0.275 -9.995 21 . 27112 OLA H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 19.546 . 32.693 . 54.418 . 1.718 1.369 -6.763 22 . 27112 OLA H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 20.828 . 32.585 . 53.263 . 2.421 -0.204 -6.319 23 . 27112 OLA H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 20.878 . 35.197 . 53.298 . 0.143 -1.135 -6.015 24 . 27112 OLA H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 19.821 . 35.115 . 54.637 . -0.559 0.438 -6.459 25 . 27112 OLA H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 21.552 . 33.584 . 55.899 . 0.594 1.496 -4.536 26 . 27112 OLA H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 22.597 . 33.661 . 54.573 . 1.297 -0.077 -4.092 27 . 27112 OLA H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 22.508 . 36.291 . 54.700 . -0.980 -1.009 -3.787 28 . 27112 OLA H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 21.540 . 36.153 . 56.106 . -1.683 0.564 -4.231 29 . 27112 OLA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 24.461 . 35.359 . 55.755 . -0.529 1.622 -2.308 30 . 27112 OLA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 23.811 . 36.544 . 56.803 . 0.173 0.048 -1.864 31 . 27112 OLA H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 23.190 . 33.533 . 57.156 . -2.104 -0.882 -1.559 32 . 27112 OLA H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 24.565 . 34.248 . 57.840 . -2.807 0.691 -2.003 33 . 27112 OLA H81 H81 H81 1H8 . H . . N 0 . . . 1 no no . . . . 23.046 . 36.028 . 59.041 . -1.653 1.748 -0.080 34 . 27112 OLA H82 H82 H82 2H8 . H . . N 0 . . . 1 no no . . . . 21.667 . 35.315 . 58.353 . -0.950 0.175 0.363 35 . 27112 OLA H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 23.338 . 33.198 . 59.852 . -4.021 0.635 0.297 36 . 27112 OLA H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 21.739 . 33.296 . 61.572 . -3.871 -0.685 2.286 37 . 27112 OLA H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 20.956 . 35.679 . 62.066 . -0.852 -0.109 1.837 38 . 27112 OLA H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 21.070 . 36.080 . 60.391 . -1.433 -1.708 2.357 39 . 27112 OLA H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 18.986 . 34.227 . 61.635 . -2.376 -0.696 4.415 40 . 27112 OLA H122 H122 H122 2H12 . H . . N 0 . . . 0 no no . . . . 18.750 . 35.873 . 61.256 . -1.795 0.903 3.894 41 . 27112 OLA H131 H131 H131 1H13 . H . . N 0 . . . 0 no no . . . . 19.057 . 35.454 . 58.780 . 0.536 0.060 3.906 42 . 27112 OLA H132 H132 H132 2H13 . H . . N 0 . . . 0 no no . . . . 19.637 . 33.887 . 59.036 . -0.044 -1.539 4.427 43 . 27112 OLA H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 17.493 . 32.974 . 59.593 . -0.987 -0.527 6.485 44 . 27112 OLA H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 16.969 . 34.366 . 60.419 . -0.406 1.072 5.964 45 . 27112 OLA H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 16.585 . 33.649 . 57.581 . 1.925 0.229 5.976 46 . 27112 OLA H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 15.667 . 34.712 . 58.544 . 1.344 -1.370 6.497 47 . 27112 OLA H161 H161 H161 1H16 . H . . N 0 . . . 0 no no . . . . 17.850 . 36.349 . 58.276 . 0.401 -0.357 8.555 48 . 27112 OLA H162 H162 H162 2H16 . H . . N 0 . . . 0 no no . . . . 18.198 . 35.353 . 56.945 . 0.983 1.241 8.034 49 . 27112 OLA H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . 16.150 . 35.968 . 55.726 . 3.314 0.398 8.046 50 . 27112 OLA H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . 15.265 . 36.304 . 57.117 . 2.733 -1.201 8.567 51 . 27112 OLA H181 H181 H181 1H18 . H . . N 0 . . . 0 no no . . . . 15.978 . 38.447 . 56.037 . 3.538 0.126 10.500 52 . 27112 OLA H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . 16.881 . 38.349 . 57.653 . 2.372 1.411 10.104 53 . 27112 OLA H183 H183 H183 3H18 . H . . N 0 . . . 0 no no . . . . 17.767 . 38.013 . 56.262 . 1.791 -0.188 10.625 54 . 27112 OLA 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 . DOUB C1 O1 no N 1 . 27112 OLA 2 . SING C1 O2 no N 2 . 27112 OLA 3 . SING C1 C2 no N 3 . 27112 OLA 4 . SING O2 HO2 no N 4 . 27112 OLA 5 . SING C2 C3 no N 5 . 27112 OLA 6 . SING C2 H21 no N 6 . 27112 OLA 7 . SING C2 H22 no N 7 . 27112 OLA 8 . SING C3 C4 no N 8 . 27112 OLA 9 . SING C3 H31 no N 9 . 27112 OLA 10 . SING C3 H32 no N 10 . 27112 OLA 11 . SING C4 C5 no N 11 . 27112 OLA 12 . SING C4 H41 no N 12 . 27112 OLA 13 . SING C4 H42 no N 13 . 27112 OLA 14 . SING C5 C6 no N 14 . 27112 OLA 15 . SING C5 H51 no N 15 . 27112 OLA 16 . SING C5 H52 no N 16 . 27112 OLA 17 . SING C6 C7 no N 17 . 27112 OLA 18 . SING C6 H61 no N 18 . 27112 OLA 19 . SING C6 H62 no N 19 . 27112 OLA 20 . SING C7 C8 no N 20 . 27112 OLA 21 . SING C7 H71 no N 21 . 27112 OLA 22 . SING C7 H72 no N 22 . 27112 OLA 23 . SING C8 C9 no N 23 . 27112 OLA 24 . SING C8 H81 no N 24 . 27112 OLA 25 . SING C8 H82 no N 25 . 27112 OLA 26 . DOUB C9 C10 no Z 26 . 27112 OLA 27 . SING C9 H9 no N 27 . 27112 OLA 28 . SING C10 C11 no N 28 . 27112 OLA 29 . SING C10 H10 no N 29 . 27112 OLA 30 . SING C11 C12 no N 30 . 27112 OLA 31 . SING C11 H111 no N 31 . 27112 OLA 32 . SING C11 H112 no N 32 . 27112 OLA 33 . SING C12 C13 no N 33 . 27112 OLA 34 . SING C12 H121 no N 34 . 27112 OLA 35 . SING C12 H122 no N 35 . 27112 OLA 36 . SING C13 C14 no N 36 . 27112 OLA 37 . SING C13 H131 no N 37 . 27112 OLA 38 . SING C13 H132 no N 38 . 27112 OLA 39 . SING C14 C15 no N 39 . 27112 OLA 40 . SING C14 H141 no N 40 . 27112 OLA 41 . SING C14 H142 no N 41 . 27112 OLA 42 . SING C15 C16 no N 42 . 27112 OLA 43 . SING C15 H151 no N 43 . 27112 OLA 44 . SING C15 H152 no N 44 . 27112 OLA 45 . SING C16 C17 no N 45 . 27112 OLA 46 . SING C16 H161 no N 46 . 27112 OLA 47 . SING C16 H162 no N 47 . 27112 OLA 48 . SING C17 C18 no N 48 . 27112 OLA 49 . SING C17 H171 no N 49 . 27112 OLA 50 . SING C17 H172 no N 50 . 27112 OLA 51 . SING C18 H181 no N 51 . 27112 OLA 52 . SING C18 H182 no N 52 . 27112 OLA 53 . SING C18 H183 no N 53 . 27112 OLA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27112 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 dFABP '[U-100% 13C; U-100% 15N]' . . 1 $dFABP . . 0.75 0.5 1 mM . . . . 27112 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27112 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 27112 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27112 1 5 DSS 'natural abundance' . . . . . . na . . na . . . . 27112 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27112 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27112 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 6.8 . pH 27112 1 pressure 1 . atm 27112 1 temperature 298 . K 27112 1 stop_ save_ ############################ # Computer software used # ############################ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 27112 _Software.ID 1 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27112 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27112 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27112 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27112 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 . . . 27112 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 27112 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 4 '3D HN(CA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 5 '3D CB(CA)(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 7 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27112 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 27112 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27112 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27112 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27112 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27112 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 27112 1 2 '3D HNCA' . . . 27112 1 3 '3D HN(CO)CA' . . . 27112 1 4 '3D HN(CA)CB' . . . 27112 1 5 '3D CB(CA)(CO)NH' . . . 27112 1 6 '3D HNCO' . . . 27112 1 7 '3D HCACO' . . . 27112 1 8 '3D HBHA(CO)NH' . . . 27112 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER HA H 1 5.041 0.000 1 . . . . . . 2 SER HA . 27112 1 2 . 1 1 3 3 PHE H H 1 7.898 0.004 2 . . . . . . 3 PHE H . 27112 1 3 . 1 1 3 3 PHE HA H 1 4.723 0.000 1 . . . . . . 3 PHE HA . 27112 1 4 . 1 1 3 3 PHE HB2 H 1 3.119 0.000 1 . . . . . . 3 PHE HB2 . 27112 1 5 . 1 1 3 3 PHE HB3 H 1 2.559 0.000 1 . . . . . . 3 PHE HB3 . 27112 1 6 . 1 1 3 3 PHE C C 13 175.561 0.036 3 . . . . . . 3 PHE C . 27112 1 7 . 1 1 3 3 PHE CA C 13 57.127 0.005 2 . . . . . . 3 PHE CA . 27112 1 8 . 1 1 3 3 PHE CB C 13 39.898 0.037 2 . . . . . . 3 PHE CB . 27112 1 9 . 1 1 3 3 PHE N N 15 128.269 0.041 2 . . . . . . 3 PHE N . 27112 1 10 . 1 1 4 4 VAL H H 1 7.202 0.012 13 . . . . . . 4 VAL H . 27112 1 11 . 1 1 4 4 VAL HA H 1 3.533 0.000 1 . . . . . . 4 VAL HA . 27112 1 12 . 1 1 4 4 VAL HB H 1 1.652 0.000 1 . . . . . . 4 VAL HB . 27112 1 13 . 1 1 4 4 VAL C C 13 177.787 0.012 3 . . . . . . 4 VAL C . 27112 1 14 . 1 1 4 4 VAL CA C 13 64.252 0.080 3 . . . . . . 4 VAL CA . 27112 1 15 . 1 1 4 4 VAL CB C 13 31.223 0.043 3 . . . . . . 4 VAL CB . 27112 1 16 . 1 1 4 4 VAL N N 15 123.971 0.088 13 . . . . . . 4 VAL N . 27112 1 17 . 1 1 5 5 GLY H H 1 9.496 0.005 11 . . . . . . 5 GLY H . 27112 1 18 . 1 1 5 5 GLY HA2 H 1 4.098 0.000 1 . . . . . . 5 GLY HA2 . 27112 1 19 . 1 1 5 5 GLY HA3 H 1 3.692 0.000 1 . . . . . . 5 GLY HA3 . 27112 1 20 . 1 1 5 5 GLY C C 13 174.257 0.001 2 . . . . . . 5 GLY C . 27112 1 21 . 1 1 5 5 GLY CA C 13 45.556 0.034 2 . . . . . . 5 GLY CA . 27112 1 22 . 1 1 5 5 GLY N N 15 115.557 0.045 11 . . . . . . 5 GLY N . 27112 1 23 . 1 1 6 6 LYS H H 1 7.533 0.003 6 . . . . . . 6 LYS H . 27112 1 24 . 1 1 6 6 LYS HA H 1 4.313 0.000 1 . . . . . . 6 LYS HA . 27112 1 25 . 1 1 6 6 LYS HB2 H 1 1.817 0.000 1 . . . . . . 6 LYS HB2 . 27112 1 26 . 1 1 6 6 LYS HB3 H 1 1.305 0.000 1 . . . . . . 6 LYS HB3 . 27112 1 27 . 1 1 6 6 LYS C C 13 174.832 0.045 3 . . . . . . 6 LYS C . 27112 1 28 . 1 1 6 6 LYS N N 15 119.942 0.039 6 . . . . . . 6 LYS N . 27112 1 29 . 1 1 7 7 LYS H H 1 8.411 0.005 8 . . . . . . 7 LYS H . 27112 1 30 . 1 1 7 7 LYS HA H 1 4.937 0.000 1 . . . . . . 7 LYS HA . 27112 1 31 . 1 1 7 7 LYS HB2 H 1 1.499 0.000 1 . . . . . . 7 LYS HB2 . 27112 1 32 . 1 1 7 7 LYS HB3 H 1 2.531 0.000 1 . . . . . . 7 LYS HB3 . 27112 1 33 . 1 1 7 7 LYS C C 13 175.498 0.048 2 . . . . . . 7 LYS C . 27112 1 34 . 1 1 7 7 LYS CA C 13 55.729 0.066 3 . . . . . . 7 LYS CA . 27112 1 35 . 1 1 7 7 LYS CB C 13 34.761 0.080 3 . . . . . . 7 LYS CB . 27112 1 36 . 1 1 7 7 LYS N N 15 123.179 0.060 8 . . . . . . 7 LYS N . 27112 1 37 . 1 1 8 8 TYR H H 1 8.946 0.008 11 . . . . . . 8 TYR H . 27112 1 38 . 1 1 8 8 TYR HA H 1 5.047 0.000 1 . . . . . . 8 TYR HA . 27112 1 39 . 1 1 8 8 TYR HB2 H 1 2.568 0.000 1 . . . . . . 8 TYR HB2 . 27112 1 40 . 1 1 8 8 TYR C C 13 174.687 0.000 1 . . . . . . 8 TYR C . 27112 1 41 . 1 1 8 8 TYR CA C 13 56.648 0.028 2 . . . . . . 8 TYR CA . 27112 1 42 . 1 1 8 8 TYR CB C 13 42.083 0.029 3 . . . . . . 8 TYR CB . 27112 1 43 . 1 1 8 8 TYR N N 15 121.121 0.109 11 . . . . . . 8 TYR N . 27112 1 44 . 1 1 9 9 LYS H H 1 9.472 0.005 11 . . . . . . 9 LYS H . 27112 1 45 . 1 1 9 9 LYS HA H 1 4.059 0.000 1 . . . . . . 9 LYS HA . 27112 1 46 . 1 1 9 9 LYS C C 13 176.859 0.018 3 . . . . . . 9 LYS C . 27112 1 47 . 1 1 9 9 LYS CA C 13 54.967 0.028 3 . . . . . . 9 LYS CA . 27112 1 48 . 1 1 9 9 LYS CB C 13 36.775 0.072 3 . . . . . . 9 LYS CB . 27112 1 49 . 1 1 9 9 LYS N N 15 124.159 0.040 11 . . . . . . 9 LYS N . 27112 1 50 . 1 1 10 10 LEU H H 1 8.093 0.016 11 . . . . . . 10 LEU H . 27112 1 51 . 1 1 10 10 LEU HB2 H 1 3.056 0.000 1 . . . . . . 10 LEU HB2 . 27112 1 52 . 1 1 10 10 LEU C C 13 174.284 0.041 3 . . . . . . 10 LEU C . 27112 1 53 . 1 1 10 10 LEU CA C 13 57.895 0.029 3 . . . . . . 10 LEU CA . 27112 1 54 . 1 1 10 10 LEU CB C 13 42.096 0.055 3 . . . . . . 10 LEU CB . 27112 1 55 . 1 1 10 10 LEU N N 15 130.295 0.109 11 . . . . . . 10 LEU N . 27112 1 56 . 1 1 11 11 ASP H H 1 9.689 0.003 11 . . . . . . 11 ASP H . 27112 1 57 . 1 1 11 11 ASP HA H 1 4.829 0.000 1 . . . . . . 11 ASP HA . 27112 1 58 . 1 1 11 11 ASP HB2 H 1 2.407 0.000 1 . . . . . . 11 ASP HB2 . 27112 1 59 . 1 1 11 11 ASP C C 13 175.011 0.023 3 . . . . . . 11 ASP C . 27112 1 60 . 1 1 11 11 ASP CA C 13 55.180 0.040 3 . . . . . . 11 ASP CA . 27112 1 61 . 1 1 11 11 ASP CB C 13 46.193 0.033 3 . . . . . . 11 ASP CB . 27112 1 62 . 1 1 11 11 ASP N N 15 127.880 0.045 11 . . . . . . 11 ASP N . 27112 1 63 . 1 1 12 12 LYS H H 1 7.853 0.003 12 . . . . . . 12 LYS H . 27112 1 64 . 1 1 12 12 LYS HA H 1 4.504 0.000 1 . . . . . . 12 LYS HA . 27112 1 65 . 1 1 12 12 LYS HB2 H 1 1.608 0.000 1 . . . . . . 12 LYS HB2 . 27112 1 66 . 1 1 12 12 LYS C C 13 174.263 0.010 3 . . . . . . 12 LYS C . 27112 1 67 . 1 1 12 12 LYS CA C 13 55.373 0.007 3 . . . . . . 12 LYS CA . 27112 1 68 . 1 1 12 12 LYS CB C 13 36.345 0.046 3 . . . . . . 12 LYS CB . 27112 1 69 . 1 1 12 12 LYS N N 15 115.571 0.041 12 . . . . . . 12 LYS N . 27112 1 70 . 1 1 13 13 SER H H 1 8.593 0.004 12 . . . . . . 13 SER H . 27112 1 71 . 1 1 13 13 SER HA H 1 4.852 0.000 1 . . . . . . 13 SER HA . 27112 1 72 . 1 1 13 13 SER HB2 H 1 3.596 0.000 1 . . . . . . 13 SER HB2 . 27112 1 73 . 1 1 13 13 SER C C 13 173.413 0.007 2 . . . . . . 13 SER C . 27112 1 74 . 1 1 13 13 SER CA C 13 57.120 0.045 3 . . . . . . 13 SER CA . 27112 1 75 . 1 1 13 13 SER CB C 13 64.552 0.043 3 . . . . . . 13 SER CB . 27112 1 76 . 1 1 13 13 SER N N 15 116.444 0.060 12 . . . . . . 13 SER N . 27112 1 77 . 1 1 14 14 GLU H H 1 8.833 0.005 11 . . . . . . 14 GLU H . 27112 1 78 . 1 1 14 14 GLU HA H 1 4.734 0.000 1 . . . . . . 14 GLU HA . 27112 1 79 . 1 1 14 14 GLU HB2 H 1 1.980 0.000 1 . . . . . . 14 GLU HB2 . 27112 1 80 . 1 1 14 14 GLU C C 13 176.072 0.022 3 . . . . . . 14 GLU C . 27112 1 81 . 1 1 14 14 GLU CA C 13 55.391 0.022 3 . . . . . . 14 GLU CA . 27112 1 82 . 1 1 14 14 GLU CB C 13 32.822 0.040 3 . . . . . . 14 GLU CB . 27112 1 83 . 1 1 14 14 GLU N N 15 128.520 0.105 11 . . . . . . 14 GLU N . 27112 1 84 . 1 1 15 15 ASN H H 1 9.436 0.004 9 . . . . . . 15 ASN H . 27112 1 85 . 1 1 15 15 ASN HB2 H 1 3.453 0.000 1 . . . . . . 15 ASN HB2 . 27112 1 86 . 1 1 15 15 ASN HB3 H 1 2.967 0.000 1 . . . . . . 15 ASN HB3 . 27112 1 87 . 1 1 15 15 ASN N N 15 121.481 0.043 9 . . . . . . 15 ASN N . 27112 1 88 . 1 1 16 16 PHE H H 1 8.803 0.002 3 . . . . . . 16 PHE H . 27112 1 89 . 1 1 16 16 PHE HA H 1 4.987 0.000 1 . . . . . . 16 PHE HA . 27112 1 90 . 1 1 16 16 PHE C C 13 177.871 0.012 2 . . . . . . 16 PHE C . 27112 1 91 . 1 1 16 16 PHE CA C 13 59.137 0.000 1 . . . . . . 16 PHE CA . 27112 1 92 . 1 1 16 16 PHE CB C 13 39.126 0.036 2 . . . . . . 16 PHE CB . 27112 1 93 . 1 1 16 16 PHE N N 15 120.254 0.067 3 . . . . . . 16 PHE N . 27112 1 94 . 1 1 17 17 ASP H H 1 8.815 0.004 10 . . . . . . 17 ASP H . 27112 1 95 . 1 1 17 17 ASP HA H 1 4.197 0.000 1 . . . . . . 17 ASP HA . 27112 1 96 . 1 1 17 17 ASP HB2 H 1 2.733 0.000 1 . . . . . . 17 ASP HB2 . 27112 1 97 . 1 1 17 17 ASP HB3 H 1 2.416 0.000 1 . . . . . . 17 ASP HB3 . 27112 1 98 . 1 1 17 17 ASP C C 13 178.285 0.028 3 . . . . . . 17 ASP C . 27112 1 99 . 1 1 17 17 ASP CA C 13 58.973 0.031 3 . . . . . . 17 ASP CA . 27112 1 100 . 1 1 17 17 ASP CB C 13 42.022 0.057 3 . . . . . . 17 ASP CB . 27112 1 101 . 1 1 17 17 ASP N N 15 119.937 0.105 10 . . . . . . 17 ASP N . 27112 1 102 . 1 1 18 18 GLU H H 1 8.420 0.004 13 . . . . . . 18 GLU H . 27112 1 103 . 1 1 18 18 GLU HA H 1 3.678 0.000 1 . . . . . . 18 GLU HA . 27112 1 104 . 1 1 18 18 GLU HB2 H 1 1.892 0.000 1 . . . . . . 18 GLU HB2 . 27112 1 105 . 1 1 18 18 GLU C C 13 179.043 0.009 3 . . . . . . 18 GLU C . 27112 1 106 . 1 1 18 18 GLU CA C 13 60.167 0.024 3 . . . . . . 18 GLU CA . 27112 1 107 . 1 1 18 18 GLU CB C 13 28.676 0.030 3 . . . . . . 18 GLU CB . 27112 1 108 . 1 1 18 18 GLU N N 15 117.868 0.059 13 . . . . . . 18 GLU N . 27112 1 109 . 1 1 19 19 TYR H H 1 7.626 0.004 12 . . . . . . 19 TYR H . 27112 1 110 . 1 1 19 19 TYR HA H 1 3.628 0.000 1 . . . . . . 19 TYR HA . 27112 1 111 . 1 1 19 19 TYR HB2 H 1 2.758 0.000 1 . . . . . . 19 TYR HB2 . 27112 1 112 . 1 1 19 19 TYR HB3 H 1 3.277 0.000 1 . . . . . . 19 TYR HB3 . 27112 1 113 . 1 1 19 19 TYR C C 13 175.759 0.037 3 . . . . . . 19 TYR C . 27112 1 114 . 1 1 19 19 TYR CA C 13 62.721 0.013 3 . . . . . . 19 TYR CA . 27112 1 115 . 1 1 19 19 TYR CB C 13 38.968 0.046 3 . . . . . . 19 TYR CB . 27112 1 116 . 1 1 19 19 TYR N N 15 120.253 0.058 12 . . . . . . 19 TYR N . 27112 1 117 . 1 1 20 20 MET H H 1 8.261 0.005 11 . . . . . . 20 MET H . 27112 1 118 . 1 1 20 20 MET HA H 1 3.342 0.000 1 . . . . . . 20 MET HA . 27112 1 119 . 1 1 20 20 MET HB2 H 1 2.071 0.000 1 . . . . . . 20 MET HB2 . 27112 1 120 . 1 1 20 20 MET HB3 H 1 1.264 0.000 1 . . . . . . 20 MET HB3 . 27112 1 121 . 1 1 20 20 MET C C 13 178.702 0.014 3 . . . . . . 20 MET C . 27112 1 122 . 1 1 20 20 MET N N 15 115.955 0.079 11 . . . . . . 20 MET N . 27112 1 123 . 1 1 21 21 LYS H H 1 8.651 0.004 9 . . . . . . 21 LYS H . 27112 1 124 . 1 1 21 21 LYS HA H 1 3.691 0.000 1 . . . . . . 21 LYS HA . 27112 1 125 . 1 1 21 21 LYS HB2 H 1 1.674 0.000 1 . . . . . . 21 LYS HB2 . 27112 1 126 . 1 1 21 21 LYS C C 13 180.808 0.011 3 . . . . . . 21 LYS C . 27112 1 127 . 1 1 21 21 LYS CA C 13 60.377 0.012 3 . . . . . . 21 LYS CA . 27112 1 128 . 1 1 21 21 LYS CB C 13 32.288 0.036 3 . . . . . . 21 LYS CB . 27112 1 129 . 1 1 21 21 LYS N N 15 120.113 0.052 9 . . . . . . 21 LYS N . 27112 1 130 . 1 1 22 22 GLU H H 1 7.834 0.004 12 . . . . . . 22 GLU H . 27112 1 131 . 1 1 22 22 GLU HA H 1 3.826 0.000 1 . . . . . . 22 GLU HA . 27112 1 132 . 1 1 22 22 GLU HB2 H 1 1.803 0.000 1 . . . . . . 22 GLU HB2 . 27112 1 133 . 1 1 22 22 GLU C C 13 178.103 0.022 3 . . . . . . 22 GLU C . 27112 1 134 . 1 1 22 22 GLU CA C 13 58.406 0.031 3 . . . . . . 22 GLU CA . 27112 1 135 . 1 1 22 22 GLU CB C 13 29.099 0.028 3 . . . . . . 22 GLU CB . 27112 1 136 . 1 1 22 22 GLU N N 15 121.782 0.065 12 . . . . . . 22 GLU N . 27112 1 137 . 1 1 23 23 LEU H H 1 7.295 0.003 12 . . . . . . 23 LEU H . 27112 1 138 . 1 1 23 23 LEU HA H 1 3.752 0.000 1 . . . . . . 23 LEU HA . 27112 1 139 . 1 1 23 23 LEU HB2 H 1 1.320 0.000 1 . . . . . . 23 LEU HB2 . 27112 1 140 . 1 1 23 23 LEU C C 13 177.245 0.039 3 . . . . . . 23 LEU C . 27112 1 141 . 1 1 23 23 LEU CA C 13 55.415 0.013 3 . . . . . . 23 LEU CA . 27112 1 142 . 1 1 23 23 LEU CB C 13 43.802 0.110 3 . . . . . . 23 LEU CB . 27112 1 143 . 1 1 23 23 LEU N N 15 117.395 0.050 12 . . . . . . 23 LEU N . 27112 1 144 . 1 1 24 24 GLY H H 1 7.673 0.004 10 . . . . . . 24 GLY H . 27112 1 145 . 1 1 24 24 GLY CA C 13 45.112 0.000 1 . . . . . . 24 GLY CA . 27112 1 146 . 1 1 24 24 GLY N N 15 106.546 0.055 10 . . . . . . 24 GLY N . 27112 1 147 . 1 1 26 26 GLY HA2 H 1 3.930 0.000 1 . . . . . . 26 GLY HA2 . 27112 1 148 . 1 1 26 26 GLY C C 13 174.453 0.007 2 . . . . . . 26 GLY C . 27112 1 149 . 1 1 26 26 GLY CA C 13 45.314 0.000 2 . . . . . . 26 GLY CA . 27112 1 150 . 1 1 27 27 LEU H H 1 8.336 0.005 9 . . . . . . 27 LEU H . 27112 1 151 . 1 1 27 27 LEU HA H 1 3.699 0.000 1 . . . . . . 27 LEU HA . 27112 1 152 . 1 1 27 27 LEU HB2 H 1 1.575 0.000 1 . . . . . . 27 LEU HB2 . 27112 1 153 . 1 1 27 27 LEU C C 13 178.876 0.011 2 . . . . . . 27 LEU C . 27112 1 154 . 1 1 27 27 LEU CA C 13 59.496 0.009 3 . . . . . . 27 LEU CA . 27112 1 155 . 1 1 27 27 LEU CB C 13 42.508 0.070 3 . . . . . . 27 LEU CB . 27112 1 156 . 1 1 27 27 LEU N N 15 120.980 0.097 9 . . . . . . 27 LEU N . 27112 1 157 . 1 1 28 28 VAL H H 1 8.395 0.004 11 . . . . . . 28 VAL H . 27112 1 158 . 1 1 28 28 VAL HA H 1 3.477 0.000 1 . . . . . . 28 VAL HA . 27112 1 159 . 1 1 28 28 VAL HB H 1 1.939 0.000 1 . . . . . . 28 VAL HB . 27112 1 160 . 1 1 28 28 VAL C C 13 178.688 0.067 3 . . . . . . 28 VAL C . 27112 1 161 . 1 1 28 28 VAL CA C 13 66.759 0.129 3 . . . . . . 28 VAL CA . 27112 1 162 . 1 1 28 28 VAL CB C 13 31.393 0.026 3 . . . . . . 28 VAL CB . 27112 1 163 . 1 1 28 28 VAL N N 15 118.078 0.041 11 . . . . . . 28 VAL N . 27112 1 164 . 1 1 29 29 THR H H 1 7.509 0.004 9 . . . . . . 29 THR H . 27112 1 165 . 1 1 29 29 THR HA H 1 3.868 0.000 1 . . . . . . 29 THR HA . 27112 1 166 . 1 1 29 29 THR HB H 1 3.638 0.000 1 . . . . . . 29 THR HB . 27112 1 167 . 1 1 29 29 THR C C 13 176.471 0.000 1 . . . . . . 29 THR C . 27112 1 168 . 1 1 29 29 THR N N 15 117.927 0.078 9 . . . . . . 29 THR N . 27112 1 169 . 1 1 30 30 ARG H H 1 8.673 0.004 7 . . . . . . 30 ARG H . 27112 1 170 . 1 1 30 30 ARG HA H 1 3.925 0.000 1 . . . . . . 30 ARG HA . 27112 1 171 . 1 1 30 30 ARG HB2 H 1 1.718 0.000 1 . . . . . . 30 ARG HB2 . 27112 1 172 . 1 1 30 30 ARG C C 13 178.378 0.013 3 . . . . . . 30 ARG C . 27112 1 173 . 1 1 30 30 ARG CA C 13 59.845 0.015 2 . . . . . . 30 ARG CA . 27112 1 174 . 1 1 30 30 ARG CB C 13 30.186 0.063 3 . . . . . . 30 ARG CB . 27112 1 175 . 1 1 30 30 ARG N N 15 123.076 0.044 7 . . . . . . 30 ARG N . 27112 1 176 . 1 1 31 31 LYS H H 1 8.068 0.004 11 . . . . . . 31 LYS H . 27112 1 177 . 1 1 31 31 LYS HA H 1 3.901 0.000 1 . . . . . . 31 LYS HA . 27112 1 178 . 1 1 31 31 LYS HB2 H 1 1.794 0.000 1 . . . . . . 31 LYS HB2 . 27112 1 179 . 1 1 31 31 LYS C C 13 180.594 0.016 3 . . . . . . 31 LYS C . 27112 1 180 . 1 1 31 31 LYS CA C 13 59.869 0.022 3 . . . . . . 31 LYS CA . 27112 1 181 . 1 1 31 31 LYS CB C 13 31.759 0.184 3 . . . . . . 31 LYS CB . 27112 1 182 . 1 1 31 31 LYS N N 15 118.681 0.056 11 . . . . . . 31 LYS N . 27112 1 183 . 1 1 32 32 MET H H 1 7.329 0.003 11 . . . . . . 32 MET H . 27112 1 184 . 1 1 32 32 MET HA H 1 4.082 0.000 1 . . . . . . 32 MET HA . 27112 1 185 . 1 1 32 32 MET C C 13 179.224 0.024 3 . . . . . . 32 MET C . 27112 1 186 . 1 1 32 32 MET CA C 13 57.718 0.009 3 . . . . . . 32 MET CA . 27112 1 187 . 1 1 32 32 MET N N 15 117.871 0.036 11 . . . . . . 32 MET N . 27112 1 188 . 1 1 33 33 GLY H H 1 8.923 0.006 8 . . . . . . 33 GLY H . 27112 1 189 . 1 1 33 33 GLY HA2 H 1 3.700 0.000 1 . . . . . . 33 GLY HA2 . 27112 1 190 . 1 1 33 33 GLY C C 13 175.509 0.014 2 . . . . . . 33 GLY C . 27112 1 191 . 1 1 33 33 GLY CA C 13 47.994 0.011 3 . . . . . . 33 GLY CA . 27112 1 192 . 1 1 33 33 GLY N N 15 107.748 0.052 8 . . . . . . 33 GLY N . 27112 1 193 . 1 1 34 34 ASN H H 1 8.460 0.003 8 . . . . . . 34 ASN H . 27112 1 194 . 1 1 34 34 ASN HA H 1 4.804 0.000 1 . . . . . . 34 ASN HA . 27112 1 195 . 1 1 34 34 ASN HB2 H 1 2.806 0.000 1 . . . . . . 34 ASN HB2 . 27112 1 196 . 1 1 34 34 ASN HB3 H 1 2.572 0.000 1 . . . . . . 34 ASN HB3 . 27112 1 197 . 1 1 34 34 ASN C C 13 175.888 0.025 3 . . . . . . 34 ASN C . 27112 1 198 . 1 1 34 34 ASN CA C 13 55.238 0.027 3 . . . . . . 34 ASN CA . 27112 1 199 . 1 1 34 34 ASN CB C 13 39.570 0.035 3 . . . . . . 34 ASN CB . 27112 1 200 . 1 1 34 34 ASN N N 15 116.877 0.054 8 . . . . . . 34 ASN N . 27112 1 201 . 1 1 35 35 SER H H 1 7.687 0.003 13 . . . . . . 35 SER H . 27112 1 202 . 1 1 35 35 SER HA H 1 4.585 0.000 1 . . . . . . 35 SER HA . 27112 1 203 . 1 1 35 35 SER HB2 H 1 3.881 0.000 1 . . . . . . 35 SER HB2 . 27112 1 204 . 1 1 35 35 SER C C 13 174.558 0.014 2 . . . . . . 35 SER C . 27112 1 205 . 1 1 35 35 SER CA C 13 59.308 0.025 3 . . . . . . 35 SER CA . 27112 1 206 . 1 1 35 35 SER CB C 13 65.099 0.053 3 . . . . . . 35 SER CB . 27112 1 207 . 1 1 35 35 SER N N 15 112.987 0.043 13 . . . . . . 35 SER N . 27112 1 208 . 1 1 36 36 LEU H H 1 7.231 0.003 10 . . . . . . 36 LEU H . 27112 1 209 . 1 1 36 36 LEU CA C 13 54.923 0.000 1 . . . . . . 36 LEU CA . 27112 1 210 . 1 1 36 36 LEU CB C 13 44.329 0.000 1 . . . . . . 36 LEU CB . 27112 1 211 . 1 1 36 36 LEU N N 15 120.833 0.072 10 . . . . . . 36 LEU N . 27112 1 212 . 1 1 37 37 SER H H 1 7.567 0.000 1 . . . . . . 37 SER H . 27112 1 213 . 1 1 37 37 SER N N 15 111.520 0.000 1 . . . . . . 37 SER N . 27112 1 214 . 1 1 38 38 PRO HA H 1 4.925 0.000 1 . . . . . . 38 PRO HA . 27112 1 215 . 1 1 38 38 PRO HB2 H 1 2.014 0.000 1 . . . . . . 38 PRO HB2 . 27112 1 216 . 1 1 38 38 PRO C C 13 175.230 0.015 2 . . . . . . 38 PRO C . 27112 1 217 . 1 1 38 38 PRO CA C 13 62.328 0.027 2 . . . . . . 38 PRO CA . 27112 1 218 . 1 1 38 38 PRO CB C 13 34.321 0.046 2 . . . . . . 38 PRO CB . 27112 1 219 . 1 1 39 39 THR H H 1 8.655 0.005 12 . . . . . . 39 THR H . 27112 1 220 . 1 1 39 39 THR HA H 1 5.737 0.000 1 . . . . . . 39 THR HA . 27112 1 221 . 1 1 39 39 THR HB H 1 3.992 0.000 1 . . . . . . 39 THR HB . 27112 1 222 . 1 1 39 39 THR C C 13 174.119 0.016 3 . . . . . . 39 THR C . 27112 1 223 . 1 1 39 39 THR CA C 13 60.439 0.017 3 . . . . . . 39 THR CA . 27112 1 224 . 1 1 39 39 THR CB C 13 71.700 0.040 3 . . . . . . 39 THR CB . 27112 1 225 . 1 1 39 39 THR N N 15 110.960 0.076 12 . . . . . . 39 THR N . 27112 1 226 . 1 1 40 40 VAL H H 1 9.389 0.004 11 . . . . . . 40 VAL H . 27112 1 227 . 1 1 40 40 VAL HA H 1 5.078 0.000 1 . . . . . . 40 VAL HA . 27112 1 228 . 1 1 40 40 VAL HB H 1 1.319 0.000 1 . . . . . . 40 VAL HB . 27112 1 229 . 1 1 40 40 VAL CA C 13 61.268 0.013 3 . . . . . . 40 VAL CA . 27112 1 230 . 1 1 40 40 VAL CB C 13 36.101 0.052 2 . . . . . . 40 VAL CB . 27112 1 231 . 1 1 40 40 VAL N N 15 124.232 0.052 11 . . . . . . 40 VAL N . 27112 1 232 . 1 1 41 41 GLU H H 1 8.436 0.003 8 . . . . . . 41 GLU H . 27112 1 233 . 1 1 41 41 GLU HA H 1 4.986 0.000 1 . . . . . . 41 GLU HA . 27112 1 234 . 1 1 41 41 GLU HB2 H 1 1.871 0.000 1 . . . . . . 41 GLU HB2 . 27112 1 235 . 1 1 41 41 GLU C C 13 175.071 0.000 1 . . . . . . 41 GLU C . 27112 1 236 . 1 1 41 41 GLU CA C 13 55.478 0.033 3 . . . . . . 41 GLU CA . 27112 1 237 . 1 1 41 41 GLU CB C 13 35.407 0.056 3 . . . . . . 41 GLU CB . 27112 1 238 . 1 1 41 41 GLU N N 15 123.834 0.026 8 . . . . . . 41 GLU N . 27112 1 239 . 1 1 42 42 VAL H H 1 10.268 0.013 11 . . . . . . 42 VAL H . 27112 1 240 . 1 1 42 42 VAL HA H 1 5.401 0.000 1 . . . . . . 42 VAL HA . 27112 1 241 . 1 1 42 42 VAL HB H 1 2.038 0.000 1 . . . . . . 42 VAL HB . 27112 1 242 . 1 1 42 42 VAL C C 13 175.430 0.016 3 . . . . . . 42 VAL C . 27112 1 243 . 1 1 42 42 VAL CA C 13 60.770 0.028 3 . . . . . . 42 VAL CA . 27112 1 244 . 1 1 42 42 VAL CB C 13 33.408 0.029 3 . . . . . . 42 VAL CB . 27112 1 245 . 1 1 42 42 VAL N N 15 129.701 0.044 11 . . . . . . 42 VAL N . 27112 1 246 . 1 1 43 43 THR H H 1 9.434 0.003 12 . . . . . . 43 THR H . 27112 1 247 . 1 1 43 43 THR HA H 1 4.526 0.000 1 . . . . . . 43 THR HA . 27112 1 248 . 1 1 43 43 THR HB H 1 4.104 0.000 1 . . . . . . 43 THR HB . 27112 1 249 . 1 1 43 43 THR C C 13 172.319 0.006 2 . . . . . . 43 THR C . 27112 1 250 . 1 1 43 43 THR CA C 13 60.117 0.024 3 . . . . . . 43 THR CA . 27112 1 251 . 1 1 43 43 THR CB C 13 71.687 0.046 3 . . . . . . 43 THR CB . 27112 1 252 . 1 1 43 43 THR N N 15 118.674 0.044 12 . . . . . . 43 THR N . 27112 1 253 . 1 1 44 44 LEU H H 1 8.156 0.003 11 . . . . . . 44 LEU H . 27112 1 254 . 1 1 44 44 LEU HA H 1 4.356 0.000 1 . . . . . . 44 LEU HA . 27112 1 255 . 1 1 44 44 LEU HB2 H 1 1.201 0.000 1 . . . . . . 44 LEU HB2 . 27112 1 256 . 1 1 44 44 LEU HB3 H 1 0.624 0.000 1 . . . . . . 44 LEU HB3 . 27112 1 257 . 1 1 44 44 LEU C C 13 174.737 0.023 3 . . . . . . 44 LEU C . 27112 1 258 . 1 1 44 44 LEU CA C 13 54.548 0.049 3 . . . . . . 44 LEU CA . 27112 1 259 . 1 1 44 44 LEU CB C 13 46.284 0.039 3 . . . . . . 44 LEU CB . 27112 1 260 . 1 1 44 44 LEU N N 15 121.408 0.043 11 . . . . . . 44 LEU N . 27112 1 261 . 1 1 45 45 GLU H H 1 8.083 0.004 13 . . . . . . 45 GLU H . 27112 1 262 . 1 1 45 45 GLU HA H 1 4.278 0.000 1 . . . . . . 45 GLU HA . 27112 1 263 . 1 1 45 45 GLU HB2 H 1 1.685 0.000 1 . . . . . . 45 GLU HB2 . 27112 1 264 . 1 1 45 45 GLU C C 13 176.250 0.005 3 . . . . . . 45 GLU C . 27112 1 265 . 1 1 45 45 GLU CA C 13 55.106 0.046 3 . . . . . . 45 GLU CA . 27112 1 266 . 1 1 45 45 GLU CB C 13 31.284 0.016 3 . . . . . . 45 GLU CB . 27112 1 267 . 1 1 45 45 GLU N N 15 127.675 0.071 13 . . . . . . 45 GLU N . 27112 1 268 . 1 1 46 46 GLY H H 1 8.967 0.004 11 . . . . . . 46 GLY H . 27112 1 269 . 1 1 46 46 GLY HA2 H 1 4.130 0.000 1 . . . . . . 46 GLY HA2 . 27112 1 270 . 1 1 46 46 GLY HA3 H 1 3.379 0.000 1 . . . . . . 46 GLY HA3 . 27112 1 271 . 1 1 46 46 GLY C C 13 173.389 0.007 3 . . . . . . 46 GLY C . 27112 1 272 . 1 1 46 46 GLY CA C 13 47.675 0.021 3 . . . . . . 46 GLY CA . 27112 1 273 . 1 1 46 46 GLY N N 15 117.913 0.045 11 . . . . . . 46 GLY N . 27112 1 274 . 1 1 47 47 ASP H H 1 8.377 0.005 10 . . . . . . 47 ASP H . 27112 1 275 . 1 1 47 47 ASP HA H 1 4.438 0.000 1 . . . . . . 47 ASP HA . 27112 1 276 . 1 1 47 47 ASP HB2 H 1 2.789 0.000 1 . . . . . . 47 ASP HB2 . 27112 1 277 . 1 1 47 47 ASP HB3 H 1 2.546 0.000 1 . . . . . . 47 ASP HB3 . 27112 1 278 . 1 1 47 47 ASP C C 13 175.152 0.019 3 . . . . . . 47 ASP C . 27112 1 279 . 1 1 47 47 ASP CA C 13 52.992 0.026 3 . . . . . . 47 ASP CA . 27112 1 280 . 1 1 47 47 ASP CB C 13 41.213 0.043 3 . . . . . . 47 ASP CB . 27112 1 281 . 1 1 47 47 ASP N N 15 126.650 0.074 10 . . . . . . 47 ASP N . 27112 1 282 . 1 1 48 48 THR H H 1 8.091 0.004 13 . . . . . . 48 THR H . 27112 1 283 . 1 1 48 48 THR HA H 1 4.287 0.000 1 . . . . . . 48 THR HA . 27112 1 284 . 1 1 48 48 THR HB H 1 3.940 0.000 1 . . . . . . 48 THR HB . 27112 1 285 . 1 1 48 48 THR C C 13 174.571 0.032 3 . . . . . . 48 THR C . 27112 1 286 . 1 1 48 48 THR CA C 13 62.559 0.018 3 . . . . . . 48 THR CA . 27112 1 287 . 1 1 48 48 THR CB C 13 69.992 0.037 3 . . . . . . 48 THR CB . 27112 1 288 . 1 1 48 48 THR N N 15 116.404 0.075 13 . . . . . . 48 THR N . 27112 1 289 . 1 1 49 49 TYR H H 1 9.036 0.004 11 . . . . . . 49 TYR H . 27112 1 290 . 1 1 49 49 TYR HA H 1 4.582 0.000 1 . . . . . . 49 TYR HA . 27112 1 291 . 1 1 49 49 TYR HB2 H 1 3.678 0.000 1 . . . . . . 49 TYR HB2 . 27112 1 292 . 1 1 49 49 TYR HB3 H 1 1.840 0.000 1 . . . . . . 49 TYR HB3 . 27112 1 293 . 1 1 49 49 TYR C C 13 176.971 0.015 2 . . . . . . 49 TYR C . 27112 1 294 . 1 1 49 49 TYR CA C 13 57.641 0.007 3 . . . . . . 49 TYR CA . 27112 1 295 . 1 1 49 49 TYR CB C 13 42.122 0.037 3 . . . . . . 49 TYR CB . 27112 1 296 . 1 1 49 49 TYR N N 15 133.273 0.070 11 . . . . . . 49 TYR N . 27112 1 297 . 1 1 50 50 THR H H 1 8.815 0.005 12 . . . . . . 50 THR H . 27112 1 298 . 1 1 50 50 THR HA H 1 5.221 0.000 1 . . . . . . 50 THR HA . 27112 1 299 . 1 1 50 50 THR HB H 1 3.653 0.000 1 . . . . . . 50 THR HB . 27112 1 300 . 1 1 50 50 THR C C 13 173.048 0.019 2 . . . . . . 50 THR C . 27112 1 301 . 1 1 50 50 THR CA C 13 61.790 0.016 3 . . . . . . 50 THR CA . 27112 1 302 . 1 1 50 50 THR CB C 13 71.691 0.045 3 . . . . . . 50 THR CB . 27112 1 303 . 1 1 50 50 THR N N 15 114.930 0.066 12 . . . . . . 50 THR N . 27112 1 304 . 1 1 51 51 LEU H H 1 9.350 0.004 12 . . . . . . 51 LEU H . 27112 1 305 . 1 1 51 51 LEU HA H 1 5.242 0.000 1 . . . . . . 51 LEU HA . 27112 1 306 . 1 1 51 51 LEU HB2 H 1 1.967 0.000 1 . . . . . . 51 LEU HB2 . 27112 1 307 . 1 1 51 51 LEU HB3 H 1 1.409 0.000 1 . . . . . . 51 LEU HB3 . 27112 1 308 . 1 1 51 51 LEU C C 13 176.516 0.004 3 . . . . . . 51 LEU C . 27112 1 309 . 1 1 51 51 LEU CA C 13 54.560 0.021 3 . . . . . . 51 LEU CA . 27112 1 310 . 1 1 51 51 LEU CB C 13 45.463 0.089 3 . . . . . . 51 LEU CB . 27112 1 311 . 1 1 51 51 LEU N N 15 130.007 0.056 12 . . . . . . 51 LEU N . 27112 1 312 . 1 1 52 52 THR H H 1 9.391 0.006 13 . . . . . . 52 THR H . 27112 1 313 . 1 1 52 52 THR HA H 1 5.087 0.000 1 . . . . . . 52 THR HA . 27112 1 314 . 1 1 52 52 THR HB H 1 3.951 0.000 1 . . . . . . 52 THR HB . 27112 1 315 . 1 1 52 52 THR C C 13 174.179 0.187 3 . . . . . . 52 THR C . 27112 1 316 . 1 1 52 52 THR CA C 13 62.703 0.024 3 . . . . . . 52 THR CA . 27112 1 317 . 1 1 52 52 THR CB C 13 69.746 0.071 3 . . . . . . 52 THR CB . 27112 1 318 . 1 1 52 52 THR N N 15 127.738 0.059 13 . . . . . . 52 THR N . 27112 1 319 . 1 1 53 53 THR H H 1 9.475 0.004 11 . . . . . . 53 THR H . 27112 1 320 . 1 1 53 53 THR HB H 1 2.519 0.000 1 . . . . . . 53 THR HB . 27112 1 321 . 1 1 53 53 THR C C 13 179.392 0.128 2 . . . . . . 53 THR C . 27112 1 322 . 1 1 53 53 THR CA C 13 62.007 0.000 1 . . . . . . 53 THR CA . 27112 1 323 . 1 1 53 53 THR N N 15 128.190 0.074 11 . . . . . . 53 THR N . 27112 1 324 . 1 1 54 54 THR H H 1 8.232 0.024 3 . . . . . . 54 THR H . 27112 1 325 . 1 1 54 54 THR N N 15 122.026 0.199 3 . . . . . . 54 THR N . 27112 1 326 . 1 1 56 56 THR HA H 1 3.957 0.000 1 . . . . . . 56 THR HA . 27112 1 327 . 1 1 56 56 THR HB H 1 4.135 0.000 1 . . . . . . 56 THR HB . 27112 1 328 . 1 1 56 56 THR C C 13 175.023 0.000 1 . . . . . . 56 THR C . 27112 1 329 . 1 1 56 56 THR CA C 13 64.361 0.039 2 . . . . . . 56 THR CA . 27112 1 330 . 1 1 56 56 THR CB C 13 68.601 0.070 2 . . . . . . 56 THR CB . 27112 1 331 . 1 1 57 57 PHE H H 1 7.309 0.002 11 . . . . . . 57 PHE H . 27112 1 332 . 1 1 57 57 PHE HA H 1 4.596 0.000 1 . . . . . . 57 PHE HA . 27112 1 333 . 1 1 57 57 PHE HB2 H 1 3.209 0.000 1 . . . . . . 57 PHE HB2 . 27112 1 334 . 1 1 57 57 PHE HB3 H 1 2.655 0.000 1 . . . . . . 57 PHE HB3 . 27112 1 335 . 1 1 57 57 PHE C C 13 174.634 0.007 2 . . . . . . 57 PHE C . 27112 1 336 . 1 1 57 57 PHE CA C 13 58.296 0.017 2 . . . . . . 57 PHE CA . 27112 1 337 . 1 1 57 57 PHE CB C 13 41.885 0.053 3 . . . . . . 57 PHE CB . 27112 1 338 . 1 1 57 57 PHE N N 15 119.476 0.069 11 . . . . . . 57 PHE N . 27112 1 339 . 1 1 58 58 LYS H H 1 6.970 0.003 11 . . . . . . 58 LYS H . 27112 1 340 . 1 1 58 58 LYS HA H 1 4.243 0.000 1 . . . . . . 58 LYS HA . 27112 1 341 . 1 1 58 58 LYS HB2 H 1 1.345 0.000 1 . . . . . . 58 LYS HB2 . 27112 1 342 . 1 1 58 58 LYS C C 13 174.786 0.020 3 . . . . . . 58 LYS C . 27112 1 343 . 1 1 58 58 LYS CA C 13 56.333 0.010 3 . . . . . . 58 LYS CA . 27112 1 344 . 1 1 58 58 LYS CB C 13 36.743 0.051 3 . . . . . . 58 LYS CB . 27112 1 345 . 1 1 58 58 LYS N N 15 116.425 0.035 11 . . . . . . 58 LYS N . 27112 1 346 . 1 1 59 59 THR H H 1 8.602 0.003 12 . . . . . . 59 THR H . 27112 1 347 . 1 1 59 59 THR HA H 1 5.213 0.000 1 . . . . . . 59 THR HA . 27112 1 348 . 1 1 59 59 THR HB H 1 3.903 0.000 1 . . . . . . 59 THR HB . 27112 1 349 . 1 1 59 59 THR C C 13 173.851 0.013 3 . . . . . . 59 THR C . 27112 1 350 . 1 1 59 59 THR CA C 13 61.779 0.013 3 . . . . . . 59 THR CA . 27112 1 351 . 1 1 59 59 THR CB C 13 71.405 0.036 3 . . . . . . 59 THR CB . 27112 1 352 . 1 1 59 59 THR N N 15 121.947 0.016 12 . . . . . . 59 THR N . 27112 1 353 . 1 1 60 60 SER H H 1 9.175 0.004 12 . . . . . . 60 SER H . 27112 1 354 . 1 1 60 60 SER HA H 1 4.757 0.000 1 . . . . . . 60 SER HA . 27112 1 355 . 1 1 60 60 SER HB2 H 1 3.698 0.000 1 . . . . . . 60 SER HB2 . 27112 1 356 . 1 1 60 60 SER C C 13 172.195 0.013 3 . . . . . . 60 SER C . 27112 1 357 . 1 1 60 60 SER CA C 13 56.499 0.032 3 . . . . . . 60 SER CA . 27112 1 358 . 1 1 60 60 SER CB C 13 65.872 0.037 3 . . . . . . 60 SER CB . 27112 1 359 . 1 1 60 60 SER N N 15 121.163 0.061 12 . . . . . . 60 SER N . 27112 1 360 . 1 1 61 61 ALA H H 1 8.657 0.003 12 . . . . . . 61 ALA H . 27112 1 361 . 1 1 61 61 ALA HA H 1 5.338 0.000 1 . . . . . . 61 ALA HA . 27112 1 362 . 1 1 61 61 ALA HB1 H 1 1.136 0.000 1 . . . . . . 61 ALA HB . 27112 1 363 . 1 1 61 61 ALA HB2 H 1 1.136 0.000 1 . . . . . . 61 ALA HB . 27112 1 364 . 1 1 61 61 ALA HB3 H 1 1.136 0.000 1 . . . . . . 61 ALA HB . 27112 1 365 . 1 1 61 61 ALA C C 13 176.970 0.019 3 . . . . . . 61 ALA C . 27112 1 366 . 1 1 61 61 ALA CA C 13 51.324 0.028 3 . . . . . . 61 ALA CA . 27112 1 367 . 1 1 61 61 ALA CB C 13 21.958 0.027 3 . . . . . . 61 ALA CB . 27112 1 368 . 1 1 61 61 ALA N N 15 127.500 0.026 12 . . . . . . 61 ALA N . 27112 1 369 . 1 1 62 62 ILE H H 1 8.335 0.004 12 . . . . . . 62 ILE H . 27112 1 370 . 1 1 62 62 ILE HA H 1 4.749 0.000 1 . . . . . . 62 ILE HA . 27112 1 371 . 1 1 62 62 ILE HB H 1 1.846 0.000 1 . . . . . . 62 ILE HB . 27112 1 372 . 1 1 62 62 ILE C C 13 174.683 0.016 2 . . . . . . 62 ILE C . 27112 1 373 . 1 1 62 62 ILE CA C 13 59.464 0.021 3 . . . . . . 62 ILE CA . 27112 1 374 . 1 1 62 62 ILE CB C 13 41.627 0.027 3 . . . . . . 62 ILE CB . 27112 1 375 . 1 1 62 62 ILE N N 15 117.029 0.033 12 . . . . . . 62 ILE N . 27112 1 376 . 1 1 63 63 SER H H 1 8.464 0.005 11 . . . . . . 63 SER H . 27112 1 377 . 1 1 63 63 SER HA H 1 5.789 0.000 1 . . . . . . 63 SER HA . 27112 1 378 . 1 1 63 63 SER HB2 H 1 3.409 0.000 1 . . . . . . 63 SER HB2 . 27112 1 379 . 1 1 63 63 SER C C 13 173.212 0.010 3 . . . . . . 63 SER C . 27112 1 380 . 1 1 63 63 SER CA C 13 57.219 0.027 3 . . . . . . 63 SER CA . 27112 1 381 . 1 1 63 63 SER CB C 13 65.353 0.033 3 . . . . . . 63 SER CB . 27112 1 382 . 1 1 63 63 SER N N 15 119.238 0.049 11 . . . . . . 63 SER N . 27112 1 383 . 1 1 64 64 PHE H H 1 8.686 0.004 12 . . . . . . 64 PHE H . 27112 1 384 . 1 1 64 64 PHE HA H 1 4.556 0.000 1 . . . . . . 64 PHE HA . 27112 1 385 . 1 1 64 64 PHE HB2 H 1 2.564 0.000 1 . . . . . . 64 PHE HB2 . 27112 1 386 . 1 1 64 64 PHE C C 13 172.636 0.016 3 . . . . . . 64 PHE C . 27112 1 387 . 1 1 64 64 PHE CA C 13 55.786 0.012 3 . . . . . . 64 PHE CA . 27112 1 388 . 1 1 64 64 PHE CB C 13 40.570 0.000 1 . . . . . . 64 PHE CB . 27112 1 389 . 1 1 64 64 PHE N N 15 119.353 0.030 12 . . . . . . 64 PHE N . 27112 1 390 . 1 1 65 65 LYS H H 1 9.192 0.003 10 . . . . . . 65 LYS H . 27112 1 391 . 1 1 65 65 LYS HA H 1 4.884 0.000 1 . . . . . . 65 LYS HA . 27112 1 392 . 1 1 65 65 LYS HB2 H 1 1.867 0.000 1 . . . . . . 65 LYS HB2 . 27112 1 393 . 1 1 65 65 LYS HB3 H 1 1.468 0.000 1 . . . . . . 65 LYS HB3 . 27112 1 394 . 1 1 65 65 LYS C C 13 178.007 0.017 3 . . . . . . 65 LYS C . 27112 1 395 . 1 1 65 65 LYS CA C 13 54.270 0.022 3 . . . . . . 65 LYS CA . 27112 1 396 . 1 1 65 65 LYS CB C 13 34.515 0.024 3 . . . . . . 65 LYS CB . 27112 1 397 . 1 1 65 65 LYS N N 15 119.064 0.095 10 . . . . . . 65 LYS N . 27112 1 398 . 1 1 66 66 LEU H H 1 9.243 0.003 13 . . . . . . 66 LEU H . 27112 1 399 . 1 1 66 66 LEU HA H 1 4.468 0.000 1 . . . . . . 66 LEU HA . 27112 1 400 . 1 1 66 66 LEU HB2 H 1 1.509 0.000 1 . . . . . . 66 LEU HB2 . 27112 1 401 . 1 1 66 66 LEU HB3 H 1 1.848 0.000 1 . . . . . . 66 LEU HB3 . 27112 1 402 . 1 1 66 66 LEU C C 13 179.811 0.010 3 . . . . . . 66 LEU C . 27112 1 403 . 1 1 66 66 LEU CA C 13 55.840 0.001 3 . . . . . . 66 LEU CA . 27112 1 404 . 1 1 66 66 LEU CB C 13 40.548 0.036 3 . . . . . . 66 LEU CB . 27112 1 405 . 1 1 66 66 LEU N N 15 123.255 0.053 13 . . . . . . 66 LEU N . 27112 1 406 . 1 1 67 67 GLY H H 1 9.431 0.004 11 . . . . . . 67 GLY H . 27112 1 407 . 1 1 67 67 GLY CA C 13 46.317 0.000 1 . . . . . . 67 GLY CA . 27112 1 408 . 1 1 67 67 GLY N N 15 108.584 0.063 11 . . . . . . 67 GLY N . 27112 1 409 . 1 1 68 68 VAL HA H 1 4.294 0.000 1 . . . . . . 68 VAL HA . 27112 1 410 . 1 1 68 68 VAL HB H 1 2.128 0.000 1 . . . . . . 68 VAL HB . 27112 1 411 . 1 1 68 68 VAL C C 13 176.556 0.003 2 . . . . . . 68 VAL C . 27112 1 412 . 1 1 68 68 VAL CA C 13 61.972 0.004 2 . . . . . . 68 VAL CA . 27112 1 413 . 1 1 68 68 VAL CB C 13 33.058 0.020 2 . . . . . . 68 VAL CB . 27112 1 414 . 1 1 69 69 GLU H H 1 9.153 0.004 12 . . . . . . 69 GLU H . 27112 1 415 . 1 1 69 69 GLU HA H 1 4.847 0.000 1 . . . . . . 69 GLU HA . 27112 1 416 . 1 1 69 69 GLU HB2 H 1 1.898 0.000 1 . . . . . . 69 GLU HB2 . 27112 1 417 . 1 1 69 69 GLU C C 13 175.282 0.009 3 . . . . . . 69 GLU C . 27112 1 418 . 1 1 69 69 GLU CA C 13 57.313 0.011 3 . . . . . . 69 GLU CA . 27112 1 419 . 1 1 69 69 GLU CB C 13 31.162 0.024 3 . . . . . . 69 GLU CB . 27112 1 420 . 1 1 69 69 GLU N N 15 133.548 0.037 12 . . . . . . 69 GLU N . 27112 1 421 . 1 1 70 70 PHE H H 1 9.326 0.004 11 . . . . . . 70 PHE H . 27112 1 422 . 1 1 70 70 PHE HA H 1 5.113 0.000 1 . . . . . . 70 PHE HA . 27112 1 423 . 1 1 70 70 PHE HB2 H 1 3.187 0.000 1 . . . . . . 70 PHE HB2 . 27112 1 424 . 1 1 70 70 PHE C C 13 172.786 0.012 3 . . . . . . 70 PHE C . 27112 1 425 . 1 1 70 70 PHE CA C 13 55.525 0.016 3 . . . . . . 70 PHE CA . 27112 1 426 . 1 1 70 70 PHE N N 15 123.276 0.040 11 . . . . . . 70 PHE N . 27112 1 427 . 1 1 71 71 ASP H H 1 8.446 0.004 10 . . . . . . 71 ASP H . 27112 1 428 . 1 1 71 71 ASP HA H 1 4.900 0.000 1 . . . . . . 71 ASP HA . 27112 1 429 . 1 1 71 71 ASP HB2 H 1 2.551 0.000 1 . . . . . . 71 ASP HB2 . 27112 1 430 . 1 1 71 71 ASP C C 13 174.953 0.018 3 . . . . . . 71 ASP C . 27112 1 431 . 1 1 71 71 ASP CA C 13 54.499 0.013 3 . . . . . . 71 ASP CA . 27112 1 432 . 1 1 71 71 ASP CB C 13 41.976 0.049 3 . . . . . . 71 ASP CB . 27112 1 433 . 1 1 71 71 ASP N N 15 119.616 0.064 10 . . . . . . 71 ASP N . 27112 1 434 . 1 1 72 72 GLU H H 1 9.068 0.003 11 . . . . . . 72 GLU H . 27112 1 435 . 1 1 72 72 GLU HA H 1 4.552 0.000 1 . . . . . . 72 GLU HA . 27112 1 436 . 1 1 72 72 GLU HB2 H 1 1.780 0.000 1 . . . . . . 72 GLU HB2 . 27112 1 437 . 1 1 72 72 GLU HB3 H 1 1.529 0.000 1 . . . . . . 72 GLU HB3 . 27112 1 438 . 1 1 72 72 GLU C C 13 174.264 0.015 3 . . . . . . 72 GLU C . 27112 1 439 . 1 1 72 72 GLU CA C 13 55.063 0.063 3 . . . . . . 72 GLU CA . 27112 1 440 . 1 1 72 72 GLU N N 15 126.836 0.047 11 . . . . . . 72 GLU N . 27112 1 441 . 1 1 73 73 GLU H H 1 8.579 0.004 11 . . . . . . 73 GLU H . 27112 1 442 . 1 1 73 73 GLU HA H 1 5.267 0.000 1 . . . . . . 73 GLU HA . 27112 1 443 . 1 1 73 73 GLU HB2 H 1 1.891 0.000 1 . . . . . . 73 GLU HB2 . 27112 1 444 . 1 1 73 73 GLU C C 13 177.809 0.011 2 . . . . . . 73 GLU C . 27112 1 445 . 1 1 73 73 GLU CA C 13 54.262 0.019 3 . . . . . . 73 GLU CA . 27112 1 446 . 1 1 73 73 GLU CB C 13 30.191 0.042 3 . . . . . . 73 GLU CB . 27112 1 447 . 1 1 73 73 GLU N N 15 128.448 0.067 11 . . . . . . 73 GLU N . 27112 1 448 . 1 1 74 74 THR H H 1 9.323 0.004 11 . . . . . . 74 THR H . 27112 1 449 . 1 1 74 74 THR HA H 1 4.464 0.000 1 . . . . . . 74 THR HA . 27112 1 450 . 1 1 74 74 THR HB H 1 4.085 0.000 1 . . . . . . 74 THR HB . 27112 1 451 . 1 1 74 74 THR C C 13 178.198 0.036 3 . . . . . . 74 THR C . 27112 1 452 . 1 1 74 74 THR CA C 13 62.062 0.022 3 . . . . . . 74 THR CA . 27112 1 453 . 1 1 74 74 THR CB C 13 70.768 0.039 3 . . . . . . 74 THR CB . 27112 1 454 . 1 1 74 74 THR N N 15 119.405 0.040 11 . . . . . . 74 THR N . 27112 1 455 . 1 1 75 75 LEU H H 1 9.435 0.011 12 . . . . . . 75 LEU H . 27112 1 456 . 1 1 75 75 LEU HA H 1 3.988 0.000 1 . . . . . . 75 LEU HA . 27112 1 457 . 1 1 75 75 LEU HB2 H 1 1.420 0.000 1 . . . . . . 75 LEU HB2 . 27112 1 458 . 1 1 75 75 LEU HB3 H 1 1.765 0.000 1 . . . . . . 75 LEU HB3 . 27112 1 459 . 1 1 75 75 LEU C C 13 177.406 0.038 3 . . . . . . 75 LEU C . 27112 1 460 . 1 1 75 75 LEU CA C 13 58.373 0.027 3 . . . . . . 75 LEU CA . 27112 1 461 . 1 1 75 75 LEU CB C 13 43.689 0.048 3 . . . . . . 75 LEU CB . 27112 1 462 . 1 1 75 75 LEU N N 15 122.675 0.059 12 . . . . . . 75 LEU N . 27112 1 463 . 1 1 76 76 ASP H H 1 9.381 0.004 13 . . . . . . 76 ASP H . 27112 1 464 . 1 1 76 76 ASP HA H 1 4.420 0.000 1 . . . . . . 76 ASP HA . 27112 1 465 . 1 1 76 76 ASP HB2 H 1 2.726 0.000 1 . . . . . . 76 ASP HB2 . 27112 1 466 . 1 1 76 76 ASP HB3 H 1 2.240 0.000 1 . . . . . . 76 ASP HB3 . 27112 1 467 . 1 1 76 76 ASP C C 13 175.396 0.016 2 . . . . . . 76 ASP C . 27112 1 468 . 1 1 76 76 ASP CA C 13 53.126 0.015 3 . . . . . . 76 ASP CA . 27112 1 469 . 1 1 76 76 ASP CB C 13 39.802 0.025 3 . . . . . . 76 ASP CB . 27112 1 470 . 1 1 76 76 ASP N N 15 109.964 0.084 13 . . . . . . 76 ASP N . 27112 1 471 . 1 1 77 77 GLY H H 1 7.985 0.004 11 . . . . . . 77 GLY H . 27112 1 472 . 1 1 77 77 GLY HA2 H 1 4.125 0.000 1 . . . . . . 77 GLY HA2 . 27112 1 473 . 1 1 77 77 GLY C C 13 175.486 0.018 2 . . . . . . 77 GLY C . 27112 1 474 . 1 1 77 77 GLY CA C 13 45.868 0.010 3 . . . . . . 77 GLY CA . 27112 1 475 . 1 1 77 77 GLY N N 15 108.664 0.063 11 . . . . . . 77 GLY N . 27112 1 476 . 1 1 78 78 ARG H H 1 7.631 0.003 8 . . . . . . 78 ARG H . 27112 1 477 . 1 1 78 78 ARG HA H 1 4.212 0.000 1 . . . . . . 78 ARG HA . 27112 1 478 . 1 1 78 78 ARG HB2 H 1 1.940 0.000 1 . . . . . . 78 ARG HB2 . 27112 1 479 . 1 1 78 78 ARG HB3 H 1 1.393 0.000 1 . . . . . . 78 ARG HB3 . 27112 1 480 . 1 1 78 78 ARG C C 13 175.567 0.004 3 . . . . . . 78 ARG C . 27112 1 481 . 1 1 78 78 ARG CA C 13 55.874 0.009 3 . . . . . . 78 ARG CA . 27112 1 482 . 1 1 78 78 ARG CB C 13 31.702 0.028 3 . . . . . . 78 ARG CB . 27112 1 483 . 1 1 78 78 ARG N N 15 119.215 0.098 8 . . . . . . 78 ARG N . 27112 1 484 . 1 1 79 79 ASN H H 1 8.493 0.005 13 . . . . . . 79 ASN H . 27112 1 485 . 1 1 79 79 ASN HA H 1 5.484 0.000 1 . . . . . . 79 ASN HA . 27112 1 486 . 1 1 79 79 ASN HB2 H 1 2.548 0.000 1 . . . . . . 79 ASN HB2 . 27112 1 487 . 1 1 79 79 ASN C C 13 175.125 0.002 2 . . . . . . 79 ASN C . 27112 1 488 . 1 1 79 79 ASN CA C 13 53.544 0.019 3 . . . . . . 79 ASN CA . 27112 1 489 . 1 1 79 79 ASN CB C 13 39.920 0.038 3 . . . . . . 79 ASN CB . 27112 1 490 . 1 1 79 79 ASN N N 15 120.592 0.049 13 . . . . . . 79 ASN N . 27112 1 491 . 1 1 80 80 VAL H H 1 8.954 0.003 11 . . . . . . 80 VAL H . 27112 1 492 . 1 1 80 80 VAL HA H 1 4.730 0.000 1 . . . . . . 80 VAL HA . 27112 1 493 . 1 1 80 80 VAL HB H 1 1.937 0.000 1 . . . . . . 80 VAL HB . 27112 1 494 . 1 1 80 80 VAL C C 13 174.883 0.011 3 . . . . . . 80 VAL C . 27112 1 495 . 1 1 80 80 VAL CA C 13 58.507 0.010 3 . . . . . . 80 VAL CA . 27112 1 496 . 1 1 80 80 VAL CB C 13 35.815 0.043 3 . . . . . . 80 VAL CB . 27112 1 497 . 1 1 80 80 VAL N N 15 116.991 0.050 11 . . . . . . 80 VAL N . 27112 1 498 . 1 1 81 81 LYS H H 1 7.846 0.004 11 . . . . . . 81 LYS H . 27112 1 499 . 1 1 81 81 LYS HA H 1 4.863 0.000 1 . . . . . . 81 LYS HA . 27112 1 500 . 1 1 81 81 LYS HB2 H 1 1.496 0.000 1 . . . . . . 81 LYS HB2 . 27112 1 501 . 1 1 81 81 LYS CA C 13 54.287 0.024 3 . . . . . . 81 LYS CA . 27112 1 502 . 1 1 81 81 LYS CB C 13 33.932 0.040 3 . . . . . . 81 LYS CB . 27112 1 503 . 1 1 81 81 LYS N N 15 120.509 0.049 11 . . . . . . 81 LYS N . 27112 1 504 . 1 1 82 82 SER H H 1 8.795 0.004 10 . . . . . . 82 SER H . 27112 1 505 . 1 1 82 82 SER HA H 1 5.534 0.000 1 . . . . . . 82 SER HA . 27112 1 506 . 1 1 82 82 SER HB2 H 1 2.364 0.000 1 . . . . . . 82 SER HB2 . 27112 1 507 . 1 1 82 82 SER HB3 H 1 2.850 0.000 1 . . . . . . 82 SER HB3 . 27112 1 508 . 1 1 82 82 SER C C 13 172.151 0.008 3 . . . . . . 82 SER C . 27112 1 509 . 1 1 82 82 SER CA C 13 56.798 0.017 3 . . . . . . 82 SER CA . 27112 1 510 . 1 1 82 82 SER CB C 13 67.904 0.060 3 . . . . . . 82 SER CB . 27112 1 511 . 1 1 82 82 SER N N 15 120.899 0.109 10 . . . . . . 82 SER N . 27112 1 512 . 1 1 83 83 ILE H H 1 8.067 0.003 13 . . . . . . 83 ILE H . 27112 1 513 . 1 1 83 83 ILE HA H 1 4.199 0.000 1 . . . . . . 83 ILE HA . 27112 1 514 . 1 1 83 83 ILE HB H 1 1.559 0.000 1 . . . . . . 83 ILE HB . 27112 1 515 . 1 1 83 83 ILE C C 13 174.199 0.042 3 . . . . . . 83 ILE C . 27112 1 516 . 1 1 83 83 ILE CA C 13 61.528 0.027 3 . . . . . . 83 ILE CA . 27112 1 517 . 1 1 83 83 ILE CB C 13 42.038 0.022 3 . . . . . . 83 ILE CB . 27112 1 518 . 1 1 83 83 ILE N N 15 118.241 0.066 13 . . . . . . 83 ILE N . 27112 1 519 . 1 1 84 84 ILE H H 1 9.906 0.002 12 . . . . . . 84 ILE H . 27112 1 520 . 1 1 84 84 ILE HA H 1 5.323 0.000 1 . . . . . . 84 ILE HA . 27112 1 521 . 1 1 84 84 ILE HB H 1 1.090 0.000 1 . . . . . . 84 ILE HB . 27112 1 522 . 1 1 84 84 ILE C C 13 175.144 0.011 3 . . . . . . 84 ILE C . 27112 1 523 . 1 1 84 84 ILE CA C 13 59.933 0.023 2 . . . . . . 84 ILE CA . 27112 1 524 . 1 1 84 84 ILE CB C 13 38.748 0.028 3 . . . . . . 84 ILE CB . 27112 1 525 . 1 1 84 84 ILE N N 15 130.392 0.109 12 . . . . . . 84 ILE N . 27112 1 526 . 1 1 85 85 THR H H 1 8.813 0.004 11 . . . . . . 85 THR H . 27112 1 527 . 1 1 85 85 THR HA H 1 4.574 0.000 1 . . . . . . 85 THR HA . 27112 1 528 . 1 1 85 85 THR HB H 1 4.178 0.000 1 . . . . . . 85 THR HB . 27112 1 529 . 1 1 85 85 THR C C 13 172.391 0.016 3 . . . . . . 85 THR C . 27112 1 530 . 1 1 85 85 THR CA C 13 59.695 0.027 3 . . . . . . 85 THR CA . 27112 1 531 . 1 1 85 85 THR CB C 13 72.268 0.039 3 . . . . . . 85 THR CB . 27112 1 532 . 1 1 85 85 THR N N 15 117.164 0.040 11 . . . . . . 85 THR N . 27112 1 533 . 1 1 86 86 LEU H H 1 8.785 0.003 12 . . . . . . 86 LEU H . 27112 1 534 . 1 1 86 86 LEU HA H 1 5.144 0.000 1 . . . . . . 86 LEU HA . 27112 1 535 . 1 1 86 86 LEU HB2 H 1 1.799 0.000 1 . . . . . . 86 LEU HB2 . 27112 1 536 . 1 1 86 86 LEU HB3 H 1 1.079 0.000 1 . . . . . . 86 LEU HB3 . 27112 1 537 . 1 1 86 86 LEU C C 13 175.019 0.017 3 . . . . . . 86 LEU C . 27112 1 538 . 1 1 86 86 LEU CA C 13 54.022 0.019 3 . . . . . . 86 LEU CA . 27112 1 539 . 1 1 86 86 LEU CB C 13 47.748 0.044 3 . . . . . . 86 LEU CB . 27112 1 540 . 1 1 86 86 LEU N N 15 123.580 0.062 12 . . . . . . 86 LEU N . 27112 1 541 . 1 1 87 87 ASP H H 1 8.610 0.003 13 . . . . . . 87 ASP H . 27112 1 542 . 1 1 87 87 ASP HA H 1 4.794 0.000 1 . . . . . . 87 ASP HA . 27112 1 543 . 1 1 87 87 ASP HB2 H 1 2.646 0.000 1 . . . . . . 87 ASP HB2 . 27112 1 544 . 1 1 87 87 ASP C C 13 176.838 0.014 3 . . . . . . 87 ASP C . 27112 1 545 . 1 1 87 87 ASP CA C 13 53.175 0.020 3 . . . . . . 87 ASP CA . 27112 1 546 . 1 1 87 87 ASP CB C 13 42.766 0.042 3 . . . . . . 87 ASP CB . 27112 1 547 . 1 1 87 87 ASP N N 15 126.987 0.057 13 . . . . . . 87 ASP N . 27112 1 548 . 1 1 88 88 GLY H H 1 9.130 0.005 11 . . . . . . 88 GLY H . 27112 1 549 . 1 1 88 88 GLY HA2 H 1 3.955 0.000 1 . . . . . . 88 GLY HA2 . 27112 1 550 . 1 1 88 88 GLY HA3 H 1 3.575 0.000 1 . . . . . . 88 GLY HA3 . 27112 1 551 . 1 1 88 88 GLY C C 13 173.590 0.019 2 . . . . . . 88 GLY C . 27112 1 552 . 1 1 88 88 GLY CA C 13 47.996 0.021 3 . . . . . . 88 GLY CA . 27112 1 553 . 1 1 88 88 GLY N N 15 116.764 0.128 11 . . . . . . 88 GLY N . 27112 1 554 . 1 1 89 89 ASN H H 1 8.725 0.008 9 . . . . . . 89 ASN H . 27112 1 555 . 1 1 89 89 ASN HA H 1 4.875 0.000 1 . . . . . . 89 ASN HA . 27112 1 556 . 1 1 89 89 ASN HB2 H 1 3.980 0.000 1 . . . . . . 89 ASN HB2 . 27112 1 557 . 1 1 89 89 ASN HB3 H 1 3.189 0.000 1 . . . . . . 89 ASN HB3 . 27112 1 558 . 1 1 89 89 ASN C C 13 173.432 0.017 3 . . . . . . 89 ASN C . 27112 1 559 . 1 1 89 89 ASN CA C 13 52.526 0.039 3 . . . . . . 89 ASN CA . 27112 1 560 . 1 1 89 89 ASN CB C 13 38.562 0.052 3 . . . . . . 89 ASN CB . 27112 1 561 . 1 1 89 89 ASN N N 15 126.829 0.039 9 . . . . . . 89 ASN N . 27112 1 562 . 1 1 90 90 LYS H H 1 8.007 0.004 13 . . . . . . 90 LYS H . 27112 1 563 . 1 1 90 90 LYS HA H 1 5.068 0.000 1 . . . . . . 90 LYS HA . 27112 1 564 . 1 1 90 90 LYS HB2 H 1 1.737 0.000 1 . . . . . . 90 LYS HB2 . 27112 1 565 . 1 1 90 90 LYS C C 13 175.616 0.013 3 . . . . . . 90 LYS C . 27112 1 566 . 1 1 90 90 LYS CA C 13 55.357 0.030 3 . . . . . . 90 LYS CA . 27112 1 567 . 1 1 90 90 LYS CB C 13 34.210 0.022 3 . . . . . . 90 LYS CB . 27112 1 568 . 1 1 90 90 LYS N N 15 119.193 0.063 13 . . . . . . 90 LYS N . 27112 1 569 . 1 1 91 91 LEU H H 1 9.528 0.004 12 . . . . . . 91 LEU H . 27112 1 570 . 1 1 91 91 LEU HA H 1 5.195 0.000 1 . . . . . . 91 LEU HA . 27112 1 571 . 1 1 91 91 LEU HB2 H 1 1.756 0.000 1 . . . . . . 91 LEU HB2 . 27112 1 572 . 1 1 91 91 LEU HB3 H 1 1.324 0.000 1 . . . . . . 91 LEU HB3 . 27112 1 573 . 1 1 91 91 LEU C C 13 177.433 0.003 2 . . . . . . 91 LEU C . 27112 1 574 . 1 1 91 91 LEU CA C 13 53.245 0.036 3 . . . . . . 91 LEU CA . 27112 1 575 . 1 1 91 91 LEU CB C 13 45.507 0.043 3 . . . . . . 91 LEU CB . 27112 1 576 . 1 1 91 91 LEU N N 15 131.571 0.051 12 . . . . . . 91 LEU N . 27112 1 577 . 1 1 92 92 THR H H 1 9.591 0.005 12 . . . . . . 92 THR H . 27112 1 578 . 1 1 92 92 THR HA H 1 4.442 0.000 1 . . . . . . 92 THR HA . 27112 1 579 . 1 1 92 92 THR HB H 1 3.865 0.000 1 . . . . . . 92 THR HB . 27112 1 580 . 1 1 92 92 THR C C 13 171.441 0.005 3 . . . . . . 92 THR C . 27112 1 581 . 1 1 92 92 THR CA C 13 64.300 0.025 3 . . . . . . 92 THR CA . 27112 1 582 . 1 1 92 92 THR CB C 13 69.504 0.064 3 . . . . . . 92 THR CB . 27112 1 583 . 1 1 92 92 THR N N 15 128.425 0.074 12 . . . . . . 92 THR N . 27112 1 584 . 1 1 93 93 GLN H H 1 9.211 0.004 12 . . . . . . 93 GLN H . 27112 1 585 . 1 1 93 93 GLN HA H 1 5.012 0.000 1 . . . . . . 93 GLN HA . 27112 1 586 . 1 1 93 93 GLN C C 13 173.663 0.016 3 . . . . . . 93 GLN C . 27112 1 587 . 1 1 93 93 GLN CA C 13 53.464 0.014 3 . . . . . . 93 GLN CA . 27112 1 588 . 1 1 93 93 GLN CB C 13 30.639 0.143 3 . . . . . . 93 GLN CB . 27112 1 589 . 1 1 93 93 GLN N N 15 129.100 0.061 12 . . . . . . 93 GLN N . 27112 1 590 . 1 1 94 94 GLU H H 1 8.815 0.004 9 . . . . . . 94 GLU H . 27112 1 591 . 1 1 94 94 GLU HA H 1 4.928 0.000 1 . . . . . . 94 GLU HA . 27112 1 592 . 1 1 94 94 GLU HB2 H 1 1.815 0.000 1 . . . . . . 94 GLU HB2 . 27112 1 593 . 1 1 94 94 GLU C C 13 176.077 0.015 2 . . . . . . 94 GLU C . 27112 1 594 . 1 1 94 94 GLU N N 15 127.391 0.112 9 . . . . . . 94 GLU N . 27112 1 595 . 1 1 95 95 GLN H H 1 8.638 0.003 7 . . . . . . 95 GLN H . 27112 1 596 . 1 1 95 95 GLN HA H 1 4.887 0.000 1 . . . . . . 95 GLN HA . 27112 1 597 . 1 1 95 95 GLN HB2 H 1 1.451 0.000 1 . . . . . . 95 GLN HB2 . 27112 1 598 . 1 1 95 95 GLN HB3 H 1 2.108 0.000 1 . . . . . . 95 GLN HB3 . 27112 1 599 . 1 1 95 95 GLN C C 13 176.348 0.060 3 . . . . . . 95 GLN C . 27112 1 600 . 1 1 95 95 GLN CA C 13 54.788 0.025 3 . . . . . . 95 GLN CA . 27112 1 601 . 1 1 95 95 GLN CB C 13 30.378 0.068 3 . . . . . . 95 GLN CB . 27112 1 602 . 1 1 95 95 GLN N N 15 122.361 0.041 7 . . . . . . 95 GLN N . 27112 1 603 . 1 1 96 96 LYS H H 1 8.909 0.004 12 . . . . . . 96 LYS H . 27112 1 604 . 1 1 96 96 LYS HA H 1 4.360 0.000 1 . . . . . . 96 LYS HA . 27112 1 605 . 1 1 96 96 LYS HB2 H 1 1.792 0.000 1 . . . . . . 96 LYS HB2 . 27112 1 606 . 1 1 96 96 LYS CA C 13 55.663 0.020 3 . . . . . . 96 LYS CA . 27112 1 607 . 1 1 96 96 LYS CB C 13 33.027 0.038 3 . . . . . . 96 LYS CB . 27112 1 608 . 1 1 96 96 LYS N N 15 124.129 0.032 12 . . . . . . 96 LYS N . 27112 1 609 . 1 1 97 97 GLY H H 1 7.662 0.003 8 . . . . . . 97 GLY H . 27112 1 610 . 1 1 97 97 GLY CA C 13 44.783 0.000 1 . . . . . . 97 GLY CA . 27112 1 611 . 1 1 97 97 GLY N N 15 109.026 0.047 8 . . . . . . 97 GLY N . 27112 1 612 . 1 1 100 100 PRO HA H 1 4.485 0.000 1 . . . . . . 100 PRO HA . 27112 1 613 . 1 1 100 100 PRO HB2 H 1 2.220 0.000 1 . . . . . . 100 PRO HB2 . 27112 1 614 . 1 1 100 100 PRO HB3 H 1 1.873 0.000 1 . . . . . . 100 PRO HB3 . 27112 1 615 . 1 1 100 100 PRO C C 13 176.392 0.001 2 . . . . . . 100 PRO C . 27112 1 616 . 1 1 100 100 PRO CA C 13 63.243 0.014 2 . . . . . . 100 PRO CA . 27112 1 617 . 1 1 100 100 PRO CB C 13 32.284 0.040 2 . . . . . . 100 PRO CB . 27112 1 618 . 1 1 101 101 THR H H 1 8.196 0.003 13 . . . . . . 101 THR H . 27112 1 619 . 1 1 101 101 THR HA H 1 5.063 0.000 1 . . . . . . 101 THR HA . 27112 1 620 . 1 1 101 101 THR HB H 1 4.060 0.000 1 . . . . . . 101 THR HB . 27112 1 621 . 1 1 101 101 THR C C 13 171.042 0.008 3 . . . . . . 101 THR C . 27112 1 622 . 1 1 101 101 THR CA C 13 59.483 0.052 3 . . . . . . 101 THR CA . 27112 1 623 . 1 1 101 101 THR CB C 13 70.589 0.056 3 . . . . . . 101 THR CB . 27112 1 624 . 1 1 101 101 THR N N 15 115.298 0.059 13 . . . . . . 101 THR N . 27112 1 625 . 1 1 102 102 THR H H 1 7.832 0.003 12 . . . . . . 102 THR H . 27112 1 626 . 1 1 102 102 THR HA H 1 5.121 0.000 1 . . . . . . 102 THR HA . 27112 1 627 . 1 1 102 102 THR HB H 1 3.717 0.000 1 . . . . . . 102 THR HB . 27112 1 628 . 1 1 102 102 THR C C 13 173.329 0.018 3 . . . . . . 102 THR C . 27112 1 629 . 1 1 102 102 THR CA C 13 61.714 0.007 3 . . . . . . 102 THR CA . 27112 1 630 . 1 1 102 102 THR CB C 13 71.204 0.036 3 . . . . . . 102 THR CB . 27112 1 631 . 1 1 102 102 THR N N 15 122.697 0.080 12 . . . . . . 102 THR N . 27112 1 632 . 1 1 103 103 ILE H H 1 9.425 0.003 12 . . . . . . 103 ILE H . 27112 1 633 . 1 1 103 103 ILE HA H 1 4.747 0.000 1 . . . . . . 103 ILE HA . 27112 1 634 . 1 1 103 103 ILE HB H 1 1.684 0.000 1 . . . . . . 103 ILE HB . 27112 1 635 . 1 1 103 103 ILE C C 13 176.142 0.019 3 . . . . . . 103 ILE C . 27112 1 636 . 1 1 103 103 ILE CA C 13 61.152 0.016 3 . . . . . . 103 ILE CA . 27112 1 637 . 1 1 103 103 ILE CB C 13 41.130 0.073 3 . . . . . . 103 ILE CB . 27112 1 638 . 1 1 103 103 ILE N N 15 126.123 0.045 12 . . . . . . 103 ILE N . 27112 1 639 . 1 1 104 104 VAL H H 1 9.619 0.004 12 . . . . . . 104 VAL H . 27112 1 640 . 1 1 104 104 VAL HA H 1 4.450 0.000 1 . . . . . . 104 VAL HA . 27112 1 641 . 1 1 104 104 VAL HB H 1 1.917 0.000 1 . . . . . . 104 VAL HB . 27112 1 642 . 1 1 104 104 VAL C C 13 174.262 0.012 3 . . . . . . 104 VAL C . 27112 1 643 . 1 1 104 104 VAL CA C 13 62.224 0.034 3 . . . . . . 104 VAL CA . 27112 1 644 . 1 1 104 104 VAL CB C 13 33.642 0.010 3 . . . . . . 104 VAL CB . 27112 1 645 . 1 1 104 104 VAL N N 15 132.576 0.053 12 . . . . . . 104 VAL N . 27112 1 646 . 1 1 105 105 ARG H H 1 8.857 0.004 12 . . . . . . 105 ARG H . 27112 1 647 . 1 1 105 105 ARG HA H 1 4.518 0.000 1 . . . . . . 105 ARG HA . 27112 1 648 . 1 1 105 105 ARG C C 13 173.016 0.018 3 . . . . . . 105 ARG C . 27112 1 649 . 1 1 105 105 ARG CA C 13 54.895 0.004 2 . . . . . . 105 ARG CA . 27112 1 650 . 1 1 105 105 ARG CB C 13 32.547 0.020 2 . . . . . . 105 ARG CB . 27112 1 651 . 1 1 105 105 ARG N N 15 127.690 0.063 12 . . . . . . 105 ARG N . 27112 1 652 . 1 1 106 106 GLU H H 1 8.640 0.005 9 . . . . . . 106 GLU H . 27112 1 653 . 1 1 106 106 GLU HA H 1 4.629 0.000 1 . . . . . . 106 GLU HA . 27112 1 654 . 1 1 106 106 GLU HB2 H 1 1.895 0.000 1 . . . . . . 106 GLU HB2 . 27112 1 655 . 1 1 106 106 GLU HB3 H 1 1.599 0.000 1 . . . . . . 106 GLU HB3 . 27112 1 656 . 1 1 106 106 GLU C C 13 174.937 0.020 3 . . . . . . 106 GLU C . 27112 1 657 . 1 1 106 106 GLU CA C 13 54.783 0.021 3 . . . . . . 106 GLU CA . 27112 1 658 . 1 1 106 106 GLU CB C 13 31.899 0.080 3 . . . . . . 106 GLU CB . 27112 1 659 . 1 1 106 106 GLU N N 15 124.487 0.060 9 . . . . . . 106 GLU N . 27112 1 660 . 1 1 107 107 PHE H H 1 8.493 0.003 13 . . . . . . 107 PHE H . 27112 1 661 . 1 1 107 107 PHE HA H 1 4.561 0.000 1 . . . . . . 107 PHE HA . 27112 1 662 . 1 1 107 107 PHE HB2 H 1 2.819 0.000 1 . . . . . . 107 PHE HB2 . 27112 1 663 . 1 1 107 107 PHE C C 13 176.846 0.035 2 . . . . . . 107 PHE C . 27112 1 664 . 1 1 107 107 PHE CA C 13 58.503 0.037 3 . . . . . . 107 PHE CA . 27112 1 665 . 1 1 107 107 PHE CB C 13 41.850 0.008 3 . . . . . . 107 PHE CB . 27112 1 666 . 1 1 107 107 PHE N N 15 124.967 0.051 13 . . . . . . 107 PHE N . 27112 1 667 . 1 1 108 108 THR H H 1 9.144 0.010 11 . . . . . . 108 THR H . 27112 1 668 . 1 1 108 108 THR C C 13 174.844 0.035 3 . . . . . . 108 THR C . 27112 1 669 . 1 1 108 108 THR CA C 13 60.234 0.013 3 . . . . . . 108 THR CA . 27112 1 670 . 1 1 108 108 THR CB C 13 71.895 0.019 2 . . . . . . 108 THR CB . 27112 1 671 . 1 1 108 108 THR N N 15 115.482 0.119 11 . . . . . . 108 THR N . 27112 1 672 . 1 1 109 109 ASP H H 1 8.887 0.004 9 . . . . . . 109 ASP H . 27112 1 673 . 1 1 109 109 ASP HA H 1 4.359 0.000 1 . . . . . . 109 ASP HA . 27112 1 674 . 1 1 109 109 ASP HB2 H 1 2.596 0.000 1 . . . . . . 109 ASP HB2 . 27112 1 675 . 1 1 109 109 ASP C C 13 176.634 0.054 3 . . . . . . 109 ASP C . 27112 1 676 . 1 1 109 109 ASP CA C 13 57.768 0.001 2 . . . . . . 109 ASP CA . 27112 1 677 . 1 1 109 109 ASP CB C 13 40.379 0.006 2 . . . . . . 109 ASP CB . 27112 1 678 . 1 1 109 109 ASP N N 15 119.600 0.055 9 . . . . . . 109 ASP N . 27112 1 679 . 1 1 110 110 ASN H H 1 8.300 0.006 10 . . . . . . 110 ASN H . 27112 1 680 . 1 1 110 110 ASN HA H 1 4.999 0.000 1 . . . . . . 110 ASN HA . 27112 1 681 . 1 1 110 110 ASN HB2 H 1 2.790 0.000 1 . . . . . . 110 ASN HB2 . 27112 1 682 . 1 1 110 110 ASN C C 13 175.637 0.024 2 . . . . . . 110 ASN C . 27112 1 683 . 1 1 110 110 ASN CA C 13 53.744 0.006 3 . . . . . . 110 ASN CA . 27112 1 684 . 1 1 110 110 ASN CB C 13 40.831 0.044 3 . . . . . . 110 ASN CB . 27112 1 685 . 1 1 110 110 ASN N N 15 111.854 0.138 10 . . . . . . 110 ASN N . 27112 1 686 . 1 1 111 111 GLU H H 1 8.185 0.004 11 . . . . . . 111 GLU H . 27112 1 687 . 1 1 111 111 GLU HA H 1 5.277 0.000 1 . . . . . . 111 GLU HA . 27112 1 688 . 1 1 111 111 GLU HB2 H 1 1.925 0.000 1 . . . . . . 111 GLU HB2 . 27112 1 689 . 1 1 111 111 GLU C C 13 172.056 0.007 3 . . . . . . 111 GLU C . 27112 1 690 . 1 1 111 111 GLU CA C 13 55.693 0.017 3 . . . . . . 111 GLU CA . 27112 1 691 . 1 1 111 111 GLU CB C 13 34.524 0.033 3 . . . . . . 111 GLU CB . 27112 1 692 . 1 1 111 111 GLU N N 15 121.170 0.109 11 . . . . . . 111 GLU N . 27112 1 693 . 1 1 112 112 LEU H H 1 8.644 0.004 9 . . . . . . 112 LEU H . 27112 1 694 . 1 1 112 112 LEU HA H 1 3.970 0.000 1 . . . . . . 112 LEU HA . 27112 1 695 . 1 1 112 112 LEU C C 13 174.880 0.000 1 . . . . . . 112 LEU C . 27112 1 696 . 1 1 112 112 LEU N N 15 125.778 0.087 9 . . . . . . 112 LEU N . 27112 1 697 . 1 1 113 113 ILE H H 1 7.479 0.003 4 . . . . . . 113 ILE H . 27112 1 698 . 1 1 113 113 ILE HA H 1 4.587 0.000 1 . . . . . . 113 ILE HA . 27112 1 699 . 1 1 113 113 ILE HB H 1 1.695 0.000 1 . . . . . . 113 ILE HB . 27112 1 700 . 1 1 113 113 ILE C C 13 176.880 0.043 3 . . . . . . 113 ILE C . 27112 1 701 . 1 1 113 113 ILE CA C 13 60.672 0.012 2 . . . . . . 113 ILE CA . 27112 1 702 . 1 1 113 113 ILE CB C 13 39.028 0.079 2 . . . . . . 113 ILE CB . 27112 1 703 . 1 1 113 113 ILE N N 15 121.033 0.042 4 . . . . . . 113 ILE N . 27112 1 704 . 1 1 114 114 THR H H 1 9.859 0.008 12 . . . . . . 114 THR H . 27112 1 705 . 1 1 114 114 THR HA H 1 5.250 0.000 1 . . . . . . 114 THR HA . 27112 1 706 . 1 1 114 114 THR HB H 1 4.073 0.000 1 . . . . . . 114 THR HB . 27112 1 707 . 1 1 114 114 THR C C 13 172.897 0.023 3 . . . . . . 114 THR C . 27112 1 708 . 1 1 114 114 THR CA C 13 61.346 0.044 3 . . . . . . 114 THR CA . 27112 1 709 . 1 1 114 114 THR CB C 13 70.583 0.030 3 . . . . . . 114 THR CB . 27112 1 710 . 1 1 114 114 THR N N 15 127.562 0.066 12 . . . . . . 114 THR N . 27112 1 711 . 1 1 115 115 THR H H 1 9.614 0.005 12 . . . . . . 115 THR H . 27112 1 712 . 1 1 115 115 THR HA H 1 5.117 0.000 1 . . . . . . 115 THR HA . 27112 1 713 . 1 1 115 115 THR HB H 1 3.765 0.000 1 . . . . . . 115 THR HB . 27112 1 714 . 1 1 115 115 THR C C 13 174.547 0.008 2 . . . . . . 115 THR C . 27112 1 715 . 1 1 115 115 THR CA C 13 61.724 0.013 3 . . . . . . 115 THR CA . 27112 1 716 . 1 1 115 115 THR CB C 13 69.614 0.062 3 . . . . . . 115 THR CB . 27112 1 717 . 1 1 115 115 THR N N 15 124.537 0.032 12 . . . . . . 115 THR N . 27112 1 718 . 1 1 116 116 LEU H H 1 9.654 0.005 11 . . . . . . 116 LEU H . 27112 1 719 . 1 1 116 116 LEU HA H 1 5.150 0.000 1 . . . . . . 116 LEU HA . 27112 1 720 . 1 1 116 116 LEU HB2 H 1 0.887 0.000 1 . . . . . . 116 LEU HB2 . 27112 1 721 . 1 1 116 116 LEU HB3 H 1 0.561 0.000 1 . . . . . . 116 LEU HB3 . 27112 1 722 . 1 1 116 116 LEU C C 13 175.579 0.037 2 . . . . . . 116 LEU C . 27112 1 723 . 1 1 116 116 LEU CA C 13 54.788 0.024 3 . . . . . . 116 LEU CA . 27112 1 724 . 1 1 116 116 LEU CB C 13 42.847 0.017 3 . . . . . . 116 LEU CB . 27112 1 725 . 1 1 116 116 LEU N N 15 130.364 0.077 11 . . . . . . 116 LEU N . 27112 1 726 . 1 1 117 117 THR H H 1 8.841 0.003 12 . . . . . . 117 THR H . 27112 1 727 . 1 1 117 117 THR HA H 1 5.492 0.000 1 . . . . . . 117 THR HA . 27112 1 728 . 1 1 117 117 THR HB H 1 4.031 0.000 1 . . . . . . 117 THR HB . 27112 1 729 . 1 1 117 117 THR C C 13 175.848 0.030 3 . . . . . . 117 THR C . 27112 1 730 . 1 1 117 117 THR CA C 13 60.194 0.007 3 . . . . . . 117 THR CA . 27112 1 731 . 1 1 117 117 THR CB C 13 71.588 0.040 3 . . . . . . 117 THR CB . 27112 1 732 . 1 1 117 117 THR N N 15 113.980 0.084 12 . . . . . . 117 THR N . 27112 1 733 . 1 1 118 118 ILE H H 1 8.920 0.004 12 . . . . . . 118 ILE H . 27112 1 734 . 1 1 118 118 ILE HB H 1 1.719 0.000 1 . . . . . . 118 ILE HB . 27112 1 735 . 1 1 118 118 ILE C C 13 174.145 0.021 3 . . . . . . 118 ILE C . 27112 1 736 . 1 1 118 118 ILE CA C 13 60.555 0.055 3 . . . . . . 118 ILE CA . 27112 1 737 . 1 1 118 118 ILE CB C 13 40.399 0.042 3 . . . . . . 118 ILE CB . 27112 1 738 . 1 1 118 118 ILE N N 15 127.352 0.045 12 . . . . . . 118 ILE N . 27112 1 739 . 1 1 119 119 GLY H H 1 9.191 0.004 10 . . . . . . 119 GLY H . 27112 1 740 . 1 1 119 119 GLY HA2 H 1 3.812 0.000 1 . . . . . . 119 GLY HA2 . 27112 1 741 . 1 1 119 119 GLY HA3 H 1 3.546 0.000 1 . . . . . . 119 GLY HA3 . 27112 1 742 . 1 1 119 119 GLY C C 13 175.418 0.005 2 . . . . . . 119 GLY C . 27112 1 743 . 1 1 119 119 GLY CA C 13 47.396 0.031 3 . . . . . . 119 GLY CA . 27112 1 744 . 1 1 119 119 GLY N N 15 118.269 0.142 10 . . . . . . 119 GLY N . 27112 1 745 . 1 1 120 120 ASN H H 1 9.019 0.004 9 . . . . . . 120 ASN H . 27112 1 746 . 1 1 120 120 ASN HA H 1 4.739 0.000 1 . . . . . . 120 ASN HA . 27112 1 747 . 1 1 120 120 ASN HB2 H 1 2.846 0.000 1 . . . . . . 120 ASN HB2 . 27112 1 748 . 1 1 120 120 ASN HB3 H 1 2.644 0.000 1 . . . . . . 120 ASN HB3 . 27112 1 749 . 1 1 120 120 ASN C C 13 175.146 0.044 3 . . . . . . 120 ASN C . 27112 1 750 . 1 1 120 120 ASN CA C 13 52.909 0.013 3 . . . . . . 120 ASN CA . 27112 1 751 . 1 1 120 120 ASN CB C 13 38.707 0.037 3 . . . . . . 120 ASN CB . 27112 1 752 . 1 1 120 120 ASN N N 15 125.552 0.047 9 . . . . . . 120 ASN N . 27112 1 753 . 1 1 121 121 VAL H H 1 8.834 0.004 13 . . . . . . 121 VAL H . 27112 1 754 . 1 1 121 121 VAL HA H 1 3.950 0.000 1 . . . . . . 121 VAL HA . 27112 1 755 . 1 1 121 121 VAL HB H 1 2.310 0.000 1 . . . . . . 121 VAL HB . 27112 1 756 . 1 1 121 121 VAL C C 13 174.379 0.031 3 . . . . . . 121 VAL C . 27112 1 757 . 1 1 121 121 VAL CA C 13 63.445 0.017 3 . . . . . . 121 VAL CA . 27112 1 758 . 1 1 121 121 VAL CB C 13 32.595 0.026 3 . . . . . . 121 VAL CB . 27112 1 759 . 1 1 121 121 VAL N N 15 123.353 0.054 13 . . . . . . 121 VAL N . 27112 1 760 . 1 1 122 122 LYS H H 1 8.659 0.004 12 . . . . . . 122 LYS H . 27112 1 761 . 1 1 122 122 LYS HA H 1 5.121 0.000 1 . . . . . . 122 LYS HA . 27112 1 762 . 1 1 122 122 LYS HB2 H 1 1.544 0.000 1 . . . . . . 122 LYS HB2 . 27112 1 763 . 1 1 122 122 LYS C C 13 174.808 0.022 3 . . . . . . 122 LYS C . 27112 1 764 . 1 1 122 122 LYS CA C 13 54.845 0.029 3 . . . . . . 122 LYS CA . 27112 1 765 . 1 1 122 122 LYS CB C 13 35.173 0.034 3 . . . . . . 122 LYS CB . 27112 1 766 . 1 1 122 122 LYS N N 15 128.609 0.052 12 . . . . . . 122 LYS N . 27112 1 767 . 1 1 123 123 CYS H H 1 9.431 0.003 11 . . . . . . 123 CYS H . 27112 1 768 . 1 1 123 123 CYS HA H 1 4.119 0.000 1 . . . . . . 123 CYS HA . 27112 1 769 . 1 1 123 123 CYS HB2 H 1 3.862 0.000 1 . . . . . . 123 CYS HB2 . 27112 1 770 . 1 1 123 123 CYS C C 13 173.197 0.178 3 . . . . . . 123 CYS C . 27112 1 771 . 1 1 123 123 CYS CA C 13 55.829 0.000 1 . . . . . . 123 CYS CA . 27112 1 772 . 1 1 123 123 CYS CB C 13 43.876 0.000 1 . . . . . . 123 CYS CB . 27112 1 773 . 1 1 123 123 CYS N N 15 128.616 0.050 11 . . . . . . 123 CYS N . 27112 1 774 . 1 1 124 124 VAL H H 1 8.413 0.005 8 . . . . . . 124 VAL H . 27112 1 775 . 1 1 124 124 VAL HA H 1 4.248 0.000 1 . . . . . . 124 VAL HA . 27112 1 776 . 1 1 124 124 VAL HB H 1 2.529 0.000 1 . . . . . . 124 VAL HB . 27112 1 777 . 1 1 124 124 VAL C C 13 176.997 0.016 3 . . . . . . 124 VAL C . 27112 1 778 . 1 1 124 124 VAL CA C 13 57.035 0.012 3 . . . . . . 124 VAL CA . 27112 1 779 . 1 1 124 124 VAL N N 15 121.914 0.069 8 . . . . . . 124 VAL N . 27112 1 780 . 1 1 125 125 ARG H H 1 7.894 0.004 7 . . . . . . 125 ARG H . 27112 1 781 . 1 1 125 125 ARG C C 13 173.871 0.004 2 . . . . . . 125 ARG C . 27112 1 782 . 1 1 125 125 ARG CA C 13 54.636 0.013 2 . . . . . . 125 ARG CA . 27112 1 783 . 1 1 125 125 ARG CB C 13 34.966 0.037 2 . . . . . . 125 ARG CB . 27112 1 784 . 1 1 125 125 ARG N N 15 118.015 0.046 7 . . . . . . 125 ARG N . 27112 1 785 . 1 1 126 126 VAL H H 1 8.992 0.005 10 . . . . . . 126 VAL H . 27112 1 786 . 1 1 126 126 VAL HA H 1 4.746 0.000 1 . . . . . . 126 VAL HA . 27112 1 787 . 1 1 126 126 VAL HB H 1 1.814 0.000 1 . . . . . . 126 VAL HB . 27112 1 788 . 1 1 126 126 VAL C C 13 174.832 0.008 3 . . . . . . 126 VAL C . 27112 1 789 . 1 1 126 126 VAL CA C 13 61.829 0.020 3 . . . . . . 126 VAL CA . 27112 1 790 . 1 1 126 126 VAL CB C 13 34.030 0.030 3 . . . . . . 126 VAL CB . 27112 1 791 . 1 1 126 126 VAL N N 15 124.087 0.046 10 . . . . . . 126 VAL N . 27112 1 792 . 1 1 127 127 TYR H H 1 10.002 0.004 10 . . . . . . 127 TYR H . 27112 1 793 . 1 1 127 127 TYR HB2 H 1 3.022 0.000 1 . . . . . . 127 TYR HB2 . 27112 1 794 . 1 1 127 127 TYR HB3 H 1 2.194 0.000 1 . . . . . . 127 TYR HB3 . 27112 1 795 . 1 1 127 127 TYR C C 13 172.947 0.012 2 . . . . . . 127 TYR C . 27112 1 796 . 1 1 127 127 TYR CA C 13 55.800 0.072 3 . . . . . . 127 TYR CA . 27112 1 797 . 1 1 127 127 TYR N N 15 128.263 0.078 10 . . . . . . 127 TYR N . 27112 1 798 . 1 1 128 128 LYS H H 1 7.897 0.003 7 . . . . . . 128 LYS H . 27112 1 799 . 1 1 128 128 LYS HA H 1 4.251 0.000 1 . . . . . . 128 LYS HA . 27112 1 800 . 1 1 128 128 LYS HB2 H 1 1.885 0.000 1 . . . . . . 128 LYS HB2 . 27112 1 801 . 1 1 128 128 LYS C C 13 176.529 0.007 2 . . . . . . 128 LYS C . 27112 1 802 . 1 1 128 128 LYS CA C 13 54.619 0.002 2 . . . . . . 128 LYS CA . 27112 1 803 . 1 1 128 128 LYS CB C 13 35.456 0.021 2 . . . . . . 128 LYS CB . 27112 1 804 . 1 1 128 128 LYS N N 15 128.232 0.095 7 . . . . . . 128 LYS N . 27112 1 805 . 1 1 129 129 ALA H H 1 8.169 0.007 12 . . . . . . 129 ALA H . 27112 1 806 . 1 1 129 129 ALA HA H 1 4.363 0.000 1 . . . . . . 129 ALA HA . 27112 1 807 . 1 1 129 129 ALA HB1 H 1 1.205 0.000 1 . . . . . . 129 ALA HB . 27112 1 808 . 1 1 129 129 ALA HB2 H 1 1.205 0.000 1 . . . . . . 129 ALA HB . 27112 1 809 . 1 1 129 129 ALA HB3 H 1 1.205 0.000 1 . . . . . . 129 ALA HB . 27112 1 810 . 1 1 129 129 ALA C C 13 177.470 0.005 3 . . . . . . 129 ALA C . 27112 1 811 . 1 1 129 129 ALA CA C 13 53.062 0.025 3 . . . . . . 129 ALA CA . 27112 1 812 . 1 1 129 129 ALA CB C 13 18.799 0.026 3 . . . . . . 129 ALA CB . 27112 1 813 . 1 1 129 129 ALA N N 15 126.826 0.120 12 . . . . . . 129 ALA N . 27112 1 814 . 1 1 130 130 VAL H H 1 8.194 0.004 9 . . . . . . 130 VAL H . 27112 1 815 . 1 1 130 130 VAL N N 15 125.360 0.051 9 . . . . . . 130 VAL N . 27112 1 stop_ save_