data_27180 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27180 _Entry.Title ; Coheson Domain 5 from Clostridium themocellum ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-14 _Entry.Accession_date 2017-07-14 _Entry.Last_release_date 2017-07-14 _Entry.Original_release_date 2017-07-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 'Coheson Domain 5 from the Clostridium themocellum cellulosome' _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 Albert Galera-Prat . . . . 27180 2 Douglas Laurents . . . . 27180 3 Mariano 'Carri n-V zquez' . . . . 27180 4 David Pantoja-Uceda . . . . 27180 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27180 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 480 27180 '15N chemical shifts' 150 27180 '1H chemical shifts' 186 27180 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 . . 2018-03-28 . original BMRB . 27180 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27180 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.abb.2018.02.016 _Citation.PubMed_ID 29486159 _Citation.Full_citation . _Citation.Title ; Solution conformation of a cohesin module and its scaffoldin linker from a prototypical cellulosome ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Arch. Biochem. Biophys.' _Citation.Journal_name_full 'Archives of biochemistry and biophysics' _Citation.Journal_volume 644 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1096-0384 _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 1 _Citation.Page_last 7 _Citation.Year 2018 _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 Albert Galera-Prat A. . . . 27180 1 2 David Pantoja-Uceda D. . . . 27180 1 3 Douglas Laurents D. V. . . 27180 1 4 Mariano 'Carrion Vazquez' M. . . . 27180 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27180 _Assembly.ID 1 _Assembly.Name 'Cohesin Domain 5' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15414 _Assembly.Enzyme_commission_number . _Assembly.Details ; Cohesin domain 5 is part of a large protein called "Scaffolding" which in turn is connected by non-covalent interactions to dockerin proteins and attached hydrolytic enzymes, as well as to the cell wall. The linker sequence follows the folded cohesin domain in the WT protein except the linker has an extra Gly at the N-terminus and the peptide was acetylated at the N-terminus and amidated at the C-terminus (residues 146-169). ; _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 'Cohesin Domain 5' 1 $Cohesin_Domain_5 A . yes native no no . . . 27180 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Forms part of the structural core of the scaffoldin complex of the cellulosome.' 27180 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cohesin_Domain_5 _Entity.Sf_category entity _Entity.Sf_framecode Cohesin_Domain_5 _Entity.Entry_ID 27180 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cohesin Domain 5' _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 ; GGAVRIKVDTVNAKPGDTVR IPVRFSGIPSKGIANCDFVY SYDPNVLEIIEIEPGDIIVD PNPDKSFDTAVYPDRKIIVF LFAEDSGTGAYAITKDGVFA TIVAKVKSGAPNGLSVIKFV EVGGFANNDLVEQKTQFFDG GVNVGGDTTEPATPTTPVTT PTTTDDLDA ; _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 145 _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 1 GLY . 27180 1 2 2 GLY . 27180 1 3 3 ALA . 27180 1 4 4 VAL . 27180 1 5 5 ARG . 27180 1 6 6 ILE . 27180 1 7 7 LYS . 27180 1 8 8 VAL . 27180 1 9 9 ASP . 27180 1 10 10 THR . 27180 1 11 11 VAL . 27180 1 12 12 ASN . 27180 1 13 13 ALA . 27180 1 14 14 LYS . 27180 1 15 15 PRO . 27180 1 16 16 GLY . 27180 1 17 17 ASP . 27180 1 18 18 THR . 27180 1 19 19 VAL . 27180 1 20 20 ARG . 27180 1 21 21 ILE . 27180 1 22 22 PRO . 27180 1 23 23 VAL . 27180 1 24 24 ARG . 27180 1 25 25 PHE . 27180 1 26 26 SER . 27180 1 27 27 GLY . 27180 1 28 28 ILE . 27180 1 29 29 PRO . 27180 1 30 30 SER . 27180 1 31 31 LYS . 27180 1 32 32 GLY . 27180 1 33 33 ILE . 27180 1 34 34 ALA . 27180 1 35 35 ASN . 27180 1 36 36 CYS . 27180 1 37 37 ASP . 27180 1 38 38 PHE . 27180 1 39 39 VAL . 27180 1 40 40 TYR . 27180 1 41 41 SER . 27180 1 42 42 TYR . 27180 1 43 43 ASP . 27180 1 44 44 PRO . 27180 1 45 45 ASN . 27180 1 46 46 VAL . 27180 1 47 47 LEU . 27180 1 48 48 GLU . 27180 1 49 49 ILE . 27180 1 50 50 ILE . 27180 1 51 51 GLU . 27180 1 52 52 ILE . 27180 1 53 53 GLU . 27180 1 54 54 PRO . 27180 1 55 55 GLY . 27180 1 56 56 ASP . 27180 1 57 57 ILE . 27180 1 58 58 ILE . 27180 1 59 59 VAL . 27180 1 60 60 ASP . 27180 1 61 61 PRO . 27180 1 62 62 ASN . 27180 1 63 63 PRO . 27180 1 64 64 ASP . 27180 1 65 65 LYS . 27180 1 66 66 SER . 27180 1 67 67 PHE . 27180 1 68 68 ASP . 27180 1 69 69 THR . 27180 1 70 70 ALA . 27180 1 71 71 VAL . 27180 1 72 72 TYR . 27180 1 73 73 PRO . 27180 1 74 74 ASP . 27180 1 75 75 ARG . 27180 1 76 76 LYS . 27180 1 77 77 ILE . 27180 1 78 78 ILE . 27180 1 79 79 VAL . 27180 1 80 80 PHE . 27180 1 81 81 LEU . 27180 1 82 82 PHE . 27180 1 83 83 ALA . 27180 1 84 84 GLU . 27180 1 85 85 ASP . 27180 1 86 86 SER . 27180 1 87 87 GLY . 27180 1 88 88 THR . 27180 1 89 89 GLY . 27180 1 90 90 ALA . 27180 1 91 91 TYR . 27180 1 92 92 ALA . 27180 1 93 93 ILE . 27180 1 94 94 THR . 27180 1 95 95 LYS . 27180 1 96 96 ASP . 27180 1 97 97 GLY . 27180 1 98 98 VAL . 27180 1 99 99 PHE . 27180 1 100 100 ALA . 27180 1 101 101 THR . 27180 1 102 102 ILE . 27180 1 103 103 VAL . 27180 1 104 104 ALA . 27180 1 105 105 LYS . 27180 1 106 106 VAL . 27180 1 107 107 LYS . 27180 1 108 108 SER . 27180 1 109 109 GLY . 27180 1 110 110 ALA . 27180 1 111 111 PRO . 27180 1 112 112 ASN . 27180 1 113 113 GLY . 27180 1 114 114 LEU . 27180 1 115 115 SER . 27180 1 116 116 VAL . 27180 1 117 117 ILE . 27180 1 118 118 LYS . 27180 1 119 119 PHE . 27180 1 120 120 VAL . 27180 1 121 121 GLU . 27180 1 122 122 VAL . 27180 1 123 123 GLY . 27180 1 124 124 GLY . 27180 1 125 125 PHE . 27180 1 126 126 ALA . 27180 1 127 127 ASN . 27180 1 128 128 ASN . 27180 1 129 129 ASP . 27180 1 130 130 LEU . 27180 1 131 131 VAL . 27180 1 132 132 GLU . 27180 1 133 133 GLN . 27180 1 134 134 LYS . 27180 1 135 135 THR . 27180 1 136 136 GLN . 27180 1 137 137 PHE . 27180 1 138 138 PHE . 27180 1 139 139 ASP . 27180 1 140 140 GLY . 27180 1 141 141 GLY . 27180 1 142 142 VAL . 27180 1 143 143 ASN . 27180 1 144 144 VAL . 27180 1 145 145 GLY . 27180 1 146 146 GLY . 27180 1 147 147 ASP . 27180 1 148 148 THR . 27180 1 149 149 THR . 27180 1 150 150 GLU . 27180 1 151 151 PRO . 27180 1 152 152 ALA . 27180 1 153 153 THR . 27180 1 154 154 PRO . 27180 1 155 155 THR . 27180 1 156 156 THR . 27180 1 157 157 PRO . 27180 1 158 158 VAL . 27180 1 159 159 THR . 27180 1 160 160 THR . 27180 1 161 161 PRO . 27180 1 162 162 THR . 27180 1 163 163 THR . 27180 1 164 164 THR . 27180 1 165 165 ASP . 27180 1 166 166 ASP . 27180 1 167 167 LEU . 27180 1 168 168 ASP . 27180 1 169 169 ALA . 27180 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27180 1 . GLY 2 2 27180 1 . ALA 3 3 27180 1 . VAL 4 4 27180 1 . ARG 5 5 27180 1 . ILE 6 6 27180 1 . LYS 7 7 27180 1 . VAL 8 8 27180 1 . ASP 9 9 27180 1 . THR 10 10 27180 1 . VAL 11 11 27180 1 . ASN 12 12 27180 1 . ALA 13 13 27180 1 . LYS 14 14 27180 1 . PRO 15 15 27180 1 . GLY 16 16 27180 1 . ASP 17 17 27180 1 . THR 18 18 27180 1 . VAL 19 19 27180 1 . ARG 20 20 27180 1 . ILE 21 21 27180 1 . PRO 22 22 27180 1 . VAL 23 23 27180 1 . ARG 24 24 27180 1 . PHE 25 25 27180 1 . SER 26 26 27180 1 . GLY 27 27 27180 1 . ILE 28 28 27180 1 . PRO 29 29 27180 1 . SER 30 30 27180 1 . LYS 31 31 27180 1 . GLY 32 32 27180 1 . ILE 33 33 27180 1 . ALA 34 34 27180 1 . ASN 35 35 27180 1 . CYS 36 36 27180 1 . ASP 37 37 27180 1 . PHE 38 38 27180 1 . VAL 39 39 27180 1 . TYR 40 40 27180 1 . SER 41 41 27180 1 . TYR 42 42 27180 1 . ASP 43 43 27180 1 . PRO 44 44 27180 1 . ASN 45 45 27180 1 . VAL 46 46 27180 1 . LEU 47 47 27180 1 . GLU 48 48 27180 1 . ILE 49 49 27180 1 . ILE 50 50 27180 1 . GLU 51 51 27180 1 . ILE 52 52 27180 1 . GLU 53 53 27180 1 . PRO 54 54 27180 1 . GLY 55 55 27180 1 . ASP 56 56 27180 1 . ILE 57 57 27180 1 . ILE 58 58 27180 1 . VAL 59 59 27180 1 . ASP 60 60 27180 1 . PRO 61 61 27180 1 . ASN 62 62 27180 1 . PRO 63 63 27180 1 . ASP 64 64 27180 1 . LYS 65 65 27180 1 . SER 66 66 27180 1 . PHE 67 67 27180 1 . ASP 68 68 27180 1 . THR 69 69 27180 1 . ALA 70 70 27180 1 . VAL 71 71 27180 1 . TYR 72 72 27180 1 . PRO 73 73 27180 1 . ASP 74 74 27180 1 . ARG 75 75 27180 1 . LYS 76 76 27180 1 . ILE 77 77 27180 1 . ILE 78 78 27180 1 . VAL 79 79 27180 1 . PHE 80 80 27180 1 . LEU 81 81 27180 1 . PHE 82 82 27180 1 . ALA 83 83 27180 1 . GLU 84 84 27180 1 . ASP 85 85 27180 1 . SER 86 86 27180 1 . GLY 87 87 27180 1 . THR 88 88 27180 1 . GLY 89 89 27180 1 . ALA 90 90 27180 1 . TYR 91 91 27180 1 . ALA 92 92 27180 1 . ILE 93 93 27180 1 . THR 94 94 27180 1 . LYS 95 95 27180 1 . ASP 96 96 27180 1 . GLY 97 97 27180 1 . VAL 98 98 27180 1 . PHE 99 99 27180 1 . ALA 100 100 27180 1 . THR 101 101 27180 1 . ILE 102 102 27180 1 . VAL 103 103 27180 1 . ALA 104 104 27180 1 . LYS 105 105 27180 1 . VAL 106 106 27180 1 . LYS 107 107 27180 1 . SER 108 108 27180 1 . GLY 109 109 27180 1 . ALA 110 110 27180 1 . PRO 111 111 27180 1 . ASN 112 112 27180 1 . GLY 113 113 27180 1 . LEU 114 114 27180 1 . SER 115 115 27180 1 . VAL 116 116 27180 1 . ILE 117 117 27180 1 . LYS 118 118 27180 1 . PHE 119 119 27180 1 . VAL 120 120 27180 1 . GLU 121 121 27180 1 . VAL 122 122 27180 1 . GLY 123 123 27180 1 . GLY 124 124 27180 1 . PHE 125 125 27180 1 . ALA 126 126 27180 1 . ASN 127 127 27180 1 . ASN 128 128 27180 1 . ASP 129 129 27180 1 . LEU 130 130 27180 1 . VAL 131 131 27180 1 . GLU 132 132 27180 1 . GLN 133 133 27180 1 . LYS 134 134 27180 1 . THR 135 135 27180 1 . GLN 136 136 27180 1 . PHE 137 137 27180 1 . PHE 138 138 27180 1 . ASP 139 139 27180 1 . GLY 140 140 27180 1 . GLY 141 141 27180 1 . VAL 142 142 27180 1 . ASN 143 143 27180 1 . VAL 144 144 27180 1 . GLY 145 145 27180 1 . GLY 146 146 27180 1 . ASP 147 147 27180 1 . THR 148 148 27180 1 . THR 149 149 27180 1 . GLU 150 150 27180 1 . PRO 151 151 27180 1 . ALA 152 152 27180 1 . THR 153 153 27180 1 . PRO 154 154 27180 1 . THR 155 155 27180 1 . THR 156 156 27180 1 . PRO 157 157 27180 1 . VAL 158 158 27180 1 . THR 159 159 27180 1 . THR 160 160 27180 1 . PRO 161 161 27180 1 . THR 162 162 27180 1 . THR 163 163 27180 1 . THR 164 164 27180 1 . ASP 165 165 27180 1 . ASP 166 166 27180 1 . LEU 167 167 27180 1 . ASP 168 168 27180 1 . ALA 169 169 27180 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27180 _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 $Cohesin_Domain_5 . 1515 organism . 'Clostridium thermocellum' 'Clostridium thermocellum' . . Bacteria . Clostridium thermocellum . . . . . . . . . . . . . 27180 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 27180 _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 $Cohesin_Domain_5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL12 . . . . . ALBERT . . . 27180 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27180 _Sample.ID 1 _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 'Cohesin Domain 5' '[U-100% 13C; U-100% 15N]' . . 1 $Cohesin_Domain_5 . . 1.26 . . mM 0.04 . . . 27180 1 2 KH2PO5 'natural abundance' . . . . . . 8.5 . . mM . . . . 27180 1 3 KH2PO4 'natural abundance' . . . . . . 1.5 . . mM . . . . 27180 1 4 'sodium azide' 'natural abundance' . . . . . . 0.7 . . mM . . . . 27180 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27180 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'linker peptide' '[U-100% 13C; U-100% 15N]' . . 1 $Cohesin_Domain_5 . . 2 . . mM . . . . 27180 2 2 KH2PO5 'natural abundance' . . . . . . 8.5 . . mM . . . . 27180 2 3 KH2PO4 'natural abundance' . . . . . . 1.5 . . mM . . . . 27180 2 4 'sodium azide' 'natural abundance' . . . . . . 0.7 . . mM . . . . 27180 2 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 27180 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 0.001 M 27180 1 pH 6.02 0.02 pH 27180 1 pressure 1 . atm 27180 1 temperature 298 . K 27180 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 27180 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 0.001 M 27180 2 pH 6.02 0.02 pH 27180 2 pressure 1 . atm 27180 2 temperature 278 . K 27180 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27180 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27180 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27180 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27180 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27180 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27180 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27180 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27180 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27180 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'equipped with 15N,1H, 13C cryoprobe and Z-gradients' . . 27180 1 2 spectrometer_2 Bruker Avance . 600 'equipped with 15N,1H, 13C cryoprobe and Z-gradients' . . 27180 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 27180 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27180 1 8 '2D TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27180 1 9 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27180 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27180 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27180 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; 1H directly referenced to upfield tri-methyl group of DSS. 13C and 15N nuclei are indirectly referenced using their respective gyromagnetic ratios to 1H as recommended by Markley, Wuthrich, et al. ; loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 27180 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27180 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27180 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 27180 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.0004 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.04 _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 'standard deviation of multiple assignments.' _Assigned_chem_shift_list.Details 'The uncertainty for 13C alpha and beta is 0.05 ppm, but the uncertainty for 13CO is lower; it is equal to 0.01 ppm.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCO' . . . 27180 1 2 '2D 1H-13C HSQC aliphatic' . . . 27180 1 3 '2D 1H-15N HSQC' . . . 27180 1 4 '3D HNCA' . . . 27180 1 5 '3D HN(CO)CA' . . . 27180 1 6 '3D HBHA(CO)NH' . . . 27180 1 7 '3D HNCACB' . . . 27180 1 8 '2D TOCSY' . . . 27180 1 9 '2D NOESY' . . . 27180 1 10 '2D 1H-13C HSQC' . . . 27180 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27180 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 1 1 GLY C C 13 173.18 0.01 . 1 . . . . . 1 GLY C . 27180 1 2 . 1 1 2 2 GLY CA C 13 45.09 0.05 . 1 . . . . . 2 GLY CA . 27180 1 3 . 1 1 3 3 ALA H H 1 7.97 0.004 . 1 . . . . . 3 ALA H . 27180 1 4 . 1 1 3 3 ALA C C 13 176.99 0.01 . 1 . . . . . 3 ALA C . 27180 1 5 . 1 1 3 3 ALA CA C 13 51.43 0.05 . 1 . . . . . 3 ALA CA . 27180 1 6 . 1 1 3 3 ALA CB C 13 19.39 0.05 . 1 . . . . . 3 ALA CB . 27180 1 7 . 1 1 3 3 ALA N N 15 122.62 0.04 . 1 . . . . . 3 ALA N . 27180 1 8 . 1 1 4 4 VAL H H 1 8.04 0.004 . 1 . . . . . 4 VAL H . 27180 1 9 . 1 1 4 4 VAL C C 13 174.62 0.01 . 1 . . . . . 4 VAL C . 27180 1 10 . 1 1 4 4 VAL CA C 13 62.25 0.05 . 1 . . . . . 4 VAL CA . 27180 1 11 . 1 1 4 4 VAL CB C 13 31.7 0.05 . 1 . . . . . 4 VAL CB . 27180 1 12 . 1 1 4 4 VAL N N 15 122.83 0.04 . 1 . . . . . 4 VAL N . 27180 1 13 . 1 1 5 5 ARG H H 1 8.59 0.004 . 1 . . . . . 5 ARG H . 27180 1 14 . 1 1 5 5 ARG C C 13 174.80 0.01 . 1 . . . . . 5 ARG C . 27180 1 15 . 1 1 5 5 ARG CA C 13 54.73 0.05 . 1 . . . . . 5 ARG CA . 27180 1 16 . 1 1 5 5 ARG CB C 13 31.7 0.05 . 1 . . . . . 5 ARG CB . 27180 1 17 . 1 1 5 5 ARG N N 15 125.79 0.04 . 1 . . . . . 5 ARG N . 27180 1 18 . 1 1 6 6 ILE H H 1 8.39 0.004 . 1 . . . . . 6 ILE H . 27180 1 19 . 1 1 6 6 ILE C C 13 174.32 0.01 . 1 . . . . . 6 ILE C . 27180 1 20 . 1 1 6 6 ILE CA C 13 61.26 0.05 . 1 . . . . . 6 ILE CA . 27180 1 21 . 1 1 6 6 ILE CB C 13 39.9 0.05 . 1 . . . . . 6 ILE CB . 27180 1 22 . 1 1 6 6 ILE N N 15 126.06 0.04 . 1 . . . . . 6 ILE N . 27180 1 23 . 1 1 7 7 LYS H H 1 8.99 0.004 . 1 . . . . . 7 LYS H . 27180 1 24 . 1 1 7 7 LYS C C 13 174.85 0.01 . 1 . . . . . 7 LYS C . 27180 1 25 . 1 1 7 7 LYS CA C 13 55.3 0.05 . 1 . . . . . 7 LYS CA . 27180 1 26 . 1 1 7 7 LYS CB C 13 36.97 0.05 . 1 . . . . . 7 LYS CB . 27180 1 27 . 1 1 7 7 LYS N N 15 124.39 0.04 . 1 . . . . . 7 LYS N . 27180 1 28 . 1 1 8 8 VAL H H 1 6.69 0.004 . 1 . . . . . 8 VAL H . 27180 1 29 . 1 1 8 8 VAL C C 13 174.88 0.01 . 1 . . . . . 8 VAL C . 27180 1 30 . 1 1 8 8 VAL CA C 13 61.39 0.05 . 1 . . . . . 8 VAL CA . 27180 1 31 . 1 1 8 8 VAL CB C 13 32.87 0.05 . 1 . . . . . 8 VAL CB . 27180 1 32 . 1 1 8 8 VAL N N 15 127.0 0.04 . 1 . . . . . 8 VAL N . 27180 1 33 . 1 1 9 9 ASP H H 1 8.29 0.004 . 1 . . . . . 9 ASP H . 27180 1 34 . 1 1 9 9 ASP C C 13 175.17 0.01 . 1 . . . . . 9 ASP C . 27180 1 35 . 1 1 9 9 ASP CA C 13 55.75 0.05 . 1 . . . . . 9 ASP CA . 27180 1 36 . 1 1 9 9 ASP CB C 13 41.66 0.05 . 1 . . . . . 9 ASP CB . 27180 1 37 . 1 1 9 9 ASP N N 15 127.89 0.04 . 1 . . . . . 9 ASP N . 27180 1 38 . 1 1 10 10 THR H H 1 8.09 0.004 . 1 . . . . . 10 THR H . 27180 1 39 . 1 1 10 10 THR C C 13 175.21 0.01 . 1 . . . . . 10 THR C . 27180 1 40 . 1 1 10 10 THR CA C 13 61.93 0.05 . 1 . . . . . 10 THR CA . 27180 1 41 . 1 1 10 10 THR CB C 13 69.79 0.05 . 1 . . . . . 10 THR CB . 27180 1 42 . 1 1 10 10 THR N N 15 113.50 0.04 . 1 . . . . . 10 THR N . 27180 1 43 . 1 1 11 11 VAL H H 1 8.28 0.004 . 1 . . . . . 11 VAL H . 27180 1 44 . 1 1 11 11 VAL C C 13 173.96 0.01 . 1 . . . . . 11 VAL C . 27180 1 45 . 1 1 11 11 VAL CA C 13 59.01 0.05 . 1 . . . . . 11 VAL CA . 27180 1 46 . 1 1 11 11 VAL CB C 13 35.22 0.05 . 1 . . . . . 11 VAL CB . 27180 1 47 . 1 1 11 11 VAL N N 15 121.75 0.04 . 1 . . . . . 11 VAL N . 27180 1 48 . 1 1 12 12 ASN H H 1 8.69 0.004 . 1 . . . . . 12 ASN H . 27180 1 49 . 1 1 12 12 ASN C C 13 174.66 0.01 . 1 . . . . . 12 ASN C . 27180 1 50 . 1 1 12 12 ASN CA C 13 52.7 0.05 . 1 . . . . . 12 ASN CA . 27180 1 51 . 1 1 12 12 ASN CB C 13 39.9 0.05 . 1 . . . . . 12 ASN CB . 27180 1 52 . 1 1 12 12 ASN N N 15 122.18 0.04 . 1 . . . . . 12 ASN N . 27180 1 53 . 1 1 13 13 ALA H H 1 8.38 0.004 . 1 . . . . . 13 ALA H . 27180 1 54 . 1 1 13 13 ALA C C 13 174.43 0.01 . 1 . . . . . 13 ALA C . 27180 1 55 . 1 1 13 13 ALA CA C 13 51.78 0.05 . 1 . . . . . 13 ALA CA . 27180 1 56 . 1 1 13 13 ALA CB C 13 24.67 0.05 . 1 . . . . . 13 ALA CB . 27180 1 57 . 1 1 13 13 ALA N N 15 122.25 0.04 . 1 . . . . . 13 ALA N . 27180 1 58 . 1 1 14 14 LYS H H 1 8.52 0.004 . 1 . . . . . 14 LYS H . 27180 1 59 . 1 1 14 14 LYS C C 13 174.14 0.01 . 1 . . . . . 14 LYS C . 27180 1 60 . 1 1 14 14 LYS CA C 13 53.3 0.05 . 1 . . . . . 14 LYS CA . 27180 1 61 . 1 1 14 14 LYS CB C 13 32.28 0.05 . 1 . . . . . 14 LYS CB . 27180 1 62 . 1 1 14 14 LYS N N 15 118.95 0.04 . 1 . . . . . 14 LYS N . 27180 1 63 . 1 1 15 15 PRO C C 13 177.29 0.01 . 1 . . . . . 15 PRO C . 27180 1 64 . 1 1 15 15 PRO CA C 13 64.51 0.05 . 1 . . . . . 15 PRO CA . 27180 1 65 . 1 1 15 15 PRO CB C 13 31.7 0.05 . 1 . . . . . 15 PRO CB . 27180 1 66 . 1 1 16 16 GLY H H 1 8.18 0.004 . 1 . . . . . 16 GLY H . 27180 1 67 . 1 1 16 16 GLY C C 13 174.53 0.01 . 1 . . . . . 16 GLY C . 27180 1 68 . 1 1 16 16 GLY CA C 13 45.29 0.05 . 1 . . . . . 16 GLY CA . 27180 1 69 . 1 1 16 16 GLY N N 15 114.32 0.04 . 1 . . . . . 16 GLY N . 27180 1 70 . 1 1 17 17 ASP H H 1 8.03 0.004 . 1 . . . . . 17 ASP H . 27180 1 71 . 1 1 17 17 ASP C C 13 176.11 0.01 . 1 . . . . . 17 ASP C . 27180 1 72 . 1 1 17 17 ASP CA C 13 55.06 0.05 . 1 . . . . . 17 ASP CA . 27180 1 73 . 1 1 17 17 ASP CB C 13 41.66 0.05 . 1 . . . . . 17 ASP CB . 27180 1 74 . 1 1 17 17 ASP N N 15 121.62 0.04 . 1 . . . . . 17 ASP N . 27180 1 75 . 1 1 18 18 THR H H 1 8.43 0.004 . 1 . . . . . 18 THR H . 27180 1 76 . 1 1 18 18 THR C C 13 174.48 0.01 . 1 . . . . . 18 THR C . 27180 1 77 . 1 1 18 18 THR CA C 13 62.76 0.05 . 1 . . . . . 18 THR CA . 27180 1 78 . 1 1 18 18 THR CB C 13 69.79 0.04 . 1 . . . . . 18 THR CB . 27180 1 79 . 1 1 18 18 THR N N 15 116.67 0.04 . 1 . . . . . 18 THR N . 27180 1 80 . 1 1 19 19 VAL H H 1 9.66 0.004 . 1 . . . . . 19 VAL H . 27180 1 81 . 1 1 19 19 VAL C C 13 172.53 0.01 . 1 . . . . . 19 VAL C . 27180 1 82 . 1 1 19 19 VAL CA C 13 58.9 0.05 . 1 . . . . . 19 VAL CA . 27180 1 83 . 1 1 19 19 VAL CB C 13 35.22 0.04 . 1 . . . . . 19 VAL CB . 27180 1 84 . 1 1 19 19 VAL N N 15 123.33 0.04 . 1 . . . . . 19 VAL N . 27180 1 85 . 1 1 20 20 ARG H H 1 8.07 0.004 . 1 . . . . . 20 ARG H . 27180 1 86 . 1 1 20 20 ARG C C 13 175.70 0.01 . 1 . . . . . 20 ARG C . 27180 1 87 . 1 1 20 20 ARG CA C 13 54.77 0.05 . 1 . . . . . 20 ARG CA . 27180 1 88 . 1 1 20 20 ARG CB C 13 32.28 0.05 . 1 . . . . . 20 ARG CB . 27180 1 89 . 1 1 20 20 ARG N N 15 121.69 0.04 . 1 . . . . . 20 ARG N . 27180 1 90 . 1 1 21 21 ILE H H 1 9.57 0.004 . 1 . . . . . 21 ILE H . 27180 1 91 . 1 1 21 21 ILE C C 13 173.96 0.01 . 1 . . . . . 21 ILE C . 27180 1 92 . 1 1 21 21 ILE CA C 13 59.09 0.05 . 1 . . . . . 21 ILE CA . 27180 1 93 . 1 1 21 21 ILE CB C 13 40.49 0.05 . 1 . . . . . 21 ILE CB . 27180 1 94 . 1 1 21 21 ILE N N 15 123.11 0.04 . 1 . . . . . 21 ILE N . 27180 1 95 . 1 1 22 22 PRO C C 13 173.76 0.01 . 1 . . . . . 22 PRO C . 27180 1 96 . 1 1 22 22 PRO CA C 13 63.54 0.05 . 1 . . . . . 22 PRO CA . 27180 1 97 . 1 1 22 22 PRO CB C 13 33.46 0.05 . 1 . . . . . 22 PRO CB . 27180 1 98 . 1 1 23 23 VAL H H 1 9.07 0.004 . 1 . . . . . 23 VAL H . 27180 1 99 . 1 1 23 23 VAL C C 13 175.84 0.01 . 1 . . . . . 23 VAL C . 27180 1 100 . 1 1 23 23 VAL CA C 13 61.81 0.05 . 1 . . . . . 23 VAL CA . 27180 1 101 . 1 1 23 23 VAL CB C 13 32.87 0.05 . 1 . . . . . 23 VAL CB . 27180 1 102 . 1 1 23 23 VAL N N 15 122.33 0.04 . 1 . . . . . 23 VAL N . 27180 1 103 . 1 1 24 24 ARG H H 1 9.39 0.004 . 1 . . . . . 24 ARG H . 27180 1 104 . 1 1 24 24 ARG C C 13 175.66 0.01 . 1 . . . . . 24 ARG C . 27180 1 105 . 1 1 24 24 ARG CA C 13 55.49 0.05 . 1 . . . . . 24 ARG CA . 27180 1 106 . 1 1 24 24 ARG CB C 13 32.87 0.05 . 1 . . . . . 24 ARG CB . 27180 1 107 . 1 1 24 24 ARG N N 15 125.28 0.04 . 1 . . . . . 24 ARG N . 27180 1 108 . 1 1 25 25 PHE H H 1 9.33 0.004 . 1 . . . . . 25 PHE H . 27180 1 109 . 1 1 25 25 PHE C C 13 176.89 0.01 . 1 . . . . . 25 PHE C . 27180 1 110 . 1 1 25 25 PHE CA C 13 52.67 0.05 . 1 . . . . . 25 PHE CA . 27180 1 111 . 1 1 25 25 PHE CB C 13 40.49 0.05 . 1 . . . . . 25 PHE CB . 27180 1 112 . 1 1 25 25 PHE N N 15 121.32 0.04 . 1 . . . . . 25 PHE N . 27180 1 113 . 1 1 26 26 SER H H 1 9.25 0.004 . 1 . . . . . 26 SER H . 27180 1 114 . 1 1 26 26 SER C C 13 173.08 0.01 . 1 . . . . . 26 SER C . 27180 1 115 . 1 1 26 26 SER CA C 13 57.18 0.05 . 1 . . . . . 26 SER CA . 27180 1 116 . 1 1 26 26 SER CB C 13 66.27 0.05 . 1 . . . . . 26 SER CB . 27180 1 117 . 1 1 26 26 SER N N 15 117.15 0.04 . 1 . . . . . 26 SER N . 27180 1 118 . 1 1 27 27 GLY H H 1 9.13 0.004 . 1 . . . . . 27 GLY H . 27180 1 119 . 1 1 27 27 GLY C C 13 174.99 0.01 . 1 . . . . . 27 GLY C . 27180 1 120 . 1 1 27 27 GLY CA C 13 46.26 0.05 . 1 . . . . . 27 GLY CA . 27180 1 121 . 1 1 27 27 GLY N N 15 111.18 0.04 . 1 . . . . . 27 GLY N . 27180 1 122 . 1 1 28 28 ILE H H 1 8.99 0.004 . 1 . . . . . 28 ILE H . 27180 1 123 . 1 1 28 28 ILE C C 13 175.53 0.01 . 1 . . . . . 28 ILE C . 27180 1 124 . 1 1 28 28 ILE CA C 13 56.66 0.05 . 1 . . . . . 28 ILE CA . 27180 1 125 . 1 1 28 28 ILE CB C 13 35.80 0.05 . 1 . . . . . 28 ILE CB . 27180 1 126 . 1 1 28 28 ILE N N 15 122.34 0.04 . 1 . . . . . 28 ILE N . 27180 1 127 . 1 1 30 30 SER C C 13 176.10 0.01 . 1 . . . . . 30 SER C . 27180 1 128 . 1 1 30 30 SER CA C 13 61.36 0.05 . 1 . . . . . 30 SER CA . 27180 1 129 . 1 1 30 30 SER CB C 13 62.17 0.05 . 1 . . . . . 30 SER CB . 27180 1 130 . 1 1 31 31 LYS H H 1 7.68 0.004 . 1 . . . . . 31 LYS H . 27180 1 131 . 1 1 31 31 LYS C C 13 176.92 0.01 . 1 . . . . . 31 LYS C . 27180 1 132 . 1 1 31 31 LYS CA C 13 56.91 0.05 . 1 . . . . . 31 LYS CA . 27180 1 133 . 1 1 31 31 LYS CB C 13 32.87 0.05 . 1 . . . . . 31 LYS CB . 27180 1 134 . 1 1 31 31 LYS N N 15 117.84 0.04 . 1 . . . . . 31 LYS N . 27180 1 135 . 1 1 32 32 GLY H H 1 7.69 0.004 . 1 . . . . . 32 GLY H . 27180 1 136 . 1 1 32 32 GLY C C 13 171.97 0.01 . 1 . . . . . 32 GLY C . 27180 1 137 . 1 1 32 32 GLY CA C 13 44.89 0.05 . 1 . . . . . 32 GLY CA . 27180 1 138 . 1 1 32 32 GLY N N 15 105.21 0.04 . 1 . . . . . 32 GLY N . 27180 1 139 . 1 1 33 33 ILE H H 1 8.74 0.004 . 1 . . . . . 33 ILE H . 27180 1 140 . 1 1 33 33 ILE C C 13 174.98 0.01 . 1 . . . . . 33 ILE C . 27180 1 141 . 1 1 33 33 ILE CA C 13 57.64 0.05 . 1 . . . . . 33 ILE CA . 27180 1 142 . 1 1 33 33 ILE CB C 13 38.14 0.05 . 1 . . . . . 33 ILE CB . 27180 1 143 . 1 1 33 33 ILE N N 15 116.7 0.04 . 1 . . . . . 33 ILE N . 27180 1 144 . 1 1 34 34 ALA H H 1 8.96 0.004 . 1 . . . . . 34 ALA H . 27180 1 145 . 1 1 34 34 ALA C C 13 176.09 0.01 . 1 . . . . . 34 ALA C . 27180 1 146 . 1 1 34 34 ALA CA C 13 53.38 0.05 . 1 . . . . . 34 ALA CA . 27180 1 147 . 1 1 34 34 ALA CB C 13 21.15 0.05 . 1 . . . . . 34 ALA CB . 27180 1 148 . 1 1 34 34 ALA N N 15 129.81 0.04 . 1 . . . . . 34 ALA N . 27180 1 149 . 1 1 35 35 ASN H H 1 7.55 0.004 . 1 . . . . . 35 ASN H . 27180 1 150 . 1 1 35 35 ASN C C 13 172.82 0.01 . 1 . . . . . 35 ASN C . 27180 1 151 . 1 1 35 35 ASN CA C 13 53.35 0.05 . 1 . . . . . 35 ASN CA . 27180 1 152 . 1 1 35 35 ASN CB C 13 41.66 0.05 . 1 . . . . . 35 ASN CB . 27180 1 153 . 1 1 35 35 ASN N N 15 111.24 0.04 . 1 . . . . . 35 ASN N . 27180 1 154 . 1 1 36 36 CYS H H 1 9.60 0.004 . 1 . . . . . 36 CYS H . 27180 1 155 . 1 1 36 36 CYS C C 13 172.50 0.01 . 1 . . . . . 36 CYS C . 27180 1 156 . 1 1 36 36 CYS CA C 13 56.13 0.05 . 1 . . . . . 36 CYS CA . 27180 1 157 . 1 1 36 36 CYS CB C 13 31.70 0.05 . 1 . . . . . 36 CYS CB . 27180 1 158 . 1 1 36 36 CYS N N 15 115.56 0.04 . 1 . . . . . 36 CYS N . 27180 1 159 . 1 1 37 37 ASP H H 1 8.92 0.004 . 1 . . . . . 37 ASP H . 27180 1 160 . 1 1 37 37 ASP C C 13 174.67 0.01 . 1 . . . . . 37 ASP C . 27180 1 161 . 1 1 37 37 ASP CA C 13 54.02 0.05 . 1 . . . . . 37 ASP CA . 27180 1 162 . 1 1 37 37 ASP CB C 13 44.00 0.05 . 1 . . . . . 37 ASP CB . 27180 1 163 . 1 1 37 37 ASP N N 15 117.67 0.04 . 1 . . . . . 37 ASP N . 27180 1 164 . 1 1 38 38 PHE H H 1 8.79 0.004 . 1 . . . . . 38 PHE H . 27180 1 165 . 1 1 38 38 PHE C C 13 172.83 0.01 . 1 . . . . . 38 PHE C . 27180 1 166 . 1 1 38 38 PHE CA C 13 57.01 0.05 . 1 . . . . . 38 PHE CA . 27180 1 167 . 1 1 38 38 PHE CB C 13 40.49 0.05 . 1 . . . . . 38 PHE CB . 27180 1 168 . 1 1 38 38 PHE N N 15 116.81 0.04 . 1 . . . . . 38 PHE N . 27180 1 169 . 1 1 39 39 VAL H H 1 8.98 0.004 . 1 . . . . . 39 VAL H . 27180 1 170 . 1 1 39 39 VAL C C 13 175.78 0.01 . 1 . . . . . 39 VAL C . 27180 1 171 . 1 1 39 39 VAL CA C 13 61.67 0.05 . 1 . . . . . 39 VAL CA . 27180 1 172 . 1 1 39 39 VAL CB C 13 36.97 0.05 . 1 . . . . . 39 VAL CB . 27180 1 173 . 1 1 39 39 VAL N N 15 118.98 0.04 . 1 . . . . . 39 VAL N . 27180 1 174 . 1 1 40 40 TYR C C 13 174.33 0.01 . 1 . . . . . 40 TYR C . 27180 1 175 . 1 1 40 40 TYR CA C 13 57.1 0.05 . 1 . . . . . 40 TYR CA . 27180 1 176 . 1 1 40 40 TYR CB C 13 44.0 0.05 . 1 . . . . . 40 TYR CB . 27180 1 177 . 1 1 41 41 SER H H 1 10.40 0.004 . 1 . . . . . 41 SER H . 27180 1 178 . 1 1 41 41 SER CA C 13 55.92 0.05 . 1 . . . . . 41 SER CA . 27180 1 179 . 1 1 41 41 SER CB C 13 66.86 0.05 . 1 . . . . . 41 SER CB . 27180 1 180 . 1 1 41 41 SER N N 15 116.23 0.04 . 1 . . . . . 41 SER N . 27180 1 181 . 1 1 42 42 TYR H H 1 8.35 0.004 . 1 . . . . . 42 TYR H . 27180 1 182 . 1 1 42 42 TYR C C 13 172.49 0.01 . 1 . . . . . 42 TYR C . 27180 1 183 . 1 1 42 42 TYR CA C 13 55.17 0.05 . 1 . . . . . 42 TYR CA . 27180 1 184 . 1 1 42 42 TYR CB C 13 41.07 0.05 . 1 . . . . . 42 TYR CB . 27180 1 185 . 1 1 42 42 TYR N N 15 118.66 0.04 . 1 . . . . . 42 TYR N . 27180 1 186 . 1 1 43 43 ASP H H 1 9.54 0.004 . 1 . . . . . 43 ASP H . 27180 1 187 . 1 1 43 43 ASP C C 13 175.71 0.01 . 1 . . . . . 43 ASP C . 27180 1 188 . 1 1 43 43 ASP CA C 13 49.82 0.05 . 1 . . . . . 43 ASP CA . 27180 1 189 . 1 1 43 43 ASP CB C 13 41.07 0.05 . 1 . . . . . 43 ASP CB . 27180 1 190 . 1 1 43 43 ASP N N 15 119.77 0.04 . 1 . . . . . 43 ASP N . 27180 1 191 . 1 1 44 44 PRO C C 13 177.15 0.01 . 1 . . . . . 44 PRO C . 27180 1 192 . 1 1 44 44 PRO CA C 13 62.85 0.05 . 1 . . . . . 44 PRO CA . 27180 1 193 . 1 1 44 44 PRO CB C 13 31.70 0.05 . 1 . . . . . 44 PRO CB . 27180 1 194 . 1 1 45 45 ASN H H 1 8.38 0.004 . 1 . . . . . 45 ASN H . 27180 1 195 . 1 1 45 45 ASN C C 13 175.16 0.01 . 1 . . . . . 45 ASN C . 27180 1 196 . 1 1 45 45 ASN CA C 13 54.53 0.05 . 1 . . . . . 45 ASN CA . 27180 1 197 . 1 1 45 45 ASN CB C 13 38.14 0.05 . 1 . . . . . 45 ASN CB . 27180 1 198 . 1 1 45 45 ASN N N 15 115.07 0.04 . 1 . . . . . 45 ASN N . 27180 1 199 . 1 1 46 46 VAL H H 1 7.71 0.004 . 1 . . . . . 46 VAL H . 27180 1 200 . 1 1 46 46 VAL C C 13 173.77 0.01 . 1 . . . . . 46 VAL C . 27180 1 201 . 1 1 46 46 VAL CA C 13 64.39 0.05 . 1 . . . . . 46 VAL CA . 27180 1 202 . 1 1 46 46 VAL CB C 13 34.63 0.05 . 1 . . . . . 46 VAL CB . 27180 1 203 . 1 1 46 46 VAL N N 15 118.99 0.04 . 1 . . . . . 46 VAL N . 27180 1 204 . 1 1 47 47 LEU H H 1 8.14 0.004 . 1 . . . . . 47 LEU H . 27180 1 205 . 1 1 47 47 LEU C C 13 175.07 0.01 . 1 . . . . . 47 LEU C . 27180 1 206 . 1 1 47 47 LEU CA C 13 52.98 0.05 . 1 . . . . . 47 LEU CA . 27180 1 207 . 1 1 47 47 LEU CB C 13 45.18 0.05 . 1 . . . . . 47 LEU CB . 27180 1 208 . 1 1 47 47 LEU N N 15 117.35 0.04 . 1 . . . . . 47 LEU N . 27180 1 209 . 1 1 48 48 GLU H H 1 8.96 0.004 . 1 . . . . . 48 GLU H . 27180 1 210 . 1 1 48 48 GLU C C 13 175.97 0.01 . 1 . . . . . 48 GLU C . 27180 1 211 . 1 1 48 48 GLU CA C 13 53.99 0.05 . 1 . . . . . 48 GLU CA . 27180 1 212 . 1 1 48 48 GLU CB C 13 31.70 0.05 . 1 . . . . . 48 GLU CB . 27180 1 213 . 1 1 48 48 GLU N N 15 121.36 0.04 . 1 . . . . . 48 GLU N . 27180 1 214 . 1 1 49 49 ILE H H 1 8.40 0.004 . 1 . . . . . 49 ILE H . 27180 1 215 . 1 1 49 49 ILE C C 13 175.94 0.01 . 1 . . . . . 49 ILE C . 27180 1 216 . 1 1 49 49 ILE CA C 13 61.26 0.05 . 1 . . . . . 49 ILE CA . 27180 1 217 . 1 1 49 49 ILE CB C 13 34.63 0.05 . 1 . . . . . 49 ILE CB . 27180 1 218 . 1 1 49 49 ILE N N 15 125.81 0.04 . 1 . . . . . 49 ILE N . 27180 1 219 . 1 1 50 50 ILE H H 1 9.15 0.004 . 1 . . . . . 50 ILE H . 27180 1 220 . 1 1 50 50 ILE C C 13 175.95 0.01 . 1 . . . . . 50 ILE C . 27180 1 221 . 1 1 50 50 ILE CA C 13 62.35 0.05 . 1 . . . . . 50 ILE CA . 27180 1 222 . 1 1 50 50 ILE CB C 13 38.73 0.05 . 1 . . . . . 50 ILE CB . 27180 1 223 . 1 1 50 50 ILE N N 15 129.98 0.04 . 1 . . . . . 50 ILE N . 27180 1 224 . 1 1 51 51 GLU H H 1 7.80 0.004 . 1 . . . . . 51 GLU H . 27180 1 225 . 1 1 51 51 GLU C C 13 172.98 0.01 . 1 . . . . . 51 GLU C . 27180 1 226 . 1 1 51 51 GLU CA C 13 55.14 0.05 . 1 . . . . . 51 GLU CA . 27180 1 227 . 1 1 51 51 GLU CB C 13 32.28 0.05 . 1 . . . . . 51 GLU CB . 27180 1 228 . 1 1 51 51 GLU N N 15 115.31 0.04 . 1 . . . . . 51 GLU N . 27180 1 229 . 1 1 52 52 ILE H H 1 8.61 0.004 . 1 . . . . . 52 ILE H . 27180 1 230 . 1 1 52 52 ILE C C 13 175.41 0.01 . 1 . . . . . 52 ILE C . 27180 1 231 . 1 1 52 52 ILE CA C 13 60.66 0.05 . 1 . . . . . 52 ILE CA . 27180 1 232 . 1 1 52 52 ILE CB C 13 37.56 0.05 . 1 . . . . . 52 ILE CB . 27180 1 233 . 1 1 52 52 ILE N N 15 120.60 0.04 . 1 . . . . . 52 ILE N . 27180 1 234 . 1 1 53 53 GLU H H 1 8.87 0.004 . 1 . . . . . 53 GLU H . 27180 1 235 . 1 1 53 53 GLU C C 13 174.77 0.01 . 1 . . . . . 53 GLU C . 27180 1 236 . 1 1 53 53 GLU CA C 13 53.01 0.05 . 1 . . . . . 53 GLU CA . 27180 1 237 . 1 1 53 53 GLU CB C 13 31.70 0.05 . 1 . . . . . 53 GLU CB . 27180 1 238 . 1 1 53 53 GLU N N 15 128.22 0.04 . 1 . . . . . 53 GLU N . 27180 1 239 . 1 1 54 54 PRO C C 13 177.03 0.01 . 1 . . . . . 54 PRO C . 27180 1 240 . 1 1 54 54 PRO CA C 13 62.51 0.05 . 1 . . . . . 54 PRO CA . 27180 1 241 . 1 1 54 54 PRO CB C 13 31.10 0.05 . 1 . . . . . 54 PRO CB . 27180 1 242 . 1 1 55 55 GLY H H 1 7.33 0.004 . 1 . . . . . 55 GLY H . 27180 1 243 . 1 1 55 55 GLY C C 13 174.41 0.01 . 1 . . . . . 55 GLY C . 27180 1 244 . 1 1 55 55 GLY CA C 13 43.060 0.05 . 1 . . . . . 55 GLY CA . 27180 1 245 . 1 1 55 55 GLY N N 15 110.36 0.04 . 1 . . . . . 55 GLY N . 27180 1 246 . 1 1 56 56 ASP H H 1 7.57 0.004 . 1 . . . . . 56 ASP H . 27180 1 247 . 1 1 56 56 ASP C C 13 177.55 0.01 . 1 . . . . . 56 ASP C . 27180 1 248 . 1 1 56 56 ASP CA C 13 55.65 0.05 . 1 . . . . . 56 ASP CA . 27180 1 249 . 1 1 56 56 ASP CB C 13 40.49 0.05 . 1 . . . . . 56 ASP CB . 27180 1 250 . 1 1 56 56 ASP N N 15 116.13 0.04 . 1 . . . . . 56 ASP N . 27180 1 251 . 1 1 57 57 ILE H H 1 7.03 0.004 . 1 . . . . . 57 ILE H . 27180 1 252 . 1 1 57 57 ILE C C 13 175.25 0.01 . 1 . . . . . 57 ILE C . 27180 1 253 . 1 1 57 57 ILE CA C 13 61.76 0.05 . 1 . . . . . 57 ILE CA . 27180 1 254 . 1 1 57 57 ILE CB C 13 35.22 0.05 . 1 . . . . . 57 ILE CB . 27180 1 255 . 1 1 57 57 ILE N N 15 109.29 0.04 . 1 . . . . . 57 ILE N . 27180 1 256 . 1 1 58 58 ILE H H 1 7.14 0.004 . 1 . . . . . 58 ILE H . 27180 1 257 . 1 1 58 58 ILE C C 13 176.29 0.01 . 1 . . . . . 58 ILE C . 27180 1 258 . 1 1 58 58 ILE CA C 13 59.73 0.05 . 1 . . . . . 58 ILE CA . 27180 1 259 . 1 1 58 58 ILE CB C 13 35.22 0.05 . 1 . . . . . 58 ILE CB . 27180 1 260 . 1 1 58 58 ILE N N 15 122.81 0.04 . 1 . . . . . 58 ILE N . 27180 1 261 . 1 1 59 59 VAL H H 1 8.87 0.004 . 1 . . . . . 59 VAL H . 27180 1 262 . 1 1 59 59 VAL C C 13 176.08 0.01 . 1 . . . . . 59 VAL C . 27180 1 263 . 1 1 59 59 VAL CA C 13 61.44 0.05 . 1 . . . . . 59 VAL CA . 27180 1 264 . 1 1 59 59 VAL CB C 13 31.70 0.05 . 1 . . . . . 59 VAL CB . 27180 1 265 . 1 1 59 59 VAL N N 15 120.75 0.04 . 1 . . . . . 59 VAL N . 27180 1 266 . 1 1 60 60 ASP H H 1 6.71 0.004 . 1 . . . . . 60 ASP H . 27180 1 267 . 1 1 60 60 ASP C C 13 174.99 0.01 . 1 . . . . . 60 ASP C . 27180 1 268 . 1 1 60 60 ASP CA C 13 51.66 0.05 . 1 . . . . . 60 ASP CA . 27180 1 269 . 1 1 60 60 ASP CB C 13 42.25 0.05 . 1 . . . . . 60 ASP CB . 27180 1 270 . 1 1 60 60 ASP N N 15 124.38 0.04 . 1 . . . . . 60 ASP N . 27180 1 271 . 1 1 61 61 PRO C C 13 176.77 0.01 . 1 . . . . . 61 PRO C . 27180 1 272 . 1 1 61 61 PRO CA C 13 63.78 0.05 . 1 . . . . . 61 PRO CA . 27180 1 273 . 1 1 61 61 PRO CB C 13 32.28 0.05 . 1 . . . . . 61 PRO CB . 27180 1 274 . 1 1 62 62 ASN H H 1 8.83 0.004 . 1 . . . . . 62 ASN H . 27180 1 275 . 1 1 62 62 ASN C C 13 171.97 0.01 . 1 . . . . . 62 ASN C . 27180 1 276 . 1 1 62 62 ASN CA C 13 50.52 0.05 . 1 . . . . . 62 ASN CA . 27180 1 277 . 1 1 62 62 ASN CB C 13 39.32 0.05 . 1 . . . . . 62 ASN CB . 27180 1 278 . 1 1 62 62 ASN N N 15 118.00 0.04 . 1 . . . . . 62 ASN N . 27180 1 279 . 1 1 63 63 PRO C C 13 176.75 0.01 . 1 . . . . . 63 PRO C . 27180 1 280 . 1 1 63 63 PRO CA C 13 66.32 0.05 . 1 . . . . . 63 PRO CA . 27180 1 281 . 1 1 63 63 PRO CB C 13 31.70 0.05 . 1 . . . . . 63 PRO CB . 27180 1 282 . 1 1 64 64 ASP H H 1 8.36 0.004 . 1 . . . . . 64 ASP H . 27180 1 283 . 1 1 64 64 ASP C C 13 177.01 0.01 . 1 . . . . . 64 ASP C . 27180 1 284 . 1 1 64 64 ASP CA C 13 55.29 0.05 . 1 . . . . . 64 ASP CA . 27180 1 285 . 1 1 64 64 ASP CB C 13 39.90 0.05 . 1 . . . . . 64 ASP CB . 27180 1 286 . 1 1 64 64 ASP N N 15 113.8 0.04 . 1 . . . . . 64 ASP N . 27180 1 287 . 1 1 65 65 LYS H H 1 8.35 0.004 . 1 . . . . . 65 LYS H . 27180 1 288 . 1 1 65 65 LYS C C 13 178.09 0.01 . 1 . . . . . 65 LYS C . 27180 1 289 . 1 1 65 65 LYS CA C 13 57.12 0.05 . 1 . . . . . 65 LYS CA . 27180 1 290 . 1 1 65 65 LYS CB C 13 31.11 0.05 . 1 . . . . . 65 LYS CB . 27180 1 291 . 1 1 65 65 LYS N N 15 118.41 0.04 . 1 . . . . . 65 LYS N . 27180 1 292 . 1 1 66 66 SER H H 1 7.18 0.004 . 1 . . . . . 66 SER H . 27180 1 293 . 1 1 66 66 SER C C 13 171.81 0.01 . 1 . . . . . 66 SER C . 27180 1 294 . 1 1 66 66 SER CA C 13 60.56 0.05 . 1 . . . . . 66 SER CA . 27180 1 295 . 1 1 66 66 SER CB C 13 66.27 0.05 . 1 . . . . . 66 SER CB . 27180 1 296 . 1 1 66 66 SER N N 15 112.8 0.01 . 1 . . . . . 66 SER N . 27180 1 297 . 1 1 67 67 PHE H H 1 8.40 0.004 . 1 . . . . . 67 PHE H . 27180 1 298 . 1 1 67 67 PHE C C 13 172.09 0.01 . 1 . . . . . 67 PHE C . 27180 1 299 . 1 1 67 67 PHE CA C 13 56.89 0.05 . 1 . . . . . 67 PHE CA . 27180 1 300 . 1 1 67 67 PHE CB C 13 43.42 0.05 . 1 . . . . . 67 PHE CB . 27180 1 301 . 1 1 67 67 PHE N N 15 123.91 0.04 . 1 . . . . . 67 PHE N . 27180 1 302 . 1 1 68 68 ASP H H 1 8.70 0.004 . 1 . . . . . 68 ASP H . 27180 1 303 . 1 1 68 68 ASP C C 13 173.09 0.01 . 1 . . . . . 68 ASP C . 27180 1 304 . 1 1 68 68 ASP CA C 13 52.42 0.05 . 1 . . . . . 68 ASP CA . 27180 1 305 . 1 1 68 68 ASP CB C 13 44.59 0.05 . 1 . . . . . 68 ASP CB . 27180 1 306 . 1 1 68 68 ASP N N 15 127.07 0.04 . 1 . . . . . 68 ASP N . 27180 1 307 . 1 1 69 69 THR H H 1 7.82 0.004 . 1 . . . . . 69 THR H . 27180 1 308 . 1 1 69 69 THR C C 13 173.39 0.01 . 1 . . . . . 69 THR C . 27180 1 309 . 1 1 69 69 THR CA C 13 58.97 0.05 . 1 . . . . . 69 THR CA . 27180 1 310 . 1 1 69 69 THR CB C 13 74.47 0.05 . 1 . . . . . 69 THR CB . 27180 1 311 . 1 1 69 69 THR N N 15 108.33 0.04 . 1 . . . . . 69 THR N . 27180 1 312 . 1 1 70 70 ALA H H 1 8.39 0.004 . 1 . . . . . 70 ALA H . 27180 1 313 . 1 1 70 70 ALA C C 13 174.23 0.01 . 1 . . . . . 70 ALA C . 27180 1 314 . 1 1 70 70 ALA CA C 13 51.48 0.05 . 1 . . . . . 70 ALA CA . 27180 1 315 . 1 1 70 70 ALA CB C 13 22.32 0.05 . 1 . . . . . 70 ALA CB . 27180 1 316 . 1 1 70 70 ALA N N 15 122.00 0.04 . 1 . . . . . 70 ALA N . 27180 1 317 . 1 1 71 71 VAL H H 1 7.99 0.004 . 1 . . . . . 71 VAL H . 27180 1 318 . 1 1 71 71 VAL C C 13 175.27 0.01 . 1 . . . . . 71 VAL C . 27180 1 319 . 1 1 71 71 VAL CA C 13 61.26 0.05 . 1 . . . . . 71 VAL CA . 27180 1 320 . 1 1 71 71 VAL CB C 13 33.46 0.05 . 1 . . . . . 71 VAL CB . 27180 1 321 . 1 1 71 71 VAL N N 15 121.74 0.04 . 1 . . . . . 71 VAL N . 27180 1 322 . 1 1 72 72 TYR H H 1 8.77 0.004 . 1 . . . . . 72 TYR H . 27180 1 323 . 1 1 72 72 TYR C C 13 174.72 0.01 . 1 . . . . . 72 TYR C . 27180 1 324 . 1 1 72 72 TYR CA C 13 53.40 0.05 . 1 . . . . . 72 TYR CA . 27180 1 325 . 1 1 72 72 TYR CB C 13 39.32 0.05 . 1 . . . . . 72 TYR CB . 27180 1 326 . 1 1 72 72 TYR N N 15 125.53 0.04 . 1 . . . . . 72 TYR N . 27180 1 327 . 1 1 73 73 PRO C C 13 178.68 0.01 . 1 . . . . . 73 PRO C . 27180 1 328 . 1 1 73 73 PRO CA C 13 65.48 0.05 . 1 . . . . . 73 PRO CA . 27180 1 329 . 1 1 73 73 PRO CB C 13 32.28 0.05 . 1 . . . . . 73 PRO CB . 27180 1 330 . 1 1 74 74 ASP H H 1 8.87 0.004 . 1 . . . . . 74 ASP H . 27180 1 331 . 1 1 74 74 ASP C C 13 177.43 0.01 . 1 . . . . . 74 ASP C . 27180 1 332 . 1 1 74 74 ASP CA C 13 56.09 0.05 . 1 . . . . . 74 ASP CA . 27180 1 333 . 1 1 74 74 ASP CB C 13 39.32 0.05 . 1 . . . . . 74 ASP CB . 27180 1 334 . 1 1 74 74 ASP N N 15 113.78 0.04 . 1 . . . . . 74 ASP N . 27180 1 335 . 1 1 75 75 ARG H H 1 7.24 0.004 . 1 . . . . . 75 ARG H . 27180 1 336 . 1 1 75 75 ARG C C 13 174.19 0.01 . 1 . . . . . 75 ARG C . 27180 1 337 . 1 1 75 75 ARG CA C 13 55.89 0.05 . 1 . . . . . 75 ARG CA . 27180 1 338 . 1 1 75 75 ARG CB C 13 32.28 0.05 . 1 . . . . . 75 ARG CB . 27180 1 339 . 1 1 75 75 ARG N N 15 117.94 0.04 . 1 . . . . . 75 ARG N . 27180 1 340 . 1 1 76 76 LYS H H 1 7.99 0.004 . 1 . . . . . 76 LYS H . 27180 1 341 . 1 1 76 76 LYS C C 13 175.21 0.01 . 1 . . . . . 76 LYS C . 27180 1 342 . 1 1 76 76 LYS CA C 13 57.59 0.05 . 1 . . . . . 76 LYS CA . 27180 1 343 . 1 1 76 76 LYS CB C 13 28.18 0.05 . 1 . . . . . 76 LYS CB . 27180 1 344 . 1 1 76 76 LYS N N 15 115.82 0.04 . 1 . . . . . 76 LYS N . 27180 1 345 . 1 1 77 77 ILE H H 1 7.38 0.004 . 1 . . . . . 77 ILE H . 27180 1 346 . 1 1 77 77 ILE C C 13 173.87 0.01 . 1 . . . . . 77 ILE C . 27180 1 347 . 1 1 77 77 ILE CA C 13 59.82 0.05 . 1 . . . . . 77 ILE CA . 27180 1 348 . 1 1 77 77 ILE CB C 13 44.00 0.05 . 1 . . . . . 77 ILE CB . 27180 1 349 . 1 1 77 77 ILE N N 15 106.90 0.04 . 1 . . . . . 77 ILE N . 27180 1 350 . 1 1 78 78 ILE H H 1 9.32 0.004 . 1 . . . . . 78 ILE H . 27180 1 351 . 1 1 78 78 ILE C C 13 173.84 0.01 . 1 . . . . . 78 ILE C . 27180 1 352 . 1 1 78 78 ILE CA C 13 60.89 0.05 . 1 . . . . . 78 ILE CA . 27180 1 353 . 1 1 78 78 ILE CB C 13 41.70 0.05 . 1 . . . . . 78 ILE CB . 27180 1 354 . 1 1 78 78 ILE N N 15 120.99 0.04 . 1 . . . . . 78 ILE N . 27180 1 355 . 1 1 79 79 VAL H H 1 9.02 0.004 . 1 . . . . . 79 VAL H . 27180 1 356 . 1 1 79 79 VAL C C 13 174.72 0.01 . 1 . . . . . 79 VAL C . 27180 1 357 . 1 1 79 79 VAL CA C 13 61.35 0.05 . 1 . . . . . 79 VAL CA . 27180 1 358 . 1 1 79 79 VAL CB C 13 34.04 0.05 . 1 . . . . . 79 VAL CB . 27180 1 359 . 1 1 79 79 VAL N N 15 125.7 0.04 . 1 . . . . . 79 VAL N . 27180 1 360 . 1 1 80 80 PHE H H 1 9.01 0.004 . 1 . . . . . 80 PHE H . 27180 1 361 . 1 1 80 80 PHE C C 13 174.29 0.01 . 1 . . . . . 80 PHE C . 27180 1 362 . 1 1 80 80 PHE CA C 13 56.84 0.05 . 1 . . . . . 80 PHE CA . 27180 1 363 . 1 1 80 80 PHE CB C 13 41.07 0.05 . 1 . . . . . 80 PHE CB . 27180 1 364 . 1 1 80 80 PHE N N 15 124.01 0.04 . 1 . . . . . 80 PHE N . 27180 1 365 . 1 1 81 81 LEU H H 1 8.25 0.004 . 1 . . . . . 81 LEU H . 27180 1 366 . 1 1 81 81 LEU C C 13 174.26 0.01 . 1 . . . . . 81 LEU C . 27180 1 367 . 1 1 81 81 LEU CA C 13 54.70 0.05 . 1 . . . . . 81 LEU CA . 27180 1 368 . 1 1 81 81 LEU CB C 13 44.59 0.05 . 1 . . . . . 81 LEU CB . 27180 1 369 . 1 1 81 81 LEU N N 15 120.87 0.04 . 1 . . . . . 81 LEU N . 27180 1 370 . 1 1 82 82 PHE H H 1 9.32 0.004 . 1 . . . . . 82 PHE H . 27180 1 371 . 1 1 82 82 PHE C C 13 174.96 0.01 . 1 . . . . . 82 PHE C . 27180 1 372 . 1 1 82 82 PHE CA C 13 56.07 0.05 . 1 . . . . . 82 PHE CA . 27180 1 373 . 1 1 82 82 PHE CB C 13 43.42 0.05 . 1 . . . . . 82 PHE CB . 27180 1 374 . 1 1 82 82 PHE N N 15 123.51 0.04 . 1 . . . . . 82 PHE N . 27180 1 375 . 1 1 83 83 ALA H H 1 8.63 0.004 . 1 . . . . . 83 ALA H . 27180 1 376 . 1 1 83 83 ALA C C 13 175.80 0.01 . 1 . . . . . 83 ALA C . 27180 1 377 . 1 1 83 83 ALA CA C 13 51.60 0.05 . 1 . . . . . 83 ALA CA . 27180 1 378 . 1 1 83 83 ALA CB C 13 19.39 0.05 . 1 . . . . . 83 ALA CB . 27180 1 379 . 1 1 83 83 ALA N N 15 132.98 0.04 . 1 . . . . . 83 ALA N . 27180 1 380 . 1 1 84 84 GLU H H 1 8.21 0.004 . 1 . . . . . 84 GLU H . 27180 1 381 . 1 1 84 84 GLU C C 13 178.89 0.01 . 1 . . . . . 84 GLU C . 27180 1 382 . 1 1 84 84 GLU CA C 13 55.93 0.05 . 1 . . . . . 84 GLU CA . 27180 1 383 . 1 1 84 84 GLU CB C 13 28.77 0.05 . 1 . . . . . 84 GLU CB . 27180 1 384 . 1 1 84 84 GLU N N 15 126.38 0.04 . 1 . . . . . 84 GLU N . 27180 1 385 . 1 1 85 85 ASP H H 1 8.64 0.004 . 1 . . . . . 85 ASP H . 27180 1 386 . 1 1 85 85 ASP C C 13 176.82 0.01 . 1 . . . . . 85 ASP C . 27180 1 387 . 1 1 85 85 ASP CA C 13 56.38 0.05 . 1 . . . . . 85 ASP CA . 27180 1 388 . 1 1 85 85 ASP CB C 13 44.00 0.05 . 1 . . . . . 85 ASP CB . 27180 1 389 . 1 1 85 85 ASP N N 15 122.08 0.04 . 1 . . . . . 85 ASP N . 27180 1 390 . 1 1 86 86 SER H H 1 7.61 0.004 . 1 . . . . . 86 SER H . 27180 1 391 . 1 1 86 86 SER C C 13 176.60 0.01 . 1 . . . . . 86 SER C . 27180 1 392 . 1 1 86 86 SER CA C 13 61.33 0.05 . 1 . . . . . 86 SER CA . 27180 1 393 . 1 1 86 86 SER CB C 13 63.34 0.05 . 1 . . . . . 86 SER CB . 27180 1 394 . 1 1 86 86 SER N N 15 113.48 0.04 . 1 . . . . . 86 SER N . 27180 1 395 . 1 1 87 87 GLY H H 1 7.55 0.004 . 1 . . . . . 87 GLY H . 27180 1 396 . 1 1 87 87 GLY C C 13 174.42 0.01 . 1 . . . . . 87 GLY C . 27180 1 397 . 1 1 87 87 GLY CA C 13 45.89 0.05 . 1 . . . . . 87 GLY CA . 27180 1 398 . 1 1 87 87 GLY N N 15 110.56 0.04 . 1 . . . . . 87 GLY N . 27180 1 399 . 1 1 88 88 THR H H 1 8.53 0.004 . 1 . . . . . 88 THR H . 27180 1 400 . 1 1 88 88 THR C C 13 175.52 0.01 . 1 . . . . . 88 THR C . 27180 1 401 . 1 1 88 88 THR CA C 13 60.88 0.05 . 1 . . . . . 88 THR CA . 27180 1 402 . 1 1 88 88 THR CB C 13 70.96 0.05 . 1 . . . . . 88 THR CB . 27180 1 403 . 1 1 88 88 THR N N 15 110.16 0.04 . 1 . . . . . 88 THR N . 27180 1 404 . 1 1 89 89 GLY H H 1 8.70 0.004 . 1 . . . . . 89 GLY H . 27180 1 405 . 1 1 89 89 GLY C C 13 175.37 0.01 . 1 . . . . . 89 GLY C . 27180 1 406 . 1 1 89 89 GLY CA C 13 44.90 0.05 . 1 . . . . . 89 GLY CA . 27180 1 407 . 1 1 89 89 GLY N N 15 112.21 0.04 . 1 . . . . . 89 GLY N . 27180 1 408 . 1 1 90 90 ALA H H 1 7.71 0.004 . 1 . . . . . 90 ALA H . 27180 1 409 . 1 1 90 90 ALA C C 13 179.30 0.01 . 1 . . . . . 90 ALA C . 27180 1 410 . 1 1 90 90 ALA CA C 13 54.82 0.05 . 1 . . . . . 90 ALA CA . 27180 1 411 . 1 1 90 90 ALA CB C 13 17.64 0.05 . 1 . . . . . 90 ALA CB . 27180 1 412 . 1 1 90 90 ALA N N 15 124.18 0.04 . 1 . . . . . 90 ALA N . 27180 1 413 . 1 1 91 91 TYR H H 1 7.42 0.004 . 1 . . . . . 91 TYR H . 27180 1 414 . 1 1 91 91 TYR C C 13 175.67 0.01 . 1 . . . . . 91 TYR C . 27180 1 415 . 1 1 91 91 TYR CA C 13 52.37 0.05 . 1 . . . . . 91 TYR CA . 27180 1 416 . 1 1 91 91 TYR CB C 13 36.39 0.05 . 1 . . . . . 91 TYR CB . 27180 1 417 . 1 1 91 91 TYR N N 15 112.93 0.04 . 1 . . . . . 91 TYR N . 27180 1 418 . 1 1 92 92 ALA H H 1 7.17 0.004 . 1 . . . . . 92 ALA H . 27180 1 419 . 1 1 92 92 ALA C C 13 176.90 0.01 . 1 . . . . . 92 ALA C . 27180 1 420 . 1 1 92 92 ALA CA C 13 53.10 0.05 . 1 . . . . . 92 ALA CA . 27180 1 421 . 1 1 92 92 ALA CB C 13 18.81 0.05 . 1 . . . . . 92 ALA CB . 27180 1 422 . 1 1 92 92 ALA N N 15 121.36 0.04 . 1 . . . . . 92 ALA N . 27180 1 423 . 1 1 93 93 ILE H H 1 8.78 0.004 . 1 . . . . . 93 ILE H . 27180 1 424 . 1 1 93 93 ILE C C 13 177.00 0.01 . 1 . . . . . 93 ILE C . 27180 1 425 . 1 1 93 93 ILE CA C 13 62.38 0.05 . 1 . . . . . 93 ILE CA . 27180 1 426 . 1 1 93 93 ILE CB C 13 39.90 0.05 . 1 . . . . . 93 ILE CB . 27180 1 427 . 1 1 93 93 ILE N N 15 121.86 0.04 . 1 . . . . . 93 ILE N . 27180 1 428 . 1 1 94 94 THR H H 1 9.03 0.004 . 1 . . . . . 94 THR H . 27180 1 429 . 1 1 94 94 THR C C 13 173.47 0.01 . 1 . . . . . 94 THR C . 27180 1 430 . 1 1 94 94 THR CA C 13 61.26 0.05 . 1 . . . . . 94 THR CA . 27180 1 431 . 1 1 94 94 THR CB C 13 70.96 0.05 . 1 . . . . . 94 THR CB . 27180 1 432 . 1 1 94 94 THR N N 15 115.91 0.04 . 1 . . . . . 94 THR N . 27180 1 433 . 1 1 95 95 LYS H H 1 7.50 0.004 . 1 . . . . . 95 LYS H . 27180 1 434 . 1 1 95 95 LYS C C 13 172.44 0.01 . 1 . . . . . 95 LYS C . 27180 1 435 . 1 1 95 95 LYS CA C 13 54.28 0.05 . 1 . . . . . 95 LYS CA . 27180 1 436 . 1 1 95 95 LYS CB C 13 35.80 0.05 . 1 . . . . . 95 LYS CB . 27180 1 437 . 1 1 95 95 LYS N N 15 122.86 0.04 . 1 . . . . . 95 LYS N . 27180 1 438 . 1 1 96 96 ASP H H 1 7.71 0.004 . 1 . . . . . 96 ASP H . 27180 1 439 . 1 1 96 96 ASP C C 13 177.03 0.01 . 1 . . . . . 96 ASP C . 27180 1 440 . 1 1 96 96 ASP CA C 13 53.81 0.05 . 1 . . . . . 96 ASP CA . 27180 1 441 . 1 1 96 96 ASP CB C 13 41.07 0.05 . 1 . . . . . 96 ASP CB . 27180 1 442 . 1 1 96 96 ASP N N 15 117.81 0.04 . 1 . . . . . 96 ASP N . 27180 1 443 . 1 1 97 97 GLY H H 1 8.25 0.004 . 1 . . . . . 97 GLY H . 27180 1 444 . 1 1 97 97 GLY C C 13 171.75 0.01 . 1 . . . . . 97 GLY C . 27180 1 445 . 1 1 97 97 GLY CA C 13 45.47 0.05 . 1 . . . . . 97 GLY CA . 27180 1 446 . 1 1 97 97 GLY N N 15 107.11 0.04 . 1 . . . . . 97 GLY N . 27180 1 447 . 1 1 98 98 VAL H H 1 9.06 0.004 . 1 . . . . . 98 VAL H . 27180 1 448 . 1 1 98 98 VAL C C 13 174.31 0.01 . 1 . . . . . 98 VAL C . 27180 1 449 . 1 1 98 98 VAL CA C 13 64.23 0.05 . 1 . . . . . 98 VAL CA . 27180 1 450 . 1 1 98 98 VAL CB C 13 32.28 0.05 . 1 . . . . . 98 VAL CB . 27180 1 451 . 1 1 98 98 VAL N N 15 124.23 0.04 . 1 . . . . . 98 VAL N . 27180 1 452 . 1 1 99 99 PHE H H 1 8.94 0.004 . 1 . . . . . 99 PHE H . 27180 1 453 . 1 1 99 99 PHE C C 13 173.53 0.01 . 1 . . . . . 99 PHE C . 27180 1 454 . 1 1 99 99 PHE CA C 13 57.90 0.05 . 1 . . . . . 99 PHE CA . 27180 1 455 . 1 1 99 99 PHE CB C 13 40.49 0.05 . 1 . . . . . 99 PHE CB . 27180 1 456 . 1 1 99 99 PHE N N 15 129.32 0.04 . 1 . . . . . 99 PHE N . 27180 1 457 . 1 1 100 100 ALA H H 1 7.66 0.004 . 1 . . . . . 100 ALA H . 27180 1 458 . 1 1 100 100 ALA C C 13 174.86 0.01 . 1 . . . . . 100 ALA C . 27180 1 459 . 1 1 100 100 ALA CA C 13 50.34 0.05 . 1 . . . . . 100 ALA CA . 27180 1 460 . 1 1 100 100 ALA CB C 13 24.08 0.05 . 1 . . . . . 100 ALA CB . 27180 1 461 . 1 1 100 100 ALA N N 15 116.32 0.04 . 1 . . . . . 100 ALA N . 27180 1 462 . 1 1 101 101 THR H H 1 8.82 0.004 . 1 . . . . . 101 THR H . 27180 1 463 . 1 1 101 101 THR C C 13 173.63 0.01 . 1 . . . . . 101 THR C . 27180 1 464 . 1 1 101 101 THR CA C 13 62.27 0.05 . 1 . . . . . 101 THR CA . 27180 1 465 . 1 1 101 101 THR CB C 13 70.37 0.05 . 1 . . . . . 101 THR CB . 27180 1 466 . 1 1 101 101 THR N N 15 114.59 0.04 . 1 . . . . . 101 THR N . 27180 1 467 . 1 1 102 102 ILE H H 1 8.62 0.004 . 1 . . . . . 102 ILE H . 27180 1 468 . 1 1 102 102 ILE C C 13 173.77 0.01 . 1 . . . . . 102 ILE C . 27180 1 469 . 1 1 102 102 ILE CA C 13 62.04 0.05 . 1 . . . . . 102 ILE CA . 27180 1 470 . 1 1 102 102 ILE CB C 13 39.32 0.05 . 1 . . . . . 102 ILE CB . 27180 1 471 . 1 1 102 102 ILE N N 15 128.41 0.04 . 1 . . . . . 102 ILE N . 27180 1 472 . 1 1 103 103 VAL H H 1 9.03 0.004 . 1 . . . . . 103 VAL H . 27180 1 473 . 1 1 103 103 VAL C C 13 175.01 0.01 . 1 . . . . . 103 VAL C . 27180 1 474 . 1 1 103 103 VAL CA C 13 62.03 0.05 . 1 . . . . . 103 VAL CA . 27180 1 475 . 1 1 103 103 VAL CB C 13 31.11 0.05 . 1 . . . . . 103 VAL CB . 27180 1 476 . 1 1 103 103 VAL N N 15 130.58 0.04 . 1 . . . . . 103 VAL N . 27180 1 477 . 1 1 104 104 ALA H H 1 9.03 0.004 . 1 . . . . . 104 ALA H . 27180 1 478 . 1 1 104 104 ALA C C 13 174.05 0.01 . 1 . . . . . 104 ALA C . 27180 1 479 . 1 1 104 104 ALA CA C 13 49.92 0.05 . 1 . . . . . 104 ALA CA . 27180 1 480 . 1 1 104 104 ALA CB C 13 23.5 0.05 . 1 . . . . . 104 ALA CB . 27180 1 481 . 1 1 104 104 ALA N N 15 129.13 0.04 . 1 . . . . . 104 ALA N . 27180 1 482 . 1 1 105 105 LYS H H 1 9.10 0.004 . 1 . . . . . 105 LYS H . 27180 1 483 . 1 1 105 105 LYS C C 13 176.06 0.01 . 1 . . . . . 105 LYS C . 27180 1 484 . 1 1 105 105 LYS CA C 13 54.28 0.05 . 1 . . . . . 105 LYS CA . 27180 1 485 . 1 1 105 105 LYS CB C 13 35.22 0.05 . 1 . . . . . 105 LYS CB . 27180 1 486 . 1 1 105 105 LYS N N 15 121.44 0.04 . 1 . . . . . 105 LYS N . 27180 1 487 . 1 1 106 106 VAL H H 1 8.77 0.004 . 1 . . . . . 106 VAL H . 27180 1 488 . 1 1 106 106 VAL C C 13 177.35 0.01 . 1 . . . . . 106 VAL C . 27180 1 489 . 1 1 106 106 VAL CA C 13 61.44 0.05 . 1 . . . . . 106 VAL CA . 27180 1 490 . 1 1 106 106 VAL CB C 13 30.53 0.05 . 1 . . . . . 106 VAL CB . 27180 1 491 . 1 1 106 106 VAL N N 15 125.89 0.04 . 1 . . . . . 106 VAL N . 27180 1 492 . 1 1 107 107 LYS H H 1 9.00 0.004 . 1 . . . . . 107 LYS H . 27180 1 493 . 1 1 107 107 LYS C C 13 177.47 0.01 . 1 . . . . . 107 LYS C . 27180 1 494 . 1 1 107 107 LYS CA C 13 58.33 0.05 . 1 . . . . . 107 LYS CA . 27180 1 495 . 1 1 107 107 LYS CB C 13 32.28 0.05 . 1 . . . . . 107 LYS CB . 27180 1 496 . 1 1 107 107 LYS N N 15 130.84 0.04 . 1 . . . . . 107 LYS N . 27180 1 497 . 1 1 108 108 SER H H 1 8.47 0.004 . 1 . . . . . 108 SER H . 27180 1 498 . 1 1 108 108 SER C C 13 177.56 0.01 . 1 . . . . . 108 SER C . 27180 1 499 . 1 1 108 108 SER CA C 13 61.18 0.05 . 1 . . . . . 108 SER CA . 27180 1 500 . 1 1 108 108 SER CB C 13 63.34 0.05 . 1 . . . . . 108 SER CB . 27180 1 501 . 1 1 108 108 SER N N 15 115.81 0.04 . 1 . . . . . 108 SER N . 27180 1 502 . 1 1 109 109 GLY H H 1 8.43 0.004 . 1 . . . . . 109 GLY H . 27180 1 503 . 1 1 109 109 GLY C C 13 174.13 0.01 . 1 . . . . . 109 GLY C . 27180 1 504 . 1 1 109 109 GLY CA C 13 44.89 0.05 . 1 . . . . . 109 GLY CA . 27180 1 505 . 1 1 109 109 GLY N N 15 110.44 0.04 . 1 . . . . . 109 GLY N . 27180 1 506 . 1 1 110 110 ALA H H 1 7.43 0.004 . 1 . . . . . 110 ALA H . 27180 1 507 . 1 1 110 110 ALA C C 13 174.36 0.01 . 1 . . . . . 110 ALA C . 27180 1 508 . 1 1 110 110 ALA CA C 13 50.77 0.05 . 1 . . . . . 110 ALA CA . 27180 1 509 . 1 1 110 110 ALA CB C 13 19.39 0.05 . 1 . . . . . 110 ALA CB . 27180 1 510 . 1 1 110 110 ALA N N 15 123.77 0.04 . 1 . . . . . 110 ALA N . 27180 1 511 . 1 1 111 111 PRO C C 13 175.78 0.01 . 1 . . . . . 111 PRO C . 27180 1 512 . 1 1 111 111 PRO CA C 13 61.58 0.05 . 1 . . . . . 111 PRO CA . 27180 1 513 . 1 1 111 111 PRO CB C 13 32.28 0.05 . 1 . . . . . 111 PRO CB . 27180 1 514 . 1 1 112 112 ASN H H 1 8.18 0.05 . 1 . . . . . 112 ASN H . 27180 1 515 . 1 1 112 112 ASN C C 13 176.10 0.01 . 1 . . . . . 112 ASN C . 27180 1 516 . 1 1 112 112 ASN CA C 13 53.37 0.05 . 1 . . . . . 112 ASN CA . 27180 1 517 . 1 1 112 112 ASN CB C 13 38.73 0.05 . 1 . . . . . 112 ASN CB . 27180 1 518 . 1 1 112 112 ASN N N 15 117.26 0.04 . 1 . . . . . 112 ASN N . 27180 1 519 . 1 1 113 113 GLY H H 1 9.12 0.004 . 1 . . . . . 113 GLY H . 27180 1 520 . 1 1 113 113 GLY C C 13 175.06 0.01 . 1 . . . . . 113 GLY C . 27180 1 521 . 1 1 113 113 GLY CA C 13 43.62 0.05 . 1 . . . . . 113 GLY CA . 27180 1 522 . 1 1 113 113 GLY N N 15 109.68 0.04 . 1 . . . . . 113 GLY N . 27180 1 523 . 1 1 114 114 LEU H H 1 8.59 0.004 . 1 . . . . . 114 LEU H . 27180 1 524 . 1 1 114 114 LEU C C 13 175.79 0.01 . 1 . . . . . 114 LEU C . 27180 1 525 . 1 1 114 114 LEU CA C 13 55.99 0.05 . 1 . . . . . 114 LEU CA . 27180 1 526 . 1 1 114 114 LEU CB C 13 41.66 0.05 . 1 . . . . . 114 LEU CB . 27180 1 527 . 1 1 114 114 LEU N N 15 123.98 0.04 . 1 . . . . . 114 LEU N . 27180 1 528 . 1 1 115 115 SER H H 1 9.37 0.004 . 1 . . . . . 115 SER H . 27180 1 529 . 1 1 115 115 SER C C 13 175.87 0.01 . 1 . . . . . 115 SER C . 27180 1 530 . 1 1 115 115 SER CA C 13 56.34 0.05 . 1 . . . . . 115 SER CA . 27180 1 531 . 1 1 115 115 SER CB C 13 64.51 0.05 . 1 . . . . . 115 SER CB . 27180 1 532 . 1 1 115 115 SER N N 15 125.73 0.04 . 1 . . . . . 115 SER N . 27180 1 533 . 1 1 116 116 VAL H H 1 8.64 0.004 . 1 . . . . . 116 VAL H . 27180 1 534 . 1 1 116 116 VAL C C 13 177.09 0.01 . 1 . . . . . 116 VAL C . 27180 1 535 . 1 1 116 116 VAL CA C 13 63.8 0.05 . 1 . . . . . 116 VAL CA . 27180 1 536 . 1 1 116 116 VAL CB C 13 33.46 0.05 . 1 . . . . . 116 VAL CB . 27180 1 537 . 1 1 116 116 VAL N N 15 126.86 0.04 . 1 . . . . . 116 VAL N . 27180 1 538 . 1 1 117 117 ILE H H 1 8.41 0.004 . 1 . . . . . 117 ILE H . 27180 1 539 . 1 1 117 117 ILE C C 13 174.98 0.01 . 1 . . . . . 117 ILE C . 27180 1 540 . 1 1 117 117 ILE CA C 13 61.38 0.05 . 1 . . . . . 117 ILE CA . 27180 1 541 . 1 1 117 117 ILE CB C 13 39.90 0.05 . 1 . . . . . 117 ILE CB . 27180 1 542 . 1 1 117 117 ILE N N 15 132.04 0.04 . 1 . . . . . 117 ILE N . 27180 1 543 . 1 1 118 118 LYS H H 1 8.41 0.004 . 1 . . . . . 118 LYS H . 27180 1 544 . 1 1 118 118 LYS C C 13 175.18 0.01 . 1 . . . . . 118 LYS C . 27180 1 545 . 1 1 118 118 LYS CA C 13 54.70 0.05 . 1 . . . . . 118 LYS CA . 27180 1 546 . 1 1 118 118 LYS CB C 13 36.39 0.05 . 1 . . . . . 118 LYS CB . 27180 1 547 . 1 1 118 118 LYS N N 15 127.54 0.04 . 1 . . . . . 118 LYS N . 27180 1 548 . 1 1 119 119 PHE H H 1 9.10 0.004 . 1 . . . . . 119 PHE H . 27180 1 549 . 1 1 119 119 PHE C C 13 175.10 0.01 . 1 . . . . . 119 PHE C . 27180 1 550 . 1 1 119 119 PHE CA C 13 59.43 0.05 . 1 . . . . . 119 PHE CA . 27180 1 551 . 1 1 119 119 PHE CB C 13 38.73 0.05 . 1 . . . . . 119 PHE CB . 27180 1 552 . 1 1 119 119 PHE N N 15 129.83 0.04 . 1 . . . . . 119 PHE N . 27180 1 553 . 1 1 120 120 VAL H H 1 7.90 0.004 . 1 . . . . . 120 VAL H . 27180 1 554 . 1 1 120 120 VAL C C 13 174.37 0.01 . 1 . . . . . 120 VAL C . 27180 1 555 . 1 1 120 120 VAL CA C 13 63.74 0.05 . 1 . . . . . 120 VAL CA . 27180 1 556 . 1 1 120 120 VAL CB C 13 33.46 0.05 . 1 . . . . . 120 VAL CB . 27180 1 557 . 1 1 120 120 VAL N N 15 127.98 0.04 . 1 . . . . . 120 VAL N . 27180 1 558 . 1 1 121 121 GLU H H 1 6.52 0.004 . 1 . . . . . 121 GLU H . 27180 1 559 . 1 1 121 121 GLU C C 13 172.02 0.01 . 1 . . . . . 121 GLU C . 27180 1 560 . 1 1 121 121 GLU CA C 13 55.48 0.05 . 1 . . . . . 121 GLU CA . 27180 1 561 . 1 1 121 121 GLU CB C 13 31.70 0.05 . 1 . . . . . 121 GLU CB . 27180 1 562 . 1 1 121 121 GLU N N 15 112.67 0.04 . 1 . . . . . 121 GLU N . 27180 1 563 . 1 1 122 122 VAL H H 1 8.51 0.004 . 1 . . . . . 122 VAL H . 27180 1 564 . 1 1 122 122 VAL C C 13 173.60 0.01 . 1 . . . . . 122 VAL C . 27180 1 565 . 1 1 122 122 VAL CA C 13 58.43 0.05 . 1 . . . . . 122 VAL CA . 27180 1 566 . 1 1 122 122 VAL CB C 13 35.22 0.05 . 1 . . . . . 122 VAL CB . 27180 1 567 . 1 1 122 122 VAL N N 15 119.63 0.04 . 1 . . . . . 122 VAL N . 27180 1 568 . 1 1 123 123 GLY H H 1 8.86 0.004 . 1 . . . . . 123 GLY H . 27180 1 569 . 1 1 123 123 GLY C C 13 174.41 0.01 . 1 . . . . . 123 GLY C . 27180 1 570 . 1 1 123 123 GLY CA C 13 45.61 0.05 . 1 . . . . . 123 GLY CA . 27180 1 571 . 1 1 123 123 GLY N N 15 118.34 0.04 . 1 . . . . . 123 GLY N . 27180 1 572 . 1 1 124 124 GLY H H 1 8.99 0.004 . 1 . . . . . 124 GLY H . 27180 1 573 . 1 1 124 124 GLY C C 13 172.45 0.01 . 1 . . . . . 124 GLY C . 27180 1 574 . 1 1 124 124 GLY CA C 13 45.26 0.05 . 1 . . . . . 124 GLY CA . 27180 1 575 . 1 1 124 124 GLY N N 15 116.00 0.04 . 1 . . . . . 124 GLY N . 27180 1 576 . 1 1 125 125 PHE H H 1 9.82 0.004 . 1 . . . . . 125 PHE H . 27180 1 577 . 1 1 125 125 PHE C C 13 173.95 0.01 . 1 . . . . . 125 PHE C . 27180 1 578 . 1 1 125 125 PHE CA C 13 58.84 0.05 . 1 . . . . . 125 PHE CA . 27180 1 579 . 1 1 125 125 PHE CB C 13 39.9 0.05 . 1 . . . . . 125 PHE CB . 27180 1 580 . 1 1 125 125 PHE N N 15 127.35 0.04 . 1 . . . . . 125 PHE N . 27180 1 581 . 1 1 126 126 ALA H H 1 8.57 0.004 . 1 . . . . . 126 ALA H . 27180 1 582 . 1 1 126 126 ALA C C 13 177.82 0.01 . 1 . . . . . 126 ALA C . 27180 1 583 . 1 1 126 126 ALA CA C 13 51.44 0.05 . 1 . . . . . 126 ALA CA . 27180 1 584 . 1 1 126 126 ALA CB C 13 22.32 0.05 . 1 . . . . . 126 ALA CB . 27180 1 585 . 1 1 126 126 ALA N N 15 126.61 0.04 . 1 . . . . . 126 ALA N . 27180 1 586 . 1 1 127 127 ASN H H 1 8.01 0.004 . 1 . . . . . 127 ASN H . 27180 1 587 . 1 1 127 127 ASN C C 13 177.11 0.01 . 1 . . . . . 127 ASN C . 27180 1 588 . 1 1 127 127 ASN CA C 13 51.70 0.05 . 1 . . . . . 127 ASN CA . 27180 1 589 . 1 1 127 127 ASN CB C 13 39.90 0.05 . 1 . . . . . 127 ASN CB . 27180 1 590 . 1 1 127 127 ASN N N 15 117.68 0.04 . 1 . . . . . 127 ASN N . 27180 1 591 . 1 1 128 128 ASN H H 1 7.82 0.004 . 1 . . . . . 128 ASN H . 27180 1 592 . 1 1 128 128 ASN C C 13 176.05 0.01 . 1 . . . . . 128 ASN C . 27180 1 593 . 1 1 128 128 ASN CA C 13 55.59 0.05 . 1 . . . . . 128 ASN CA . 27180 1 594 . 1 1 128 128 ASN CB C 13 38.73 0.05 . 1 . . . . . 128 ASN CB . 27180 1 595 . 1 1 128 128 ASN N N 15 114.88 0.04 . 1 . . . . . 128 ASN N . 27180 1 596 . 1 1 129 129 ASP H H 1 7.45 0.004 . 1 . . . . . 129 ASP H . 27180 1 597 . 1 1 129 129 ASP C C 13 174.86 0.01 . 1 . . . . . 129 ASP C . 27180 1 598 . 1 1 129 129 ASP CA C 13 54.45 0.05 . 1 . . . . . 129 ASP CA . 27180 1 599 . 1 1 129 129 ASP CB C 13 41.07 0.05 . 1 . . . . . 129 ASP CB . 27180 1 600 . 1 1 129 129 ASP N N 15 118.06 0.04 . 1 . . . . . 129 ASP N . 27180 1 601 . 1 1 130 130 LEU H H 1 8.40 0.004 . 1 . . . . . 130 LEU H . 27180 1 602 . 1 1 130 130 LEU C C 13 176.09 0.01 . 1 . . . . . 130 LEU C . 27180 1 603 . 1 1 130 130 LEU CA C 13 56.07 0.05 . 1 . . . . . 130 LEU CA . 27180 1 604 . 1 1 130 130 LEU CB C 13 37.54 0.05 . 1 . . . . . 130 LEU CB . 27180 1 605 . 1 1 130 130 LEU N N 15 114.86 0.04 . 1 . . . . . 130 LEU N . 27180 1 606 . 1 1 131 131 VAL H H 1 7.67 0.004 . 1 . . . . . 131 VAL H . 27180 1 607 . 1 1 131 131 VAL C C 13 177.92 0.01 . 1 . . . . . 131 VAL C . 27180 1 608 . 1 1 131 131 VAL CA C 13 61.970 0.05 . 1 . . . . . 131 VAL CA . 27180 1 609 . 1 1 131 131 VAL CB C 13 32.28 0.05 . 1 . . . . . 131 VAL CB . 27180 1 610 . 1 1 131 131 VAL N N 15 120.25 0.04 . 1 . . . . . 131 VAL N . 27180 1 611 . 1 1 132 132 GLU H H 1 9.00 0.004 . 1 . . . . . 132 GLU H . 27180 1 612 . 1 1 132 132 GLU C C 13 176.68 0.01 . 1 . . . . . 132 GLU C . 27180 1 613 . 1 1 132 132 GLU CA C 13 57.33 0.05 . 1 . . . . . 132 GLU CA . 27180 1 614 . 1 1 132 132 GLU CB C 13 29.99 0.05 . 1 . . . . . 132 GLU CB . 27180 1 615 . 1 1 132 132 GLU N N 15 131.07 0.04 . 1 . . . . . 132 GLU N . 27180 1 616 . 1 1 133 133 GLN H H 1 9.18 0.004 . 1 . . . . . 133 GLN H . 27180 1 617 . 1 1 133 133 GLN C C 13 175.26 0.01 . 1 . . . . . 133 GLN C . 27180 1 618 . 1 1 133 133 GLN CA C 13 52.88 0.05 . 1 . . . . . 133 GLN CA . 27180 1 619 . 1 1 133 133 GLN CB C 13 30.53 0.05 . 1 . . . . . 133 GLN CB . 27180 1 620 . 1 1 133 133 GLN N N 15 122.47 0.04 . 1 . . . . . 133 GLN N . 27180 1 621 . 1 1 134 134 LYS H H 1 8.450 0.004 . 1 . . . . . 134 LYS H . 27180 1 622 . 1 1 134 134 LYS C C 13 176.02 0.01 . 1 . . . . . 134 LYS C . 27180 1 623 . 1 1 134 134 LYS CA C 13 56.53 0.05 . 1 . . . . . 134 LYS CA . 27180 1 624 . 1 1 134 134 LYS CB C 13 32.28 0.05 . 1 . . . . . 134 LYS CB . 27180 1 625 . 1 1 134 134 LYS N N 15 123.30 0.04 . 1 . . . . . 134 LYS N . 27180 1 626 . 1 1 135 135 THR H H 1 7.87 0.004 . 1 . . . . . 135 THR H . 27180 1 627 . 1 1 135 135 THR C C 13 174.64 0.01 . 1 . . . . . 135 THR C . 27180 1 628 . 1 1 135 135 THR CA C 13 58.72 0.05 . 1 . . . . . 135 THR CA . 27180 1 629 . 1 1 135 135 THR CB C 13 73.89 0.05 . 1 . . . . . 135 THR CB . 27180 1 630 . 1 1 135 135 THR N N 15 111.9 0.04 . 1 . . . . . 135 THR N . 27180 1 631 . 1 1 136 136 GLN H H 1 8.06 0.004 . 1 . . . . . 136 GLN H . 27180 1 632 . 1 1 136 136 GLN C C 13 172.54 0.01 . 1 . . . . . 136 GLN C . 27180 1 633 . 1 1 136 136 GLN CA C 13 55.27 0.05 . 1 . . . . . 136 GLN CA . 27180 1 634 . 1 1 136 136 GLN CB C 13 31.70 0.05 . 1 . . . . . 136 GLN CB . 27180 1 635 . 1 1 136 136 GLN N N 15 120.44 0.04 . 1 . . . . . 136 GLN N . 27180 1 636 . 1 1 137 137 PHE H H 1 8.11 0.004 . 1 . . . . . 137 PHE H . 27180 1 637 . 1 1 137 137 PHE C C 13 176.50 0.01 . 1 . . . . . 137 PHE C . 27180 1 638 . 1 1 137 137 PHE CA C 13 56.50 0.05 . 1 . . . . . 137 PHE CA . 27180 1 639 . 1 1 137 137 PHE CB C 13 40.49 0.05 . 1 . . . . . 137 PHE CB . 27180 1 640 . 1 1 137 137 PHE N N 15 123.07 0.04 . 1 . . . . . 137 PHE N . 27180 1 641 . 1 1 138 138 PHE H H 1 9.14 0.004 . 1 . . . . . 138 PHE H . 27180 1 642 . 1 1 138 138 PHE C C 13 176.20 0.01 . 1 . . . . . 138 PHE C . 27180 1 643 . 1 1 138 138 PHE CA C 13 56.70 0.05 . 1 . . . . . 138 PHE CA . 27180 1 644 . 1 1 138 138 PHE CB C 13 42.25 0.05 . 1 . . . . . 138 PHE CB . 27180 1 645 . 1 1 138 138 PHE N N 15 119.14 0.04 . 1 . . . . . 138 PHE N . 27180 1 646 . 1 1 139 139 ASP H H 1 9.05 0.004 . 1 . . . . . 139 ASP H . 27180 1 647 . 1 1 139 139 ASP C C 13 176.32 0.01 . 1 . . . . . 139 ASP C . 27180 1 648 . 1 1 139 139 ASP CA C 13 55.07 0.05 . 1 . . . . . 139 ASP CA . 27180 1 649 . 1 1 139 139 ASP CB C 13 42.83 0.05 . 1 . . . . . 139 ASP CB . 27180 1 650 . 1 1 139 139 ASP N N 15 125.06 0.04 . 1 . . . . . 139 ASP N . 27180 1 651 . 1 1 140 140 GLY H H 1 8.60 0.004 . 1 . . . . . 140 GLY H . 27180 1 652 . 1 1 140 140 GLY C C 13 175.57 0.01 . 1 . . . . . 140 GLY C . 27180 1 653 . 1 1 140 140 GLY CA C 13 45.62 0.05 . 1 . . . . . 140 GLY CA . 27180 1 654 . 1 1 140 140 GLY N N 15 108.54 0.04 . 1 . . . . . 140 GLY N . 27180 1 655 . 1 1 141 141 GLY H H 1 8.89 0.004 . 1 . . . . . 141 GLY H . 27180 1 656 . 1 1 141 141 GLY C C 13 170.34 0.01 . 1 . . . . . 141 GLY C . 27180 1 657 . 1 1 141 141 GLY CA C 13 46.23 0.05 . 1 . . . . . 141 GLY CA . 27180 1 658 . 1 1 141 141 GLY N N 15 112.31 0.04 . 1 . . . . . 141 GLY N . 27180 1 659 . 1 1 142 142 VAL H H 1 8.79 0.004 . 1 . . . . . 142 VAL H . 27180 1 660 . 1 1 142 142 VAL C C 13 174.45 0.01 . 1 . . . . . 142 VAL C . 27180 1 661 . 1 1 142 142 VAL CA C 13 59.68 0.05 . 1 . . . . . 142 VAL CA . 27180 1 662 . 1 1 142 142 VAL CB C 13 35.22 0.05 . 1 . . . . . 142 VAL CB . 27180 1 663 . 1 1 142 142 VAL N N 15 117.37 0.04 . 1 . . . . . 142 VAL N . 27180 1 664 . 1 1 143 143 ASN H H 1 9.53 0.004 . 1 . . . . . 143 ASN H . 27180 1 665 . 1 1 143 143 ASN C C 13 174.26 0.01 . 1 . . . . . 143 ASN C . 27180 1 666 . 1 1 143 143 ASN CA C 13 52.42 0.05 . 1 . . . . . 143 ASN CA . 27180 1 667 . 1 1 143 143 ASN CB C 13 38.14 0.05 . 1 . . . . . 143 ASN CB . 27180 1 668 . 1 1 143 143 ASN N N 15 127.81 0.04 . 1 . . . . . 143 ASN N . 27180 1 669 . 1 1 144 144 VAL H H 1 8.31 0.004 . 1 . . . . . 144 VAL H . 27180 1 670 . 1 1 144 144 VAL C C 13 176.57 0.01 . 1 . . . . . 144 VAL C . 27180 1 671 . 1 1 144 144 VAL CA C 13 62.49 0.05 . 1 . . . . . 144 VAL CA . 27180 1 672 . 1 1 144 144 VAL CB C 13 31.70 0.05 . 1 . . . . . 144 VAL CB . 27180 1 673 . 1 1 144 144 VAL N N 15 130.35 0.04 . 1 . . . . . 144 VAL N . 27180 1 674 . 1 1 145 145 GLY H H 1 8.76 0.004 . 1 . . . . . 145 GLY H . 27180 1 675 . 1 1 145 145 GLY C C 13 178.16 0.01 . 1 . . . . . 145 GLY C . 27180 1 676 . 1 1 145 145 GLY CA C 13 46.37 0.05 . 1 . . . . . 145 GLY CA . 27180 1 677 . 1 1 145 145 GLY N N 15 123.56 0.04 . 1 . . . . . 145 GLY N . 27180 1 678 . 1 1 146 146 GLY H H 1 8.46 0.005 . 1 . . . . . 146 GLY H . 27180 1 679 . 1 1 146 146 GLY HA2 H 1 3.95 0.005 . 2 . . . . . 146 GLY HA2 . 27180 1 680 . 1 1 146 146 GLY HA3 H 1 3.95 0.005 . 2 . . . . . 146 GLY HA3 . 27180 1 681 . 1 1 146 146 GLY CA C 13 45.1 0.05 . 1 . . . . . 146 GLY CA . 27180 1 682 . 1 1 147 147 ASP H H 1 8.58 0.005 . 1 . . . . . 147 ASP H . 27180 1 683 . 1 1 147 147 ASP HA H 1 4.74 0.005 . 1 . . . . . 147 ASP HA . 27180 1 684 . 1 1 147 147 ASP CA C 13 54.3 0.05 . 1 . . . . . 147 ASP CA . 27180 1 685 . 1 1 147 147 ASP CB C 13 39.2 0.10 . 1 . . . . . 147 ASP CB . 27180 1 686 . 1 1 147 147 ASP N N 15 120.1 0.1 . 1 . . . . . 147 ASP N . 27180 1 687 . 1 1 148 148 THR H H 1 8.38 0.005 . 1 . . . . . 148 THR H . 27180 1 688 . 1 1 148 148 THR HA H 1 4.44 0.005 . 1 . . . . . 148 THR HA . 27180 1 689 . 1 1 148 148 THR CA C 13 61.5 0.050 . 1 . . . . . 148 THR CA . 27180 1 690 . 1 1 148 148 THR CB C 13 69.55 0.15 . 5 . . . . . 148 THR CB . 27180 1 691 . 1 1 148 148 THR CG2 C 13 21.30 0.3 . 5 . . . . . 148 THR CG . 27180 1 692 . 1 1 148 148 THR N N 15 114.5 0.1 . 1 . . . . . 148 THR N . 27180 1 693 . 1 1 149 149 THR H H 1 8.36 0.005 . 1 . . . . . 149 THR H . 27180 1 694 . 1 1 149 149 THR HA H 1 4.34 0.005 . 1 . . . . . 149 THR HA . 27180 1 695 . 1 1 149 149 THR CA C 13 61.8 0.05 . 1 . . . . . 149 THR CA . 27180 1 696 . 1 1 149 149 THR CB C 13 69.7 0.05 . 1 . . . . . 149 THR CB . 27180 1 697 . 1 1 149 149 THR CG2 C 13 21.4 0.05 . 1 . . . . . 149 THR CG . 27180 1 698 . 1 1 149 149 THR N N 15 116.9 0.1 . 1 . . . . . 149 THR N . 27180 1 699 . 1 1 150 150 GLU H H 1 8.50 0.005 . 1 . . . . . 150 GLU H . 27180 1 700 . 1 1 150 150 GLU HA H 1 4.64 0.005 . 1 . . . . . 150 GLU HA . 27180 1 701 . 1 1 150 150 GLU CA C 13 53.5 0.05 . 1 . . . . . 150 GLU CA . 27180 1 702 . 1 1 150 150 GLU CB C 13 28.4 0.05 . 1 . . . . . 150 GLU CB . 27180 1 703 . 1 1 150 150 GLU CG C 13 34.5 0.05 . 1 . . . . . 150 GLU CG . 27180 1 704 . 1 1 150 150 GLU N N 15 125.3 0.1 . 1 . . . . . 150 GLU N . 27180 1 705 . 1 1 151 151 PRO HA H 1 4.41 0.005 . 1 . . . . . 151 PRO HA . 27180 1 706 . 1 1 151 151 PRO CA C 13 62.9 0.05 . 1 . . . . . 151 PRO CA . 27180 1 707 . 1 1 151 151 PRO CG C 13 27.4 0.05 . 1 . . . . . 151 PRO CG . 27180 1 708 . 1 1 151 151 PRO CD C 13 50.6 0.05 . 1 . . . . . 151 PRO CD . 27180 1 709 . 1 1 152 152 ALA H H 1 8.62 0.005 . 1 . . . . . 152 ALA H . 27180 1 710 . 1 1 152 152 ALA HA H 1 4.33 0.005 . 1 . . . . . 152 ALA HA . 27180 1 711 . 1 1 152 152 ALA CA C 13 52.2 0.05 . 1 . . . . . 152 ALA CA . 27180 1 712 . 1 1 152 152 ALA CB C 13 19.1 0.05 . 1 . . . . . 152 ALA CB . 27180 1 713 . 1 1 152 152 ALA N N 15 124.8 0.1 . 1 . . . . . 152 ALA N . 27180 1 714 . 1 1 153 153 THR H H 1 8.41 0.005 . 1 . . . . . 153 THR H . 27180 1 715 . 1 1 153 153 THR HA H 1 4.59 0.005 . 1 . . . . . 153 THR HA . 27180 1 716 . 1 1 153 153 THR CA C 13 59.2 0.2 . 1 . . . . . 153 THR CA . 27180 1 717 . 1 1 153 153 THR CB C 13 69.6 0.2 . 5 . . . . . 153 THR CB . 27180 1 718 . 1 1 153 153 THR CG2 C 13 21.4 0.2 . 5 . . . . . 153 THR CG . 27180 1 719 . 1 1 153 153 THR N N 15 115.8 0.1 . 1 . . . . . 153 THR N . 27180 1 720 . 1 1 154 154 PRO HA H 1 4.50 0.005 . 1 . . . . . 154 PRO HA . 27180 1 721 . 1 1 154 154 PRO CA C 13 63.0 0.05 . 1 . . . . . 154 PRO CA . 27180 1 722 . 1 1 154 154 PRO CB C 13 32.2 0.05 . 1 . . . . . 154 PRO CB . 27180 1 723 . 1 1 154 154 PRO CG C 13 27.4 0.05 . 1 . . . . . 154 PRO CG . 27180 1 724 . 1 1 155 155 THR H H 1 8.59 0.005 . 1 . . . . . 155 THR HN . 27180 1 725 . 1 1 155 155 THR HA H 1 4.40 0.08 . 5 . . . . . 155 THR HA . 27180 1 726 . 1 1 155 155 THR CB C 13 69.6 0.2 . 5 . . . . . 155 THR CB . 27180 1 727 . 1 1 155 155 THR CG2 C 13 21.4 0.2 . 5 . . . . . 155 THR CG . 27180 1 728 . 1 1 155 155 THR N N 15 115.6 0.1 . 1 . . . . . 155 THR N . 27180 1 729 . 1 1 156 156 THR H H 1 8.38 0.005 . 1 . . . . . 156 THR HN . 27180 1 730 . 1 1 156 156 THR HA H 1 4.60 0.02 . 5 . . . . . 156 THR HA . 27180 1 731 . 1 1 156 156 THR CA C 13 59.9 0.2 . 5 . . . . . 156 THR CA . 27180 1 732 . 1 1 156 156 THR CB C 13 69.6 0.2 . 5 . . . . . 156 THR CB . 27180 1 733 . 1 1 156 156 THR CG2 C 13 21.4 0.2 . 5 . . . . . 156 THR CG . 27180 1 734 . 1 1 156 156 THR N N 15 120.1 0.1 . 1 . . . . . 156 THR N . 27180 1 735 . 1 1 157 157 PRO HA H 1 4.45 0.005 . 1 . . . . . 157 PRO HA . 27180 1 736 . 1 1 157 157 PRO C C 13 32.2 0.05 . 1 . . . . . 157 PRO C . 27180 1 737 . 1 1 157 157 PRO CA C 13 63.0 0.05 . 1 . . . . . 157 PRO CA . 27180 1 738 . 1 1 157 157 PRO CG C 13 27.4 0.05 . 1 . . . . . 157 PRO CG . 27180 1 739 . 1 1 157 157 PRO CD C 13 51.2 0.05 . 1 . . . . . 157 PRO CD . 27180 1 740 . 1 1 158 158 VAL H H 1 8.55 0.005 . 1 . . . . . 158 VAL H . 27180 1 741 . 1 1 158 158 VAL HA H 1 4.15 0.005 . 1 . . . . . 158 VAL HA . 27180 1 742 . 1 1 158 158 VAL CA C 13 62.3 0.05 . 1 . . . . . 158 VAL CA . 27180 1 743 . 1 1 158 158 VAL CB C 13 32.7 0.05 . 1 . . . . . 158 VAL CB . 27180 1 744 . 1 1 158 158 VAL CG1 C 13 20.6 0.05 . 2 . . . . . 158 VAL CG1 . 27180 1 745 . 1 1 158 158 VAL CG2 C 13 21.1 0.05 . 2 . . . . . 158 VAL CG2 . 27180 1 746 . 1 1 158 158 VAL N N 15 121.4 0.1 . 1 . . . . . 158 VAL N . 27180 1 747 . 1 1 159 159 THR H H 1 8.49 0.005 . 1 . . . . . 159 THR H . 27180 1 748 . 1 1 159 159 THR HA H 1 4.42 0.005 . 1 . . . . . 159 THR HA . 27180 1 749 . 1 1 159 159 THR CA C 13 61.7 0.05 . 1 . . . . . 159 THR CA . 27180 1 750 . 1 1 159 159 THR CB C 13 69.6 0.05 . 1 . . . . . 159 THR CB . 27180 1 751 . 1 1 159 159 THR CG2 C 13 21.3 0.05 . 1 . . . . . 159 THR CG . 27180 1 752 . 1 1 159 159 THR N N 15 119.2 0.1 . 1 . . . . . 159 THR N . 27180 1 753 . 1 1 160 160 THR H H 1 8.45 0.005 . 1 . . . . . 160 THR H . 27180 1 754 . 1 1 160 160 THR HA H 1 4.60 0.005 . 1 . . . . . 160 THR HA . 27180 1 755 . 1 1 160 160 THR CA C 13 59.9 0.2 . 1 . . . . . 160 THR CA . 27180 1 756 . 1 1 160 160 THR CB C 13 69.6 0.2 . 5 . . . . . 160 THR CB . 27180 1 757 . 1 1 160 160 THR CG2 C 13 21.3 0.2 . 5 . . . . . 160 THR CG . 27180 1 758 . 1 1 160 160 THR N N 15 114.5 0.1 . 1 . . . . . 160 THR N . 27180 1 759 . 1 1 161 161 PRO HA H 1 4.50 0.01 . 5 . . . . . 161 PRO HA . 27180 1 760 . 1 1 161 161 PRO CA C 13 63.2 0.1 . 5 . . . . . 161 PRO CA . 27180 1 761 . 1 1 161 161 PRO CB C 13 32.2 0.1 . 5 . . . . . 161 PRO CB . 27180 1 762 . 1 1 161 161 PRO CG C 13 27.4 0.1 . 5 . . . . . 161 PRO CG . 27180 1 763 . 1 1 162 162 THR H H 1 8.54 0.005 . 1 . . . . . 162 THR HN . 27180 1 764 . 1 1 162 162 THR HA H 1 4.40 0.08 . 5 . . . . . 162 THR HA . 27180 1 765 . 1 1 162 162 THR HG21 H 1 1.22 0.05 . 5 . . . . . 162 THR HG1 . 27180 1 766 . 1 1 162 162 THR HG22 H 1 1.22 0.05 . 5 . . . . . 162 THR HG1 . 27180 1 767 . 1 1 162 162 THR HG23 H 1 1.22 0.05 . 5 . . . . . 162 THR HG1 . 27180 1 768 . 1 1 162 162 THR CA C 13 61.7 0.25 . 5 . . . . . 162 THR CA . 27180 1 769 . 1 1 162 162 THR CB C 13 69.6 0.2 . 5 . . . . . 162 THR CB . 27180 1 770 . 1 1 162 162 THR CG2 C 13 21.3 0.3 . 5 . . . . . 162 THR CG . 27180 1 771 . 1 1 162 162 THR N N 15 115.4 0.1 . 1 . . . . . 162 THR N . 27180 1 772 . 1 1 163 163 THR H H 1 8.41 0.005 . 1 . . . . . 163 THR HN . 27180 1 773 . 1 1 163 163 THR HA H 1 4.40 0.08 . 5 . . . . . 163 THR HA . 27180 1 774 . 1 1 163 163 THR HG21 H 1 1.22 0.05 . 5 . . . . . 163 THR HG1 . 27180 1 775 . 1 1 163 163 THR HG22 H 1 1.22 0.05 . 5 . . . . . 163 THR HG1 . 27180 1 776 . 1 1 163 163 THR HG23 H 1 1.22 0.05 . 5 . . . . . 163 THR HG1 . 27180 1 777 . 1 1 163 163 THR CA C 13 61.7 0.25 . 5 . . . . . 163 THR CA . 27180 1 778 . 1 1 163 163 THR CB C 13 69.6 0.2 . 5 . . . . . 163 THR CB . 27180 1 779 . 1 1 163 163 THR CG2 C 13 21.3 0.3 . 5 . . . . . 163 THR CG . 27180 1 780 . 1 1 163 163 THR N N 15 116.8 0.1 . 1 . . . . . 163 THR N . 27180 1 781 . 1 1 164 164 THR H H 1 8.58 0.005 . 1 . . . . . 164 THR H . 27180 1 782 . 1 1 164 164 THR HA H 1 4.41 0.005 . 1 . . . . . 164 THR HA . 27180 1 783 . 1 1 164 164 THR CA C 13 61.7 0.05 . 1 . . . . . 164 THR CA . 27180 1 784 . 1 1 164 164 THR CB C 13 69.6 0.05 . 1 . . . . . 164 THR CB . 27180 1 785 . 1 1 164 164 THR CG2 C 13 21.3 0.05 . 1 . . . . . 164 THR CG . 27180 1 786 . 1 1 165 165 ASP H H 1 8.50 0.005 . 1 . . . . . 165 ASP H . 27180 1 787 . 1 1 165 165 ASP HA H 1 4.63 0.005 . 1 . . . . . 165 ASP HA . 27180 1 788 . 1 1 165 165 ASP CA C 13 53.5 0.1 . 1 . . . . . 165 ASP CA . 27180 1 789 . 1 1 165 165 ASP CB C 13 39.3 0.1 . 5 . . . . . 165 ASP CB . 27180 1 790 . 1 1 165 165 ASP N N 15 122.7 0.1 . 1 . . . . . 165 ASP N . 27180 1 791 . 1 1 166 166 ASP H H 1 8.47 0.005 . 1 . . . . . 166 ASP H . 27180 1 792 . 1 1 166 166 ASP HA H 1 4.61 0.005 . 1 . . . . . 166 ASP HA . 27180 1 793 . 1 1 166 166 ASP CA C 13 53.5 0.1 . 1 . . . . . 166 ASP CA . 27180 1 794 . 1 1 166 166 ASP CB C 13 39.3 0.1 . 1 . . . . . 166 ASP CB . 27180 1 795 . 1 1 166 166 ASP N N 15 120.1 0.1 . 1 . . . . . 166 ASP N . 27180 1 796 . 1 1 167 167 LEU H H 1 8.40 0.005 . 1 . . . . . 167 LEU H . 27180 1 797 . 1 1 167 167 LEU HA H 1 4.29 0.005 . 1 . . . . . 167 LEU HA . 27180 1 798 . 1 1 167 167 LEU CA C 13 55.6 0.05 . 1 . . . . . 167 LEU CA . 27180 1 799 . 1 1 167 167 LEU CB C 13 41.8 0.05 . 1 . . . . . 167 LEU CB . 27180 1 800 . 1 1 167 167 LEU CG C 13 26.9 0.05 . 1 . . . . . 167 LEU CG . 27180 1 801 . 1 1 167 167 LEU CD1 C 13 24.8 0.05 . 2 . . . . . 167 LEU CD1 . 27180 1 802 . 1 1 167 167 LEU CD2 C 13 23.1 0.05 . 2 . . . . . 167 LEU CD2 . 27180 1 803 . 1 1 167 167 LEU N N 15 122.5 0.1 . 1 . . . . . 167 LEU N . 27180 1 804 . 1 1 168 168 ASP H H 1 8.40 0.005 . 1 . . . . . 168 ASP H . 27180 1 805 . 1 1 168 168 ASP HA H 1 4.60 0.005 . 1 . . . . . 168 ASP HA . 27180 1 806 . 1 1 168 168 ASP CA C 13 53.5 0.05 . 1 . . . . . 168 ASP CA . 27180 1 807 . 1 1 168 168 ASP CB C 13 38.8 0.05 . 1 . . . . . 168 ASP CB . 27180 1 808 . 1 1 168 168 ASP N N 15 120.6 0.1 . 1 . . . . . 168 ASP N . 27180 1 809 . 1 1 169 169 ALA H H 1 8.23 0.005 . 1 . . . . . 169 ALA H . 27180 1 810 . 1 1 169 169 ALA HA H 1 4.24 0.005 . 1 . . . . . 169 ALA HA . 27180 1 811 . 1 1 169 169 ALA HB1 H 1 1.41 0.005 . 1 . . . . . 169 ALA HB . 27180 1 812 . 1 1 169 169 ALA HB2 H 1 1.41 0.005 . 1 . . . . . 169 ALA HB . 27180 1 813 . 1 1 169 169 ALA HB3 H 1 1.41 0.005 . 1 . . . . . 169 ALA HB . 27180 1 814 . 1 1 169 169 ALA CA C 13 52.4 0.05 . 1 . . . . . 169 ALA CA . 27180 1 815 . 1 1 169 169 ALA CB C 13 18.3 0.05 . 1 . . . . . 169 ALA CB . 27180 1 816 . 1 1 169 169 ALA N N 15 125.5 0.1 . 1 . . . . . 169 ALA N . 27180 1 stop_ save_