data_26705 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26705 _Entry.Title ; Backbone chemical shifts of the oligomerization inhibited mutant of the CASKIN2 SAM domain tandem ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-09 _Entry.Accession_date 2015-11-09 _Entry.Last_release_date 2016-06-29 _Entry.Original_release_date 2016-06-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Logan Donaldson . . . . 26705 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26705 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 360 26705 '15N chemical shifts' 114 26705 '1H chemical shifts' 114 26705 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 2 . . 2016-12-09 2015-11-09 update BMRB 'update entry citation' 26705 1 . . 2016-06-29 2015-11-09 original author 'original release' 26705 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 4IS7 'this is the wild type X-ray structure' 26705 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26705 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27549312 _Citation.Full_citation . _Citation.Title ; A new mode of SAM domain mediated oligomerization observed in the CASKIN2 neuronal scaffolding protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Commun. Signal' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 17 _Citation.Page_last 17 _Citation.Year 2016 _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 Ekaterina Smirnova . . . . 26705 1 2 Jamie Kwan . J. . . 26705 1 3 Ryan Siu . . . . 26705 1 4 Xin Gao . . . . 26705 1 5 Georg Zoid . . . . 26705 1 6 Borries Demeler . . . . 26705 1 7 Vivian Saridakis . . . . 26705 1 8 Logan Donaldson . W. . . 26705 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CASKIN2 26705 1 'SAM domain' 26705 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26705 _Assembly.ID 1 _Assembly.Name 'SAMSAM monomer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SAMSAM monomer' 1 $CASKIN2 A . yes native no no . . . 26705 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CASKIN2 _Entity.Sf_category entity _Entity.Sf_framecode CASKIN2 _Entity.Entry_ID 26705 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CASKIN2 _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 ; gsshhhhhhssglvprgsME QLLEGKDAQAIHNWLSEFQL EGYTAHFLQAGYDVPTISRM TPEDLTAIGVTKPDHREKIA SEIAQLSIAEWLPSYIPTDL LEWLCALGLPQYHKQLVSSG YDSMGLVADLTWEELQEIGV NKLGHQKKLMLGVKRLAELR RGLLQGEALSE ; _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 171 _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 -26 GLY . 26705 1 2 -25 SER . 26705 1 3 -24 SER . 26705 1 4 -23 HIS . 26705 1 5 -22 HIS . 26705 1 6 -21 HIS . 26705 1 7 -20 HIS . 26705 1 8 -19 HIS . 26705 1 9 -18 HIS . 26705 1 10 -17 SER . 26705 1 11 -16 SER . 26705 1 12 -15 GLY . 26705 1 13 -14 LEU . 26705 1 14 -13 VAL . 26705 1 15 -12 PRO . 26705 1 16 -11 ARG . 26705 1 17 -10 GLY . 26705 1 18 -9 SER . 26705 1 19 -8 MET . 26705 1 20 -7 GLU . 26705 1 21 -6 GLN . 26705 1 22 -5 LEU . 26705 1 23 -4 LEU . 26705 1 24 -3 GLU . 26705 1 25 -2 GLY . 26705 1 26 -1 LYS . 26705 1 27 0 ASP . 26705 1 28 1 ALA . 26705 1 29 2 GLN . 26705 1 30 3 ALA . 26705 1 31 4 ILE . 26705 1 32 5 HIS . 26705 1 33 6 ASN . 26705 1 34 7 TRP . 26705 1 35 8 LEU . 26705 1 36 9 SER . 26705 1 37 10 GLU . 26705 1 38 11 PHE . 26705 1 39 12 GLN . 26705 1 40 13 LEU . 26705 1 41 14 GLU . 26705 1 42 15 GLY . 26705 1 43 16 TYR . 26705 1 44 17 THR . 26705 1 45 18 ALA . 26705 1 46 19 HIS . 26705 1 47 20 PHE . 26705 1 48 21 LEU . 26705 1 49 22 GLN . 26705 1 50 23 ALA . 26705 1 51 24 GLY . 26705 1 52 25 TYR . 26705 1 53 26 ASP . 26705 1 54 27 VAL . 26705 1 55 28 PRO . 26705 1 56 29 THR . 26705 1 57 30 ILE . 26705 1 58 31 SER . 26705 1 59 32 ARG . 26705 1 60 33 MET . 26705 1 61 34 THR . 26705 1 62 35 PRO . 26705 1 63 36 GLU . 26705 1 64 37 ASP . 26705 1 65 38 LEU . 26705 1 66 39 THR . 26705 1 67 40 ALA . 26705 1 68 41 ILE . 26705 1 69 42 GLY . 26705 1 70 43 VAL . 26705 1 71 44 THR . 26705 1 72 45 LYS . 26705 1 73 46 PRO . 26705 1 74 47 ASP . 26705 1 75 48 HIS . 26705 1 76 49 ARG . 26705 1 77 50 GLU . 26705 1 78 51 LYS . 26705 1 79 52 ILE . 26705 1 80 53 ALA . 26705 1 81 54 SER . 26705 1 82 55 GLU . 26705 1 83 56 ILE . 26705 1 84 57 ALA . 26705 1 85 58 GLN . 26705 1 86 59 LEU . 26705 1 87 60 SER . 26705 1 88 61 ILE . 26705 1 89 62 ALA . 26705 1 90 63 GLU . 26705 1 91 64 TRP . 26705 1 92 65 LEU . 26705 1 93 66 PRO . 26705 1 94 67 SER . 26705 1 95 68 TYR . 26705 1 96 69 ILE . 26705 1 97 70 PRO . 26705 1 98 71 THR . 26705 1 99 72 ASP . 26705 1 100 73 LEU . 26705 1 101 74 LEU . 26705 1 102 75 GLU . 26705 1 103 76 TRP . 26705 1 104 77 LEU . 26705 1 105 78 CYS . 26705 1 106 79 ALA . 26705 1 107 80 LEU . 26705 1 108 81 GLY . 26705 1 109 82 LEU . 26705 1 110 83 PRO . 26705 1 111 84 GLN . 26705 1 112 85 TYR . 26705 1 113 86 HIS . 26705 1 114 87 LYS . 26705 1 115 88 GLN . 26705 1 116 89 LEU . 26705 1 117 90 VAL . 26705 1 118 91 SER . 26705 1 119 92 SER . 26705 1 120 93 GLY . 26705 1 121 94 TYR . 26705 1 122 95 ASP . 26705 1 123 96 SER . 26705 1 124 97 MET . 26705 1 125 98 GLY . 26705 1 126 99 LEU . 26705 1 127 100 VAL . 26705 1 128 101 ALA . 26705 1 129 102 ASP . 26705 1 130 103 LEU . 26705 1 131 104 THR . 26705 1 132 105 TRP . 26705 1 133 106 GLU . 26705 1 134 107 GLU . 26705 1 135 108 LEU . 26705 1 136 109 GLN . 26705 1 137 110 GLU . 26705 1 138 111 ILE . 26705 1 139 112 GLY . 26705 1 140 113 VAL . 26705 1 141 114 ASN . 26705 1 142 115 LYS . 26705 1 143 116 LEU . 26705 1 144 117 GLY . 26705 1 145 118 HIS . 26705 1 146 119 GLN . 26705 1 147 120 LYS . 26705 1 148 121 LYS . 26705 1 149 122 LEU . 26705 1 150 123 MET . 26705 1 151 124 LEU . 26705 1 152 125 GLY . 26705 1 153 126 VAL . 26705 1 154 127 LYS . 26705 1 155 128 ARG . 26705 1 156 129 LEU . 26705 1 157 130 ALA . 26705 1 158 131 GLU . 26705 1 159 132 LEU . 26705 1 160 133 ARG . 26705 1 161 134 ARG . 26705 1 162 135 GLY . 26705 1 163 136 LEU . 26705 1 164 137 LEU . 26705 1 165 138 GLN . 26705 1 166 139 GLY . 26705 1 167 140 GLU . 26705 1 168 141 ALA . 26705 1 169 142 LEU . 26705 1 170 143 SER . 26705 1 171 144 GLU . 26705 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 26705 1 . SER 2 2 26705 1 . SER 3 3 26705 1 . HIS 4 4 26705 1 . HIS 5 5 26705 1 . HIS 6 6 26705 1 . HIS 7 7 26705 1 . HIS 8 8 26705 1 . HIS 9 9 26705 1 . SER 10 10 26705 1 . SER 11 11 26705 1 . GLY 12 12 26705 1 . LEU 13 13 26705 1 . VAL 14 14 26705 1 . PRO 15 15 26705 1 . ARG 16 16 26705 1 . GLY 17 17 26705 1 . SER 18 18 26705 1 . MET 19 19 26705 1 . GLU 20 20 26705 1 . GLN 21 21 26705 1 . LEU 22 22 26705 1 . LEU 23 23 26705 1 . GLU 24 24 26705 1 . GLY 25 25 26705 1 . LYS 26 26 26705 1 . ASP 27 27 26705 1 . ALA 28 28 26705 1 . GLN 29 29 26705 1 . ALA 30 30 26705 1 . ILE 31 31 26705 1 . HIS 32 32 26705 1 . ASN 33 33 26705 1 . TRP 34 34 26705 1 . LEU 35 35 26705 1 . SER 36 36 26705 1 . GLU 37 37 26705 1 . PHE 38 38 26705 1 . GLN 39 39 26705 1 . LEU 40 40 26705 1 . GLU 41 41 26705 1 . GLY 42 42 26705 1 . TYR 43 43 26705 1 . THR 44 44 26705 1 . ALA 45 45 26705 1 . HIS 46 46 26705 1 . PHE 47 47 26705 1 . LEU 48 48 26705 1 . GLN 49 49 26705 1 . ALA 50 50 26705 1 . GLY 51 51 26705 1 . TYR 52 52 26705 1 . ASP 53 53 26705 1 . VAL 54 54 26705 1 . PRO 55 55 26705 1 . THR 56 56 26705 1 . ILE 57 57 26705 1 . SER 58 58 26705 1 . ARG 59 59 26705 1 . MET 60 60 26705 1 . THR 61 61 26705 1 . PRO 62 62 26705 1 . GLU 63 63 26705 1 . ASP 64 64 26705 1 . LEU 65 65 26705 1 . THR 66 66 26705 1 . ALA 67 67 26705 1 . ILE 68 68 26705 1 . GLY 69 69 26705 1 . VAL 70 70 26705 1 . THR 71 71 26705 1 . LYS 72 72 26705 1 . PRO 73 73 26705 1 . ASP 74 74 26705 1 . HIS 75 75 26705 1 . ARG 76 76 26705 1 . GLU 77 77 26705 1 . LYS 78 78 26705 1 . ILE 79 79 26705 1 . ALA 80 80 26705 1 . SER 81 81 26705 1 . GLU 82 82 26705 1 . ILE 83 83 26705 1 . ALA 84 84 26705 1 . GLN 85 85 26705 1 . LEU 86 86 26705 1 . SER 87 87 26705 1 . ILE 88 88 26705 1 . ALA 89 89 26705 1 . GLU 90 90 26705 1 . TRP 91 91 26705 1 . LEU 92 92 26705 1 . PRO 93 93 26705 1 . SER 94 94 26705 1 . TYR 95 95 26705 1 . ILE 96 96 26705 1 . PRO 97 97 26705 1 . THR 98 98 26705 1 . ASP 99 99 26705 1 . LEU 100 100 26705 1 . LEU 101 101 26705 1 . GLU 102 102 26705 1 . TRP 103 103 26705 1 . LEU 104 104 26705 1 . CYS 105 105 26705 1 . ALA 106 106 26705 1 . LEU 107 107 26705 1 . GLY 108 108 26705 1 . LEU 109 109 26705 1 . PRO 110 110 26705 1 . GLN 111 111 26705 1 . TYR 112 112 26705 1 . HIS 113 113 26705 1 . LYS 114 114 26705 1 . GLN 115 115 26705 1 . LEU 116 116 26705 1 . VAL 117 117 26705 1 . SER 118 118 26705 1 . SER 119 119 26705 1 . GLY 120 120 26705 1 . TYR 121 121 26705 1 . ASP 122 122 26705 1 . SER 123 123 26705 1 . MET 124 124 26705 1 . GLY 125 125 26705 1 . LEU 126 126 26705 1 . VAL 127 127 26705 1 . ALA 128 128 26705 1 . ASP 129 129 26705 1 . LEU 130 130 26705 1 . THR 131 131 26705 1 . TRP 132 132 26705 1 . GLU 133 133 26705 1 . GLU 134 134 26705 1 . LEU 135 135 26705 1 . GLN 136 136 26705 1 . GLU 137 137 26705 1 . ILE 138 138 26705 1 . GLY 139 139 26705 1 . VAL 140 140 26705 1 . ASN 141 141 26705 1 . LYS 142 142 26705 1 . LEU 143 143 26705 1 . GLY 144 144 26705 1 . HIS 145 145 26705 1 . GLN 146 146 26705 1 . LYS 147 147 26705 1 . LYS 148 148 26705 1 . LEU 149 149 26705 1 . MET 150 150 26705 1 . LEU 151 151 26705 1 . GLY 152 152 26705 1 . VAL 153 153 26705 1 . LYS 154 154 26705 1 . ARG 155 155 26705 1 . LEU 156 156 26705 1 . ALA 157 157 26705 1 . GLU 158 158 26705 1 . LEU 159 159 26705 1 . ARG 160 160 26705 1 . ARG 161 161 26705 1 . GLY 162 162 26705 1 . LEU 163 163 26705 1 . LEU 164 164 26705 1 . GLN 165 165 26705 1 . GLY 166 166 26705 1 . GLU 167 167 26705 1 . ALA 168 168 26705 1 . LEU 169 169 26705 1 . SER 170 170 26705 1 . GLU 171 171 26705 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 26705 _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 $CASKIN2 . 9606 plasmid . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26705 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 26705 _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 $CASKIN2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28 . . . 26705 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26705 _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 CASKIN2 '[U-99% 13C; U-99% 15N]' . . 1 $CASKIN2 . . 0.8 . . mM . . . . 26705 1 2 'potassium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 26705 1 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' . . . . 26705 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26705 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26705 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26705 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26705 _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' 0.15 . M 26705 1 pH 7.8 . pH 26705 1 pressure 1 . atm 26705 1 temperature 310 . K 26705 1 stop_ save_ ############################ # Computer software used # ############################ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 26705 _Software.ID 1 _Software.Name Analysis _Software.Version 2.4 _Software.Details 'CCPN NMR suite' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26705 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26705 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26705 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details KAUST _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 26705 _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 . 950 KAUST . . 26705 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 26705 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26705 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26705 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26705 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26705 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26705 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26705 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 26705 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 . . . . . 26705 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26705 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26705 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 26705 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26705 1 3 '3D HNCACB' . . . 26705 1 4 '3D HNCO' . . . 26705 1 5 '3D HN(CO)CA' . . . 26705 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 $Analysis . . 26705 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 28 28 ALA H H 1 7.894 0.003 . 1 . . . . 1 Ala H . 26705 1 2 . 1 1 28 28 ALA C C 13 179.164 0.000 . 1 . . . . 1 Ala C . 26705 1 3 . 1 1 28 28 ALA CA C 13 56.012 0.022 . 1 . . . . 1 Ala CA . 26705 1 4 . 1 1 28 28 ALA N N 15 121.564 0.049 . 1 . . . . 1 Ala N . 26705 1 5 . 1 1 29 29 GLN H H 1 8.060 0.005 . 1 . . . . 2 Gln H . 26705 1 6 . 1 1 29 29 GLN C C 13 177.653 0.002 . 1 . . . . 2 Gln C . 26705 1 7 . 1 1 29 29 GLN CA C 13 58.917 0.000 . 1 . . . . 2 Gln CA . 26705 1 8 . 1 1 29 29 GLN CB C 13 28.480 0.000 . 1 . . . . 2 Gln CB . 26705 1 9 . 1 1 29 29 GLN N N 15 115.600 0.012 . 1 . . . . 2 Gln N . 26705 1 10 . 1 1 30 30 ALA H H 1 7.845 0.007 . 1 . . . . 3 Ala H . 26705 1 11 . 1 1 30 30 ALA C C 13 181.042 0.000 . 1 . . . . 3 Ala C . 26705 1 12 . 1 1 30 30 ALA CA C 13 55.276 0.019 . 1 . . . . 3 Ala CA . 26705 1 13 . 1 1 30 30 ALA N N 15 121.344 0.055 . 1 . . . . 3 Ala N . 26705 1 14 . 1 1 31 31 ILE H H 1 8.233 0.010 . 1 . . . . 4 Ile H . 26705 1 15 . 1 1 31 31 ILE C C 13 176.708 0.000 . 1 . . . . 4 Ile C . 26705 1 16 . 1 1 31 31 ILE CA C 13 66.234 0.043 . 1 . . . . 4 Ile CA . 26705 1 17 . 1 1 31 31 ILE CB C 13 41.980 0.000 . 1 . . . . 4 Ile CB . 26705 1 18 . 1 1 31 31 ILE N N 15 119.425 0.075 . 1 . . . . 4 Ile N . 26705 1 19 . 1 1 32 32 HIS H H 1 8.256 0.004 . 1 . . . . 5 His H . 26705 1 20 . 1 1 32 32 HIS C C 13 178.862 0.000 . 1 . . . . 5 His C . 26705 1 21 . 1 1 32 32 HIS CA C 13 60.934 0.052 . 1 . . . . 5 His CA . 26705 1 22 . 1 1 32 32 HIS N N 15 119.769 0.030 . 1 . . . . 5 His N . 26705 1 23 . 1 1 33 33 ASN H H 1 8.909 0.007 . 1 . . . . 6 Asn H . 26705 1 24 . 1 1 33 33 ASN C C 13 177.299 0.000 . 1 . . . . 6 Asn C . 26705 1 25 . 1 1 33 33 ASN CA C 13 56.077 0.000 . 1 . . . . 6 Asn CA . 26705 1 26 . 1 1 33 33 ASN CB C 13 38.153 0.000 . 1 . . . . 6 Asn CB . 26705 1 27 . 1 1 33 33 ASN N N 15 118.165 0.034 . 1 . . . . 6 Asn N . 26705 1 28 . 1 1 34 34 TRP H H 1 7.637 0.005 . 1 . . . . 7 Trp H . 26705 1 29 . 1 1 34 34 TRP C C 13 176.270 0.000 . 1 . . . . 7 Trp C . 26705 1 30 . 1 1 34 34 TRP CA C 13 60.141 0.087 . 1 . . . . 7 Trp CA . 26705 1 31 . 1 1 34 34 TRP CB C 13 27.311 0.000 . 1 . . . . 7 Trp CB . 26705 1 32 . 1 1 34 34 TRP N N 15 121.899 0.015 . 1 . . . . 7 Trp N . 26705 1 33 . 1 1 35 35 LEU H H 1 7.955 0.003 . 1 . . . . 8 Leu H . 26705 1 34 . 1 1 35 35 LEU C C 13 180.221 0.000 . 1 . . . . 8 Leu C . 26705 1 35 . 1 1 35 35 LEU CA C 13 56.356 0.022 . 1 . . . . 8 Leu CA . 26705 1 36 . 1 1 35 35 LEU N N 15 115.292 0.027 . 1 . . . . 8 Leu N . 26705 1 37 . 1 1 36 36 SER H H 1 8.083 0.004 . 1 . . . . 9 Ser H . 26705 1 38 . 1 1 36 36 SER C C 13 177.410 0.000 . 1 . . . . 9 Ser C . 26705 1 39 . 1 1 36 36 SER CA C 13 61.069 0.000 . 1 . . . . 9 Ser CA . 26705 1 40 . 1 1 36 36 SER N N 15 113.008 0.036 . 1 . . . . 9 Ser N . 26705 1 41 . 1 1 37 37 GLU H H 1 7.139 0.003 . 1 . . . . 10 Glu H . 26705 1 42 . 1 1 37 37 GLU C C 13 176.728 0.000 . 1 . . . . 10 Glu C . 26705 1 43 . 1 1 37 37 GLU CA C 13 58.787 0.065 . 1 . . . . 10 Glu CA . 26705 1 44 . 1 1 37 37 GLU CB C 13 29.357 0.000 . 1 . . . . 10 Glu CB . 26705 1 45 . 1 1 37 37 GLU N N 15 122.203 0.046 . 1 . . . . 10 Glu N . 26705 1 46 . 1 1 38 38 PHE H H 1 6.459 0.006 . 1 . . . . 11 Phe H . 26705 1 47 . 1 1 38 38 PHE C C 13 173.161 0.000 . 1 . . . . 11 Phe C . 26705 1 48 . 1 1 38 38 PHE CA C 13 54.410 0.086 . 1 . . . . 11 Phe CA . 26705 1 49 . 1 1 38 38 PHE CB C 13 36.353 0.038 . 1 . . . . 11 Phe CB . 26705 1 50 . 1 1 38 38 PHE N N 15 112.028 0.043 . 1 . . . . 11 Phe N . 26705 1 51 . 1 1 39 39 GLN H H 1 7.104 0.010 . 1 . . . . 12 Gln H . 26705 1 52 . 1 1 39 39 GLN C C 13 175.994 0.000 . 1 . . . . 12 Gln C . 26705 1 53 . 1 1 39 39 GLN CA C 13 58.144 0.054 . 1 . . . . 12 Gln CA . 26705 1 54 . 1 1 39 39 GLN CB C 13 25.453 0.046 . 1 . . . . 12 Gln CB . 26705 1 55 . 1 1 39 39 GLN N N 15 110.395 0.086 . 1 . . . . 12 Gln N . 26705 1 56 . 1 1 40 40 LEU H H 1 7.056 0.006 . 1 . . . . 13 Leu H . 26705 1 57 . 1 1 40 40 LEU C C 13 176.345 0.000 . 1 . . . . 13 Leu C . 26705 1 58 . 1 1 40 40 LEU CA C 13 53.495 0.045 . 1 . . . . 13 Leu CA . 26705 1 59 . 1 1 40 40 LEU CB C 13 41.267 0.061 . 1 . . . . 13 Leu CB . 26705 1 60 . 1 1 40 40 LEU N N 15 118.152 0.017 . 1 . . . . 13 Leu N . 26705 1 61 . 1 1 41 41 GLU H H 1 9.819 0.005 . 1 . . . . 14 Glu H . 26705 1 62 . 1 1 41 41 GLU C C 13 178.100 0.000 . 1 . . . . 14 Glu C . 26705 1 63 . 1 1 41 41 GLU CA C 13 59.185 0.010 . 1 . . . . 14 Glu CA . 26705 1 64 . 1 1 41 41 GLU CB C 13 26.047 0.000 . 1 . . . . 14 Glu CB . 26705 1 65 . 1 1 41 41 GLU N N 15 120.492 0.009 . 1 . . . . 14 Glu N . 26705 1 66 . 1 1 42 42 GLY C C 13 175.506 0.000 . 1 . . . . 15 Gly C . 26705 1 67 . 1 1 42 42 GLY CA C 13 46.573 0.000 . 1 . . . . 15 Gly CA . 26705 1 68 . 1 1 43 43 TYR H H 1 7.805 0.004 . 1 . . . . 16 Tyr H . 26705 1 69 . 1 1 43 43 TYR C C 13 175.776 0.000 . 1 . . . . 16 Tyr C . 26705 1 70 . 1 1 43 43 TYR CA C 13 59.746 0.000 . 1 . . . . 16 Tyr CA . 26705 1 71 . 1 1 43 43 TYR CB C 13 37.892 0.000 . 1 . . . . 16 Tyr CB . 26705 1 72 . 1 1 43 43 TYR N N 15 116.568 0.005 . 1 . . . . 16 Tyr N . 26705 1 73 . 1 1 44 44 THR CA C 13 57.838 0.000 . 1 . . . . 17 Thr CA . 26705 1 74 . 1 1 44 44 THR CB C 13 68.688 0.000 . 1 . . . . 17 Thr CB . 26705 1 75 . 1 1 45 45 ALA H H 1 8.645 0.009 . 1 . . . . 18 Ala H . 26705 1 76 . 1 1 45 45 ALA CA C 13 55.827 0.078 . 1 . . . . 18 Ala CA . 26705 1 77 . 1 1 45 45 ALA CB C 13 18.266 0.000 . 1 . . . . 18 Ala CB . 26705 1 78 . 1 1 45 45 ALA N N 15 120.347 0.039 . 1 . . . . 18 Ala N . 26705 1 79 . 1 1 46 46 HIS C C 13 179.510 0.000 . 1 . . . . 19 His C . 26705 1 80 . 1 1 46 46 HIS CA C 13 60.611 0.028 . 1 . . . . 19 His CA . 26705 1 81 . 1 1 47 47 PHE H H 1 7.605 0.005 . 1 . . . . 20 Phe H . 26705 1 82 . 1 1 47 47 PHE C C 13 178.342 0.000 . 1 . . . . 20 Phe C . 26705 1 83 . 1 1 47 47 PHE CA C 13 62.457 0.044 . 1 . . . . 20 Phe CA . 26705 1 84 . 1 1 47 47 PHE CB C 13 40.107 0.066 . 1 . . . . 20 Phe CB . 26705 1 85 . 1 1 47 47 PHE N N 15 115.371 0.023 . 1 . . . . 20 Phe N . 26705 1 86 . 1 1 48 48 LEU H H 1 8.345 0.008 . 1 . . . . 21 Leu H . 26705 1 87 . 1 1 48 48 LEU C C 13 182.092 0.000 . 1 . . . . 21 Leu C . 26705 1 88 . 1 1 48 48 LEU CA C 13 57.970 0.000 . 1 . . . . 21 Leu CA . 26705 1 89 . 1 1 48 48 LEU CB C 13 42.326 0.027 . 1 . . . . 21 Leu CB . 26705 1 90 . 1 1 48 48 LEU N N 15 119.247 0.076 . 1 . . . . 21 Leu N . 26705 1 91 . 1 1 49 49 GLN H H 1 9.216 0.008 . 1 . . . . 22 Gln H . 26705 1 92 . 1 1 49 49 GLN C C 13 176.601 0.000 . 1 . . . . 22 Gln C . 26705 1 93 . 1 1 49 49 GLN CA C 13 58.634 0.025 . 1 . . . . 22 Gln CA . 26705 1 94 . 1 1 49 49 GLN CB C 13 27.642 0.013 . 1 . . . . 22 Gln CB . 26705 1 95 . 1 1 49 49 GLN N N 15 120.538 0.029 . 1 . . . . 22 Gln N . 26705 1 96 . 1 1 50 50 ALA H H 1 6.850 0.009 . 1 . . . . 23 Ala H . 26705 1 97 . 1 1 50 50 ALA C C 13 176.600 0.000 . 1 . . . . 23 Ala C . 26705 1 98 . 1 1 50 50 ALA CA C 13 51.439 0.076 . 1 . . . . 23 Ala CA . 26705 1 99 . 1 1 50 50 ALA CB C 13 20.707 0.094 . 1 . . . . 23 Ala CB . 26705 1 100 . 1 1 50 50 ALA N N 15 116.666 0.035 . 1 . . . . 23 Ala N . 26705 1 101 . 1 1 51 51 GLY H H 1 7.986 0.004 . 1 . . . . 24 Gly H . 26705 1 102 . 1 1 51 51 GLY C C 13 173.793 0.000 . 1 . . . . 24 Gly C . 26705 1 103 . 1 1 51 51 GLY CA C 13 45.793 0.039 . 1 . . . . 24 Gly CA . 26705 1 104 . 1 1 51 51 GLY N N 15 107.282 0.022 . 1 . . . . 24 Gly N . 26705 1 105 . 1 1 52 52 TYR H H 1 7.933 0.002 . 1 . . . . 25 Tyr H . 26705 1 106 . 1 1 52 52 TYR C C 13 173.972 0.000 . 1 . . . . 25 Tyr C . 26705 1 107 . 1 1 52 52 TYR CA C 13 61.938 0.034 . 1 . . . . 25 Tyr CA . 26705 1 108 . 1 1 52 52 TYR CB C 13 40.190 0.017 . 1 . . . . 25 Tyr CB . 26705 1 109 . 1 1 52 52 TYR N N 15 116.631 0.041 . 1 . . . . 25 Tyr N . 26705 1 110 . 1 1 53 53 ASP H H 1 7.307 0.006 . 1 . . . . 26 Asp H . 26705 1 111 . 1 1 53 53 ASP C C 13 174.705 0.000 . 1 . . . . 26 Asp C . 26705 1 112 . 1 1 53 53 ASP CA C 13 50.924 0.061 . 1 . . . . 26 Asp CA . 26705 1 113 . 1 1 53 53 ASP CB C 13 42.326 0.027 . 1 . . . . 26 Asp CB . 26705 1 114 . 1 1 53 53 ASP N N 15 117.497 0.030 . 1 . . . . 26 Asp N . 26705 1 115 . 1 1 54 54 VAL H H 1 9.054 0.013 . 1 . . . . 27 Val H . 26705 1 116 . 1 1 54 54 VAL C C 13 174.436 0.000 . 1 . . . . 27 Val C . 26705 1 117 . 1 1 54 54 VAL CA C 13 69.388 0.031 . 1 . . . . 27 Val CA . 26705 1 118 . 1 1 54 54 VAL CB C 13 28.728 0.000 . 1 . . . . 27 Val CB . 26705 1 119 . 1 1 54 54 VAL N N 15 119.300 0.002 . 1 . . . . 27 Val N . 26705 1 120 . 1 1 55 55 PRO C C 13 178.817 0.000 . 1 . . . . 28 Pro C . 26705 1 121 . 1 1 55 55 PRO CA C 13 66.322 0.033 . 1 . . . . 28 Pro CA . 26705 1 122 . 1 1 55 55 PRO CB C 13 28.887 0.000 . 1 . . . . 28 Pro CB . 26705 1 123 . 1 1 56 56 THR H H 1 7.510 0.006 . 1 . . . . 29 Thr H . 26705 1 124 . 1 1 56 56 THR C C 13 177.708 0.000 . 1 . . . . 29 Thr C . 26705 1 125 . 1 1 56 56 THR CA C 13 67.916 0.036 . 1 . . . . 29 Thr CA . 26705 1 126 . 1 1 56 56 THR N N 15 114.107 0.000 . 1 . . . . 29 Thr N . 26705 1 127 . 1 1 57 57 ILE H H 1 8.710 0.002 . 1 . . . . 30 Ile H . 26705 1 128 . 1 1 57 57 ILE C C 13 178.168 0.000 . 1 . . . . 30 Ile C . 26705 1 129 . 1 1 57 57 ILE CA C 13 65.396 0.061 . 1 . . . . 30 Ile CA . 26705 1 130 . 1 1 57 57 ILE CB C 13 37.564 0.000 . 1 . . . . 30 Ile CB . 26705 1 131 . 1 1 57 57 ILE N N 15 125.055 0.010 . 1 . . . . 30 Ile N . 26705 1 132 . 1 1 58 58 SER H H 1 7.453 0.005 . 1 . . . . 31 Ser H . 26705 1 133 . 1 1 58 58 SER C C 13 174.252 0.000 . 1 . . . . 31 Ser C . 26705 1 134 . 1 1 58 58 SER CA C 13 61.567 0.032 . 1 . . . . 31 Ser CA . 26705 1 135 . 1 1 58 58 SER CB C 13 63.338 0.009 . 1 . . . . 31 Ser CB . 26705 1 136 . 1 1 58 58 SER N N 15 110.354 0.028 . 1 . . . . 31 Ser N . 26705 1 137 . 1 1 59 59 ARG H H 1 7.432 0.004 . 1 . . . . 32 Arg H . 26705 1 138 . 1 1 59 59 ARG C C 13 176.397 0.000 . 1 . . . . 32 Arg C . 26705 1 139 . 1 1 59 59 ARG CA C 13 53.509 0.064 . 1 . . . . 32 Arg CA . 26705 1 140 . 1 1 59 59 ARG CB C 13 30.710 0.083 . 1 . . . . 32 Arg CB . 26705 1 141 . 1 1 59 59 ARG N N 15 120.264 0.099 . 1 . . . . 32 Arg N . 26705 1 142 . 1 1 60 60 MET H H 1 8.036 0.003 . 1 . . . . 33 Met H . 26705 1 143 . 1 1 60 60 MET C C 13 176.219 0.000 . 1 . . . . 33 Met C . 26705 1 144 . 1 1 60 60 MET CA C 13 57.232 0.057 . 1 . . . . 33 Met CA . 26705 1 145 . 1 1 60 60 MET CB C 13 36.172 0.094 . 1 . . . . 33 Met CB . 26705 1 146 . 1 1 60 60 MET N N 15 121.529 0.014 . 1 . . . . 33 Met N . 26705 1 147 . 1 1 61 61 THR H H 1 9.154 0.007 . 1 . . . . 34 Thr H . 26705 1 148 . 1 1 61 61 THR C C 13 175.027 0.000 . 1 . . . . 34 Thr C . 26705 1 149 . 1 1 61 61 THR CA C 13 59.508 0.059 . 1 . . . . 34 Thr CA . 26705 1 150 . 1 1 61 61 THR CB C 13 69.268 0.000 . 1 . . . . 34 Thr CB . 26705 1 151 . 1 1 61 61 THR N N 15 113.218 0.007 . 1 . . . . 34 Thr N . 26705 1 152 . 1 1 63 63 GLU C C 13 179.494 0.000 . 1 . . . . 36 Glu C . 26705 1 153 . 1 1 63 63 GLU CA C 13 60.415 0.061 . 1 . . . . 36 Glu CA . 26705 1 154 . 1 1 63 63 GLU CB C 13 28.799 0.000 . 1 . . . . 36 Glu CB . 26705 1 155 . 1 1 64 64 ASP H H 1 7.731 0.003 . 1 . . . . 37 Asp H . 26705 1 156 . 1 1 64 64 ASP C C 13 178.871 0.000 . 1 . . . . 37 Asp C . 26705 1 157 . 1 1 64 64 ASP CA C 13 57.264 0.082 . 1 . . . . 37 Asp CA . 26705 1 158 . 1 1 64 64 ASP CB C 13 40.876 0.065 . 1 . . . . 37 Asp CB . 26705 1 159 . 1 1 64 64 ASP N N 15 121.511 0.010 . 1 . . . . 37 Asp N . 26705 1 160 . 1 1 65 65 LEU H H 1 7.483 0.004 . 1 . . . . 38 Leu H . 26705 1 161 . 1 1 65 65 LEU C C 13 178.394 0.000 . 1 . . . . 38 Leu C . 26705 1 162 . 1 1 65 65 LEU CA C 13 57.261 0.029 . 1 . . . . 38 Leu CA . 26705 1 163 . 1 1 65 65 LEU CB C 13 41.755 0.000 . 1 . . . . 38 Leu CB . 26705 1 164 . 1 1 65 65 LEU N N 15 119.974 0.090 . 1 . . . . 38 Leu N . 26705 1 165 . 1 1 66 66 THR H H 1 8.099 0.014 . 1 . . . . 39 Thr H . 26705 1 166 . 1 1 66 66 THR C C 13 178.055 0.000 . 1 . . . . 39 Thr C . 26705 1 167 . 1 1 66 66 THR CA C 13 66.666 0.063 . 1 . . . . 39 Thr CA . 26705 1 168 . 1 1 66 66 THR CB C 13 68.556 0.000 . 1 . . . . 39 Thr CB . 26705 1 169 . 1 1 66 66 THR N N 15 118.811 0.037 . 1 . . . . 39 Thr N . 26705 1 170 . 1 1 67 67 ALA H H 1 7.590 0.004 . 1 . . . . 40 Ala H . 26705 1 171 . 1 1 67 67 ALA C C 13 179.048 0.000 . 1 . . . . 40 Ala C . 26705 1 172 . 1 1 67 67 ALA CA C 13 54.985 0.049 . 1 . . . . 40 Ala CA . 26705 1 173 . 1 1 67 67 ALA CB C 13 18.763 0.026 . 1 . . . . 40 Ala CB . 26705 1 174 . 1 1 67 67 ALA N N 15 122.857 0.036 . 1 . . . . 40 Ala N . 26705 1 175 . 1 1 68 68 ILE H H 1 6.909 0.005 . 1 . . . . 41 Ile H . 26705 1 176 . 1 1 68 68 ILE C C 13 175.886 0.000 . 1 . . . . 41 Ile C . 26705 1 177 . 1 1 68 68 ILE CA C 13 61.609 0.048 . 1 . . . . 41 Ile CA . 26705 1 178 . 1 1 68 68 ILE CB C 13 38.086 0.000 . 1 . . . . 41 Ile CB . 26705 1 179 . 1 1 68 68 ILE N N 15 117.331 0.030 . 1 . . . . 41 Ile N . 26705 1 180 . 1 1 69 69 GLY H H 1 7.765 0.024 . 1 . . . . 42 Gly H . 26705 1 181 . 1 1 69 69 GLY C C 13 177.888 0.000 . 1 . . . . 42 Gly C . 26705 1 182 . 1 1 69 69 GLY CA C 13 45.739 0.000 . 1 . . . . 42 Gly CA . 26705 1 183 . 1 1 69 69 GLY N N 15 106.790 0.359 . 1 . . . . 42 Gly N . 26705 1 184 . 1 1 70 70 VAL H H 1 7.800 0.003 . 1 . . . . 43 Val H . 26705 1 185 . 1 1 70 70 VAL C C 13 173.953 0.000 . 1 . . . . 43 Val C . 26705 1 186 . 1 1 70 70 VAL CA C 13 61.550 0.074 . 1 . . . . 43 Val CA . 26705 1 187 . 1 1 70 70 VAL CB C 13 28.151 0.066 . 1 . . . . 43 Val CB . 26705 1 188 . 1 1 70 70 VAL N N 15 123.176 0.024 . 1 . . . . 43 Val N . 26705 1 189 . 1 1 71 71 THR H H 1 7.757 0.002 . 1 . . . . 44 Thr H . 26705 1 190 . 1 1 71 71 THR C C 13 175.989 0.000 . 1 . . . . 44 Thr C . 26705 1 191 . 1 1 71 71 THR CA C 13 61.545 0.027 . 1 . . . . 44 Thr CA . 26705 1 192 . 1 1 71 71 THR CB C 13 69.363 0.000 . 1 . . . . 44 Thr CB . 26705 1 193 . 1 1 71 71 THR N N 15 113.784 0.000 . 1 . . . . 44 Thr N . 26705 1 194 . 1 1 72 72 LYS H H 1 8.377 0.000 . 1 . . . . 45 Lys H . 26705 1 195 . 1 1 72 72 LYS C C 13 176.458 0.000 . 1 . . . . 45 Lys C . 26705 1 196 . 1 1 72 72 LYS CA C 13 54.841 0.000 . 1 . . . . 45 Lys CA . 26705 1 197 . 1 1 72 72 LYS CB C 13 32.084 0.000 . 1 . . . . 45 Lys CB . 26705 1 198 . 1 1 72 72 LYS N N 15 128.209 0.062 . 1 . . . . 45 Lys N . 26705 1 199 . 1 1 74 74 ASP H H 1 8.690 0.000 . 1 . . . . 47 Asp H . 26705 1 200 . 1 1 74 74 ASP C C 13 179.443 0.000 . 1 . . . . 47 Asp C . 26705 1 201 . 1 1 74 74 ASP CA C 13 58.882 0.000 . 1 . . . . 47 Asp CA . 26705 1 202 . 1 1 74 74 ASP CB C 13 38.478 0.000 . 1 . . . . 47 Asp CB . 26705 1 203 . 1 1 75 75 HIS H H 1 7.078 0.003 . 1 . . . . 48 His H . 26705 1 204 . 1 1 75 75 HIS C C 13 176.463 0.000 . 1 . . . . 48 His C . 26705 1 205 . 1 1 75 75 HIS CA C 13 58.977 0.000 . 1 . . . . 48 His CA . 26705 1 206 . 1 1 75 75 HIS CB C 13 31.175 0.000 . 1 . . . . 48 His CB . 26705 1 207 . 1 1 75 75 HIS N N 15 120.708 0.000 . 1 . . . . 48 His N . 26705 1 208 . 1 1 76 76 ARG H H 1 8.240 0.013 . 1 . . . . 49 Arg H . 26705 1 209 . 1 1 76 76 ARG C C 13 177.301 0.000 . 1 . . . . 49 Arg C . 26705 1 210 . 1 1 76 76 ARG CA C 13 60.734 0.000 . 1 . . . . 49 Arg CA . 26705 1 211 . 1 1 76 76 ARG CB C 13 30.038 0.051 . 1 . . . . 49 Arg CB . 26705 1 212 . 1 1 76 76 ARG N N 15 119.881 0.075 . 1 . . . . 49 Arg N . 26705 1 213 . 1 1 77 77 GLU H H 1 8.183 0.004 . 1 . . . . 50 Glu H . 26705 1 214 . 1 1 77 77 GLU C C 13 179.027 0.000 . 1 . . . . 50 Glu C . 26705 1 215 . 1 1 77 77 GLU CA C 13 59.183 0.011 . 1 . . . . 50 Glu CA . 26705 1 216 . 1 1 77 77 GLU CB C 13 29.389 0.000 . 1 . . . . 50 Glu CB . 26705 1 217 . 1 1 77 77 GLU N N 15 116.927 0.020 . 1 . . . . 50 Glu N . 26705 1 218 . 1 1 78 78 LYS H H 1 7.554 0.003 . 1 . . . . 51 Lys H . 26705 1 219 . 1 1 78 78 LYS C C 13 178.353 0.000 . 1 . . . . 51 Lys C . 26705 1 220 . 1 1 78 78 LYS CA C 13 58.123 0.048 . 1 . . . . 51 Lys CA . 26705 1 221 . 1 1 78 78 LYS CB C 13 31.536 0.000 . 1 . . . . 51 Lys CB . 26705 1 222 . 1 1 78 78 LYS N N 15 120.475 0.008 . 1 . . . . 51 Lys N . 26705 1 223 . 1 1 79 79 ILE H H 1 8.287 0.007 . 1 . . . . 52 Ile H . 26705 1 224 . 1 1 79 79 ILE C C 13 177.530 0.000 . 1 . . . . 52 Ile C . 26705 1 225 . 1 1 79 79 ILE CA C 13 66.879 0.000 . 1 . . . . 52 Ile CA . 26705 1 226 . 1 1 79 79 ILE CB C 13 37.482 0.000 . 1 . . . . 52 Ile CB . 26705 1 227 . 1 1 79 79 ILE N N 15 118.087 0.036 . 1 . . . . 52 Ile N . 26705 1 228 . 1 1 80 80 ALA H H 1 8.503 0.003 . 1 . . . . 53 Ala H . 26705 1 229 . 1 1 80 80 ALA C C 13 180.595 0.000 . 1 . . . . 53 Ala C . 26705 1 230 . 1 1 80 80 ALA CA C 13 55.876 0.062 . 1 . . . . 53 Ala CA . 26705 1 231 . 1 1 80 80 ALA CB C 13 17.663 0.000 . 1 . . . . 53 Ala CB . 26705 1 232 . 1 1 80 80 ALA N N 15 121.019 0.027 . 1 . . . . 53 Ala N . 26705 1 233 . 1 1 81 81 SER H H 1 8.031 0.006 . 1 . . . . 54 Ser H . 26705 1 234 . 1 1 81 81 SER C C 13 176.853 0.000 . 1 . . . . 54 Ser C . 26705 1 235 . 1 1 81 81 SER CA C 13 61.633 0.000 . 1 . . . . 54 Ser CA . 26705 1 236 . 1 1 81 81 SER CB C 13 62.833 0.000 . 1 . . . . 54 Ser CB . 26705 1 237 . 1 1 81 81 SER N N 15 114.806 0.054 . 1 . . . . 54 Ser N . 26705 1 238 . 1 1 82 82 GLU H H 1 7.750 0.011 . 1 . . . . 55 Glu H . 26705 1 239 . 1 1 82 82 GLU C C 13 181.399 0.000 . 1 . . . . 55 Glu C . 26705 1 240 . 1 1 82 82 GLU CA C 13 58.540 0.062 . 1 . . . . 55 Glu CA . 26705 1 241 . 1 1 82 82 GLU CB C 13 28.890 0.091 . 1 . . . . 55 Glu CB . 26705 1 242 . 1 1 82 82 GLU N N 15 122.292 0.002 . 1 . . . . 55 Glu N . 26705 1 243 . 1 1 83 83 ILE H H 1 9.148 0.017 . 1 . . . . 56 Ile H . 26705 1 244 . 1 1 83 83 ILE C C 13 178.465 0.000 . 1 . . . . 56 Ile C . 26705 1 245 . 1 1 83 83 ILE CA C 13 66.406 0.075 . 1 . . . . 56 Ile CA . 26705 1 246 . 1 1 83 83 ILE CB C 13 38.153 0.000 . 1 . . . . 56 Ile CB . 26705 1 247 . 1 1 83 83 ILE N N 15 126.374 0.042 . 1 . . . . 56 Ile N . 26705 1 248 . 1 1 84 84 ALA H H 1 7.322 0.003 . 1 . . . . 57 Ala H . 26705 1 249 . 1 1 84 84 ALA C C 13 177.990 0.000 . 1 . . . . 57 Ala C . 26705 1 250 . 1 1 84 84 ALA CA C 13 54.073 0.059 . 1 . . . . 57 Ala CA . 26705 1 251 . 1 1 84 84 ALA CB C 13 18.164 0.005 . 1 . . . . 57 Ala CB . 26705 1 252 . 1 1 84 84 ALA N N 15 119.826 0.017 . 1 . . . . 57 Ala N . 26705 1 253 . 1 1 85 85 GLN H H 1 7.212 0.007 . 1 . . . . 58 Gln H . 26705 1 254 . 1 1 85 85 GLN C C 13 176.252 0.000 . 1 . . . . 58 Gln C . 26705 1 255 . 1 1 85 85 GLN CA C 13 55.009 0.061 . 1 . . . . 58 Gln CA . 26705 1 256 . 1 1 85 85 GLN CB C 13 29.910 0.057 . 1 . . . . 58 Gln CB . 26705 1 257 . 1 1 85 85 GLN N N 15 113.506 0.034 . 1 . . . . 58 Gln N . 26705 1 258 . 1 1 86 86 LEU H H 1 7.356 0.004 . 1 . . . . 59 Leu H . 26705 1 259 . 1 1 86 86 LEU C C 13 176.654 0.000 . 1 . . . . 59 Leu C . 26705 1 260 . 1 1 86 86 LEU CA C 13 55.922 0.016 . 1 . . . . 59 Leu CA . 26705 1 261 . 1 1 86 86 LEU CB C 13 42.849 0.000 . 1 . . . . 59 Leu CB . 26705 1 262 . 1 1 86 86 LEU N N 15 121.815 0.024 . 1 . . . . 59 Leu N . 26705 1 263 . 1 1 87 87 SER C C 13 173.483 0.000 . 1 . . . . 60 Ser C . 26705 1 264 . 1 1 87 87 SER CA C 13 56.863 0.000 . 1 . . . . 60 Ser CA . 26705 1 265 . 1 1 87 87 SER CB C 13 62.915 0.000 . 1 . . . . 60 Ser CB . 26705 1 266 . 1 1 88 88 ILE H H 1 8.243 0.002 . 1 . . . . 61 Ile H . 26705 1 267 . 1 1 88 88 ILE C C 13 175.567 0.000 . 1 . . . . 61 Ile C . 26705 1 268 . 1 1 88 88 ILE CA C 13 58.663 0.041 . 1 . . . . 61 Ile CA . 26705 1 269 . 1 1 88 88 ILE CB C 13 39.298 0.000 . 1 . . . . 61 Ile CB . 26705 1 270 . 1 1 88 88 ILE N N 15 124.291 0.026 . 1 . . . . 61 Ile N . 26705 1 271 . 1 1 89 89 ALA H H 1 8.339 0.003 . 1 . . . . 62 Ala H . 26705 1 272 . 1 1 89 89 ALA C C 13 177.232 0.000 . 1 . . . . 62 Ala C . 26705 1 273 . 1 1 89 89 ALA CA C 13 52.346 0.000 . 1 . . . . 62 Ala CA . 26705 1 274 . 1 1 89 89 ALA CB C 13 19.232 0.000 . 1 . . . . 62 Ala CB . 26705 1 275 . 1 1 89 89 ALA N N 15 129.464 0.000 . 1 . . . . 62 Ala N . 26705 1 276 . 1 1 90 90 GLU H H 1 8.289 0.003 . 1 . . . . 63 Glu H . 26705 1 277 . 1 1 90 90 GLU C C 13 175.805 0.000 . 1 . . . . 63 Glu C . 26705 1 278 . 1 1 90 90 GLU CA C 13 58.345 0.000 . 1 . . . . 63 Glu CA . 26705 1 279 . 1 1 90 90 GLU CB C 13 30.000 0.000 . 1 . . . . 63 Glu CB . 26705 1 280 . 1 1 90 90 GLU N N 15 119.949 0.029 . 1 . . . . 63 Glu N . 26705 1 281 . 1 1 94 94 SER C C 13 171.486 0.000 . 1 . . . . 67 Ser C . 26705 1 282 . 1 1 94 94 SER CA C 13 57.819 0.000 . 1 . . . . 67 Ser CA . 26705 1 283 . 1 1 94 94 SER CB C 13 63.241 0.000 . 1 . . . . 67 Ser CB . 26705 1 284 . 1 1 95 95 TYR H H 1 6.900 0.003 . 1 . . . . 68 Tyr H . 26705 1 285 . 1 1 95 95 TYR C C 13 172.525 0.000 . 1 . . . . 68 Tyr C . 26705 1 286 . 1 1 95 95 TYR CA C 13 54.114 0.091 . 1 . . . . 68 Tyr CA . 26705 1 287 . 1 1 95 95 TYR CB C 13 40.426 0.040 . 1 . . . . 68 Tyr CB . 26705 1 288 . 1 1 95 95 TYR N N 15 117.329 0.006 . 1 . . . . 68 Tyr N . 26705 1 289 . 1 1 96 96 ILE H H 1 8.731 0.016 . 1 . . . . 69 Ile H . 26705 1 290 . 1 1 96 96 ILE C C 13 173.869 0.000 . 1 . . . . 69 Ile C . 26705 1 291 . 1 1 96 96 ILE CA C 13 58.960 0.000 . 1 . . . . 69 Ile CA . 26705 1 292 . 1 1 96 96 ILE CB C 13 38.115 0.000 . 1 . . . . 69 Ile CB . 26705 1 293 . 1 1 96 96 ILE N N 15 121.614 0.014 . 1 . . . . 69 Ile N . 26705 1 294 . 1 1 102 102 GLU C C 13 179.575 0.000 . 1 . . . . 75 Glu C . 26705 1 295 . 1 1 102 102 GLU CA C 13 59.918 0.018 . 1 . . . . 75 Glu CA . 26705 1 296 . 1 1 102 102 GLU CB C 13 29.966 0.000 . 1 . . . . 75 Glu CB . 26705 1 297 . 1 1 103 103 TRP H H 1 7.906 0.006 . 1 . . . . 76 Trp H . 26705 1 298 . 1 1 103 103 TRP C C 13 176.682 0.000 . 1 . . . . 76 Trp C . 26705 1 299 . 1 1 103 103 TRP CA C 13 62.205 0.089 . 1 . . . . 76 Trp CA . 26705 1 300 . 1 1 103 103 TRP CB C 13 28.398 0.000 . 1 . . . . 76 Trp CB . 26705 1 301 . 1 1 103 103 TRP N N 15 120.550 0.013 . 1 . . . . 76 Trp N . 26705 1 302 . 1 1 104 104 LEU H H 1 8.648 0.004 . 1 . . . . 77 Leu H . 26705 1 303 . 1 1 104 104 LEU C C 13 180.955 0.000 . 1 . . . . 77 Leu C . 26705 1 304 . 1 1 104 104 LEU CA C 13 57.933 0.062 . 1 . . . . 77 Leu CA . 26705 1 305 . 1 1 104 104 LEU CB C 13 41.759 0.039 . 1 . . . . 77 Leu CB . 26705 1 306 . 1 1 104 104 LEU N N 15 116.631 0.006 . 1 . . . . 77 Leu N . 26705 1 307 . 1 1 105 105 CYS H H 1 8.946 0.005 . 1 . . . . 78 Cys H . 26705 1 308 . 1 1 105 105 CYS C C 13 178.029 0.000 . 1 . . . . 78 Cys C . 26705 1 309 . 1 1 105 105 CYS CA C 13 64.807 0.021 . 1 . . . . 78 Cys CA . 26705 1 310 . 1 1 105 105 CYS CB C 13 26.334 0.000 . 1 . . . . 78 Cys CB . 26705 1 311 . 1 1 105 105 CYS N N 15 117.626 0.037 . 1 . . . . 78 Cys N . 26705 1 312 . 1 1 106 106 ALA H H 1 7.955 0.003 . 1 . . . . 79 Ala H . 26705 1 313 . 1 1 106 106 ALA C C 13 179.531 0.000 . 1 . . . . 79 Ala C . 26705 1 314 . 1 1 106 106 ALA CA C 13 54.860 0.000 . 1 . . . . 79 Ala CA . 26705 1 315 . 1 1 106 106 ALA CB C 13 17.061 0.059 . 1 . . . . 79 Ala CB . 26705 1 316 . 1 1 106 106 ALA N N 15 124.984 0.009 . 1 . . . . 79 Ala N . 26705 1 317 . 1 1 107 107 LEU H H 1 7.336 0.003 . 1 . . . . 80 Leu H . 26705 1 318 . 1 1 107 107 LEU C C 13 175.533 0.000 . 1 . . . . 80 Leu C . 26705 1 319 . 1 1 107 107 LEU CA C 13 55.096 0.063 . 1 . . . . 80 Leu CA . 26705 1 320 . 1 1 107 107 LEU CB C 13 43.056 0.041 . 1 . . . . 80 Leu CB . 26705 1 321 . 1 1 107 107 LEU N N 15 116.259 0.016 . 1 . . . . 80 Leu N . 26705 1 322 . 1 1 108 108 GLY H H 1 7.545 0.005 . 1 . . . . 81 Gly H . 26705 1 323 . 1 1 108 108 GLY C C 13 174.359 0.000 . 1 . . . . 81 Gly C . 26705 1 324 . 1 1 108 108 GLY CA C 13 45.260 0.016 . 1 . . . . 81 Gly CA . 26705 1 325 . 1 1 108 108 GLY N N 15 106.015 0.025 . 1 . . . . 81 Gly N . 26705 1 326 . 1 1 110 110 PRO C C 13 178.128 0.000 . 1 . . . . 83 Pro C . 26705 1 327 . 1 1 110 110 PRO CA C 13 65.699 0.000 . 1 . . . . 83 Pro CA . 26705 1 328 . 1 1 110 110 PRO CB C 13 31.141 0.000 . 1 . . . . 83 Pro CB . 26705 1 329 . 1 1 111 111 GLN H H 1 9.833 0.004 . 1 . . . . 84 Gln H . 26705 1 330 . 1 1 111 111 GLN C C 13 176.566 0.000 . 1 . . . . 84 Gln C . 26705 1 331 . 1 1 111 111 GLN CA C 13 57.842 0.000 . 1 . . . . 84 Gln CA . 26705 1 332 . 1 1 111 111 GLN CB C 13 26.870 0.039 . 1 . . . . 84 Gln CB . 26705 1 333 . 1 1 111 111 GLN N N 15 121.005 0.000 . 1 . . . . 84 Gln N . 26705 1 334 . 1 1 112 112 TYR H H 1 6.891 0.008 . 1 . . . . 85 Tyr H . 26705 1 335 . 1 1 112 112 TYR C C 13 174.502 0.000 . 1 . . . . 85 Tyr C . 26705 1 336 . 1 1 112 112 TYR CA C 13 58.858 0.000 . 1 . . . . 85 Tyr CA . 26705 1 337 . 1 1 112 112 TYR CB C 13 38.081 0.034 . 1 . . . . 85 Tyr CB . 26705 1 338 . 1 1 112 112 TYR N N 15 118.267 0.017 . 1 . . . . 85 Tyr N . 26705 1 339 . 1 1 113 113 HIS H H 1 7.763 0.011 . 1 . . . . 86 His H . 26705 1 340 . 1 1 113 113 HIS C C 13 175.779 0.000 . 1 . . . . 86 His C . 26705 1 341 . 1 1 113 113 HIS CA C 13 61.968 0.000 . 1 . . . . 86 His CA . 26705 1 342 . 1 1 113 113 HIS CB C 13 32.307 0.000 . 1 . . . . 86 His CB . 26705 1 343 . 1 1 113 113 HIS N N 15 121.353 0.085 . 1 . . . . 86 His N . 26705 1 344 . 1 1 114 114 LYS H H 1 8.547 0.014 . 1 . . . . 87 Lys H . 26705 1 345 . 1 1 114 114 LYS C C 13 179.446 0.000 . 1 . . . . 87 Lys C . 26705 1 346 . 1 1 114 114 LYS CA C 13 59.667 0.048 . 1 . . . . 87 Lys CA . 26705 1 347 . 1 1 114 114 LYS CB C 13 31.653 0.000 . 1 . . . . 87 Lys CB . 26705 1 348 . 1 1 114 114 LYS N N 15 116.649 0.031 . 1 . . . . 87 Lys N . 26705 1 349 . 1 1 115 115 GLN H H 1 8.466 0.014 . 1 . . . . 88 Gln H . 26705 1 350 . 1 1 115 115 GLN C C 13 178.700 0.000 . 1 . . . . 88 Gln C . 26705 1 351 . 1 1 115 115 GLN CA C 13 59.639 0.012 . 1 . . . . 88 Gln CA . 26705 1 352 . 1 1 115 115 GLN CB C 13 28.605 0.041 . 1 . . . . 88 Gln CB . 26705 1 353 . 1 1 115 115 GLN N N 15 120.266 0.028 . 1 . . . . 88 Gln N . 26705 1 354 . 1 1 116 116 LEU H H 1 8.008 0.003 . 1 . . . . 89 Leu H . 26705 1 355 . 1 1 116 116 LEU C C 13 178.646 0.012 . 1 . . . . 89 Leu C . 26705 1 356 . 1 1 116 116 LEU CA C 13 59.674 0.055 . 1 . . . . 89 Leu CA . 26705 1 357 . 1 1 116 116 LEU CB C 13 40.705 0.000 . 1 . . . . 89 Leu CB . 26705 1 358 . 1 1 116 116 LEU N N 15 121.049 0.087 . 1 . . . . 89 Leu N . 26705 1 359 . 1 1 117 117 VAL H H 1 8.241 0.003 . 1 . . . . 90 Val H . 26705 1 360 . 1 1 117 117 VAL C C 13 180.553 0.000 . 1 . . . . 90 Val C . 26705 1 361 . 1 1 117 117 VAL CA C 13 67.439 0.030 . 1 . . . . 90 Val CA . 26705 1 362 . 1 1 117 117 VAL CB C 13 31.751 0.000 . 1 . . . . 90 Val CB . 26705 1 363 . 1 1 117 117 VAL N N 15 119.013 0.127 . 1 . . . . 90 Val N . 26705 1 364 . 1 1 118 118 SER H H 1 8.550 0.012 . 1 . . . . 91 Ser H . 26705 1 365 . 1 1 118 118 SER C C 13 175.495 0.000 . 1 . . . . 91 Ser C . 26705 1 366 . 1 1 118 118 SER CA C 13 61.520 0.027 . 1 . . . . 91 Ser CA . 26705 1 367 . 1 1 118 118 SER CB C 13 63.241 0.000 . 1 . . . . 91 Ser CB . 26705 1 368 . 1 1 118 118 SER N N 15 115.907 0.037 . 1 . . . . 91 Ser N . 26705 1 369 . 1 1 119 119 SER H H 1 7.350 0.003 . 1 . . . . 92 Ser H . 26705 1 370 . 1 1 119 119 SER C C 13 173.181 0.000 . 1 . . . . 92 Ser C . 26705 1 371 . 1 1 119 119 SER CA C 13 59.241 0.073 . 1 . . . . 92 Ser CA . 26705 1 372 . 1 1 119 119 SER CB C 13 64.058 0.074 . 1 . . . . 92 Ser CB . 26705 1 373 . 1 1 119 119 SER N N 15 114.881 0.042 . 1 . . . . 92 Ser N . 26705 1 374 . 1 1 120 120 GLY H H 1 7.605 0.003 . 1 . . . . 93 Gly H . 26705 1 375 . 1 1 120 120 GLY C C 13 173.951 0.000 . 1 . . . . 93 Gly C . 26705 1 376 . 1 1 120 120 GLY CA C 13 44.783 0.035 . 1 . . . . 93 Gly CA . 26705 1 377 . 1 1 120 120 GLY N N 15 106.374 0.029 . 1 . . . . 93 Gly N . 26705 1 378 . 1 1 121 121 TYR H H 1 7.993 0.003 . 1 . . . . 94 Tyr H . 26705 1 379 . 1 1 121 121 TYR C C 13 172.851 0.000 . 1 . . . . 94 Tyr C . 26705 1 380 . 1 1 121 121 TYR CA C 13 57.069 0.014 . 1 . . . . 94 Tyr CA . 26705 1 381 . 1 1 121 121 TYR CB C 13 37.151 0.000 . 1 . . . . 94 Tyr CB . 26705 1 382 . 1 1 121 121 TYR N N 15 121.372 0.128 . 1 . . . . 94 Tyr N . 26705 1 383 . 1 1 122 122 ASP H H 1 7.455 0.002 . 1 . . . . 95 Asp H . 26705 1 384 . 1 1 122 122 ASP C C 13 175.853 0.000 . 1 . . . . 95 Asp C . 26705 1 385 . 1 1 122 122 ASP CA C 13 53.085 0.003 . 1 . . . . 95 Asp CA . 26705 1 386 . 1 1 122 122 ASP CB C 13 41.515 0.013 . 1 . . . . 95 Asp CB . 26705 1 387 . 1 1 122 122 ASP N N 15 113.838 0.046 . 1 . . . . 95 Asp N . 26705 1 388 . 1 1 123 123 SER H H 1 7.475 0.005 . 1 . . . . 96 Ser H . 26705 1 389 . 1 1 123 123 SER C C 13 174.710 0.000 . 1 . . . . 96 Ser C . 26705 1 390 . 1 1 123 123 SER CA C 13 56.098 0.000 . 1 . . . . 96 Ser CA . 26705 1 391 . 1 1 123 123 SER CB C 13 66.088 0.000 . 1 . . . . 96 Ser CB . 26705 1 392 . 1 1 123 123 SER N N 15 111.905 0.039 . 1 . . . . 96 Ser N . 26705 1 393 . 1 1 125 125 GLY C C 13 175.357 0.000 . 1 . . . . 98 Gly C . 26705 1 394 . 1 1 125 125 GLY CA C 13 46.629 0.019 . 1 . . . . 98 Gly CA . 26705 1 395 . 1 1 126 126 LEU H H 1 7.131 0.003 . 1 . . . . 99 Leu H . 26705 1 396 . 1 1 126 126 LEU C C 13 179.975 0.000 . 1 . . . . 99 Leu C . 26705 1 397 . 1 1 126 126 LEU CA C 13 56.430 0.084 . 1 . . . . 99 Leu CA . 26705 1 398 . 1 1 126 126 LEU CB C 13 42.932 0.083 . 1 . . . . 99 Leu CB . 26705 1 399 . 1 1 126 126 LEU N N 15 118.672 0.009 . 1 . . . . 99 Leu N . 26705 1 400 . 1 1 127 127 VAL H H 1 7.437 0.008 . 1 . . . . 100 Val H . 26705 1 401 . 1 1 127 127 VAL C C 13 175.887 0.000 . 1 . . . . 100 Val C . 26705 1 402 . 1 1 127 127 VAL CA C 13 65.274 0.035 . 1 . . . . 100 Val CA . 26705 1 403 . 1 1 127 127 VAL CB C 13 31.784 0.000 . 1 . . . . 100 Val CB . 26705 1 404 . 1 1 127 127 VAL N N 15 117.879 0.042 . 1 . . . . 100 Val N . 26705 1 405 . 1 1 128 128 ALA H H 1 7.070 0.004 . 1 . . . . 101 Ala H . 26705 1 406 . 1 1 128 128 ALA C C 13 176.467 0.000 . 1 . . . . 101 Ala C . 26705 1 407 . 1 1 128 128 ALA CA C 13 54.143 0.000 . 1 . . . . 101 Ala CA . 26705 1 408 . 1 1 128 128 ALA CB C 13 18.324 0.000 . 1 . . . . 101 Ala CB . 26705 1 409 . 1 1 128 128 ALA N N 15 117.460 0.025 . 1 . . . . 101 Ala N . 26705 1 410 . 1 1 129 129 ASP H H 1 7.033 0.005 . 1 . . . . 102 Asp H . 26705 1 411 . 1 1 129 129 ASP C C 13 176.331 0.000 . 1 . . . . 102 Asp C . 26705 1 412 . 1 1 129 129 ASP CA C 13 53.915 0.000 . 1 . . . . 102 Asp CA . 26705 1 413 . 1 1 129 129 ASP CB C 13 41.941 0.000 . 1 . . . . 102 Asp CB . 26705 1 414 . 1 1 129 129 ASP N N 15 114.414 0.062 . 1 . . . . 102 Asp N . 26705 1 415 . 1 1 130 130 LEU H H 1 7.353 0.004 . 1 . . . . 103 Leu H . 26705 1 416 . 1 1 130 130 LEU C C 13 175.625 0.000 . 1 . . . . 103 Leu C . 26705 1 417 . 1 1 130 130 LEU CA C 13 56.872 0.000 . 1 . . . . 103 Leu CA . 26705 1 418 . 1 1 130 130 LEU CB C 13 43.839 0.000 . 1 . . . . 103 Leu CB . 26705 1 419 . 1 1 130 130 LEU N N 15 123.152 0.022 . 1 . . . . 103 Leu N . 26705 1 420 . 1 1 131 131 THR H H 1 7.167 0.003 . 1 . . . . 104 Thr H . 26705 1 421 . 1 1 131 131 THR C C 13 175.103 0.000 . 1 . . . . 104 Thr C . 26705 1 422 . 1 1 131 131 THR CA C 13 59.215 0.045 . 1 . . . . 104 Thr CA . 26705 1 423 . 1 1 131 131 THR CB C 13 73.020 0.000 . 1 . . . . 104 Thr CB . 26705 1 424 . 1 1 131 131 THR N N 15 109.211 0.009 . 1 . . . . 104 Thr N . 26705 1 425 . 1 1 132 132 TRP H H 1 8.560 0.023 . 1 . . . . 105 Trp H . 26705 1 426 . 1 1 132 132 TRP C C 13 178.466 0.000 . 1 . . . . 105 Trp C . 26705 1 427 . 1 1 132 132 TRP CA C 13 61.063 0.028 . 1 . . . . 105 Trp CA . 26705 1 428 . 1 1 132 132 TRP CB C 13 29.389 0.000 . 1 . . . . 105 Trp CB . 26705 1 429 . 1 1 132 132 TRP N N 15 121.381 0.041 . 1 . . . . 105 Trp N . 26705 1 430 . 1 1 133 133 GLU H H 1 8.990 0.011 . 1 . . . . 106 Glu H . 26705 1 431 . 1 1 133 133 GLU C C 13 179.284 0.000 . 1 . . . . 106 Glu C . 26705 1 432 . 1 1 133 133 GLU CA C 13 60.648 0.000 . 1 . . . . 106 Glu CA . 26705 1 433 . 1 1 133 133 GLU CB C 13 28.811 0.000 . 1 . . . . 106 Glu CB . 26705 1 434 . 1 1 133 133 GLU N N 15 117.863 0.095 . 1 . . . . 106 Glu N . 26705 1 435 . 1 1 134 134 GLU H H 1 7.480 0.003 . 1 . . . . 107 Glu H . 26705 1 436 . 1 1 134 134 GLU C C 13 178.570 0.000 . 1 . . . . 107 Glu C . 26705 1 437 . 1 1 134 134 GLU CA C 13 58.621 0.041 . 1 . . . . 107 Glu CA . 26705 1 438 . 1 1 134 134 GLU CB C 13 30.958 0.000 . 1 . . . . 107 Glu CB . 26705 1 439 . 1 1 134 134 GLU N N 15 118.910 0.026 . 1 . . . . 107 Glu N . 26705 1 440 . 1 1 135 135 LEU H H 1 7.704 0.004 . 1 . . . . 108 Leu H . 26705 1 441 . 1 1 135 135 LEU C C 13 178.273 0.000 . 1 . . . . 108 Leu C . 26705 1 442 . 1 1 135 135 LEU CA C 13 58.035 0.014 . 1 . . . . 108 Leu CA . 26705 1 443 . 1 1 135 135 LEU CB C 13 41.074 0.041 . 1 . . . . 108 Leu CB . 26705 1 444 . 1 1 135 135 LEU N N 15 117.623 0.037 . 1 . . . . 108 Leu N . 26705 1 445 . 1 1 136 136 GLN H H 1 7.686 0.010 . 1 . . . . 109 Gln H . 26705 1 446 . 1 1 136 136 GLN C C 13 178.825 0.000 . 1 . . . . 109 Gln C . 26705 1 447 . 1 1 136 136 GLN CA C 13 58.713 0.000 . 1 . . . . 109 Gln CA . 26705 1 448 . 1 1 136 136 GLN CB C 13 28.481 0.000 . 1 . . . . 109 Gln CB . 26705 1 449 . 1 1 136 136 GLN N N 15 117.002 0.073 . 1 . . . . 109 Gln N . 26705 1 450 . 1 1 137 137 GLU H H 1 7.629 0.009 . 1 . . . . 110 Glu H . 26705 1 451 . 1 1 137 137 GLU C C 13 178.535 0.000 . 1 . . . . 110 Glu C . 26705 1 452 . 1 1 137 137 GLU CA C 13 58.562 0.098 . 1 . . . . 110 Glu CA . 26705 1 453 . 1 1 137 137 GLU CB C 13 29.554 0.083 . 1 . . . . 110 Glu CB . 26705 1 454 . 1 1 137 137 GLU N N 15 119.660 0.035 . 1 . . . . 110 Glu N . 26705 1 455 . 1 1 138 138 ILE H H 1 7.677 0.007 . 1 . . . . 111 Ile H . 26705 1 456 . 1 1 138 138 ILE C C 13 175.948 0.000 . 1 . . . . 111 Ile C . 26705 1 457 . 1 1 138 138 ILE CA C 13 63.128 0.036 . 1 . . . . 111 Ile CA . 26705 1 458 . 1 1 138 138 ILE CB C 13 38.679 0.041 . 1 . . . . 111 Ile CB . 26705 1 459 . 1 1 138 138 ILE N N 15 115.030 0.041 . 1 . . . . 111 Ile N . 26705 1 460 . 1 1 139 139 GLY H H 1 7.413 0.004 . 1 . . . . 112 Gly H . 26705 1 461 . 1 1 139 139 GLY CA C 13 45.439 0.061 . 1 . . . . 112 Gly CA . 26705 1 462 . 1 1 139 139 GLY N N 15 105.214 0.030 . 1 . . . . 112 Gly N . 26705 1 463 . 1 1 143 143 LEU C C 13 179.259 0.000 . 1 . . . . 116 Leu C . 26705 1 464 . 1 1 143 143 LEU CA C 13 58.758 0.050 . 1 . . . . 116 Leu CA . 26705 1 465 . 1 1 143 143 LEU CB C 13 42.881 0.000 . 1 . . . . 116 Leu CB . 26705 1 466 . 1 1 144 144 GLY H H 1 9.228 0.008 . 1 . . . . 117 Gly H . 26705 1 467 . 1 1 144 144 GLY C C 13 175.984 0.000 . 1 . . . . 117 Gly C . 26705 1 468 . 1 1 144 144 GLY CA C 13 44.927 0.013 . 1 . . . . 117 Gly CA . 26705 1 469 . 1 1 144 144 GLY N N 15 106.786 0.051 . 1 . . . . 117 Gly N . 26705 1 470 . 1 1 145 145 HIS H H 1 6.511 0.004 . 1 . . . . 118 His H . 26705 1 471 . 1 1 145 145 HIS C C 13 176.950 0.000 . 1 . . . . 118 His C . 26705 1 472 . 1 1 145 145 HIS CA C 13 56.898 0.008 . 1 . . . . 118 His CA . 26705 1 473 . 1 1 145 145 HIS CB C 13 31.123 0.000 . 1 . . . . 118 His CB . 26705 1 474 . 1 1 145 145 HIS N N 15 119.965 0.036 . 1 . . . . 118 His N . 26705 1 475 . 1 1 146 146 GLN H H 1 8.046 0.004 . 1 . . . . 119 Gln H . 26705 1 476 . 1 1 146 146 GLN C C 13 177.419 0.002 . 1 . . . . 119 Gln C . 26705 1 477 . 1 1 146 146 GLN CA C 13 59.837 0.032 . 1 . . . . 119 Gln CA . 26705 1 478 . 1 1 146 146 GLN CB C 13 28.764 0.035 . 1 . . . . 119 Gln CB . 26705 1 479 . 1 1 146 146 GLN N N 15 118.335 0.040 . 1 . . . . 119 Gln N . 26705 1 480 . 1 1 147 147 LYS H H 1 8.014 0.003 . 1 . . . . 120 Lys H . 26705 1 481 . 1 1 147 147 LYS C C 13 178.204 0.000 . 1 . . . . 120 Lys C . 26705 1 482 . 1 1 147 147 LYS CA C 13 58.756 0.052 . 1 . . . . 120 Lys CA . 26705 1 483 . 1 1 147 147 LYS CB C 13 31.454 0.000 . 1 . . . . 120 Lys CB . 26705 1 484 . 1 1 147 147 LYS N N 15 116.703 0.040 . 1 . . . . 120 Lys N . 26705 1 485 . 1 1 148 148 LYS H H 1 7.844 0.005 . 1 . . . . 121 Lys H . 26705 1 486 . 1 1 148 148 LYS C C 13 179.041 0.000 . 1 . . . . 121 Lys C . 26705 1 487 . 1 1 148 148 LYS CA C 13 61.598 0.003 . 1 . . . . 121 Lys CA . 26705 1 488 . 1 1 148 148 LYS CB C 13 32.857 0.083 . 1 . . . . 121 Lys CB . 26705 1 489 . 1 1 148 148 LYS N N 15 119.413 0.031 . 1 . . . . 121 Lys N . 26705 1 490 . 1 1 149 149 LEU H H 1 8.097 0.004 . 1 . . . . 122 Leu H . 26705 1 491 . 1 1 149 149 LEU C C 13 179.035 0.000 . 1 . . . . 122 Leu C . 26705 1 492 . 1 1 149 149 LEU CA C 13 58.586 0.000 . 1 . . . . 122 Leu CA . 26705 1 493 . 1 1 149 149 LEU CB C 13 41.997 0.000 . 1 . . . . 122 Leu CB . 26705 1 494 . 1 1 149 149 LEU N N 15 116.741 0.025 . 1 . . . . 122 Leu N . 26705 1 495 . 1 1 150 150 MET H H 1 8.132 0.004 . 1 . . . . 123 Met H . 26705 1 496 . 1 1 150 150 MET C C 13 180.574 0.000 . 1 . . . . 123 Met C . 26705 1 497 . 1 1 150 150 MET CA C 13 56.343 0.015 . 1 . . . . 123 Met CA . 26705 1 498 . 1 1 150 150 MET CB C 13 30.132 0.083 . 1 . . . . 123 Met CB . 26705 1 499 . 1 1 150 150 MET N N 15 116.035 0.040 . 1 . . . . 123 Met N . 26705 1 500 . 1 1 151 151 LEU H H 1 8.559 0.004 . 1 . . . . 124 Leu H . 26705 1 501 . 1 1 151 151 LEU C C 13 180.570 0.000 . 1 . . . . 124 Leu C . 26705 1 502 . 1 1 151 151 LEU CA C 13 58.271 0.048 . 1 . . . . 124 Leu CA . 26705 1 503 . 1 1 151 151 LEU CB C 13 41.636 0.025 . 1 . . . . 124 Leu CB . 26705 1 504 . 1 1 151 151 LEU N N 15 122.775 0.024 . 1 . . . . 124 Leu N . 26705 1 505 . 1 1 152 152 GLY H H 1 8.329 0.002 . 1 . . . . 125 Gly H . 26705 1 506 . 1 1 152 152 GLY C C 13 176.520 0.026 . 1 . . . . 125 Gly C . 26705 1 507 . 1 1 152 152 GLY CA C 13 47.983 0.040 . 1 . . . . 125 Gly CA . 26705 1 508 . 1 1 152 152 GLY N N 15 108.324 0.032 . 1 . . . . 125 Gly N . 26705 1 509 . 1 1 153 153 VAL H H 1 9.317 0.010 . 1 . . . . 126 Val H . 26705 1 510 . 1 1 153 153 VAL C C 13 177.877 0.000 . 1 . . . . 126 Val C . 26705 1 511 . 1 1 153 153 VAL CA C 13 67.822 0.036 . 1 . . . . 126 Val CA . 26705 1 512 . 1 1 153 153 VAL CB C 13 32.376 0.069 . 1 . . . . 126 Val CB . 26705 1 513 . 1 1 153 153 VAL N N 15 127.606 0.039 . 1 . . . . 126 Val N . 26705 1 514 . 1 1 154 154 LYS H H 1 8.378 0.006 . 1 . . . . 127 Lys H . 26705 1 515 . 1 1 154 154 LYS C C 13 179.287 0.003 . 1 . . . . 127 Lys C . 26705 1 516 . 1 1 154 154 LYS CA C 13 59.287 0.091 . 1 . . . . 127 Lys CA . 26705 1 517 . 1 1 154 154 LYS CB C 13 31.949 0.000 . 1 . . . . 127 Lys CB . 26705 1 518 . 1 1 154 154 LYS N N 15 119.793 0.052 . 1 . . . . 127 Lys N . 26705 1 519 . 1 1 155 155 ARG H H 1 7.694 0.005 . 1 . . . . 128 Arg H . 26705 1 520 . 1 1 155 155 ARG C C 13 177.684 0.000 . 1 . . . . 128 Arg C . 26705 1 521 . 1 1 155 155 ARG CA C 13 57.548 0.000 . 1 . . . . 128 Arg CA . 26705 1 522 . 1 1 155 155 ARG CB C 13 28.894 0.000 . 1 . . . . 128 Arg CB . 26705 1 523 . 1 1 155 155 ARG N N 15 119.432 0.074 . 1 . . . . 128 Arg N . 26705 1 524 . 1 1 156 156 LEU H H 1 7.924 0.020 . 1 . . . . 129 Leu H . 26705 1 525 . 1 1 156 156 LEU C C 13 178.760 0.000 . 1 . . . . 129 Leu C . 26705 1 526 . 1 1 156 156 LEU CA C 13 58.138 0.000 . 1 . . . . 129 Leu CA . 26705 1 527 . 1 1 156 156 LEU CB C 13 41.776 0.000 . 1 . . . . 129 Leu CB . 26705 1 528 . 1 1 156 156 LEU N N 15 119.278 0.086 . 1 . . . . 129 Leu N . 26705 1 529 . 1 1 157 157 ALA H H 1 8.044 0.003 . 1 . . . . 130 Ala H . 26705 1 530 . 1 1 157 157 ALA C C 13 180.795 0.000 . 1 . . . . 130 Ala C . 26705 1 531 . 1 1 157 157 ALA CA C 13 58.138 0.000 . 1 . . . . 130 Ala CA . 26705 1 532 . 1 1 157 157 ALA CB C 13 17.663 0.000 . 1 . . . . 130 Ala CB . 26705 1 533 . 1 1 157 157 ALA N N 15 120.075 0.031 . 1 . . . . 130 Ala N . 26705 1 534 . 1 1 158 158 GLU H H 1 7.936 0.004 . 1 . . . . 131 Glu H . 26705 1 535 . 1 1 158 158 GLU C C 13 179.767 0.000 . 1 . . . . 131 Glu C . 26705 1 536 . 1 1 158 158 GLU CA C 13 59.201 0.000 . 1 . . . . 131 Glu CA . 26705 1 537 . 1 1 158 158 GLU CB C 13 29.943 0.059 . 1 . . . . 131 Glu CB . 26705 1 538 . 1 1 158 158 GLU N N 15 119.203 0.061 . 1 . . . . 131 Glu N . 26705 1 539 . 1 1 159 159 LEU H H 1 8.208 0.005 . 1 . . . . 132 Leu H . 26705 1 540 . 1 1 159 159 LEU C C 13 180.000 0.000 . 1 . . . . 132 Leu C . 26705 1 541 . 1 1 159 159 LEU CA C 13 57.383 0.000 . 1 . . . . 132 Leu CA . 26705 1 542 . 1 1 159 159 LEU CB C 13 43.256 0.000 . 1 . . . . 132 Leu CB . 26705 1 543 . 1 1 159 159 LEU N N 15 120.336 0.039 . 1 . . . . 132 Leu N . 26705 1 544 . 1 1 160 160 ARG H H 1 8.239 0.016 . 1 . . . . 133 Arg H . 26705 1 545 . 1 1 160 160 ARG C C 13 177.897 0.000 . 1 . . . . 133 Arg C . 26705 1 546 . 1 1 160 160 ARG CA C 13 58.878 0.000 . 1 . . . . 133 Arg CA . 26705 1 547 . 1 1 160 160 ARG CB C 13 30.075 0.000 . 1 . . . . 133 Arg CB . 26705 1 548 . 1 1 160 160 ARG N N 15 119.736 0.019 . 1 . . . . 133 Arg N . 26705 1 549 . 1 1 161 161 ARG H H 1 7.639 0.003 . 1 . . . . 134 Arg H . 26705 1 550 . 1 1 161 161 ARG C C 13 177.904 0.000 . 1 . . . . 134 Arg C . 26705 1 551 . 1 1 161 161 ARG CA C 13 57.990 0.000 . 1 . . . . 134 Arg CA . 26705 1 552 . 1 1 161 161 ARG CB C 13 30.075 0.000 . 1 . . . . 134 Arg CB . 26705 1 553 . 1 1 161 161 ARG N N 15 118.412 0.010 . 1 . . . . 134 Arg N . 26705 1 554 . 1 1 162 162 GLY C C 13 174.755 0.000 . 1 . . . . 135 Gly C . 26705 1 555 . 1 1 162 162 GLY CA C 13 45.913 0.000 . 1 . . . . 135 Gly CA . 26705 1 556 . 1 1 163 163 LEU H H 1 7.668 0.004 . 1 . . . . 136 Leu H . 26705 1 557 . 1 1 163 163 LEU C C 13 177.877 0.000 . 1 . . . . 136 Leu C . 26705 1 558 . 1 1 163 163 LEU CA C 13 55.814 0.000 . 1 . . . . 136 Leu CA . 26705 1 559 . 1 1 163 163 LEU CB C 13 42.354 0.000 . 1 . . . . 136 Leu CB . 26705 1 560 . 1 1 163 163 LEU N N 15 120.921 0.022 . 1 . . . . 136 Leu N . 26705 1 561 . 1 1 164 164 LEU H H 1 7.877 0.003 . 1 . . . . 137 Leu H . 26705 1 562 . 1 1 164 164 LEU C C 13 177.521 0.000 . 1 . . . . 137 Leu C . 26705 1 563 . 1 1 164 164 LEU CA C 13 55.146 0.000 . 1 . . . . 137 Leu CA . 26705 1 564 . 1 1 164 164 LEU CB C 13 42.193 0.000 . 1 . . . . 137 Leu CB . 26705 1 565 . 1 1 164 164 LEU N N 15 120.739 0.066 . 1 . . . . 137 Leu N . 26705 1 566 . 1 1 165 165 GLN H H 1 8.082 0.006 . 1 . . . . 138 Gln H . 26705 1 567 . 1 1 165 165 GLN C C 13 176.416 0.000 . 1 . . . . 138 Gln C . 26705 1 568 . 1 1 165 165 GLN CA C 13 56.124 0.000 . 1 . . . . 138 Gln CA . 26705 1 569 . 1 1 165 165 GLN CB C 13 29.306 0.000 . 1 . . . . 138 Gln CB . 26705 1 570 . 1 1 165 165 GLN N N 15 119.790 0.126 . 1 . . . . 138 Gln N . 26705 1 571 . 1 1 166 166 GLY C C 13 173.992 0.000 . 1 . . . . 139 Gly C . 26705 1 572 . 1 1 166 166 GLY CA C 13 45.169 0.000 . 1 . . . . 139 Gly CA . 26705 1 573 . 1 1 167 167 GLU H H 1 8.137 0.008 . 1 . . . . 140 Glu H . 26705 1 574 . 1 1 167 167 GLU C C 13 176.069 0.000 . 1 . . . . 140 Glu C . 26705 1 575 . 1 1 167 167 GLU CA C 13 56.445 0.007 . 1 . . . . 140 Glu CA . 26705 1 576 . 1 1 167 167 GLU CB C 13 30.606 0.000 . 1 . . . . 140 Glu CB . 26705 1 577 . 1 1 167 167 GLU N N 15 120.644 0.011 . 1 . . . . 140 Glu N . 26705 1 578 . 1 1 168 168 ALA H H 1 8.202 0.004 . 1 . . . . 141 Ala H . 26705 1 579 . 1 1 168 168 ALA C C 13 177.349 0.000 . 1 . . . . 141 Ala C . 26705 1 580 . 1 1 168 168 ALA CA C 13 52.221 0.000 . 1 . . . . 141 Ala CA . 26705 1 581 . 1 1 168 168 ALA CB C 13 19.308 0.000 . 1 . . . . 141 Ala CB . 26705 1 582 . 1 1 168 168 ALA N N 15 124.723 0.000 . 1 . . . . 141 Ala N . 26705 1 583 . 1 1 169 169 LEU H H 1 8.124 0.002 . 1 . . . . 142 Leu H . 26705 1 584 . 1 1 169 169 LEU C C 13 177.349 0.000 . 1 . . . . 142 Leu C . 26705 1 585 . 1 1 169 169 LEU CA C 13 55.146 0.000 . 1 . . . . 142 Leu CA . 26705 1 586 . 1 1 169 169 LEU CB C 13 42.618 0.000 . 1 . . . . 142 Leu CB . 26705 1 587 . 1 1 169 169 LEU N N 15 121.666 0.000 . 1 . . . . 142 Leu N . 26705 1 588 . 1 1 171 171 GLU N N 15 127.686 0.000 . 1 . . . . 144 Glu N . 26705 1 stop_ save_