data_52384 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52384 _Entry.Title ; Chemical shift assignments of a de novo designed 12 stranded transmembrane beta barrel ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-02 _Entry.Accession_date 2024-04-02 _Entry.Last_release_date 2024-04-03 _Entry.Original_release_date 2024-04-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Thomas Muntener . . . . 52384 2 Sebastian Hiller . . . . 52384 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52384 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 194 52384 '15N chemical shifts' 103 52384 '1H chemical shifts' 181 52384 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 . . 2024-07-22 . original BMRB . 52384 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52384 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39024453 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Sculpting conducting nanopore size and shape through de novo protein design ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 385 _Citation.Journal_issue 6706 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _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 282 _Citation.Page_last 288 _Citation.Year 2024 _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 Samuel Berhanu . . . . 52384 1 2 Sagardip Majumder . . . . 52384 1 3 Thomas Muntener . . . . 52384 1 4 James Whitehouse . . . . 52384 1 5 Carolin Berner . . . . 52384 1 6 Asim Bera . K. . . 52384 1 7 Alex Kang . . . . 52384 1 8 Binyong Liang . . . . 52384 1 9 'G Nasir' Khan . . . . 52384 1 10 Banumathi Sankaran . . . . 52384 1 11 Lukas Tamm . K. . . 52384 1 12 David Brockwell . J. . . 52384 1 13 Sebastian Hiller . . . . 52384 1 14 Sheena Radford . E. . . 52384 1 15 David Baker . . . . 52384 1 16 Anastassia Vorobieva . A. . . 52384 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52384 _Assembly.ID 1 _Assembly.Name TMB12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 TMB112 1 $entity_1 . . yes native no no . . . 52384 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52384 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; QDKPGSAKAGGWTTYNTDNT FKGGSYAKYVLSPNLALKGE YEWNNSSLNSFKAGAEYVAT PYLKTEVMTEYNTDNTFRVT VVTEGRYPVDPNLELFPGGW YTWNNSSLNKGAPYTRAEYK LTPDLKLLSQVVYNTDNTFK FDTGLEYKLSPNLKVKFEYG WNNSSLNEFTVQFEYDLSS ; _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 179 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _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 . GLN . 52384 1 2 . ASP . 52384 1 3 . LYS . 52384 1 4 . PRO . 52384 1 5 . GLY . 52384 1 6 . SER . 52384 1 7 . ALA . 52384 1 8 . LYS . 52384 1 9 . ALA . 52384 1 10 . GLY . 52384 1 11 . GLY . 52384 1 12 . TRP . 52384 1 13 . THR . 52384 1 14 . THR . 52384 1 15 . TYR . 52384 1 16 . ASN . 52384 1 17 . THR . 52384 1 18 . ASP . 52384 1 19 . ASN . 52384 1 20 . THR . 52384 1 21 . PHE . 52384 1 22 . LYS . 52384 1 23 . GLY . 52384 1 24 . GLY . 52384 1 25 . SER . 52384 1 26 . TYR . 52384 1 27 . ALA . 52384 1 28 . LYS . 52384 1 29 . TYR . 52384 1 30 . VAL . 52384 1 31 . LEU . 52384 1 32 . SER . 52384 1 33 . PRO . 52384 1 34 . ASN . 52384 1 35 . LEU . 52384 1 36 . ALA . 52384 1 37 . LEU . 52384 1 38 . LYS . 52384 1 39 . GLY . 52384 1 40 . GLU . 52384 1 41 . TYR . 52384 1 42 . GLU . 52384 1 43 . TRP . 52384 1 44 . ASN . 52384 1 45 . ASN . 52384 1 46 . SER . 52384 1 47 . SER . 52384 1 48 . LEU . 52384 1 49 . ASN . 52384 1 50 . SER . 52384 1 51 . PHE . 52384 1 52 . LYS . 52384 1 53 . ALA . 52384 1 54 . GLY . 52384 1 55 . ALA . 52384 1 56 . GLU . 52384 1 57 . TYR . 52384 1 58 . VAL . 52384 1 59 . ALA . 52384 1 60 . THR . 52384 1 61 . PRO . 52384 1 62 . TYR . 52384 1 63 . LEU . 52384 1 64 . LYS . 52384 1 65 . THR . 52384 1 66 . GLU . 52384 1 67 . VAL . 52384 1 68 . MET . 52384 1 69 . THR . 52384 1 70 . GLU . 52384 1 71 . TYR . 52384 1 72 . ASN . 52384 1 73 . THR . 52384 1 74 . ASP . 52384 1 75 . ASN . 52384 1 76 . THR . 52384 1 77 . PHE . 52384 1 78 . ARG . 52384 1 79 . VAL . 52384 1 80 . THR . 52384 1 81 . VAL . 52384 1 82 . VAL . 52384 1 83 . THR . 52384 1 84 . GLU . 52384 1 85 . GLY . 52384 1 86 . ARG . 52384 1 87 . TYR . 52384 1 88 . PRO . 52384 1 89 . VAL . 52384 1 90 . ASP . 52384 1 91 . PRO . 52384 1 92 . ASN . 52384 1 93 . LEU . 52384 1 94 . GLU . 52384 1 95 . LEU . 52384 1 96 . PHE . 52384 1 97 . PRO . 52384 1 98 . GLY . 52384 1 99 . GLY . 52384 1 100 . TRP . 52384 1 101 . TYR . 52384 1 102 . THR . 52384 1 103 . TRP . 52384 1 104 . ASN . 52384 1 105 . ASN . 52384 1 106 . SER . 52384 1 107 . SER . 52384 1 108 . LEU . 52384 1 109 . ASN . 52384 1 110 . LYS . 52384 1 111 . GLY . 52384 1 112 . ALA . 52384 1 113 . PRO . 52384 1 114 . TYR . 52384 1 115 . THR . 52384 1 116 . ARG . 52384 1 117 . ALA . 52384 1 118 . GLU . 52384 1 119 . TYR . 52384 1 120 . LYS . 52384 1 121 . LEU . 52384 1 122 . THR . 52384 1 123 . PRO . 52384 1 124 . ASP . 52384 1 125 . LEU . 52384 1 126 . LYS . 52384 1 127 . LEU . 52384 1 128 . LEU . 52384 1 129 . SER . 52384 1 130 . GLN . 52384 1 131 . VAL . 52384 1 132 . VAL . 52384 1 133 . TYR . 52384 1 134 . ASN . 52384 1 135 . THR . 52384 1 136 . ASP . 52384 1 137 . ASN . 52384 1 138 . THR . 52384 1 139 . PHE . 52384 1 140 . LYS . 52384 1 141 . PHE . 52384 1 142 . ASP . 52384 1 143 . THR . 52384 1 144 . GLY . 52384 1 145 . LEU . 52384 1 146 . GLU . 52384 1 147 . TYR . 52384 1 148 . LYS . 52384 1 149 . LEU . 52384 1 150 . SER . 52384 1 151 . PRO . 52384 1 152 . ASN . 52384 1 153 . LEU . 52384 1 154 . LYS . 52384 1 155 . VAL . 52384 1 156 . LYS . 52384 1 157 . PHE . 52384 1 158 . GLU . 52384 1 159 . TYR . 52384 1 160 . GLY . 52384 1 161 . TRP . 52384 1 162 . ASN . 52384 1 163 . ASN . 52384 1 164 . SER . 52384 1 165 . SER . 52384 1 166 . LEU . 52384 1 167 . ASN . 52384 1 168 . GLU . 52384 1 169 . PHE . 52384 1 170 . THR . 52384 1 171 . VAL . 52384 1 172 . GLN . 52384 1 173 . PHE . 52384 1 174 . GLU . 52384 1 175 . TYR . 52384 1 176 . ASP . 52384 1 177 . LEU . 52384 1 178 . SER . 52384 1 179 . SER . 52384 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 . GLN 1 1 52384 1 . ASP 2 2 52384 1 . LYS 3 3 52384 1 . PRO 4 4 52384 1 . GLY 5 5 52384 1 . SER 6 6 52384 1 . ALA 7 7 52384 1 . LYS 8 8 52384 1 . ALA 9 9 52384 1 . GLY 10 10 52384 1 . GLY 11 11 52384 1 . TRP 12 12 52384 1 . THR 13 13 52384 1 . THR 14 14 52384 1 . TYR 15 15 52384 1 . ASN 16 16 52384 1 . THR 17 17 52384 1 . ASP 18 18 52384 1 . ASN 19 19 52384 1 . THR 20 20 52384 1 . PHE 21 21 52384 1 . LYS 22 22 52384 1 . GLY 23 23 52384 1 . GLY 24 24 52384 1 . SER 25 25 52384 1 . TYR 26 26 52384 1 . ALA 27 27 52384 1 . LYS 28 28 52384 1 . TYR 29 29 52384 1 . VAL 30 30 52384 1 . LEU 31 31 52384 1 . SER 32 32 52384 1 . PRO 33 33 52384 1 . ASN 34 34 52384 1 . LEU 35 35 52384 1 . ALA 36 36 52384 1 . LEU 37 37 52384 1 . LYS 38 38 52384 1 . GLY 39 39 52384 1 . GLU 40 40 52384 1 . TYR 41 41 52384 1 . GLU 42 42 52384 1 . TRP 43 43 52384 1 . ASN 44 44 52384 1 . ASN 45 45 52384 1 . SER 46 46 52384 1 . SER 47 47 52384 1 . LEU 48 48 52384 1 . ASN 49 49 52384 1 . SER 50 50 52384 1 . PHE 51 51 52384 1 . LYS 52 52 52384 1 . ALA 53 53 52384 1 . GLY 54 54 52384 1 . ALA 55 55 52384 1 . GLU 56 56 52384 1 . TYR 57 57 52384 1 . VAL 58 58 52384 1 . ALA 59 59 52384 1 . THR 60 60 52384 1 . PRO 61 61 52384 1 . TYR 62 62 52384 1 . LEU 63 63 52384 1 . LYS 64 64 52384 1 . THR 65 65 52384 1 . GLU 66 66 52384 1 . VAL 67 67 52384 1 . MET 68 68 52384 1 . THR 69 69 52384 1 . GLU 70 70 52384 1 . TYR 71 71 52384 1 . ASN 72 72 52384 1 . THR 73 73 52384 1 . ASP 74 74 52384 1 . ASN 75 75 52384 1 . THR 76 76 52384 1 . PHE 77 77 52384 1 . ARG 78 78 52384 1 . VAL 79 79 52384 1 . THR 80 80 52384 1 . VAL 81 81 52384 1 . VAL 82 82 52384 1 . THR 83 83 52384 1 . GLU 84 84 52384 1 . GLY 85 85 52384 1 . ARG 86 86 52384 1 . TYR 87 87 52384 1 . PRO 88 88 52384 1 . VAL 89 89 52384 1 . ASP 90 90 52384 1 . PRO 91 91 52384 1 . ASN 92 92 52384 1 . LEU 93 93 52384 1 . GLU 94 94 52384 1 . LEU 95 95 52384 1 . PHE 96 96 52384 1 . PRO 97 97 52384 1 . GLY 98 98 52384 1 . GLY 99 99 52384 1 . TRP 100 100 52384 1 . TYR 101 101 52384 1 . THR 102 102 52384 1 . TRP 103 103 52384 1 . ASN 104 104 52384 1 . ASN 105 105 52384 1 . SER 106 106 52384 1 . SER 107 107 52384 1 . LEU 108 108 52384 1 . ASN 109 109 52384 1 . LYS 110 110 52384 1 . GLY 111 111 52384 1 . ALA 112 112 52384 1 . PRO 113 113 52384 1 . TYR 114 114 52384 1 . THR 115 115 52384 1 . ARG 116 116 52384 1 . ALA 117 117 52384 1 . GLU 118 118 52384 1 . TYR 119 119 52384 1 . LYS 120 120 52384 1 . LEU 121 121 52384 1 . THR 122 122 52384 1 . PRO 123 123 52384 1 . ASP 124 124 52384 1 . LEU 125 125 52384 1 . LYS 126 126 52384 1 . LEU 127 127 52384 1 . LEU 128 128 52384 1 . SER 129 129 52384 1 . GLN 130 130 52384 1 . VAL 131 131 52384 1 . VAL 132 132 52384 1 . TYR 133 133 52384 1 . ASN 134 134 52384 1 . THR 135 135 52384 1 . ASP 136 136 52384 1 . ASN 137 137 52384 1 . THR 138 138 52384 1 . PHE 139 139 52384 1 . LYS 140 140 52384 1 . PHE 141 141 52384 1 . ASP 142 142 52384 1 . THR 143 143 52384 1 . GLY 144 144 52384 1 . LEU 145 145 52384 1 . GLU 146 146 52384 1 . TYR 147 147 52384 1 . LYS 148 148 52384 1 . LEU 149 149 52384 1 . SER 150 150 52384 1 . PRO 151 151 52384 1 . ASN 152 152 52384 1 . LEU 153 153 52384 1 . LYS 154 154 52384 1 . VAL 155 155 52384 1 . LYS 156 156 52384 1 . PHE 157 157 52384 1 . GLU 158 158 52384 1 . TYR 159 159 52384 1 . GLY 160 160 52384 1 . TRP 161 161 52384 1 . ASN 162 162 52384 1 . ASN 163 163 52384 1 . SER 164 164 52384 1 . SER 165 165 52384 1 . LEU 166 166 52384 1 . ASN 167 167 52384 1 . GLU 168 168 52384 1 . PHE 169 169 52384 1 . THR 170 170 52384 1 . VAL 171 171 52384 1 . GLN 172 172 52384 1 . PHE 173 173 52384 1 . GLU 174 174 52384 1 . TYR 175 175 52384 1 . ASP 176 176 52384 1 . LEU 177 177 52384 1 . SER 178 178 52384 1 . SER 179 179 52384 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52384 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 52384 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52384 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET29b . . . 52384 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52384 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 TMB12 '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 600 200 1000 uM . . . . 52384 1 2 D2O 'natural abundance' . . . . . . 7.5 5 10 % . . . . 52384 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52384 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52384 1 5 LDAO 'natural abundance' . . . . . . 15 . . mM . . . . 52384 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52384 _Sample.ID 2 _Sample.Name 'Sample 2' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 TMB12 '[U-15N; U-2H; 99% 1HD-Ile,Leu; 99% 1HG-Val; 99% Ala; 99% Met]' . . 1 $entity_1 . . 600 200 1000 uM . . . . 52384 2 2 D2O 'natural abundance' . . . . . . 7.5 5 10 % . . . . 52384 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52384 2 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52384 2 5 LDAO [U-2H] . . . . . . 15 . . mM . . . . 52384 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 52384 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard Conditions' _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' 20 . mM 52384 1 pH 6.8 . pH 52384 1 pressure 1 . atm 52384 1 temperature 298 . K 52384 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52384 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52384 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52384 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52384 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52384 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52384 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52384 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Avance Neo 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52384 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Avance III 700' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52384 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52384 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52384 1 3 '2D 1H-15N TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52384 1 4 '2D 1H-13C HSQC aliphatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52384 1 5 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52384 1 6 '3D 1H-13C NOESY aliphatic' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52384 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52384 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Standard _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 . . . . . 52384 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52384 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52384 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52384 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name default _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 52384 1 2 '3D HNCA' . . . 52384 1 3 '2D 1H-15N TROSY' . . . 52384 1 4 '2D 1H-13C HSQC aliphatic' . . . 52384 1 5 '3D 1H-15N NOESY' . . . 52384 1 6 '3D 1H-13C NOESY aliphatic' . . . 52384 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 $software_1 . . 52384 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 5 5 GLY H H 1 8.898826563 0.003673833369 . . . . . . . 5 GLY H . 52384 1 2 . 1 . 1 5 5 GLY CA C 13 45.06195368 . . . . . . . . 5 GLY CA . 52384 1 3 . 1 . 1 5 5 GLY N N 15 113.6547683 0.02005411392 . . . . . . . 5 GLY N . 52384 1 4 . 1 . 1 6 6 SER CA C 13 59.48361143 . . . . . . . . 6 SER CA . 52384 1 5 . 1 . 1 6 6 SER CB C 13 64.3697151 . . . . . . . . 6 SER CB . 52384 1 6 . 1 . 1 7 7 ALA H H 1 8.204340084 0.01760493881 . . . . . . . 7 ALA H . 52384 1 7 . 1 . 1 7 7 ALA HB1 H 1 1.405358011 0.004705494775 . . . . . . . 7 ALA HB . 52384 1 8 . 1 . 1 7 7 ALA HB2 H 1 1.405358011 0.004705494775 . . . . . . . 7 ALA HB . 52384 1 9 . 1 . 1 7 7 ALA HB3 H 1 1.405358011 0.004705494775 . . . . . . . 7 ALA HB . 52384 1 10 . 1 . 1 7 7 ALA CA C 13 51.22886836 . . . . . . . . 7 ALA CA . 52384 1 11 . 1 . 1 7 7 ALA CB C 13 23.81521019 0.0303202243 . . . . . . . 7 ALA CB . 52384 1 12 . 1 . 1 7 7 ALA N N 15 123.1374492 0.0190375505 . . . . . . . 7 ALA N . 52384 1 13 . 1 . 1 8 8 LYS H H 1 8.69927708 0.01907585714 . . . . . . . 8 LYS H . 52384 1 14 . 1 . 1 8 8 LYS CA C 13 54.65004022 . . . . . . . . 8 LYS CA . 52384 1 15 . 1 . 1 8 8 LYS CB C 13 37.55687873 . . . . . . . . 8 LYS CB . 52384 1 16 . 1 . 1 8 8 LYS N N 15 118.8873878 0.1278010499 . . . . . . . 8 LYS N . 52384 1 17 . 1 . 1 9 9 ALA H H 1 8.812028453 0.007779714982 . . . . . . . 9 ALA H . 52384 1 18 . 1 . 1 9 9 ALA HB1 H 1 1.248897059 0.00811344286 . . . . . . . 9 ALA HB . 52384 1 19 . 1 . 1 9 9 ALA HB2 H 1 1.248897059 0.00811344286 . . . . . . . 9 ALA HB . 52384 1 20 . 1 . 1 9 9 ALA HB3 H 1 1.248897059 0.00811344286 . . . . . . . 9 ALA HB . 52384 1 21 . 1 . 1 9 9 ALA CA C 13 51.28204757 0.1026366655 . . . . . . . 9 ALA CA . 52384 1 22 . 1 . 1 9 9 ALA CB C 13 23.16210027 0.0220042113 . . . . . . . 9 ALA CB . 52384 1 23 . 1 . 1 9 9 ALA N N 15 121.587006 0.1013297286 . . . . . . . 9 ALA N . 52384 1 24 . 1 . 1 10 10 GLY H H 1 7.813178243 0.01504318836 . . . . . . . 10 GLY H . 52384 1 25 . 1 . 1 10 10 GLY CA C 13 46.1797525 . . . . . . . . 10 GLY CA . 52384 1 26 . 1 . 1 10 10 GLY N N 15 106.7284965 0.02983325247 . . . . . . . 10 GLY N . 52384 1 27 . 1 . 1 11 11 GLY H H 1 7.747361673 0.01596340517 . . . . . . . 11 GLY H . 52384 1 28 . 1 . 1 11 11 GLY CA C 13 45.93846271 . . . . . . . . 11 GLY CA . 52384 1 29 . 1 . 1 11 11 GLY N N 15 104.9549261 0.1659396113 . . . . . . . 11 GLY N . 52384 1 30 . 1 . 1 12 12 TRP H H 1 8.602986737 0.002155185989 . . . . . . . 12 TRP H . 52384 1 31 . 1 . 1 12 12 TRP N N 15 118.2238257 0.01411507779 . . . . . . . 12 TRP N . 52384 1 32 . 1 . 1 13 13 THR H H 1 8.989926742 0.006965355406 . . . . . . . 13 THR H . 52384 1 33 . 1 . 1 13 13 THR CA C 13 62.66779677 . . . . . . . . 13 THR CA . 52384 1 34 . 1 . 1 13 13 THR CB C 13 72.85920608 . . . . . . . . 13 THR CB . 52384 1 35 . 1 . 1 13 13 THR N N 15 114.8414844 0.0855455115 . . . . . . . 13 THR N . 52384 1 36 . 1 . 1 14 14 THR H H 1 9.287973698 0.05007365823 . . . . . . . 14 THR H . 52384 1 37 . 1 . 1 14 14 THR CA C 13 62.42843351 . . . . . . . . 14 THR CA . 52384 1 38 . 1 . 1 14 14 THR CB C 13 73.02538262 . . . . . . . . 14 THR CB . 52384 1 39 . 1 . 1 14 14 THR N N 15 124.5308234 0.09662979206 . . . . . . . 14 THR N . 52384 1 40 . 1 . 1 15 15 TYR H H 1 9.550810236 0.0140684433 . . . . . . . 15 TYR H . 52384 1 41 . 1 . 1 15 15 TYR CA C 13 56.69577357 . . . . . . . . 15 TYR CA . 52384 1 42 . 1 . 1 15 15 TYR CB C 13 42.69658383 . . . . . . . . 15 TYR CB . 52384 1 43 . 1 . 1 15 15 TYR N N 15 127.7697381 0.05571265153 . . . . . . . 15 TYR N . 52384 1 44 . 1 . 1 22 22 LYS H H 1 8.619341819 0.02176915193 . . . . . . . 22 LYS H . 52384 1 45 . 1 . 1 22 22 LYS CA C 13 54.8346927 . . . . . . . . 22 LYS CA . 52384 1 46 . 1 . 1 22 22 LYS CB C 13 36.34268617 . . . . . . . . 22 LYS CB . 52384 1 47 . 1 . 1 22 22 LYS N N 15 119.2215436 0.2296471626 . . . . . . . 22 LYS N . 52384 1 48 . 1 . 1 24 24 GLY H H 1 6.708885931 0.004069206061 . . . . . . . 24 GLY H . 52384 1 49 . 1 . 1 24 24 GLY CA C 13 46.31280406 . . . . . . . . 24 GLY CA . 52384 1 50 . 1 . 1 24 24 GLY N N 15 103.7842996 0.07271067342 . . . . . . . 24 GLY N . 52384 1 51 . 1 . 1 26 26 TYR H H 1 8.534263888 0.01726752325 . . . . . . . 26 TYR H . 52384 1 52 . 1 . 1 26 26 TYR CA C 13 56.78486555 . . . . . . . . 26 TYR CA . 52384 1 53 . 1 . 1 26 26 TYR CB C 13 42.73032527 . . . . . . . . 26 TYR CB . 52384 1 54 . 1 . 1 26 26 TYR N N 15 120.421377 0.1164913038 . . . . . . . 26 TYR N . 52384 1 55 . 1 . 1 27 27 ALA H H 1 8.915076635 0.02059975417 . . . . . . . 27 ALA H . 52384 1 56 . 1 . 1 27 27 ALA HB1 H 1 1.262874897 0.009478047248 . . . . . . . 27 ALA HB . 52384 1 57 . 1 . 1 27 27 ALA HB2 H 1 1.262874897 0.009478047248 . . . . . . . 27 ALA HB . 52384 1 58 . 1 . 1 27 27 ALA HB3 H 1 1.262874897 0.009478047248 . . . . . . . 27 ALA HB . 52384 1 59 . 1 . 1 27 27 ALA CA C 13 51.56109034 . . . . . . . . 27 ALA CA . 52384 1 60 . 1 . 1 27 27 ALA CB C 13 23.19178288 0.04915994877 . . . . . . . 27 ALA CB . 52384 1 61 . 1 . 1 27 27 ALA N N 15 118.7576303 0.06277297999 . . . . . . . 27 ALA N . 52384 1 62 . 1 . 1 28 28 LYS H H 1 9.039705239 0.02143383209 . . . . . . . 28 LYS H . 52384 1 63 . 1 . 1 28 28 LYS CA C 13 55.67545136 . . . . . . . . 28 LYS CA . 52384 1 64 . 1 . 1 28 28 LYS CB C 13 37.2429143 . . . . . . . . 28 LYS CB . 52384 1 65 . 1 . 1 28 28 LYS N N 15 121.2310288 0.03227381218 . . . . . . . 28 LYS N . 52384 1 66 . 1 . 1 30 30 VAL H H 1 8.209285827 0.02598176158 . . . . . . . 30 VAL H . 52384 1 67 . 1 . 1 30 30 VAL HG11 H 1 0.6058789473 0.004668866993 . . . . . . . 30 VAL HG1 . 52384 1 68 . 1 . 1 30 30 VAL HG12 H 1 0.6058789473 0.004668866993 . . . . . . . 30 VAL HG1 . 52384 1 69 . 1 . 1 30 30 VAL HG13 H 1 0.6058789473 0.004668866993 . . . . . . . 30 VAL HG1 . 52384 1 70 . 1 . 1 30 30 VAL CA C 13 63.91514045 . . . . . . . . 30 VAL CA . 52384 1 71 . 1 . 1 30 30 VAL CB C 13 30.99266239 . . . . . . . . 30 VAL CB . 52384 1 72 . 1 . 1 30 30 VAL CG1 C 13 21.35910029 0.003618281651 . . . . . . . 30 VAL CG1 . 52384 1 73 . 1 . 1 30 30 VAL N N 15 129.29238 0.1150514527 . . . . . . . 30 VAL N . 52384 1 74 . 1 . 1 31 31 LEU HD11 H 1 0.8423602616 0.001353908127 . . . . . . . 31 LEU HD1 . 52384 1 75 . 1 . 1 31 31 LEU HD12 H 1 0.8423602616 0.001353908127 . . . . . . . 31 LEU HD1 . 52384 1 76 . 1 . 1 31 31 LEU HD13 H 1 0.8423602616 0.001353908127 . . . . . . . 31 LEU HD1 . 52384 1 77 . 1 . 1 31 31 LEU CD1 C 13 21.25066354 0.00527926742 . . . . . . . 31 LEU CD1 . 52384 1 78 . 1 . 1 35 35 LEU HD11 H 1 1.04799152 0.001403728599 . . . . . . . 35 LEU HD1 . 52384 1 79 . 1 . 1 35 35 LEU HD12 H 1 1.04799152 0.001403728599 . . . . . . . 35 LEU HD1 . 52384 1 80 . 1 . 1 35 35 LEU HD13 H 1 1.04799152 0.001403728599 . . . . . . . 35 LEU HD1 . 52384 1 81 . 1 . 1 35 35 LEU CD1 C 13 21.58234537 0.003764820449 . . . . . . . 35 LEU CD1 . 52384 1 82 . 1 . 1 36 36 ALA H H 1 9.006445681 0.01115672847 . . . . . . . 36 ALA H . 52384 1 83 . 1 . 1 36 36 ALA HB1 H 1 1.223713227 0.001065719503 . . . . . . . 36 ALA HB . 52384 1 84 . 1 . 1 36 36 ALA HB2 H 1 1.223713227 0.001065719503 . . . . . . . 36 ALA HB . 52384 1 85 . 1 . 1 36 36 ALA HB3 H 1 1.223713227 0.001065719503 . . . . . . . 36 ALA HB . 52384 1 86 . 1 . 1 36 36 ALA CA C 13 50.71801898 . . . . . . . . 36 ALA CA . 52384 1 87 . 1 . 1 36 36 ALA CB C 13 22.99125286 0.05308649685 . . . . . . . 36 ALA CB . 52384 1 88 . 1 . 1 36 36 ALA N N 15 127.4166198 0.1690626889 . . . . . . . 36 ALA N . 52384 1 89 . 1 . 1 37 37 LEU H H 1 9.098739439 0.01985147867 . . . . . . . 37 LEU H . 52384 1 90 . 1 . 1 37 37 LEU HD11 H 1 0.8562740186 0.009411924775 . . . . . . . 37 LEU HD1 . 52384 1 91 . 1 . 1 37 37 LEU HD12 H 1 0.8562740186 0.009411924775 . . . . . . . 37 LEU HD1 . 52384 1 92 . 1 . 1 37 37 LEU HD13 H 1 0.8562740186 0.009411924775 . . . . . . . 37 LEU HD1 . 52384 1 93 . 1 . 1 37 37 LEU CA C 13 53.85399352 . . . . . . . . 37 LEU CA . 52384 1 94 . 1 . 1 37 37 LEU CB C 13 44.82225278 . . . . . . . . 37 LEU CB . 52384 1 95 . 1 . 1 37 37 LEU CD1 C 13 22.99786404 0.003319994303 . . . . . . . 37 LEU CD1 . 52384 1 96 . 1 . 1 37 37 LEU N N 15 120.8141186 0.06087670291 . . . . . . . 37 LEU N . 52384 1 97 . 1 . 1 38 38 LYS H H 1 8.618339964 0.02715297783 . . . . . . . 38 LYS H . 52384 1 98 . 1 . 1 38 38 LYS CA C 13 55.66098234 . . . . . . . . 38 LYS CA . 52384 1 99 . 1 . 1 38 38 LYS CB C 13 37.13577311 . . . . . . . . 38 LYS CB . 52384 1 100 . 1 . 1 38 38 LYS N N 15 120.985092 0.06851486044 . . . . . . . 38 LYS N . 52384 1 101 . 1 . 1 39 39 GLY H H 1 8.451411203 0.01822617283 . . . . . . . 39 GLY H . 52384 1 102 . 1 . 1 39 39 GLY CA C 13 45.03790772 . . . . . . . . 39 GLY CA . 52384 1 103 . 1 . 1 39 39 GLY N N 15 108.3873591 0.1088807444 . . . . . . . 39 GLY N . 52384 1 104 . 1 . 1 51 51 PHE H H 1 8.761069729 0.007211655751 . . . . . . . 51 PHE H . 52384 1 105 . 1 . 1 51 51 PHE N N 15 122.9338548 0.09196973972 . . . . . . . 51 PHE N . 52384 1 106 . 1 . 1 53 53 ALA H H 1 8.499353809 0.01792053104 . . . . . . . 53 ALA H . 52384 1 107 . 1 . 1 53 53 ALA HB1 H 1 1.245715825 0.00706516918 . . . . . . . 53 ALA HB . 52384 1 108 . 1 . 1 53 53 ALA HB2 H 1 1.245715825 0.00706516918 . . . . . . . 53 ALA HB . 52384 1 109 . 1 . 1 53 53 ALA HB3 H 1 1.245715825 0.00706516918 . . . . . . . 53 ALA HB . 52384 1 110 . 1 . 1 53 53 ALA CA C 13 51.24035245 . . . . . . . . 53 ALA CA . 52384 1 111 . 1 . 1 53 53 ALA CB C 13 22.54618303 0.002690672291 . . . . . . . 53 ALA CB . 52384 1 112 . 1 . 1 53 53 ALA N N 15 121.7632888 0.04951458681 . . . . . . . 53 ALA N . 52384 1 113 . 1 . 1 54 54 GLY H H 1 9.015192946 0.009587262784 . . . . . . . 54 GLY H . 52384 1 114 . 1 . 1 54 54 GLY CA C 13 47.02988798 . . . . . . . . 54 GLY CA . 52384 1 115 . 1 . 1 54 54 GLY N N 15 110.9198567 0.09242950017 . . . . . . . 54 GLY N . 52384 1 116 . 1 . 1 55 55 ALA H H 1 8.677754852 0.01689760717 . . . . . . . 55 ALA H . 52384 1 117 . 1 . 1 55 55 ALA HB1 H 1 1.164182115 0.00773769431 . . . . . . . 55 ALA HB . 52384 1 118 . 1 . 1 55 55 ALA HB2 H 1 1.164182115 0.00773769431 . . . . . . . 55 ALA HB . 52384 1 119 . 1 . 1 55 55 ALA HB3 H 1 1.164182115 0.00773769431 . . . . . . . 55 ALA HB . 52384 1 120 . 1 . 1 55 55 ALA CA C 13 50.8435418 . . . . . . . . 55 ALA CA . 52384 1 121 . 1 . 1 55 55 ALA CB C 13 23.20400521 0.01280822042 . . . . . . . 55 ALA CB . 52384 1 122 . 1 . 1 55 55 ALA N N 15 120.1166967 0.1930620054 . . . . . . . 55 ALA N . 52384 1 123 . 1 . 1 56 56 GLU H H 1 9.018099585 0.01672903179 . . . . . . . 56 GLU H . 52384 1 124 . 1 . 1 56 56 GLU CA C 13 54.83023356 . . . . . . . . 56 GLU CA . 52384 1 125 . 1 . 1 56 56 GLU CB C 13 34.22178014 . . . . . . . . 56 GLU CB . 52384 1 126 . 1 . 1 56 56 GLU N N 15 120.4907409 0.02094436806 . . . . . . . 56 GLU N . 52384 1 127 . 1 . 1 57 57 TYR H H 1 9.382866479 0.01107284298 . . . . . . . 57 TYR H . 52384 1 128 . 1 . 1 57 57 TYR CA C 13 55.40709158 . . . . . . . . 57 TYR CA . 52384 1 129 . 1 . 1 57 57 TYR CB C 13 41.8373893 . . . . . . . . 57 TYR CB . 52384 1 130 . 1 . 1 57 57 TYR N N 15 127.6308213 0.07556875186 . . . . . . . 57 TYR N . 52384 1 131 . 1 . 1 58 58 VAL H H 1 8.552618523 0.02534120946 . . . . . . . 58 VAL H . 52384 1 132 . 1 . 1 58 58 VAL CA C 13 62.267335 . . . . . . . . 58 VAL CA . 52384 1 133 . 1 . 1 58 58 VAL CB C 13 31.13248681 . . . . . . . . 58 VAL CB . 52384 1 134 . 1 . 1 58 58 VAL N N 15 131.4957078 0.07642383345 . . . . . . . 58 VAL N . 52384 1 135 . 1 . 1 59 59 ALA H H 1 7.54382015 0.0126660378 . . . . . . . 59 ALA H . 52384 1 136 . 1 . 1 59 59 ALA HB1 H 1 1.171238478 0.01096323416 . . . . . . . 59 ALA HB . 52384 1 137 . 1 . 1 59 59 ALA HB2 H 1 1.171238478 0.01096323416 . . . . . . . 59 ALA HB . 52384 1 138 . 1 . 1 59 59 ALA HB3 H 1 1.171238478 0.01096323416 . . . . . . . 59 ALA HB . 52384 1 139 . 1 . 1 59 59 ALA CA C 13 54.57323761 . . . . . . . . 59 ALA CA . 52384 1 140 . 1 . 1 59 59 ALA CB C 13 20.02582486 0.0266264301 . . . . . . . 59 ALA CB . 52384 1 141 . 1 . 1 59 59 ALA N N 15 129.7982078 0.03478860753 . . . . . . . 59 ALA N . 52384 1 142 . 1 . 1 60 60 THR H H 1 8.170998249 0.005639241597 . . . . . . . 60 THR H . 52384 1 143 . 1 . 1 60 60 THR CA C 13 58.58352772 . . . . . . . . 60 THR CA . 52384 1 144 . 1 . 1 60 60 THR CB C 13 71.02264766 . . . . . . . . 60 THR CB . 52384 1 145 . 1 . 1 60 60 THR N N 15 107.8943004 0.03462234403 . . . . . . . 60 THR N . 52384 1 146 . 1 . 1 62 62 TYR H H 1 7.349438556 0.005867966892 . . . . . . . 62 TYR H . 52384 1 147 . 1 . 1 62 62 TYR N N 15 112.7997816 0.006804996529 . . . . . . . 62 TYR N . 52384 1 148 . 1 . 1 63 63 LEU H H 1 7.098454825 0.02668376909 . . . . . . . 63 LEU H . 52384 1 149 . 1 . 1 63 63 LEU HD11 H 1 0.6749590919 0.008277093289 . . . . . . . 63 LEU HD1 . 52384 1 150 . 1 . 1 63 63 LEU HD12 H 1 0.6749590919 0.008277093289 . . . . . . . 63 LEU HD1 . 52384 1 151 . 1 . 1 63 63 LEU HD13 H 1 0.6749590919 0.008277093289 . . . . . . . 63 LEU HD1 . 52384 1 152 . 1 . 1 63 63 LEU CA C 13 56.1179491 . . . . . . . . 63 LEU CA . 52384 1 153 . 1 . 1 63 63 LEU CB C 13 45.99609403 . . . . . . . . 63 LEU CB . 52384 1 154 . 1 . 1 63 63 LEU CD1 C 13 25.87083588 0.0122905025 . . . . . . . 63 LEU CD1 . 52384 1 155 . 1 . 1 63 63 LEU N N 15 122.9305686 0.1623567445 . . . . . . . 63 LEU N . 52384 1 156 . 1 . 1 64 64 LYS H H 1 8.887810172 0.02298778136 . . . . . . . 64 LYS H . 52384 1 157 . 1 . 1 64 64 LYS CA C 13 55.05822249 . . . . . . . . 64 LYS CA . 52384 1 158 . 1 . 1 64 64 LYS CB C 13 36.40747749 . . . . . . . . 64 LYS CB . 52384 1 159 . 1 . 1 64 64 LYS N N 15 125.2747709 0.1499099321 . . . . . . . 64 LYS N . 52384 1 160 . 1 . 1 65 65 THR H H 1 8.816393513 0.03126281135 . . . . . . . 65 THR H . 52384 1 161 . 1 . 1 65 65 THR CA C 13 60.6084833 0.01621350819 . . . . . . . 65 THR CA . 52384 1 162 . 1 . 1 65 65 THR CB C 13 72.62533252 0.05841546302 . . . . . . . 65 THR CB . 52384 1 163 . 1 . 1 65 65 THR N N 15 116.5795807 0.1385528779 . . . . . . . 65 THR N . 52384 1 164 . 1 . 1 66 66 GLU H H 1 9.132488082 0.03217830772 . . . . . . . 66 GLU H . 52384 1 165 . 1 . 1 66 66 GLU CA C 13 55.00725644 . . . . . . . . 66 GLU CA . 52384 1 166 . 1 . 1 66 66 GLU CB C 13 33.99246043 . . . . . . . . 66 GLU CB . 52384 1 167 . 1 . 1 66 66 GLU N N 15 125.1155255 0.05187029392 . . . . . . . 66 GLU N . 52384 1 168 . 1 . 1 67 67 VAL H H 1 8.557881494 0.01636846008 . . . . . . . 67 VAL H . 52384 1 169 . 1 . 1 67 67 VAL CA C 13 60.68902871 . . . . . . . . 67 VAL CA . 52384 1 170 . 1 . 1 67 67 VAL CB C 13 34.37695828 . . . . . . . . 67 VAL CB . 52384 1 171 . 1 . 1 67 67 VAL N N 15 122.3747617 0.1107836329 . . . . . . . 67 VAL N . 52384 1 172 . 1 . 1 68 68 MET H H 1 9.128344889 0.02225601645 . . . . . . . 68 MET H . 52384 1 173 . 1 . 1 68 68 MET HE1 H 1 1.577511614 0.009256904091 . . . . . . . 68 MET HE . 52384 1 174 . 1 . 1 68 68 MET HE2 H 1 1.577511614 0.009256904091 . . . . . . . 68 MET HE . 52384 1 175 . 1 . 1 68 68 MET HE3 H 1 1.577511614 0.009256904091 . . . . . . . 68 MET HE . 52384 1 176 . 1 . 1 68 68 MET CA C 13 53.90776066 . . . . . . . . 68 MET CA . 52384 1 177 . 1 . 1 68 68 MET CB C 13 35.27567306 . . . . . . . . 68 MET CB . 52384 1 178 . 1 . 1 68 68 MET CE C 13 16.24215424 0.009004801045 . . . . . . . 68 MET CE . 52384 1 179 . 1 . 1 68 68 MET N N 15 124.666433 0.1001431416 . . . . . . . 68 MET N . 52384 1 180 . 1 . 1 69 69 THR H H 1 8.963848946 0.02916500712 . . . . . . . 69 THR H . 52384 1 181 . 1 . 1 69 69 THR CA C 13 61.19726194 . . . . . . . . 69 THR CA . 52384 1 182 . 1 . 1 69 69 THR CB C 13 71.23773442 . . . . . . . . 69 THR CB . 52384 1 183 . 1 . 1 69 69 THR N N 15 118.2878888 0.08619024248 . . . . . . . 69 THR N . 52384 1 184 . 1 . 1 70 70 GLU H H 1 8.591392899 0.02327053891 . . . . . . . 70 GLU H . 52384 1 185 . 1 . 1 70 70 GLU CA C 13 55.04375307 0.001769112126 . . . . . . . 70 GLU CA . 52384 1 186 . 1 . 1 70 70 GLU CB C 13 34.27257361 0.1284854263 . . . . . . . 70 GLU CB . 52384 1 187 . 1 . 1 70 70 GLU N N 15 122.6470065 0.1362239468 . . . . . . . 70 GLU N . 52384 1 188 . 1 . 1 71 71 TYR H H 1 9.173726261 0.02320273475 . . . . . . . 71 TYR H . 52384 1 189 . 1 . 1 71 71 TYR CA C 13 57.08562531 . . . . . . . . 71 TYR CA . 52384 1 190 . 1 . 1 71 71 TYR CB C 13 42.45847077 . . . . . . . . 71 TYR CB . 52384 1 191 . 1 . 1 71 71 TYR N N 15 125.2478859 0.02252906825 . . . . . . . 71 TYR N . 52384 1 192 . 1 . 1 79 79 VAL H H 1 8.520989956 0.002514856419 . . . . . . . 79 VAL H . 52384 1 193 . 1 . 1 79 79 VAL HG11 H 1 0.849925698 0.001173858211 . . . . . . . 79 VAL HG1 . 52384 1 194 . 1 . 1 79 79 VAL HG12 H 1 0.849925698 0.001173858211 . . . . . . . 79 VAL HG1 . 52384 1 195 . 1 . 1 79 79 VAL HG13 H 1 0.849925698 0.001173858211 . . . . . . . 79 VAL HG1 . 52384 1 196 . 1 . 1 79 79 VAL CA C 13 61.57224002 . . . . . . . . 79 VAL CA . 52384 1 197 . 1 . 1 79 79 VAL CB C 13 34.8678858 . . . . . . . . 79 VAL CB . 52384 1 198 . 1 . 1 79 79 VAL CG1 C 13 21.8771598 0.004886075079 . . . . . . . 79 VAL CG1 . 52384 1 199 . 1 . 1 79 79 VAL N N 15 120.9210705 0.04771176705 . . . . . . . 79 VAL N . 52384 1 200 . 1 . 1 80 80 THR H H 1 9.090414196 0.03797585593 . . . . . . . 80 THR H . 52384 1 201 . 1 . 1 80 80 THR CA C 13 61.86797692 . . . . . . . . 80 THR CA . 52384 1 202 . 1 . 1 80 80 THR CB C 13 71.917982 . . . . . . . . 80 THR CB . 52384 1 203 . 1 . 1 80 80 THR N N 15 124.2803412 0.04628091672 . . . . . . . 80 THR N . 52384 1 204 . 1 . 1 81 81 VAL H H 1 9.393542115 0.01530282913 . . . . . . . 81 VAL H . 52384 1 205 . 1 . 1 81 81 VAL CA C 13 60.54215554 . . . . . . . . 81 VAL CA . 52384 1 206 . 1 . 1 81 81 VAL CB C 13 34.91409598 . . . . . . . . 81 VAL CB . 52384 1 207 . 1 . 1 81 81 VAL N N 15 126.0014393 0.08669420831 . . . . . . . 81 VAL N . 52384 1 208 . 1 . 1 82 82 VAL H H 1 8.967907515 0.02331313021 . . . . . . . 82 VAL H . 52384 1 209 . 1 . 1 82 82 VAL HG11 H 1 0.7727399639 0.005417470059 . . . . . . . 82 VAL HG1 . 52384 1 210 . 1 . 1 82 82 VAL HG12 H 1 0.7727399639 0.005417470059 . . . . . . . 82 VAL HG1 . 52384 1 211 . 1 . 1 82 82 VAL HG13 H 1 0.7727399639 0.005417470059 . . . . . . . 82 VAL HG1 . 52384 1 212 . 1 . 1 82 82 VAL CA C 13 60.9215575 . . . . . . . . 82 VAL CA . 52384 1 213 . 1 . 1 82 82 VAL CB C 13 35.3601762 . . . . . . . . 82 VAL CB . 52384 1 214 . 1 . 1 82 82 VAL CG1 C 13 21.05596717 0.008479175759 . . . . . . . 82 VAL CG1 . 52384 1 215 . 1 . 1 82 82 VAL N N 15 126.0821565 0.1006352509 . . . . . . . 82 VAL N . 52384 1 216 . 1 . 1 83 83 THR H H 1 8.887732437 0.01226541746 . . . . . . . 83 THR H . 52384 1 217 . 1 . 1 83 83 THR CA C 13 61.66897527 . . . . . . . . 83 THR CA . 52384 1 218 . 1 . 1 83 83 THR CB C 13 71.77215526 . . . . . . . . 83 THR CB . 52384 1 219 . 1 . 1 83 83 THR N N 15 121.7824961 0.03619256161 . . . . . . . 83 THR N . 52384 1 220 . 1 . 1 84 84 GLU H H 1 8.769565131 0.03043462391 . . . . . . . 84 GLU H . 52384 1 221 . 1 . 1 84 84 GLU CA C 13 56.42807101 . . . . . . . . 84 GLU CA . 52384 1 222 . 1 . 1 84 84 GLU CB C 13 34.69332923 . . . . . . . . 84 GLU CB . 52384 1 223 . 1 . 1 84 84 GLU N N 15 125.1049444 0.08416920071 . . . . . . . 84 GLU N . 52384 1 224 . 1 . 1 85 85 GLY H H 1 9.322125422 0.009055497343 . . . . . . . 85 GLY H . 52384 1 225 . 1 . 1 85 85 GLY CA C 13 44.15096721 . . . . . . . . 85 GLY CA . 52384 1 226 . 1 . 1 85 85 GLY N N 15 116.464553 0.1105093037 . . . . . . . 85 GLY N . 52384 1 227 . 1 . 1 86 86 ARG H H 1 7.312028132 0.02078841465 . . . . . . . 86 ARG H . 52384 1 228 . 1 . 1 86 86 ARG CA C 13 55.59433338 . . . . . . . . 86 ARG CA . 52384 1 229 . 1 . 1 86 86 ARG CB C 13 33.66258353 . . . . . . . . 86 ARG CB . 52384 1 230 . 1 . 1 86 86 ARG N N 15 116.2508505 0.1521598591 . . . . . . . 86 ARG N . 52384 1 231 . 1 . 1 87 87 TYR H H 1 9.080198121 0.01277118965 . . . . . . . 87 TYR H . 52384 1 232 . 1 . 1 87 87 TYR CA C 13 54.86056555 . . . . . . . . 87 TYR CA . 52384 1 233 . 1 . 1 87 87 TYR CB C 13 41.27682437 . . . . . . . . 87 TYR CB . 52384 1 234 . 1 . 1 87 87 TYR N N 15 125.3922346 0.1790233049 . . . . . . . 87 TYR N . 52384 1 235 . 1 . 1 89 89 VAL HG11 H 1 0.7498671325 0.001209745338 . . . . . . . 89 VAL HG1 . 52384 1 236 . 1 . 1 89 89 VAL HG12 H 1 0.7498671325 0.001209745338 . . . . . . . 89 VAL HG1 . 52384 1 237 . 1 . 1 89 89 VAL HG13 H 1 0.7498671325 0.001209745338 . . . . . . . 89 VAL HG1 . 52384 1 238 . 1 . 1 89 89 VAL CG1 C 13 26.34102024 0.01607759029 . . . . . . . 89 VAL CG1 . 52384 1 239 . 1 . 1 90 90 ASP H H 1 8.142180229 0.01559399021 . . . . . . . 90 ASP H . 52384 1 240 . 1 . 1 90 90 ASP CA C 13 54.99542101 . . . . . . . . 90 ASP CA . 52384 1 241 . 1 . 1 90 90 ASP CB C 13 44.55882565 . . . . . . . . 90 ASP CB . 52384 1 242 . 1 . 1 90 90 ASP N N 15 124.4869139 0.08920727259 . . . . . . . 90 ASP N . 52384 1 243 . 1 . 1 92 92 ASN H H 1 8.824202196 0.02024061791 . . . . . . . 92 ASN H . 52384 1 244 . 1 . 1 92 92 ASN CA C 13 54.26545708 . . . . . . . . 92 ASN CA . 52384 1 245 . 1 . 1 92 92 ASN CB C 13 41.02783902 . . . . . . . . 92 ASN CB . 52384 1 246 . 1 . 1 92 92 ASN N N 15 113.2397089 0.04530684834 . . . . . . . 92 ASN N . 52384 1 247 . 1 . 1 93 93 LEU H H 1 8.375146781 0.01131476174 . . . . . . . 93 LEU H . 52384 1 248 . 1 . 1 93 93 LEU HD11 H 1 0.7817566386 0.004273217384 . . . . . . . 93 LEU HD1 . 52384 1 249 . 1 . 1 93 93 LEU HD12 H 1 0.7817566386 0.004273217384 . . . . . . . 93 LEU HD1 . 52384 1 250 . 1 . 1 93 93 LEU HD13 H 1 0.7817566386 0.004273217384 . . . . . . . 93 LEU HD1 . 52384 1 251 . 1 . 1 93 93 LEU CD1 C 13 22.10356797 0.02434280149 . . . . . . . 93 LEU CD1 . 52384 1 252 . 1 . 1 93 93 LEU N N 15 120.5375306 0.008607513058 . . . . . . . 93 LEU N . 52384 1 253 . 1 . 1 94 94 GLU H H 1 8.633566733 0.01529817774 . . . . . . . 94 GLU H . 52384 1 254 . 1 . 1 94 94 GLU CA C 13 55.55672294 . . . . . . . . 94 GLU CA . 52384 1 255 . 1 . 1 94 94 GLU CB C 13 34.39170078 . . . . . . . . 94 GLU CB . 52384 1 256 . 1 . 1 94 94 GLU N N 15 125.7925776 0.02942498452 . . . . . . . 94 GLU N . 52384 1 257 . 1 . 1 95 95 LEU H H 1 8.038634535 0.02287765137 . . . . . . . 95 LEU H . 52384 1 258 . 1 . 1 95 95 LEU HD11 H 1 0.7712383426 0.005718639484 . . . . . . . 95 LEU HD1 . 52384 1 259 . 1 . 1 95 95 LEU HD12 H 1 0.7712383426 0.005718639484 . . . . . . . 95 LEU HD1 . 52384 1 260 . 1 . 1 95 95 LEU HD13 H 1 0.7712383426 0.005718639484 . . . . . . . 95 LEU HD1 . 52384 1 261 . 1 . 1 95 95 LEU CA C 13 53.26106039 . . . . . . . . 95 LEU CA . 52384 1 262 . 1 . 1 95 95 LEU CB C 13 45.70043956 . . . . . . . . 95 LEU CB . 52384 1 263 . 1 . 1 95 95 LEU CD1 C 13 23.60910162 0.03165072934 . . . . . . . 95 LEU CD1 . 52384 1 264 . 1 . 1 95 95 LEU N N 15 121.602978 0.08721030633 . . . . . . . 95 LEU N . 52384 1 265 . 1 . 1 96 96 PHE H H 1 9.289775781 0.01946783051 . . . . . . . 96 PHE H . 52384 1 266 . 1 . 1 96 96 PHE CA C 13 53.92899309 . . . . . . . . 96 PHE CA . 52384 1 267 . 1 . 1 96 96 PHE CB C 13 39.71222298 . . . . . . . . 96 PHE CB . 52384 1 268 . 1 . 1 96 96 PHE N N 15 117.9443128 0.1252187899 . . . . . . . 96 PHE N . 52384 1 269 . 1 . 1 98 98 GLY H H 1 7.959745361 0.02225754776 . . . . . . . 98 GLY H . 52384 1 270 . 1 . 1 98 98 GLY CA C 13 46.60807126 . . . . . . . . 98 GLY CA . 52384 1 271 . 1 . 1 98 98 GLY N N 15 109.3519965 0.06551534751 . . . . . . . 98 GLY N . 52384 1 272 . 1 . 1 99 99 GLY H H 1 8.375859519 0.009264237237 . . . . . . . 99 GLY H . 52384 1 273 . 1 . 1 99 99 GLY CA C 13 46.51509161 . . . . . . . . 99 GLY CA . 52384 1 274 . 1 . 1 99 99 GLY N N 15 103.4809539 0.0731868657 . . . . . . . 99 GLY N . 52384 1 275 . 1 . 1 100 100 TRP H H 1 8.184923057 0.02282608085 . . . . . . . 100 TRP H . 52384 1 276 . 1 . 1 100 100 TRP CA C 13 54.96882472 . . . . . . . . 100 TRP CA . 52384 1 277 . 1 . 1 100 100 TRP CB C 13 34.58801808 . . . . . . . . 100 TRP CB . 52384 1 278 . 1 . 1 100 100 TRP N N 15 117.0792021 0.1449546781 . . . . . . . 100 TRP N . 52384 1 279 . 1 . 1 101 101 TYR H H 1 9.055758747 0.01988074567 . . . . . . . 101 TYR H . 52384 1 280 . 1 . 1 101 101 TYR CA C 13 58.58551708 . . . . . . . . 101 TYR CA . 52384 1 281 . 1 . 1 101 101 TYR CB C 13 43.69940256 . . . . . . . . 101 TYR CB . 52384 1 282 . 1 . 1 101 101 TYR N N 15 120.494217 0.08747561432 . . . . . . . 101 TYR N . 52384 1 283 . 1 . 1 102 102 THR H H 1 8.05212149 0.004062073518 . . . . . . . 102 THR H . 52384 1 284 . 1 . 1 102 102 THR N N 15 119.0996187 0.002506305819 . . . . . . . 102 THR N . 52384 1 285 . 1 . 1 103 103 TRP H H 1 9.203673668 0.02941583723 . . . . . . . 103 TRP H . 52384 1 286 . 1 . 1 103 103 TRP CA C 13 57.83213912 . . . . . . . . 103 TRP CA . 52384 1 287 . 1 . 1 103 103 TRP CB C 13 31.82958544 . . . . . . . . 103 TRP CB . 52384 1 288 . 1 . 1 103 103 TRP N N 15 127.2032281 0.09744880914 . . . . . . . 103 TRP N . 52384 1 289 . 1 . 1 110 110 LYS H H 1 7.833235834 0.02669288645 . . . . . . . 110 LYS H . 52384 1 290 . 1 . 1 110 110 LYS CA C 13 55.60578405 . . . . . . . . 110 LYS CA . 52384 1 291 . 1 . 1 110 110 LYS CB C 13 36.27739331 . . . . . . . . 110 LYS CB . 52384 1 292 . 1 . 1 110 110 LYS N N 15 119.1895116 0.01370988837 . . . . . . . 110 LYS N . 52384 1 293 . 1 . 1 111 111 GLY H H 1 7.613216535 0.008455066636 . . . . . . . 111 GLY H . 52384 1 294 . 1 . 1 111 111 GLY CA C 13 46.38704436 . . . . . . . . 111 GLY CA . 52384 1 295 . 1 . 1 111 111 GLY N N 15 106.7134244 0.1437678822 . . . . . . . 111 GLY N . 52384 1 296 . 1 . 1 112 112 ALA H H 1 7.310486744 0.01645791691 . . . . . . . 112 ALA H . 52384 1 297 . 1 . 1 112 112 ALA HB1 H 1 0.6812288919 0.00396715842 . . . . . . . 112 ALA HB . 52384 1 298 . 1 . 1 112 112 ALA HB2 H 1 0.6812288919 0.00396715842 . . . . . . . 112 ALA HB . 52384 1 299 . 1 . 1 112 112 ALA HB3 H 1 0.6812288919 0.00396715842 . . . . . . . 112 ALA HB . 52384 1 300 . 1 . 1 112 112 ALA CA C 13 51.42377316 . . . . . . . . 112 ALA CA . 52384 1 301 . 1 . 1 112 112 ALA CB C 13 21.64406991 0.06298341689 . . . . . . . 112 ALA CB . 52384 1 302 . 1 . 1 112 112 ALA N N 15 120.2342262 0.1401833187 . . . . . . . 112 ALA N . 52384 1 303 . 1 . 1 114 114 TYR H H 1 8.709991153 0.01845882702 . . . . . . . 114 TYR H . 52384 1 304 . 1 . 1 114 114 TYR CA C 13 56.89390239 . . . . . . . . 114 TYR CA . 52384 1 305 . 1 . 1 114 114 TYR CB C 13 43.34272363 . . . . . . . . 114 TYR CB . 52384 1 306 . 1 . 1 114 114 TYR N N 15 115.4248881 0.0189047661 . . . . . . . 114 TYR N . 52384 1 307 . 1 . 1 115 115 THR H H 1 8.833942544 0.01563190941 . . . . . . . 115 THR H . 52384 1 308 . 1 . 1 115 115 THR CA C 13 64.22685477 . . . . . . . . 115 THR CA . 52384 1 309 . 1 . 1 115 115 THR CB C 13 74.23860832 . . . . . . . . 115 THR CB . 52384 1 310 . 1 . 1 115 115 THR N N 15 114.9026347 0.03897415694 . . . . . . . 115 THR N . 52384 1 311 . 1 . 1 116 116 ARG H H 1 8.395040758 0.02014883437 . . . . . . . 116 ARG H . 52384 1 312 . 1 . 1 116 116 ARG CA C 13 53.86563353 . . . . . . . . 116 ARG CA . 52384 1 313 . 1 . 1 116 116 ARG CB C 13 33.9108475 . . . . . . . . 116 ARG CB . 52384 1 314 . 1 . 1 116 116 ARG N N 15 127.3245918 0.1142885694 . . . . . . . 116 ARG N . 52384 1 315 . 1 . 1 117 117 ALA H H 1 9.5557878 0.01941810871 . . . . . . . 117 ALA H . 52384 1 316 . 1 . 1 117 117 ALA HB1 H 1 1.176883197 0.006613107309 . . . . . . . 117 ALA HB . 52384 1 317 . 1 . 1 117 117 ALA HB2 H 1 1.176883197 0.006613107309 . . . . . . . 117 ALA HB . 52384 1 318 . 1 . 1 117 117 ALA HB3 H 1 1.176883197 0.006613107309 . . . . . . . 117 ALA HB . 52384 1 319 . 1 . 1 117 117 ALA CA C 13 51.350976 . . . . . . . . 117 ALA CA . 52384 1 320 . 1 . 1 117 117 ALA CB C 13 22.72486354 0.05703214308 . . . . . . . 117 ALA CB . 52384 1 321 . 1 . 1 117 117 ALA N N 15 126.3010025 0.02633903515 . . . . . . . 117 ALA N . 52384 1 322 . 1 . 1 118 118 GLU H H 1 8.834919969 0.02153667848 . . . . . . . 118 GLU H . 52384 1 323 . 1 . 1 118 118 GLU CA C 13 55.22281232 . . . . . . . . 118 GLU CA . 52384 1 324 . 1 . 1 118 118 GLU CB C 13 33.32646644 . . . . . . . . 118 GLU CB . 52384 1 325 . 1 . 1 118 118 GLU N N 15 118.7780838 0.138480431 . . . . . . . 118 GLU N . 52384 1 326 . 1 . 1 119 119 TYR H H 1 9.604485877 0.007288839542 . . . . . . . 119 TYR H . 52384 1 327 . 1 . 1 119 119 TYR CA C 13 55.83981893 . . . . . . . . 119 TYR CA . 52384 1 328 . 1 . 1 119 119 TYR N N 15 126.3703809 0.0191098477 . . . . . . . 119 TYR N . 52384 1 329 . 1 . 1 120 120 LYS H H 1 8.736124796 0.02713170197 . . . . . . . 120 LYS H . 52384 1 330 . 1 . 1 120 120 LYS CA C 13 57.33926933 . . . . . . . . 120 LYS CA . 52384 1 331 . 1 . 1 120 120 LYS CB C 13 31.67955446 . . . . . . . . 120 LYS CB . 52384 1 332 . 1 . 1 120 120 LYS N N 15 130.3590965 0.08231311399 . . . . . . . 120 LYS N . 52384 1 333 . 1 . 1 121 121 LEU H H 1 8.20522054 0.01140066373 . . . . . . . 121 LEU H . 52384 1 334 . 1 . 1 121 121 LEU HD11 H 1 0.8474488447 0.0102061521 . . . . . . . 121 LEU HD1 . 52384 1 335 . 1 . 1 121 121 LEU HD12 H 1 0.8474488447 0.0102061521 . . . . . . . 121 LEU HD1 . 52384 1 336 . 1 . 1 121 121 LEU HD13 H 1 0.8474488447 0.0102061521 . . . . . . . 121 LEU HD1 . 52384 1 337 . 1 . 1 121 121 LEU CA C 13 57.59434816 . . . . . . . . 121 LEU CA . 52384 1 338 . 1 . 1 121 121 LEU CB C 13 43.34912 . . . . . . . . 121 LEU CB . 52384 1 339 . 1 . 1 121 121 LEU CD1 C 13 24.34687145 0.00834797225 . . . . . . . 121 LEU CD1 . 52384 1 340 . 1 . 1 121 121 LEU N N 15 127.7078759 0.05801569361 . . . . . . . 121 LEU N . 52384 1 341 . 1 . 1 122 122 THR H H 1 8.420508989 0.009027118735 . . . . . . . 122 THR H . 52384 1 342 . 1 . 1 122 122 THR CA C 13 59.29118845 . . . . . . . . 122 THR CA . 52384 1 343 . 1 . 1 122 122 THR CB C 13 69.99472734 . . . . . . . . 122 THR CB . 52384 1 344 . 1 . 1 122 122 THR N N 15 109.3871288 0.08320711453 . . . . . . . 122 THR N . 52384 1 345 . 1 . 1 125 125 LEU H H 1 7.480252279 0.003655222726 . . . . . . . 125 LEU H . 52384 1 346 . 1 . 1 125 125 LEU HD11 H 1 0.759801277 0.001475615803 . . . . . . . 125 LEU HD1 . 52384 1 347 . 1 . 1 125 125 LEU HD12 H 1 0.759801277 0.001475615803 . . . . . . . 125 LEU HD1 . 52384 1 348 . 1 . 1 125 125 LEU HD13 H 1 0.759801277 0.001475615803 . . . . . . . 125 LEU HD1 . 52384 1 349 . 1 . 1 125 125 LEU CA C 13 54.93802442 . . . . . . . . 125 LEU CA . 52384 1 350 . 1 . 1 125 125 LEU CB C 13 45.91381775 . . . . . . . . 125 LEU CB . 52384 1 351 . 1 . 1 125 125 LEU CD1 C 13 26.6395771 0.005005688308 . . . . . . . 125 LEU CD1 . 52384 1 352 . 1 . 1 125 125 LEU N N 15 123.9317663 0.0398676848 . . . . . . . 125 LEU N . 52384 1 353 . 1 . 1 126 126 LYS H H 1 9.005505309 0.009663132768 . . . . . . . 126 LYS H . 52384 1 354 . 1 . 1 126 126 LYS CA C 13 55.12222245 . . . . . . . . 126 LYS CA . 52384 1 355 . 1 . 1 126 126 LYS CB C 13 36.91771105 . . . . . . . . 126 LYS CB . 52384 1 356 . 1 . 1 126 126 LYS N N 15 127.0921312 0.09983984907 . . . . . . . 126 LYS N . 52384 1 357 . 1 . 1 127 127 LEU H H 1 9.380872667 0.002040701235 . . . . . . . 127 LEU H . 52384 1 358 . 1 . 1 127 127 LEU HD11 H 1 0.5930108602 0.001275143811 . . . . . . . 127 LEU HD1 . 52384 1 359 . 1 . 1 127 127 LEU HD12 H 1 0.5930108602 0.001275143811 . . . . . . . 127 LEU HD1 . 52384 1 360 . 1 . 1 127 127 LEU HD13 H 1 0.5930108602 0.001275143811 . . . . . . . 127 LEU HD1 . 52384 1 361 . 1 . 1 127 127 LEU CA C 13 54.79029162 . . . . . . . . 127 LEU CA . 52384 1 362 . 1 . 1 127 127 LEU CB C 13 44.48024868 . . . . . . . . 127 LEU CB . 52384 1 363 . 1 . 1 127 127 LEU CD1 C 13 25.53105088 0.02247749919 . . . . . . . 127 LEU CD1 . 52384 1 364 . 1 . 1 127 127 LEU N N 15 125.7400678 0.04832811939 . . . . . . . 127 LEU N . 52384 1 365 . 1 . 1 128 128 LEU H H 1 8.906222951 0.01333166765 . . . . . . . 128 LEU H . 52384 1 366 . 1 . 1 128 128 LEU CA C 13 54.47101478 . . . . . . . . 128 LEU CA . 52384 1 367 . 1 . 1 128 128 LEU CB C 13 44.86372979 . . . . . . . . 128 LEU CB . 52384 1 368 . 1 . 1 128 128 LEU N N 15 124.7135217 0.0863415601 . . . . . . . 128 LEU N . 52384 1 369 . 1 . 1 129 129 SER H H 1 8.63506151 0.01699003652 . . . . . . . 129 SER H . 52384 1 370 . 1 . 1 129 129 SER CA C 13 58.94377049 . . . . . . . . 129 SER CA . 52384 1 371 . 1 . 1 129 129 SER CB C 13 67.87655747 . . . . . . . . 129 SER CB . 52384 1 372 . 1 . 1 129 129 SER N N 15 116.0133512 0.059626424 . . . . . . . 129 SER N . 52384 1 373 . 1 . 1 130 130 GLN H H 1 8.99193144 0.02785579677 . . . . . . . 130 GLN H . 52384 1 374 . 1 . 1 130 130 GLN CA C 13 55.68486244 . . . . . . . . 130 GLN CA . 52384 1 375 . 1 . 1 130 130 GLN CB C 13 33.65289474 . . . . . . . . 130 GLN CB . 52384 1 376 . 1 . 1 130 130 GLN N N 15 124.0554661 0.1053880094 . . . . . . . 130 GLN N . 52384 1 377 . 1 . 1 131 131 VAL H H 1 8.360142435 0.03112033739 . . . . . . . 131 VAL H . 52384 1 378 . 1 . 1 131 131 VAL CA C 13 59.95699069 . . . . . . . . 131 VAL CA . 52384 1 379 . 1 . 1 131 131 VAL CB C 13 34.71745933 . . . . . . . . 131 VAL CB . 52384 1 380 . 1 . 1 131 131 VAL N N 15 121.7514379 0.1754251512 . . . . . . . 131 VAL N . 52384 1 381 . 1 . 1 132 132 VAL H H 1 8.585919727 0.01989427184 . . . . . . . 132 VAL H . 52384 1 382 . 1 . 1 132 132 VAL HG11 H 1 0.7287401397 0.004174806727 . . . . . . . 132 VAL HG1 . 52384 1 383 . 1 . 1 132 132 VAL HG12 H 1 0.7287401397 0.004174806727 . . . . . . . 132 VAL HG1 . 52384 1 384 . 1 . 1 132 132 VAL HG13 H 1 0.7287401397 0.004174806727 . . . . . . . 132 VAL HG1 . 52384 1 385 . 1 . 1 132 132 VAL CA C 13 61.08704122 . . . . . . . . 132 VAL CA . 52384 1 386 . 1 . 1 132 132 VAL CB C 13 35.12011927 . . . . . . . . 132 VAL CB . 52384 1 387 . 1 . 1 132 132 VAL CG1 C 13 22.46216729 0.003779828698 . . . . . . . 132 VAL CG1 . 52384 1 388 . 1 . 1 132 132 VAL N N 15 126.8813055 0.04594705196 . . . . . . . 132 VAL N . 52384 1 389 . 1 . 1 133 133 TYR H H 1 7.666699093 0.02613059547 . . . . . . . 133 TYR H . 52384 1 390 . 1 . 1 133 133 TYR CA C 13 55.97869873 . . . . . . . . 133 TYR CA . 52384 1 391 . 1 . 1 133 133 TYR CB C 13 39.69602912 . . . . . . . . 133 TYR CB . 52384 1 392 . 1 . 1 133 133 TYR N N 15 127.2425037 0.08415475653 . . . . . . . 133 TYR N . 52384 1 393 . 1 . 1 140 140 LYS H H 1 8.290926264 0.02481989433 . . . . . . . 140 LYS H . 52384 1 394 . 1 . 1 140 140 LYS CA C 13 56.04535108 . . . . . . . . 140 LYS CA . 52384 1 395 . 1 . 1 140 140 LYS N N 15 122.8002437 0.04117081385 . . . . . . . 140 LYS N . 52384 1 396 . 1 . 1 141 141 PHE H H 1 8.19108018 0.0329425429 . . . . . . . 141 PHE H . 52384 1 397 . 1 . 1 141 141 PHE CA C 13 56.00850925 . . . . . . . . 141 PHE CA . 52384 1 398 . 1 . 1 141 141 PHE CB C 13 41.67071872 . . . . . . . . 141 PHE CB . 52384 1 399 . 1 . 1 141 141 PHE N N 15 124.7161602 0.05833489161 . . . . . . . 141 PHE N . 52384 1 400 . 1 . 1 142 142 ASP H H 1 8.316653866 0.006271042278 . . . . . . . 142 ASP H . 52384 1 401 . 1 . 1 142 142 ASP N N 15 117.1982019 0.0266888583 . . . . . . . 142 ASP N . 52384 1 402 . 1 . 1 143 143 THR H H 1 9.403767013 0.007080866402 . . . . . . . 143 THR H . 52384 1 403 . 1 . 1 143 143 THR CA C 13 61.99779841 . . . . . . . . 143 THR CA . 52384 1 404 . 1 . 1 143 143 THR CB C 13 73.28043724 . . . . . . . . 143 THR CB . 52384 1 405 . 1 . 1 143 143 THR N N 15 116.6708508 0.03125798155 . . . . . . . 143 THR N . 52384 1 406 . 1 . 1 144 144 GLY H H 1 9.275228271 0.004169514414 . . . . . . . 144 GLY H . 52384 1 407 . 1 . 1 144 144 GLY CA C 13 46.72360628 . . . . . . . . 144 GLY CA . 52384 1 408 . 1 . 1 144 144 GLY N N 15 112.5643442 0.02765152941 . . . . . . . 144 GLY N . 52384 1 409 . 1 . 1 145 145 LEU H H 1 8.813330788 0.003465363929 . . . . . . . 145 LEU H . 52384 1 410 . 1 . 1 145 145 LEU N N 15 118.6590021 0.02028503314 . . . . . . . 145 LEU N . 52384 1 411 . 1 . 1 146 146 GLU H H 1 9.129683309 0.01685967878 . . . . . . . 146 GLU H . 52384 1 412 . 1 . 1 146 146 GLU CA C 13 54.8718206 . . . . . . . . 146 GLU CA . 52384 1 413 . 1 . 1 146 146 GLU CB C 13 34.58377002 0.05115239189 . . . . . . . 146 GLU CB . 52384 1 414 . 1 . 1 146 146 GLU N N 15 122.5035973 0.114768273 . . . . . . . 146 GLU N . 52384 1 415 . 1 . 1 147 147 TYR H H 1 9.631326319 0.007281958101 . . . . . . . 147 TYR H . 52384 1 416 . 1 . 1 147 147 TYR CA C 13 55.19853533 0.01977845605 . . . . . . . 147 TYR CA . 52384 1 417 . 1 . 1 147 147 TYR CB C 13 43.02718157 . . . . . . . . 147 TYR CB . 52384 1 418 . 1 . 1 147 147 TYR N N 15 129.673397 0.02774860572 . . . . . . . 147 TYR N . 52384 1 419 . 1 . 1 148 148 LYS H H 1 8.367379156 0.02563050987 . . . . . . . 148 LYS H . 52384 1 420 . 1 . 1 148 148 LYS CA C 13 56.50236142 . . . . . . . . 148 LYS CA . 52384 1 421 . 1 . 1 148 148 LYS CB C 13 31.49059242 . . . . . . . . 148 LYS CB . 52384 1 422 . 1 . 1 148 148 LYS N N 15 129.8428602 0.08645458892 . . . . . . . 148 LYS N . 52384 1 423 . 1 . 1 155 155 VAL H H 1 8.81377993 0.002759206571 . . . . . . . 155 VAL H . 52384 1 424 . 1 . 1 155 155 VAL N N 15 118.6794386 0.008616660717 . . . . . . . 155 VAL N . 52384 1 425 . 1 . 1 156 156 LYS H H 1 9.084988633 0.01791983273 . . . . . . . 156 LYS H . 52384 1 426 . 1 . 1 156 156 LYS CA C 13 54.79974821 . . . . . . . . 156 LYS CA . 52384 1 427 . 1 . 1 156 156 LYS CB C 13 36.58155891 . . . . . . . . 156 LYS CB . 52384 1 428 . 1 . 1 156 156 LYS N N 15 125.94811 0.04535857412 . . . . . . . 156 LYS N . 52384 1 429 . 1 . 1 157 157 PHE H H 1 8.51616257 0.02383312835 . . . . . . . 157 PHE H . 52384 1 430 . 1 . 1 157 157 PHE CA C 13 55.339552 . . . . . . . . 157 PHE CA . 52384 1 431 . 1 . 1 157 157 PHE CB C 13 39.75992 . . . . . . . . 157 PHE CB . 52384 1 432 . 1 . 1 157 157 PHE N N 15 123.5748389 0.1397832372 . . . . . . . 157 PHE N . 52384 1 433 . 1 . 1 158 158 GLU H H 1 8.852897403 0.01989857611 . . . . . . . 158 GLU H . 52384 1 434 . 1 . 1 158 158 GLU CA C 13 55.80215354 . . . . . . . . 158 GLU CA . 52384 1 435 . 1 . 1 158 158 GLU CB C 13 35.90937496 . . . . . . . . 158 GLU CB . 52384 1 436 . 1 . 1 158 158 GLU N N 15 124.2808417 0.137115151 . . . . . . . 158 GLU N . 52384 1 437 . 1 . 1 159 159 TYR H H 1 9.14533648 0.02308354979 . . . . . . . 159 TYR H . 52384 1 438 . 1 . 1 159 159 TYR CA C 13 55.69738364 . . . . . . . . 159 TYR CA . 52384 1 439 . 1 . 1 159 159 TYR CB C 13 42.38911745 . . . . . . . . 159 TYR CB . 52384 1 440 . 1 . 1 159 159 TYR N N 15 126.8116823 0.1208066206 . . . . . . . 159 TYR N . 52384 1 441 . 1 . 1 161 161 TRP H H 1 8.85080844 0.01365741163 . . . . . . . 161 TRP H . 52384 1 442 . 1 . 1 161 161 TRP N N 15 121.0445319 0.1141343314 . . . . . . . 161 TRP N . 52384 1 443 . 1 . 1 169 169 PHE H H 1 9.107885395 0.00442895748 . . . . . . . 169 PHE H . 52384 1 444 . 1 . 1 169 169 PHE CA C 13 57.03938678 . . . . . . . . 169 PHE CA . 52384 1 445 . 1 . 1 169 169 PHE CB C 13 43.11879871 . . . . . . . . 169 PHE CB . 52384 1 446 . 1 . 1 169 169 PHE N N 15 122.1629824 0.0939472285 . . . . . . . 169 PHE N . 52384 1 447 . 1 . 1 170 170 THR H H 1 9.164479658 0.006279970709 . . . . . . . 170 THR H . 52384 1 448 . 1 . 1 170 170 THR CA C 13 62.38920271 . . . . . . . . 170 THR CA . 52384 1 449 . 1 . 1 170 170 THR CB C 13 72.35183834 . . . . . . . . 170 THR CB . 52384 1 450 . 1 . 1 170 170 THR N N 15 121.8312745 0.1593524222 . . . . . . . 170 THR N . 52384 1 451 . 1 . 1 171 171 VAL H H 1 8.711138192 0.02170702586 . . . . . . . 171 VAL H . 52384 1 452 . 1 . 1 171 171 VAL HG11 H 1 0.935081936 0.01034745459 . . . . . . . 171 VAL HG1 . 52384 1 453 . 1 . 1 171 171 VAL HG12 H 1 0.935081936 0.01034745459 . . . . . . . 171 VAL HG1 . 52384 1 454 . 1 . 1 171 171 VAL HG13 H 1 0.935081936 0.01034745459 . . . . . . . 171 VAL HG1 . 52384 1 455 . 1 . 1 171 171 VAL CA C 13 60.5351902 . . . . . . . . 171 VAL CA . 52384 1 456 . 1 . 1 171 171 VAL CB C 13 34.86461738 . . . . . . . . 171 VAL CB . 52384 1 457 . 1 . 1 171 171 VAL CG1 C 13 21.55360923 0.007705603831 . . . . . . . 171 VAL CG1 . 52384 1 458 . 1 . 1 171 171 VAL N N 15 123.3877741 0.08134630535 . . . . . . . 171 VAL N . 52384 1 459 . 1 . 1 172 172 GLN H H 1 8.853561526 0.02935035752 . . . . . . . 172 GLN H . 52384 1 460 . 1 . 1 172 172 GLN CA C 13 54.32853143 . . . . . . . . 172 GLN CA . 52384 1 461 . 1 . 1 172 172 GLN CB C 13 34.18211317 . . . . . . . . 172 GLN CB . 52384 1 462 . 1 . 1 172 172 GLN N N 15 126.540519 0.09790827674 . . . . . . . 172 GLN N . 52384 1 463 . 1 . 1 173 173 PHE H H 1 8.986658781 0.008346473183 . . . . . . . 173 PHE H . 52384 1 464 . 1 . 1 173 173 PHE CA C 13 56.23419061 . . . . . . . . 173 PHE CA . 52384 1 465 . 1 . 1 173 173 PHE CB C 13 43.51772606 . . . . . . . . 173 PHE CB . 52384 1 466 . 1 . 1 173 173 PHE N N 15 122.1897063 0.07476439095 . . . . . . . 173 PHE N . 52384 1 467 . 1 . 1 175 175 TYR H H 1 9.766439228 0.00708215669 . . . . . . . 175 TYR H . 52384 1 468 . 1 . 1 175 175 TYR CA C 13 56.54844062 . . . . . . . . 175 TYR CA . 52384 1 469 . 1 . 1 175 175 TYR CB C 13 42.85286179 . . . . . . . . 175 TYR CB . 52384 1 470 . 1 . 1 175 175 TYR N N 15 130.2604519 0.2413412953 . . . . . . . 175 TYR N . 52384 1 471 . 1 . 1 177 177 LEU H H 1 8.373990892 0.01708799347 . . . . . . . 177 LEU H . 52384 1 472 . 1 . 1 177 177 LEU HD11 H 1 0.821563938 0.001202468597 . . . . . . . 177 LEU HD1 . 52384 1 473 . 1 . 1 177 177 LEU HD12 H 1 0.821563938 0.001202468597 . . . . . . . 177 LEU HD1 . 52384 1 474 . 1 . 1 177 177 LEU HD13 H 1 0.821563938 0.001202468597 . . . . . . . 177 LEU HD1 . 52384 1 475 . 1 . 1 177 177 LEU CA C 13 55.44780692 . . . . . . . . 177 LEU CA . 52384 1 476 . 1 . 1 177 177 LEU CB C 13 42.38440658 . . . . . . . . 177 LEU CB . 52384 1 477 . 1 . 1 177 177 LEU CD1 C 13 24.69430718 0.03182798854 . . . . . . . 177 LEU CD1 . 52384 1 478 . 1 . 1 177 177 LEU N N 15 125.5360796 0.01955126616 . . . . . . . 177 LEU N . 52384 1 stop_ save_