data_25896 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25896 _Entry.Title ; Backbone Assignment of Apo Troponin C from Lethocerus Indicus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-12 _Entry.Accession_date 2015-11-12 _Entry.Last_release_date 2016-01-29 _Entry.Original_release_date 2016-01-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 Domenico Sanfelice . . . . 25896 2 Annalisa Pastore . . . . 25896 3 Belinda Bullard . . . . 25896 4 Miguel Adrover . . . . 25896 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25896 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 441 25896 '15N chemical shifts' 154 25896 '1H chemical shifts' 154 25896 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 3 . . 2016-10-19 2015-11-12 update BMRB 'update entry citation' 25896 2 . . 2016-07-22 2015-11-12 update BMRB 'update entry citation' 25896 1 . . 2016-01-29 2015-11-12 original author 'original release' 25896 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25875 'Backbone assignment of Calcium loaded C-terminus of Troponin C isoform 2' 25896 BMRB 25878 'Holo N-terminal TnC F2 backbone assignment' 25896 BMRB 25879 'Backbone assignment of Apo C-terminal F2-TnC' 25896 BMRB 25880 'Backbone assignment of N-terminal fragment of F2-TnC from Lethocerus' 25896 BMRB 25897 'Holo F2 TnC' 25896 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25896 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27226601 _Citation.Full_citation . _Citation.Title ; Towards Understanding the Molecular Bases of Stretch Activation: A Structural comparison of the Two Troponin C Isoforms of Lethocerus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 31 _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 16090 _Citation.Page_last 16099 _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 Domenico Sanfelice . . . . 25896 1 2 Annalisa Pastore . . . . 25896 1 3 Belinda Bullard . . . . 25896 1 4 Miguel Adrover . . . . 25896 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 25896 1 'calcium binding' 25896 1 'stretch activation' 25896 1 'troponin c' 25896 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25896 _Assembly.ID 1 _Assembly.Name 'Apo F2 TnC' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'Apo F2 TnC' 1 $apo_TnC A . yes native no no . . . 25896 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apo_TnC _Entity.Sf_category entity _Entity.Sf_framecode apo_TnC _Entity.Entry_ID 25896 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apo_TnC _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 ; MVAMDDLDKDQIALLKRAFE AFAQEKSYIEANMVGTILQM LGHEVSDKQLTEIIVEVDAD GSGQLEFEEFVTLAARFLTE DNEEDSAAMMEELREAFRLY DKDGNGYITTEVLREILKEL DDKITPEDLDMMIQEIDSDG SGTVDFDEFMEVMIGGDE ; _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 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'calcium binding protein of the troponin complex' 25896 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 25896 1 2 2 VAL . 25896 1 3 3 ALA . 25896 1 4 4 MET . 25896 1 5 5 ASP . 25896 1 6 6 ASP . 25896 1 7 7 LEU . 25896 1 8 8 ASP . 25896 1 9 9 LYS . 25896 1 10 10 ASP . 25896 1 11 11 GLN . 25896 1 12 12 ILE . 25896 1 13 13 ALA . 25896 1 14 14 LEU . 25896 1 15 15 LEU . 25896 1 16 16 LYS . 25896 1 17 17 ARG . 25896 1 18 18 ALA . 25896 1 19 19 PHE . 25896 1 20 20 GLU . 25896 1 21 21 ALA . 25896 1 22 22 PHE . 25896 1 23 23 ALA . 25896 1 24 24 GLN . 25896 1 25 25 GLU . 25896 1 26 26 LYS . 25896 1 27 27 SER . 25896 1 28 28 TYR . 25896 1 29 29 ILE . 25896 1 30 30 GLU . 25896 1 31 31 ALA . 25896 1 32 32 ASN . 25896 1 33 33 MET . 25896 1 34 34 VAL . 25896 1 35 35 GLY . 25896 1 36 36 THR . 25896 1 37 37 ILE . 25896 1 38 38 LEU . 25896 1 39 39 GLN . 25896 1 40 40 MET . 25896 1 41 41 LEU . 25896 1 42 42 GLY . 25896 1 43 43 HIS . 25896 1 44 44 GLU . 25896 1 45 45 VAL . 25896 1 46 46 SER . 25896 1 47 47 ASP . 25896 1 48 48 LYS . 25896 1 49 49 GLN . 25896 1 50 50 LEU . 25896 1 51 51 THR . 25896 1 52 52 GLU . 25896 1 53 53 ILE . 25896 1 54 54 ILE . 25896 1 55 55 VAL . 25896 1 56 56 GLU . 25896 1 57 57 VAL . 25896 1 58 58 ASP . 25896 1 59 59 ALA . 25896 1 60 60 ASP . 25896 1 61 61 GLY . 25896 1 62 62 SER . 25896 1 63 63 GLY . 25896 1 64 64 GLN . 25896 1 65 65 LEU . 25896 1 66 66 GLU . 25896 1 67 67 PHE . 25896 1 68 68 GLU . 25896 1 69 69 GLU . 25896 1 70 70 PHE . 25896 1 71 71 VAL . 25896 1 72 72 THR . 25896 1 73 73 LEU . 25896 1 74 74 ALA . 25896 1 75 75 ALA . 25896 1 76 76 ARG . 25896 1 77 77 PHE . 25896 1 78 78 LEU . 25896 1 79 79 THR . 25896 1 80 80 GLU . 25896 1 81 81 ASP . 25896 1 82 82 ASN . 25896 1 83 83 GLU . 25896 1 84 84 GLU . 25896 1 85 85 ASP . 25896 1 86 86 SER . 25896 1 87 87 ALA . 25896 1 88 88 ALA . 25896 1 89 89 MET . 25896 1 90 90 MET . 25896 1 91 91 GLU . 25896 1 92 92 GLU . 25896 1 93 93 LEU . 25896 1 94 94 ARG . 25896 1 95 95 GLU . 25896 1 96 96 ALA . 25896 1 97 97 PHE . 25896 1 98 98 ARG . 25896 1 99 99 LEU . 25896 1 100 100 TYR . 25896 1 101 101 ASP . 25896 1 102 102 LYS . 25896 1 103 103 ASP . 25896 1 104 104 GLY . 25896 1 105 105 ASN . 25896 1 106 106 GLY . 25896 1 107 107 TYR . 25896 1 108 108 ILE . 25896 1 109 109 THR . 25896 1 110 110 THR . 25896 1 111 111 GLU . 25896 1 112 112 VAL . 25896 1 113 113 LEU . 25896 1 114 114 ARG . 25896 1 115 115 GLU . 25896 1 116 116 ILE . 25896 1 117 117 LEU . 25896 1 118 118 LYS . 25896 1 119 119 GLU . 25896 1 120 120 LEU . 25896 1 121 121 ASP . 25896 1 122 122 ASP . 25896 1 123 123 LYS . 25896 1 124 124 ILE . 25896 1 125 125 THR . 25896 1 126 126 PRO . 25896 1 127 127 GLU . 25896 1 128 128 ASP . 25896 1 129 129 LEU . 25896 1 130 130 ASP . 25896 1 131 131 MET . 25896 1 132 132 MET . 25896 1 133 133 ILE . 25896 1 134 134 GLN . 25896 1 135 135 GLU . 25896 1 136 136 ILE . 25896 1 137 137 ASP . 25896 1 138 138 SER . 25896 1 139 139 ASP . 25896 1 140 140 GLY . 25896 1 141 141 SER . 25896 1 142 142 GLY . 25896 1 143 143 THR . 25896 1 144 144 VAL . 25896 1 145 145 ASP . 25896 1 146 146 PHE . 25896 1 147 147 ASP . 25896 1 148 148 GLU . 25896 1 149 149 PHE . 25896 1 150 150 MET . 25896 1 151 151 GLU . 25896 1 152 152 VAL . 25896 1 153 153 MET . 25896 1 154 154 ILE . 25896 1 155 155 GLY . 25896 1 156 156 GLY . 25896 1 157 157 ASP . 25896 1 158 158 GLU . 25896 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25896 1 . VAL 2 2 25896 1 . ALA 3 3 25896 1 . MET 4 4 25896 1 . ASP 5 5 25896 1 . ASP 6 6 25896 1 . LEU 7 7 25896 1 . ASP 8 8 25896 1 . LYS 9 9 25896 1 . ASP 10 10 25896 1 . GLN 11 11 25896 1 . ILE 12 12 25896 1 . ALA 13 13 25896 1 . LEU 14 14 25896 1 . LEU 15 15 25896 1 . LYS 16 16 25896 1 . ARG 17 17 25896 1 . ALA 18 18 25896 1 . PHE 19 19 25896 1 . GLU 20 20 25896 1 . ALA 21 21 25896 1 . PHE 22 22 25896 1 . ALA 23 23 25896 1 . GLN 24 24 25896 1 . GLU 25 25 25896 1 . LYS 26 26 25896 1 . SER 27 27 25896 1 . TYR 28 28 25896 1 . ILE 29 29 25896 1 . GLU 30 30 25896 1 . ALA 31 31 25896 1 . ASN 32 32 25896 1 . MET 33 33 25896 1 . VAL 34 34 25896 1 . GLY 35 35 25896 1 . THR 36 36 25896 1 . ILE 37 37 25896 1 . LEU 38 38 25896 1 . GLN 39 39 25896 1 . MET 40 40 25896 1 . LEU 41 41 25896 1 . GLY 42 42 25896 1 . HIS 43 43 25896 1 . GLU 44 44 25896 1 . VAL 45 45 25896 1 . SER 46 46 25896 1 . ASP 47 47 25896 1 . LYS 48 48 25896 1 . GLN 49 49 25896 1 . LEU 50 50 25896 1 . THR 51 51 25896 1 . GLU 52 52 25896 1 . ILE 53 53 25896 1 . ILE 54 54 25896 1 . VAL 55 55 25896 1 . GLU 56 56 25896 1 . VAL 57 57 25896 1 . ASP 58 58 25896 1 . ALA 59 59 25896 1 . ASP 60 60 25896 1 . GLY 61 61 25896 1 . SER 62 62 25896 1 . GLY 63 63 25896 1 . GLN 64 64 25896 1 . LEU 65 65 25896 1 . GLU 66 66 25896 1 . PHE 67 67 25896 1 . GLU 68 68 25896 1 . GLU 69 69 25896 1 . PHE 70 70 25896 1 . VAL 71 71 25896 1 . THR 72 72 25896 1 . LEU 73 73 25896 1 . ALA 74 74 25896 1 . ALA 75 75 25896 1 . ARG 76 76 25896 1 . PHE 77 77 25896 1 . LEU 78 78 25896 1 . THR 79 79 25896 1 . GLU 80 80 25896 1 . ASP 81 81 25896 1 . ASN 82 82 25896 1 . GLU 83 83 25896 1 . GLU 84 84 25896 1 . ASP 85 85 25896 1 . SER 86 86 25896 1 . ALA 87 87 25896 1 . ALA 88 88 25896 1 . MET 89 89 25896 1 . MET 90 90 25896 1 . GLU 91 91 25896 1 . GLU 92 92 25896 1 . LEU 93 93 25896 1 . ARG 94 94 25896 1 . GLU 95 95 25896 1 . ALA 96 96 25896 1 . PHE 97 97 25896 1 . ARG 98 98 25896 1 . LEU 99 99 25896 1 . TYR 100 100 25896 1 . ASP 101 101 25896 1 . LYS 102 102 25896 1 . ASP 103 103 25896 1 . GLY 104 104 25896 1 . ASN 105 105 25896 1 . GLY 106 106 25896 1 . TYR 107 107 25896 1 . ILE 108 108 25896 1 . THR 109 109 25896 1 . THR 110 110 25896 1 . GLU 111 111 25896 1 . VAL 112 112 25896 1 . LEU 113 113 25896 1 . ARG 114 114 25896 1 . GLU 115 115 25896 1 . ILE 116 116 25896 1 . LEU 117 117 25896 1 . LYS 118 118 25896 1 . GLU 119 119 25896 1 . LEU 120 120 25896 1 . ASP 121 121 25896 1 . ASP 122 122 25896 1 . LYS 123 123 25896 1 . ILE 124 124 25896 1 . THR 125 125 25896 1 . PRO 126 126 25896 1 . GLU 127 127 25896 1 . ASP 128 128 25896 1 . LEU 129 129 25896 1 . ASP 130 130 25896 1 . MET 131 131 25896 1 . MET 132 132 25896 1 . ILE 133 133 25896 1 . GLN 134 134 25896 1 . GLU 135 135 25896 1 . ILE 136 136 25896 1 . ASP 137 137 25896 1 . SER 138 138 25896 1 . ASP 139 139 25896 1 . GLY 140 140 25896 1 . SER 141 141 25896 1 . GLY 142 142 25896 1 . THR 143 143 25896 1 . VAL 144 144 25896 1 . ASP 145 145 25896 1 . PHE 146 146 25896 1 . ASP 147 147 25896 1 . GLU 148 148 25896 1 . PHE 149 149 25896 1 . MET 150 150 25896 1 . GLU 151 151 25896 1 . VAL 152 152 25896 1 . MET 153 153 25896 1 . ILE 154 154 25896 1 . GLY 155 155 25896 1 . GLY 156 156 25896 1 . ASP 157 157 25896 1 . GLU 158 158 25896 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 25896 _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 $apo_TnC . 212017 organism . 'Lethocerus Indicus' 'Lethocerus Indicus' . . Eukaryota Metazoa Lethocerus Indicus . . . . . . . . . . . . . 25896 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 25896 _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 $apo_TnC . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pet11a . . . 25896 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25896 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20mM TRIS, 100mM KCl, 2mM DTT pH6.8' _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 'apo TnC' '[U-98% 13C; U-98% 15N]' . . 1 $apo_TnC . protein . 0.5 1.0 mM . . . . 25896 1 2 TRIS [U-2H] . . . . . buffer 20 . . mM . . . . 25896 1 3 KCl 'natural abundance' . . . . . salt 100 . . mM . . . . 25896 1 4 DTT [U-2H] . . . . . . 2 . . mM . . . . 25896 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25896 1 6 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25896 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 25896 _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' 0.1 . M 25896 1 pH 6.8 . pH 25896 1 pressure 1 . atm 25896 1 temperature 298.2 . K 25896 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25896 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25896 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25896 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 25896 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25896 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25896 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25896 _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 . 600 . . . 25896 1 2 spectrometer_2 Bruker Avance . 700 . . . 25896 1 3 spectrometer_3 Bruker Avance . 800 . . . 25896 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 25896 _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 . . . . . . . . . . . . . . . . . . . . . 25896 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25896 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25896 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25896 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25896 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25896 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25896 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 25896 _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 acetate 'methyl carbon' . . . . ppm 54 internal direct 1 . . . . . 25896 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 25896 1 N 15 '[15N] ammonium nitrate' nitrogen . . . . ppm 118 internal direct 1 . . . . . 25896 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 25896 _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' 1 $sample_1 isotropic 25896 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 25896 1 3 '3D CBCA(CO)NH' 1 $sample_1 isotropic 25896 1 4 '3D HNCO' 1 $sample_1 isotropic 25896 1 5 '3D HNCA' 1 $sample_1 isotropic 25896 1 6 '3D HN(CO)CA' 1 $sample_1 isotropic 25896 1 7 '3D HNCACB' 1 $sample_1 isotropic 25896 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 $XEASY . . 25896 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 1 1 MET C C 13 175.889 0.000 . . . . . . 1 M C . 25896 1 2 . 1 1 1 1 MET CA C 13 55.790 0.000 . . . . . . 1 M CA . 25896 1 3 . 1 1 1 1 MET CB C 13 33.118 0.000 . . . . . . 1 M CB . 25896 1 4 . 1 1 2 2 VAL H H 1 8.232 0.000 . . . . . . 2 V HN . 25896 1 5 . 1 1 2 2 VAL C C 13 175.126 0.000 . . . . . . 2 V C . 25896 1 6 . 1 1 2 2 VAL CA C 13 61.986 0.000 . . . . . . 2 V CA . 25896 1 7 . 1 1 2 2 VAL CB C 13 32.845 0.000 . . . . . . 2 V CB . 25896 1 8 . 1 1 2 2 VAL N N 15 122.199 0.000 . . . . . . 2 V N . 25896 1 9 . 1 1 3 3 ALA H H 1 8.616 0.000 . . . . . . 3 A HN . 25896 1 10 . 1 1 3 3 ALA C C 13 177.936 0.000 . . . . . . 3 A C . 25896 1 11 . 1 1 3 3 ALA CA C 13 52.318 0.000 . . . . . . 3 A CA . 25896 1 12 . 1 1 3 3 ALA CB C 13 19.501 0.000 . . . . . . 3 A CB . 25896 1 13 . 1 1 3 3 ALA N N 15 128.529 0.000 . . . . . . 3 A N . 25896 1 14 . 1 1 4 4 MET H H 1 8.431 0.000 . . . . . . 4 M HN . 25896 1 15 . 1 1 4 4 MET C C 13 176.812 0.000 . . . . . . 4 M C . 25896 1 16 . 1 1 4 4 MET CA C 13 57.424 0.000 . . . . . . 4 M CA . 25896 1 17 . 1 1 4 4 MET CB C 13 32.233 0.000 . . . . . . 4 M CB . 25896 1 18 . 1 1 4 4 MET N N 15 118.953 0.000 . . . . . . 4 M N . 25896 1 19 . 1 1 5 5 ASP H H 1 8.077 0.000 . . . . . . 5 D HN . 25896 1 20 . 1 1 5 5 ASP C C 13 176.170 0.000 . . . . . . 5 D C . 25896 1 21 . 1 1 5 5 ASP CA C 13 55.382 0.000 . . . . . . 5 D CA . 25896 1 22 . 1 1 5 5 ASP CB C 13 40.675 0.000 . . . . . . 5 D CB . 25896 1 23 . 1 1 5 5 ASP N N 15 116.505 0.000 . . . . . . 5 D N . 25896 1 24 . 1 1 6 6 ASP H H 1 7.898 0.000 . . . . . . 6 D HN . 25896 1 25 . 1 1 6 6 ASP C C 13 176.170 0.000 . . . . . . 6 D C . 25896 1 26 . 1 1 6 6 ASP CA C 13 54.701 0.000 . . . . . . 6 D CA . 25896 1 27 . 1 1 6 6 ASP CB C 13 41.424 0.000 . . . . . . 6 D CB . 25896 1 28 . 1 1 6 6 ASP N N 15 117.954 0.000 . . . . . . 6 D N . 25896 1 29 . 1 1 7 7 LEU H H 1 7.503 0.000 . . . . . . 7 L HN . 25896 1 30 . 1 1 7 7 LEU C C 13 176.411 0.000 . . . . . . 7 L C . 25896 1 31 . 1 1 7 7 LEU CA C 13 54.292 0.000 . . . . . . 7 L CA . 25896 1 32 . 1 1 7 7 LEU CB C 13 42.854 0.000 . . . . . . 7 L CB . 25896 1 33 . 1 1 7 7 LEU N N 15 120.414 0.000 . . . . . . 7 L N . 25896 1 34 . 1 1 8 8 ASP H H 1 8.655 0.000 . . . . . . 8 D HN . 25896 1 35 . 1 1 8 8 ASP C C 13 177.093 0.000 . . . . . . 8 D C . 25896 1 36 . 1 1 8 8 ASP CA C 13 53.339 0.000 . . . . . . 8 D CA . 25896 1 37 . 1 1 8 8 ASP CB C 13 42.309 0.000 . . . . . . 8 D CB . 25896 1 38 . 1 1 8 8 ASP N N 15 121.175 0.000 . . . . . . 8 D N . 25896 1 39 . 1 1 9 9 LYS H H 1 8.577 0.000 . . . . . . 9 K HN . 25896 1 40 . 1 1 9 9 LYS C C 13 179.060 0.000 . . . . . . 9 K C . 25896 1 41 . 1 1 9 9 LYS CA C 13 59.399 0.000 . . . . . . 9 K CA . 25896 1 42 . 1 1 9 9 LYS CB C 13 31.960 0.000 . . . . . . 9 K CB . 25896 1 43 . 1 1 9 9 LYS N N 15 119.877 0.000 . . . . . . 9 K N . 25896 1 44 . 1 1 10 10 ASP H H 1 8.530 0.000 . . . . . . 10 D HN . 25896 1 45 . 1 1 10 10 ASP C C 13 175.966 0.000 . . . . . . 10 D C . 25896 1 46 . 1 1 10 10 ASP CA C 13 57.288 0.000 . . . . . . 10 D CA . 25896 1 47 . 1 1 10 10 ASP CB C 13 39.994 0.000 . . . . . . 10 D CB . 25896 1 48 . 1 1 10 10 ASP N N 15 121.525 0.000 . . . . . . 10 D N . 25896 1 49 . 1 1 11 11 GLN H H 1 8.343 0.000 . . . . . . 11 Q HN . 25896 1 50 . 1 1 11 11 GLN C C 13 178.658 0.000 . . . . . . 11 Q C . 25896 1 51 . 1 1 11 11 GLN CA C 13 58.922 0.000 . . . . . . 11 Q CA . 25896 1 52 . 1 1 11 11 GLN CB C 13 29.305 0.000 . . . . . . 11 Q CB . 25896 1 53 . 1 1 11 11 GLN N N 15 122.549 0.000 . . . . . . 11 Q N . 25896 1 54 . 1 1 12 12 ILE H H 1 8.220 0.000 . . . . . . 12 I HN . 25896 1 55 . 1 1 12 12 ILE C C 13 177.494 0.000 . . . . . . 12 I C . 25896 1 56 . 1 1 12 12 ILE CA C 13 64.505 0.000 . . . . . . 12 I CA . 25896 1 57 . 1 1 12 12 ILE CB C 13 36.726 0.000 . . . . . . 12 I CB . 25896 1 58 . 1 1 12 12 ILE N N 15 118.903 0.000 . . . . . . 12 I N . 25896 1 59 . 1 1 13 13 ALA H H 1 7.873 0.000 . . . . . . 13 A HN . 25896 1 60 . 1 1 13 13 ALA C C 13 180.585 0.000 . . . . . . 13 A C . 25896 1 61 . 1 1 13 13 ALA CA C 13 55.313 0.000 . . . . . . 13 A CA . 25896 1 62 . 1 1 13 13 ALA CB C 13 17.935 0.000 . . . . . . 13 A CB . 25896 1 63 . 1 1 13 13 ALA N N 15 121.275 0.000 . . . . . . 13 A N . 25896 1 64 . 1 1 14 14 LEU H H 1 7.776 0.000 . . . . . . 14 L HN . 25896 1 65 . 1 1 14 14 LEU C C 13 179.739 0.000 . . . . . . 14 L C . 25896 1 66 . 1 1 14 14 LEU CA C 13 58.854 0.000 . . . . . . 14 L CA . 25896 1 67 . 1 1 14 14 LEU CB C 13 41.969 0.000 . . . . . . 14 L CB . 25896 1 68 . 1 1 14 14 LEU N N 15 120.326 0.000 . . . . . . 14 L N . 25896 1 69 . 1 1 15 15 LEU H H 1 8.223 0.000 . . . . . . 15 L HN . 25896 1 70 . 1 1 15 15 LEU C C 13 178.939 0.000 . . . . . . 15 L C . 25896 1 71 . 1 1 15 15 LEU CA C 13 58.105 0.000 . . . . . . 15 L CA . 25896 1 72 . 1 1 15 15 LEU CB C 13 41.492 0.000 . . . . . . 15 L CB . 25896 1 73 . 1 1 15 15 LEU N N 15 119.777 0.000 . . . . . . 15 L N . 25896 1 74 . 1 1 16 16 LYS H H 1 9.149 0.000 . . . . . . 16 K HN . 25896 1 75 . 1 1 16 16 LYS C C 13 178.056 0.000 . . . . . . 16 K C . 25896 1 76 . 1 1 16 16 LYS CA C 13 59.739 0.000 . . . . . . 16 K CA . 25896 1 77 . 1 1 16 16 LYS CB C 13 32.233 0.000 . . . . . . 16 K CB . 25896 1 78 . 1 1 16 16 LYS N N 15 121.450 0.000 . . . . . . 16 K N . 25896 1 79 . 1 1 17 17 ARG H H 1 8.037 0.000 . . . . . . 17 R HN . 25896 1 80 . 1 1 17 17 ARG C C 13 179.581 0.000 . . . . . . 17 R C . 25896 1 81 . 1 1 17 17 ARG CA C 13 59.399 0.000 . . . . . . 17 R CA . 25896 1 82 . 1 1 17 17 ARG CB C 13 30.190 0.000 . . . . . . 17 R CB . 25896 1 83 . 1 1 17 17 ARG N N 15 118.403 0.000 . . . . . . 17 R N . 25896 1 84 . 1 1 18 18 ALA H H 1 7.961 0.000 . . . . . . 18 A HN . 25896 1 85 . 1 1 18 18 ALA C C 13 178.096 0.000 . . . . . . 18 A C . 25896 1 86 . 1 1 18 18 ALA CA C 13 55.041 0.000 . . . . . . 18 A CA . 25896 1 87 . 1 1 18 18 ALA CB C 13 18.616 0.000 . . . . . . 18 A CB . 25896 1 88 . 1 1 18 18 ALA N N 15 122.162 0.000 . . . . . . 18 A N . 25896 1 89 . 1 1 19 19 PHE H H 1 8.769 0.000 . . . . . . 19 F HN . 25896 1 90 . 1 1 19 19 PHE C C 13 177.695 0.000 . . . . . . 19 F C . 25896 1 91 . 1 1 19 19 PHE CA C 13 62.054 0.000 . . . . . . 19 F CA . 25896 1 92 . 1 1 19 19 PHE CB C 13 40.199 0.000 . . . . . . 19 F CB . 25896 1 93 . 1 1 19 19 PHE N N 15 117.404 0.000 . . . . . . 19 F N . 25896 1 94 . 1 1 20 20 GLU H H 1 8.961 0.000 . . . . . . 20 E HN . 25896 1 95 . 1 1 20 20 GLU C C 13 179.260 0.000 . . . . . . 20 E C . 25896 1 96 . 1 1 20 20 GLU CA C 13 59.330 0.000 . . . . . . 20 E CA . 25896 1 97 . 1 1 20 20 GLU CB C 13 29.305 0.000 . . . . . . 20 E CB . 25896 1 98 . 1 1 20 20 GLU N N 15 117.254 0.000 . . . . . . 20 E N . 25896 1 99 . 1 1 21 21 ALA H H 1 7.757 0.000 . . . . . . 21 A HN . 25896 1 100 . 1 1 21 21 ALA C C 13 178.618 0.000 . . . . . . 21 A C . 25896 1 101 . 1 1 21 21 ALA CA C 13 54.428 0.000 . . . . . . 21 A CA . 25896 1 102 . 1 1 21 21 ALA CB C 13 17.458 0.000 . . . . . . 21 A CB . 25896 1 103 . 1 1 21 21 ALA N N 15 121.225 0.000 . . . . . . 21 A N . 25896 1 104 . 1 1 22 22 PHE H H 1 7.321 0.000 . . . . . . 22 F HN . 25896 1 105 . 1 1 22 22 PHE C C 13 176.571 0.000 . . . . . . 22 F C . 25896 1 106 . 1 1 22 22 PHE CA C 13 59.535 0.000 . . . . . . 22 F CA . 25896 1 107 . 1 1 22 22 PHE CB C 13 40.539 0.000 . . . . . . 22 F CB . 25896 1 108 . 1 1 22 22 PHE N N 15 114.898 0.000 . . . . . . 22 F N . 25896 1 109 . 1 1 23 23 ALA H H 1 8.585 0.000 . . . . . . 23 A HN . 25896 1 110 . 1 1 23 23 ALA C C 13 176.571 0.000 . . . . . . 23 A C . 25896 1 111 . 1 1 23 23 ALA CA C 13 54.428 0.000 . . . . . . 23 A CA . 25896 1 112 . 1 1 23 23 ALA CB C 13 18.548 0.000 . . . . . . 23 A CB . 25896 1 113 . 1 1 23 23 ALA N N 15 124.401 0.000 . . . . . . 23 A N . 25896 1 114 . 1 1 24 24 GLN H H 1 7.996 0.000 . . . . . . 24 Q HN . 25896 1 115 . 1 1 24 24 GLN C C 13 175.407 0.000 . . . . . . 24 Q C . 25896 1 116 . 1 1 24 24 GLN CA C 13 57.424 0.000 . . . . . . 24 Q CA . 25896 1 117 . 1 1 24 24 GLN CB C 13 26.377 0.000 . . . . . . 24 Q CB . 25896 1 118 . 1 1 24 24 GLN N N 15 112.809 0.000 . . . . . . 24 Q N . 25896 1 119 . 1 1 25 25 GLU H H 1 9.102 0.000 . . . . . . 25 E HN . 25896 1 120 . 1 1 25 25 GLU C C 13 176.491 0.000 . . . . . . 25 E C . 25896 1 121 . 1 1 25 25 GLU CA C 13 57.492 0.000 . . . . . . 25 E CA . 25896 1 122 . 1 1 25 25 GLU CB C 13 28.079 0.000 . . . . . . 25 E CB . 25896 1 123 . 1 1 25 25 GLU N N 15 119.927 0.000 . . . . . . 25 E N . 25896 1 124 . 1 1 26 26 LYS H H 1 7.922 0.000 . . . . . . 26 K HN . 25896 1 125 . 1 1 26 26 LYS C C 13 175.688 0.000 . . . . . . 26 K C . 25896 1 126 . 1 1 26 26 LYS CA C 13 55.518 0.000 . . . . . . 26 K CA . 25896 1 127 . 1 1 26 26 LYS CB C 13 33.322 0.000 . . . . . . 26 K CB . 25896 1 128 . 1 1 26 26 LYS N N 15 120.076 0.000 . . . . . . 26 K N . 25896 1 129 . 1 1 27 27 SER H H 1 8.377 0.000 . . . . . . 27 S HN . 25896 1 130 . 1 1 27 27 SER C C 13 172.638 0.000 . . . . . . 27 S C . 25896 1 131 . 1 1 27 27 SER CA C 13 58.173 0.000 . . . . . . 27 S CA . 25896 1 132 . 1 1 27 27 SER CB C 13 63.824 0.000 . . . . . . 27 S CB . 25896 1 133 . 1 1 27 27 SER N N 15 111.101 0.000 . . . . . . 27 S N . 25896 1 134 . 1 1 28 28 TYR H H 1 6.775 0.000 . . . . . . 28 Y HN . 25896 1 135 . 1 1 28 28 TYR C C 13 173.280 0.000 . . . . . . 28 Y C . 25896 1 136 . 1 1 28 28 TYR CA C 13 54.837 0.000 . . . . . . 28 Y CA . 25896 1 137 . 1 1 28 28 TYR CB C 13 41.220 0.000 . . . . . . 28 Y CB . 25896 1 138 . 1 1 28 28 TYR N N 15 114.988 0.000 . . . . . . 28 Y N . 25896 1 139 . 1 1 29 29 ILE H H 1 8.574 0.000 . . . . . . 29 I HN . 25896 1 140 . 1 1 29 29 ILE C C 13 179.056 0.000 . . . . . . 29 I C . 25896 1 141 . 1 1 29 29 ILE CA C 13 58.173 0.000 . . . . . . 29 I CA . 25896 1 142 . 1 1 29 29 ILE CB C 13 40.947 0.000 . . . . . . 29 I CB . 25896 1 143 . 1 1 29 29 ILE N N 15 110.125 0.000 . . . . . . 29 I N . 25896 1 144 . 1 1 30 30 GLU H H 1 8.333 0.000 . . . . . . 30 E HN . 25896 1 145 . 1 1 30 30 GLU CA C 13 55.994 0.000 . . . . . . 30 E CA . 25896 1 146 . 1 1 30 30 GLU CB C 13 30.326 0.000 . . . . . . 30 E CB . 25896 1 147 . 1 1 30 30 GLU N N 15 122.687 0.000 . . . . . . 30 E N . 25896 1 148 . 1 1 31 31 ALA H H 1 8.738 0.000 . . . . . . 31 A HN . 25896 1 149 . 1 1 31 31 ALA C C 13 178.618 0.000 . . . . . . 31 A C . 25896 1 150 . 1 1 31 31 ALA CA C 13 55.313 0.000 . . . . . . 31 A CA . 25896 1 151 . 1 1 31 31 ALA CB C 13 17.799 0.000 . . . . . . 31 A CB . 25896 1 152 . 1 1 31 31 ALA N N 15 125.576 0.000 . . . . . . 31 A N . 25896 1 153 . 1 1 32 32 ASN H H 1 8.444 0.000 . . . . . . 32 N HN . 25896 1 154 . 1 1 32 32 ASN C C 13 176.611 0.000 . . . . . . 32 N C . 25896 1 155 . 1 1 32 32 ASN CA C 13 54.633 0.000 . . . . . . 32 N CA . 25896 1 156 . 1 1 32 32 ASN CB C 13 37.135 0.000 . . . . . . 32 N CB . 25896 1 157 . 1 1 32 32 ASN N N 15 112.185 0.000 . . . . . . 32 N N . 25896 1 158 . 1 1 33 33 MET H H 1 8.072 0.000 . . . . . . 33 M HN . 25896 1 159 . 1 1 33 33 MET C C 13 177.133 0.000 . . . . . . 33 M C . 25896 1 160 . 1 1 33 33 MET CA C 13 55.313 0.000 . . . . . . 33 M CA . 25896 1 161 . 1 1 33 33 MET CB C 13 32.505 0.000 . . . . . . 33 M CB . 25896 1 162 . 1 1 33 33 MET N N 15 118.004 0.000 . . . . . . 33 M N . 25896 1 163 . 1 1 34 34 VAL H H 1 7.593 0.000 . . . . . . 34 V HN . 25896 1 164 . 1 1 34 34 VAL C C 13 177.053 0.000 . . . . . . 34 V C . 25896 1 165 . 1 1 34 34 VAL CA C 13 67.569 0.000 . . . . . . 34 V CA . 25896 1 166 . 1 1 34 34 VAL CB C 13 31.075 0.000 . . . . . . 34 V CB . 25896 1 167 . 1 1 34 34 VAL N N 15 118.828 0.000 . . . . . . 34 V N . 25896 1 168 . 1 1 35 35 GLY H H 1 8.872 0.000 . . . . . . 35 G HN . 25896 1 169 . 1 1 35 35 GLY C C 13 176.090 0.000 . . . . . . 35 G C . 25896 1 170 . 1 1 35 35 GLY CA C 13 47.824 0.000 . . . . . . 35 G CA . 25896 1 171 . 1 1 35 35 GLY N N 15 107.270 0.000 . . . . . . 35 G N . 25896 1 172 . 1 1 36 36 THR H H 1 7.681 0.000 . . . . . . 36 T HN . 25896 1 173 . 1 1 36 36 THR C C 13 176.330 0.000 . . . . . . 36 T C . 25896 1 174 . 1 1 36 36 THR CA C 13 66.275 0.000 . . . . . . 36 T CA . 25896 1 175 . 1 1 36 36 THR CB C 13 68.522 0.000 . . . . . . 36 T CB . 25896 1 176 . 1 1 36 36 THR N N 15 119.527 0.000 . . . . . . 36 T N . 25896 1 177 . 1 1 37 37 ILE H H 1 7.725 0.000 . . . . . . 37 I HN . 25896 1 178 . 1 1 37 37 ILE C C 13 177.855 0.000 . . . . . . 37 I C . 25896 1 179 . 1 1 37 37 ILE CA C 13 65.799 0.000 . . . . . . 37 I CA . 25896 1 180 . 1 1 37 37 ILE CB C 13 37.543 0.000 . . . . . . 37 I CB . 25896 1 181 . 1 1 37 37 ILE N N 15 122.636 0.000 . . . . . . 37 I N . 25896 1 182 . 1 1 38 38 LEU H H 1 8.364 0.000 . . . . . . 38 L HN . 25896 1 183 . 1 1 38 38 LEU C C 13 179.340 0.000 . . . . . . 38 L C . 25896 1 184 . 1 1 38 38 LEU CA C 13 58.581 0.000 . . . . . . 38 L CA . 25896 1 185 . 1 1 38 38 LEU CB C 13 39.858 0.000 . . . . . . 38 L CB . 25896 1 186 . 1 1 38 38 LEU N N 15 118.253 0.000 . . . . . . 38 L N . 25896 1 187 . 1 1 39 39 GLN H H 1 8.065 0.000 . . . . . . 39 Q HN . 25896 1 188 . 1 1 39 39 GLN C C 13 180.544 0.000 . . . . . . 39 Q C . 25896 1 189 . 1 1 39 39 GLN CA C 13 59.399 0.000 . . . . . . 39 Q CA . 25896 1 190 . 1 1 39 39 GLN CB C 13 28.147 0.000 . . . . . . 39 Q CB . 25896 1 191 . 1 1 39 39 GLN N N 15 119.102 0.000 . . . . . . 39 Q N . 25896 1 192 . 1 1 40 40 MET H H 1 8.079 0.000 . . . . . . 40 M HN . 25896 1 193 . 1 1 40 40 MET C C 13 177.936 0.000 . . . . . . 40 M C . 25896 1 194 . 1 1 40 40 MET CA C 13 58.786 0.000 . . . . . . 40 M CA . 25896 1 195 . 1 1 40 40 MET CB C 13 31.824 0.000 . . . . . . 40 M CB . 25896 1 196 . 1 1 40 40 MET N N 15 122.586 0.000 . . . . . . 40 M N . 25896 1 197 . 1 1 41 41 LEU H H 1 7.702 0.000 . . . . . . 41 L HN . 25896 1 198 . 1 1 41 41 LEU C C 13 176.330 0.000 . . . . . . 41 L C . 25896 1 199 . 1 1 41 41 LEU CA C 13 54.769 0.000 . . . . . . 41 L CA . 25896 1 200 . 1 1 41 41 LEU CB C 13 42.377 0.000 . . . . . . 41 L CB . 25896 1 201 . 1 1 41 41 LEU N N 15 118.104 0.000 . . . . . . 41 L N . 25896 1 202 . 1 1 42 42 GLY H H 1 7.835 0.000 . . . . . . 42 G HN . 25896 1 203 . 1 1 42 42 GLY C C 13 173.842 0.000 . . . . . . 42 G C . 25896 1 204 . 1 1 42 42 GLY CA C 13 45.101 0.000 . . . . . . 42 G CA . 25896 1 205 . 1 1 42 42 GLY N N 15 106.529 0.000 . . . . . . 42 G N . 25896 1 206 . 1 1 43 43 HIS H H 1 8.206 0.000 . . . . . . 43 H HN . 25896 1 207 . 1 1 43 43 HIS C C 13 172.718 0.000 . . . . . . 43 H C . 25896 1 208 . 1 1 43 43 HIS CA C 13 54.496 0.000 . . . . . . 43 H CA . 25896 1 209 . 1 1 43 43 HIS CB C 13 30.735 0.000 . . . . . . 43 H CB . 25896 1 210 . 1 1 43 43 HIS N N 15 120.201 0.000 . . . . . . 43 H N . 25896 1 211 . 1 1 44 44 GLU H H 1 8.535 0.000 . . . . . . 44 E HN . 25896 1 212 . 1 1 44 44 GLU C C 13 175.488 0.000 . . . . . . 44 E C . 25896 1 213 . 1 1 44 44 GLU CA C 13 56.062 0.000 . . . . . . 44 E CA . 25896 1 214 . 1 1 44 44 GLU CB C 13 29.645 0.000 . . . . . . 44 E CB . 25896 1 215 . 1 1 44 44 GLU N N 15 123.860 0.000 . . . . . . 44 E N . 25896 1 216 . 1 1 45 45 VAL H H 1 8.268 0.000 . . . . . . 45 V HN . 25896 1 217 . 1 1 45 45 VAL C C 13 175.046 0.000 . . . . . . 45 V C . 25896 1 218 . 1 1 45 45 VAL CA C 13 60.420 0.000 . . . . . . 45 V CA . 25896 1 219 . 1 1 45 45 VAL CB C 13 33.867 0.000 . . . . . . 45 V CB . 25896 1 220 . 1 1 45 45 VAL N N 15 124.257 0.000 . . . . . . 45 V N . 25896 1 221 . 1 1 46 46 SER H H 1 8.718 0.000 . . . . . . 46 S HN . 25896 1 222 . 1 1 46 46 SER C C 13 174.645 0.000 . . . . . . 46 S C . 25896 1 223 . 1 1 46 46 SER CA C 13 57.492 0.000 . . . . . . 46 S CA . 25896 1 224 . 1 1 46 46 SER CB C 13 64.709 0.000 . . . . . . 46 S CB . 25896 1 225 . 1 1 46 46 SER N N 15 121.675 0.000 . . . . . . 46 S N . 25896 1 226 . 1 1 47 47 ASP H H 1 8.838 0.000 . . . . . . 47 D HN . 25896 1 227 . 1 1 47 47 ASP C C 13 178.499 0.000 . . . . . . 47 D C . 25896 1 228 . 1 1 47 47 ASP CA C 13 57.833 0.000 . . . . . . 47 D CA . 25896 1 229 . 1 1 47 47 ASP CB C 13 40.335 0.000 . . . . . . 47 D CB . 25896 1 230 . 1 1 47 47 ASP N N 15 122.823 0.000 . . . . . . 47 D N . 25896 1 231 . 1 1 48 48 LYS H H 1 8.336 0.000 . . . . . . 48 K HN . 25896 1 232 . 1 1 48 48 LYS C C 13 178.578 0.000 . . . . . . 48 K C . 25896 1 233 . 1 1 48 48 LYS CA C 13 59.262 0.000 . . . . . . 48 K CA . 25896 1 234 . 1 1 48 48 LYS CB C 13 32.437 0.000 . . . . . . 48 K CB . 25896 1 235 . 1 1 48 48 LYS N N 15 120.076 0.000 . . . . . . 48 K N . 25896 1 236 . 1 1 49 49 GLN H H 1 7.674 0.000 . . . . . . 49 Q HN . 25896 1 237 . 1 1 49 49 GLN C C 13 178.537 0.000 . . . . . . 49 Q C . 25896 1 238 . 1 1 49 49 GLN CA C 13 58.377 0.000 . . . . . . 49 Q CA . 25896 1 239 . 1 1 49 49 GLN CB C 13 29.033 0.000 . . . . . . 49 Q CB . 25896 1 240 . 1 1 49 49 GLN N N 15 118.703 0.000 . . . . . . 49 Q N . 25896 1 241 . 1 1 50 50 LEU H H 1 8.376 0.000 . . . . . . 50 L HN . 25896 1 242 . 1 1 50 50 LEU C C 13 178.417 0.000 . . . . . . 50 L C . 25896 1 243 . 1 1 50 50 LEU CA C 13 57.696 0.000 . . . . . . 50 L CA . 25896 1 244 . 1 1 50 50 LEU CB C 13 41.492 0.000 . . . . . . 50 L CB . 25896 1 245 . 1 1 50 50 LEU N N 15 119.546 0.000 . . . . . . 50 L N . 25896 1 246 . 1 1 51 51 THR H H 1 8.197 0.000 . . . . . . 51 T HN . 25896 1 247 . 1 1 51 51 THR C C 13 175.769 0.000 . . . . . . 51 T C . 25896 1 248 . 1 1 51 51 THR CA C 13 66.820 0.000 . . . . . . 51 T CA . 25896 1 249 . 1 1 51 51 THR CB C 13 68.930 0.000 . . . . . . 51 T CB . 25896 1 250 . 1 1 51 51 THR N N 15 113.808 0.000 . . . . . . 51 T N . 25896 1 251 . 1 1 52 52 GLU H H 1 7.508 0.000 . . . . . . 52 E HN . 25896 1 252 . 1 1 52 52 GLU C C 13 178.738 0.000 . . . . . . 52 E C . 25896 1 253 . 1 1 52 52 GLU CA C 13 59.126 0.000 . . . . . . 52 E CA . 25896 1 254 . 1 1 52 52 GLU CB C 13 29.509 0.000 . . . . . . 52 E CB . 25896 1 255 . 1 1 52 52 GLU N N 15 118.637 0.000 . . . . . . 52 E N . 25896 1 256 . 1 1 53 53 ILE H H 1 7.894 0.000 . . . . . . 53 I HN . 25896 1 257 . 1 1 53 53 ILE C C 13 177.655 0.000 . . . . . . 53 I C . 25896 1 258 . 1 1 53 53 ILE CA C 13 63.960 0.000 . . . . . . 53 I CA . 25896 1 259 . 1 1 53 53 ILE CB C 13 37.952 0.000 . . . . . . 53 I CB . 25896 1 260 . 1 1 53 53 ILE N N 15 117.879 0.000 . . . . . . 53 I N . 25896 1 261 . 1 1 54 54 ILE H H 1 8.348 0.000 . . . . . . 54 I HN . 25896 1 262 . 1 1 54 54 ILE C C 13 177.374 0.000 . . . . . . 54 I C . 25896 1 263 . 1 1 54 54 ILE CA C 13 65.186 0.000 . . . . . . 54 I CA . 25896 1 264 . 1 1 54 54 ILE CB C 13 37.475 0.000 . . . . . . 54 I CB . 25896 1 265 . 1 1 54 54 ILE N N 15 121.450 0.000 . . . . . . 54 I N . 25896 1 266 . 1 1 55 55 VAL H H 1 7.658 0.000 . . . . . . 55 V HN . 25896 1 267 . 1 1 55 55 VAL C C 13 175.889 0.000 . . . . . . 55 V C . 25896 1 268 . 1 1 55 55 VAL CA C 13 64.981 0.000 . . . . . . 55 V CA . 25896 1 269 . 1 1 55 55 VAL CB C 13 31.416 0.000 . . . . . . 55 V CB . 25896 1 270 . 1 1 55 55 VAL N N 15 117.130 0.000 . . . . . . 55 V N . 25896 1 271 . 1 1 56 56 GLU H H 1 7.481 0.000 . . . . . . 56 E HN . 25896 1 272 . 1 1 56 56 GLU C C 13 178.136 0.000 . . . . . . 56 E C . 25896 1 273 . 1 1 56 56 GLU CA C 13 58.650 0.000 . . . . . . 56 E CA . 25896 1 274 . 1 1 56 56 GLU CB C 13 29.986 0.000 . . . . . . 56 E CB . 25896 1 275 . 1 1 56 56 GLU N N 15 118.456 0.000 . . . . . . 56 E N . 25896 1 276 . 1 1 57 57 VAL H H 1 7.771 0.000 . . . . . . 57 V HN . 25896 1 277 . 1 1 57 57 VAL C C 13 176.090 0.000 . . . . . . 57 V C . 25896 1 278 . 1 1 57 57 VAL CA C 13 62.667 0.000 . . . . . . 57 V CA . 25896 1 279 . 1 1 57 57 VAL CB C 13 32.505 0.000 . . . . . . 57 V CB . 25896 1 280 . 1 1 57 57 VAL N N 15 113.009 0.000 . . . . . . 57 V N . 25896 1 281 . 1 1 58 58 ASP H H 1 8.260 0.000 . . . . . . 58 D HN . 25896 1 282 . 1 1 58 58 ASP C C 13 177.053 0.000 . . . . . . 58 D C . 25896 1 283 . 1 1 58 58 ASP CA C 13 53.135 0.000 . . . . . . 58 D CA . 25896 1 284 . 1 1 58 58 ASP CB C 13 39.926 0.000 . . . . . . 58 D CB . 25896 1 285 . 1 1 58 58 ASP N N 15 121.725 0.000 . . . . . . 58 D N . 25896 1 286 . 1 1 59 59 ALA H H 1 8.142 0.000 . . . . . . 59 A HN . 25896 1 287 . 1 1 59 59 ALA C C 13 178.899 0.000 . . . . . . 59 A C . 25896 1 288 . 1 1 59 59 ALA CA C 13 54.701 0.000 . . . . . . 59 A CA . 25896 1 289 . 1 1 59 59 ALA CB C 13 18.752 0.000 . . . . . . 59 A CB . 25896 1 290 . 1 1 59 59 ALA N N 15 126.587 0.000 . . . . . . 59 A N . 25896 1 291 . 1 1 60 60 ASP H H 1 8.408 0.000 . . . . . . 60 D HN . 25896 1 292 . 1 1 60 60 ASP C C 13 177.414 0.000 . . . . . . 60 D C . 25896 1 293 . 1 1 60 60 ASP CA C 13 53.679 0.000 . . . . . . 60 D CA . 25896 1 294 . 1 1 60 60 ASP CB C 13 40.607 0.000 . . . . . . 60 D CB . 25896 1 295 . 1 1 60 60 ASP N N 15 114.907 0.000 . . . . . . 60 D N . 25896 1 296 . 1 1 61 61 GLY H H 1 7.980 0.000 . . . . . . 61 G HN . 25896 1 297 . 1 1 61 61 GLY C C 13 175.247 0.000 . . . . . . 61 G C . 25896 1 298 . 1 1 61 61 GLY CA C 13 46.667 0.000 . . . . . . 61 G CA . 25896 1 299 . 1 1 61 61 GLY N N 15 109.781 0.000 . . . . . . 61 G N . 25896 1 300 . 1 1 62 62 SER H H 1 8.706 0.000 . . . . . . 62 S HN . 25896 1 301 . 1 1 62 62 SER C C 13 176.330 0.000 . . . . . . 62 S C . 25896 1 302 . 1 1 62 62 SER CA C 13 59.330 0.000 . . . . . . 62 S CA . 25896 1 303 . 1 1 62 62 SER CB C 13 64.233 0.000 . . . . . . 62 S CB . 25896 1 304 . 1 1 62 62 SER N N 15 117.204 0.000 . . . . . . 62 S N . 25896 1 305 . 1 1 63 63 GLY H H 1 10.179 0.000 . . . . . . 63 G HN . 25896 1 306 . 1 1 63 63 GLY C C 13 173.441 0.000 . . . . . . 63 G C . 25896 1 307 . 1 1 63 63 GLY CA C 13 45.918 0.000 . . . . . . 63 G CA . 25896 1 308 . 1 1 63 63 GLY N N 15 114.258 0.000 . . . . . . 63 G N . 25896 1 309 . 1 1 64 64 GLN H H 1 7.954 0.000 . . . . . . 64 Q HN . 25896 1 310 . 1 1 64 64 GLN C C 13 174.404 0.000 . . . . . . 64 Q C . 25896 1 311 . 1 1 64 64 GLN CA C 13 54.428 0.000 . . . . . . 64 Q CA . 25896 1 312 . 1 1 64 64 GLN CB C 13 29.986 0.000 . . . . . . 64 Q CB . 25896 1 313 . 1 1 64 64 GLN N N 15 119.477 0.000 . . . . . . 64 Q N . 25896 1 314 . 1 1 65 65 LEU H H 1 9.088 0.000 . . . . . . 65 L HN . 25896 1 315 . 1 1 65 65 LEU C C 13 176.571 0.000 . . . . . . 65 L C . 25896 1 316 . 1 1 65 65 LEU CA C 13 54.156 0.000 . . . . . . 65 L CA . 25896 1 317 . 1 1 65 65 LEU CB C 13 44.079 0.000 . . . . . . 65 L CB . 25896 1 318 . 1 1 65 65 LEU N N 15 121.999 0.000 . . . . . . 65 L N . 25896 1 319 . 1 1 66 66 GLU H H 1 8.968 0.000 . . . . . . 66 E HN . 25896 1 320 . 1 1 66 66 GLU C C 13 177.253 0.000 . . . . . . 66 E C . 25896 1 321 . 1 1 66 66 GLU CA C 13 56.062 0.000 . . . . . . 66 E CA . 25896 1 322 . 1 1 66 66 GLU CB C 13 30.599 0.000 . . . . . . 66 E CB . 25896 1 323 . 1 1 66 66 GLU N N 15 122.748 0.000 . . . . . . 66 E N . 25896 1 324 . 1 1 67 67 PHE H H 1 9.197 0.000 . . . . . . 67 F HN . 25896 1 325 . 1 1 67 67 PHE C C 13 176.651 0.000 . . . . . . 67 F C . 25896 1 326 . 1 1 67 67 PHE CA C 13 62.530 0.000 . . . . . . 67 F CA . 25896 1 327 . 1 1 67 67 PHE CB C 13 38.292 0.000 . . . . . . 67 F CB . 25896 1 328 . 1 1 67 67 PHE N N 15 122.299 0.000 . . . . . . 67 F N . 25896 1 329 . 1 1 68 68 GLU H H 1 9.267 0.000 . . . . . . 68 E HN . 25896 1 330 . 1 1 68 68 GLU C C 13 178.979 0.000 . . . . . . 68 E C . 25896 1 331 . 1 1 68 68 GLU CA C 13 60.692 0.000 . . . . . . 68 E CA . 25896 1 332 . 1 1 68 68 GLU CB C 13 28.420 0.000 . . . . . . 68 E CB . 25896 1 333 . 1 1 68 68 GLU N N 15 116.081 0.000 . . . . . . 68 E N . 25896 1 334 . 1 1 69 69 GLU H H 1 7.275 0.000 . . . . . . 69 E HN . 25896 1 335 . 1 1 69 69 GLU C C 13 177.963 0.000 . . . . . . 69 E C . 25896 1 336 . 1 1 69 69 GLU CA C 13 58.922 0.000 . . . . . . 69 E CA . 25896 1 337 . 1 1 69 69 GLU CB C 13 29.850 0.000 . . . . . . 69 E CB . 25896 1 338 . 1 1 69 69 GLU N N 15 118.619 0.000 . . . . . . 69 E N . 25896 1 339 . 1 1 70 70 PHE H H 1 8.380 0.000 . . . . . . 70 F HN . 25896 1 340 . 1 1 70 70 PHE C C 13 175.929 0.000 . . . . . . 70 F C . 25896 1 341 . 1 1 70 70 PHE CA C 13 60.896 0.000 . . . . . . 70 F CA . 25896 1 342 . 1 1 70 70 PHE CB C 13 38.701 0.000 . . . . . . 70 F CB . 25896 1 343 . 1 1 70 70 PHE N N 15 119.677 0.000 . . . . . . 70 F N . 25896 1 344 . 1 1 71 71 VAL H H 1 8.481 0.000 . . . . . . 71 V HN . 25896 1 345 . 1 1 71 71 VAL C C 13 176.732 0.000 . . . . . . 71 V C . 25896 1 346 . 1 1 71 71 VAL CA C 13 67.160 0.000 . . . . . . 71 V CA . 25896 1 347 . 1 1 71 71 VAL CB C 13 30.599 0.000 . . . . . . 71 V CB . 25896 1 348 . 1 1 71 71 VAL N N 15 119.998 0.000 . . . . . . 71 V N . 25896 1 349 . 1 1 72 72 THR H H 1 7.473 0.000 . . . . . . 72 T HN . 25896 1 350 . 1 1 72 72 THR C C 13 176.009 0.000 . . . . . . 72 T C . 25896 1 351 . 1 1 72 72 THR CA C 13 66.616 0.000 . . . . . . 72 T CA . 25896 1 352 . 1 1 72 72 THR CB C 13 68.386 0.000 . . . . . . 72 T CB . 25896 1 353 . 1 1 72 72 THR N N 15 114.682 0.000 . . . . . . 72 T N . 25896 1 354 . 1 1 73 73 LEU H H 1 7.549 0.000 . . . . . . 73 L HN . 25896 1 355 . 1 1 73 73 LEU C C 13 177.454 0.000 . . . . . . 73 L C . 25896 1 356 . 1 1 73 73 LEU CA C 13 58.309 0.000 . . . . . . 73 L CA . 25896 1 357 . 1 1 73 73 LEU CB C 13 42.105 0.000 . . . . . . 73 L CB . 25896 1 358 . 1 1 73 73 LEU N N 15 122.012 0.000 . . . . . . 73 L N . 25896 1 359 . 1 1 74 74 ALA H H 1 8.577 0.000 . . . . . . 74 A HN . 25896 1 360 . 1 1 74 74 ALA C C 13 179.381 0.000 . . . . . . 74 A C . 25896 1 361 . 1 1 74 74 ALA CA C 13 54.564 0.000 . . . . . . 74 A CA . 25896 1 362 . 1 1 74 74 ALA CB C 13 18.548 0.000 . . . . . . 74 A CB . 25896 1 363 . 1 1 74 74 ALA N N 15 119.552 0.000 . . . . . . 74 A N . 25896 1 364 . 1 1 75 75 ALA H H 1 8.519 0.000 . . . . . . 75 A HN . 25896 1 365 . 1 1 75 75 ALA C C 13 179.220 0.000 . . . . . . 75 A C . 25896 1 366 . 1 1 75 75 ALA CA C 13 55.313 0.000 . . . . . . 75 A CA . 25896 1 367 . 1 1 75 75 ALA CB C 13 17.867 0.000 . . . . . . 75 A CB . 25896 1 368 . 1 1 75 75 ALA N N 15 118.453 0.000 . . . . . . 75 A N . 25896 1 369 . 1 1 76 76 ARG H H 1 7.311 0.000 . . . . . . 76 R HN . 25896 1 370 . 1 1 76 76 ARG C C 13 176.892 0.000 . . . . . . 76 R C . 25896 1 371 . 1 1 76 76 ARG CA C 13 57.424 0.000 . . . . . . 76 R CA . 25896 1 372 . 1 1 76 76 ARG CB C 13 28.760 0.000 . . . . . . 76 R CB . 25896 1 373 . 1 1 76 76 ARG N N 15 114.627 0.000 . . . . . . 76 R N . 25896 1 374 . 1 1 77 77 PHE H H 1 7.521 0.000 . . . . . . 77 F HN . 25896 1 375 . 1 1 77 77 PHE C C 13 175.889 0.000 . . . . . . 77 F C . 25896 1 376 . 1 1 77 77 PHE CA C 13 58.922 0.000 . . . . . . 77 F CA . 25896 1 377 . 1 1 77 77 PHE CB C 13 38.837 0.000 . . . . . . 77 F CB . 25896 1 378 . 1 1 77 77 PHE N N 15 116.380 0.000 . . . . . . 77 F N . 25896 1 379 . 1 1 78 78 LEU H H 1 7.482 0.000 . . . . . . 78 L HN . 25896 1 380 . 1 1 78 78 LEU C C 13 177.253 0.000 . . . . . . 78 L C . 25896 1 381 . 1 1 78 78 LEU CA C 13 55.586 0.000 . . . . . . 78 L CA . 25896 1 382 . 1 1 78 78 LEU CB C 13 41.696 0.000 . . . . . . 78 L CB . 25896 1 383 . 1 1 78 78 LEU N N 15 117.904 0.000 . . . . . . 78 L N . 25896 1 384 . 1 1 79 79 THR H H 1 7.502 0.000 . . . . . . 79 T HN . 25896 1 385 . 1 1 79 79 THR C C 13 174.203 0.000 . . . . . . 79 T C . 25896 1 386 . 1 1 79 79 THR CA C 13 61.373 0.000 . . . . . . 79 T CA . 25896 1 387 . 1 1 79 79 THR CB C 13 69.816 0.000 . . . . . . 79 T CB . 25896 1 388 . 1 1 79 79 THR N N 15 110.851 0.000 . . . . . . 79 T N . 25896 1 389 . 1 1 80 80 GLU H H 1 8.183 0.000 . . . . . . 80 E HN . 25896 1 390 . 1 1 80 80 GLU C C 13 176.356 0.000 . . . . . . 80 E C . 25896 1 391 . 1 1 80 80 GLU CA C 13 56.471 0.000 . . . . . . 80 E CA . 25896 1 392 . 1 1 80 80 GLU CB C 13 30.258 0.000 . . . . . . 80 E CB . 25896 1 393 . 1 1 80 80 GLU N N 15 122.873 0.000 . . . . . . 80 E N . 25896 1 394 . 1 1 81 81 ASP H H 1 8.447 0.000 . . . . . . 81 D HN . 25896 1 395 . 1 1 81 81 ASP C C 13 175.769 0.000 . . . . . . 81 D C . 25896 1 396 . 1 1 81 81 ASP CA C 13 54.224 0.000 . . . . . . 81 D CA . 25896 1 397 . 1 1 81 81 ASP CB C 13 41.016 0.000 . . . . . . 81 D CB . 25896 1 398 . 1 1 81 81 ASP N N 15 122.024 0.000 . . . . . . 81 D N . 25896 1 399 . 1 1 82 82 ASN H H 1 8.470 0.000 . . . . . . 82 N HN . 25896 1 400 . 1 1 82 82 ASN C C 13 175.207 0.000 . . . . . . 82 N C . 25896 1 401 . 1 1 82 82 ASN CA C 13 53.203 0.000 . . . . . . 82 N CA . 25896 1 402 . 1 1 82 82 ASN CB C 13 39.245 0.000 . . . . . . 82 N CB . 25896 1 403 . 1 1 82 82 ASN N N 15 119.902 0.000 . . . . . . 82 N N . 25896 1 404 . 1 1 83 83 GLU H H 1 8.517 0.000 . . . . . . 83 E HN . 25896 1 405 . 1 1 83 83 GLU C C 13 176.628 0.000 . . . . . . 83 E C . 25896 1 406 . 1 1 83 83 GLU CA C 13 56.675 0.000 . . . . . . 83 E CA . 25896 1 407 . 1 1 83 83 GLU CB C 13 29.918 0.000 . . . . . . 83 E CB . 25896 1 408 . 1 1 83 83 GLU N N 15 121.874 0.000 . . . . . . 83 E N . 25896 1 409 . 1 1 84 84 GLU H H 1 8.471 0.000 . . . . . . 84 E HN . 25896 1 410 . 1 1 84 84 GLU N N 15 122.150 0.000 . . . . . . 84 E N . 25896 1 411 . 1 1 85 85 ASP C C 13 176.411 0.000 . . . . . . 85 D C . 25896 1 412 . 1 1 85 85 ASP CA C 13 54.428 0.000 . . . . . . 85 D CA . 25896 1 413 . 1 1 85 85 ASP CB C 13 41.016 0.000 . . . . . . 85 D CB . 25896 1 414 . 1 1 86 86 SER H H 1 8.273 0.000 . . . . . . 86 S HN . 25896 1 415 . 1 1 86 86 SER CA C 13 58.377 0.000 . . . . . . 86 S CA . 25896 1 416 . 1 1 86 86 SER CB C 13 63.892 0.000 . . . . . . 86 S CB . 25896 1 417 . 1 1 86 86 SER N N 15 116.730 0.000 . . . . . . 86 S N . 25896 1 418 . 1 1 87 87 ALA H H 1 8.312 0.000 . . . . . . 87 A HN . 25896 1 419 . 1 1 87 87 ALA C C 13 176.411 0.000 . . . . . . 87 A C . 25896 1 420 . 1 1 87 87 ALA CA C 13 52.318 0.000 . . . . . . 87 A CA . 25896 1 421 . 1 1 87 87 ALA CB C 13 19.296 0.000 . . . . . . 87 A CB . 25896 1 422 . 1 1 87 87 ALA N N 15 126.605 0.000 . . . . . . 87 A N . 25896 1 423 . 1 1 88 88 ALA H H 1 7.846 0.000 . . . . . . 88 A HN . 25896 1 424 . 1 1 88 88 ALA N N 15 129.162 0.000 . . . . . . 88 A N . 25896 1 425 . 1 1 89 89 MET H H 1 9.034 0.000 . . . . . . 89 M HN . 25896 1 426 . 1 1 89 89 MET CA C 13 58.347 0.000 . . . . . . 89 M CA . 25896 1 427 . 1 1 89 89 MET CB C 13 32.655 0.000 . . . . . . 89 M CB . 25896 1 428 . 1 1 89 89 MET N N 15 122.161 0.050 . . . . . . 89 M N . 25896 1 429 . 1 1 90 90 MET H H 1 8.919 0.000 . . . . . . 90 M HN . 25896 1 430 . 1 1 90 90 MET CA C 13 58.645 0.000 . . . . . . 90 M CA . 25896 1 431 . 1 1 90 90 MET CB C 13 31.314 0.000 . . . . . . 90 M CB . 25896 1 432 . 1 1 90 90 MET N N 15 117.940 0.043 . . . . . . 90 M N . 25896 1 433 . 1 1 91 91 GLU H H 1 8.291 0.000 . . . . . . 91 E HN . 25896 1 434 . 1 1 91 91 GLU C C 13 179.554 0.000 . . . . . . 91 E C . 25896 1 435 . 1 1 91 91 GLU CA C 13 60.730 0.000 . . . . . . 91 E CA . 25896 1 436 . 1 1 91 91 GLU CB C 13 28.559 0.000 . . . . . . 91 E CB . 25896 1 437 . 1 1 91 91 GLU N N 15 118.998 0.043 . . . . . . 91 E N . 25896 1 438 . 1 1 92 92 GLU H H 1 8.133 0.000 . . . . . . 92 E HN . 25896 1 439 . 1 1 92 92 GLU C C 13 180.087 0.000 . . . . . . 92 E C . 25896 1 440 . 1 1 92 92 GLU CA C 13 59.166 0.000 . . . . . . 92 E CA . 25896 1 441 . 1 1 92 92 GLU CB C 13 29.229 0.000 . . . . . . 92 E CB . 25896 1 442 . 1 1 92 92 GLU N N 15 120.033 0.043 . . . . . . 92 E N . 25896 1 443 . 1 1 93 93 LEU H H 1 8.614 0.000 . . . . . . 93 L HN . 25896 1 444 . 1 1 93 93 LEU C C 13 178.243 0.000 . . . . . . 93 L C . 25896 1 445 . 1 1 93 93 LEU CA C 13 57.825 0.000 . . . . . . 93 L CA . 25896 1 446 . 1 1 93 93 LEU CB C 13 41.889 0.000 . . . . . . 93 L CB . 25896 1 447 . 1 1 93 93 LEU N N 15 122.019 0.000 . . . . . . 93 L N . 25896 1 448 . 1 1 94 94 ARG H H 1 8.307 0.000 . . . . . . 94 R HN . 25896 1 449 . 1 1 94 94 ARG C C 13 178.944 0.000 . . . . . . 94 R C . 25896 1 450 . 1 1 94 94 ARG CA C 13 60.134 0.000 . . . . . . 94 R CA . 25896 1 451 . 1 1 94 94 ARG CB C 13 30.048 0.000 . . . . . . 94 R CB . 25896 1 452 . 1 1 94 94 ARG N N 15 119.708 0.043 . . . . . . 94 R N . 25896 1 453 . 1 1 95 95 GLU H H 1 7.895 0.000 . . . . . . 95 E HN . 25896 1 454 . 1 1 95 95 GLU C C 13 178.449 0.000 . . . . . . 95 E C . 25896 1 455 . 1 1 95 95 GLU CA C 13 58.645 0.000 . . . . . . 95 E CA . 25896 1 456 . 1 1 95 95 GLU CB C 13 29.155 0.000 . . . . . . 95 E CB . 25896 1 457 . 1 1 95 95 GLU N N 15 118.550 0.043 . . . . . . 95 E N . 25896 1 458 . 1 1 96 96 ALA H H 1 8.027 0.000 . . . . . . 96 A HN . 25896 1 459 . 1 1 96 96 ALA C C 13 179.515 0.000 . . . . . . 96 A C . 25896 1 460 . 1 1 96 96 ALA CA C 13 55.145 0.000 . . . . . . 96 A CA . 25896 1 461 . 1 1 96 96 ALA CB C 13 18.282 0.000 . . . . . . 96 A CB . 25896 1 462 . 1 1 96 96 ALA N N 15 122.572 0.043 . . . . . . 96 A N . 25896 1 463 . 1 1 97 97 PHE H H 1 8.414 0.000 . . . . . . 97 F HN . 25896 1 464 . 1 1 97 97 PHE C C 13 177.077 0.000 . . . . . . 97 F C . 25896 1 465 . 1 1 97 97 PHE CA C 13 61.549 0.000 . . . . . . 97 F CA . 25896 1 466 . 1 1 97 97 PHE CB C 13 39.655 0.000 . . . . . . 97 F CB . 25896 1 467 . 1 1 97 97 PHE N N 15 117.697 0.043 . . . . . . 97 F N . 25896 1 468 . 1 1 98 98 ARG H H 1 7.882 0.000 . . . . . . 98 R HN . 25896 1 469 . 1 1 98 98 ARG C C 13 178.530 0.000 . . . . . . 98 R C . 25896 1 470 . 1 1 98 98 ARG CA C 13 58.794 0.000 . . . . . . 98 R CA . 25896 1 471 . 1 1 98 98 ARG CB C 13 30.123 0.000 . . . . . . 98 R CB . 25896 1 472 . 1 1 98 98 ARG N N 15 116.742 0.043 . . . . . . 98 R N . 25896 1 473 . 1 1 99 99 LEU H H 1 7.759 0.000 . . . . . . 99 L HN . 25896 1 474 . 1 1 99 99 LEU CA C 13 56.932 0.000 . . . . . . 99 L CA . 25896 1 475 . 1 1 99 99 LEU CB C 13 41.889 0.000 . . . . . . 99 L CB . 25896 1 476 . 1 1 99 99 LEU N N 15 119.017 0.043 . . . . . . 99 L N . 25896 1 477 . 1 1 100 100 TYR H H 1 7.593 0.000 . . . . . . 100 Y HN . 25896 1 478 . 1 1 100 100 TYR C C 13 176.391 0.000 . . . . . . 100 Y C . 25896 1 479 . 1 1 100 100 TYR CA C 13 59.613 0.000 . . . . . . 100 Y CA . 25896 1 480 . 1 1 100 100 TYR CB C 13 38.910 0.000 . . . . . . 100 Y CB . 25896 1 481 . 1 1 100 100 TYR N N 15 116.397 0.043 . . . . . . 100 Y N . 25896 1 482 . 1 1 101 101 ASP H H 1 7.878 0.000 . . . . . . 101 D HN . 25896 1 483 . 1 1 101 101 ASP C C 13 176.887 0.000 . . . . . . 101 D C . 25896 1 484 . 1 1 101 101 ASP CA C 13 52.538 0.000 . . . . . . 101 D CA . 25896 1 485 . 1 1 101 101 ASP CB C 13 39.282 0.000 . . . . . . 101 D CB . 25896 1 486 . 1 1 101 101 ASP N N 15 122.328 0.043 . . . . . . 101 D N . 25896 1 487 . 1 1 102 102 LYS H H 1 7.814 0.000 . . . . . . 102 K HN . 25896 1 488 . 1 1 102 102 LYS C C 13 177.915 0.000 . . . . . . 102 K C . 25896 1 489 . 1 1 102 102 LYS CA C 13 58.570 0.000 . . . . . . 102 K CA . 25896 1 490 . 1 1 102 102 LYS CB C 13 32.431 0.000 . . . . . . 102 K CB . 25896 1 491 . 1 1 102 102 LYS N N 15 123.425 0.043 . . . . . . 102 K N . 25896 1 492 . 1 1 103 103 ASP H H 1 8.511 0.000 . . . . . . 103 D HN . 25896 1 493 . 1 1 103 103 ASP C C 13 176.582 0.000 . . . . . . 103 D C . 25896 1 494 . 1 1 103 103 ASP CA C 13 54.549 0.000 . . . . . . 103 D CA . 25896 1 495 . 1 1 103 103 ASP CB C 13 41.144 0.000 . . . . . . 103 D CB . 25896 1 496 . 1 1 103 103 ASP N N 15 117.148 0.043 . . . . . . 103 D N . 25896 1 497 . 1 1 104 104 GLY H H 1 7.853 0.000 . . . . . . 104 G HN . 25896 1 498 . 1 1 104 104 GLY C C 13 175.625 0.000 . . . . . . 104 G C . 25896 1 499 . 1 1 104 104 GLY CA C 13 46.953 0.000 . . . . . . 104 G CA . 25896 1 500 . 1 1 104 104 GLY N N 15 109.827 0.047 . . . . . . 104 G N . 25896 1 501 . 1 1 105 105 ASN H H 1 9.413 0.000 . . . . . . 105 N HN . 25896 1 502 . 1 1 105 105 ASN C C 13 176.658 0.000 . . . . . . 105 N C . 25896 1 503 . 1 1 105 105 ASN CA C 13 54.400 0.000 . . . . . . 105 N CA . 25896 1 504 . 1 1 105 105 ASN CB C 13 39.134 0.000 . . . . . . 105 N CB . 25896 1 505 . 1 1 105 105 ASN N N 15 120.053 0.043 . . . . . . 105 N N . 25896 1 506 . 1 1 106 106 GLY H H 1 10.467 0.000 . . . . . . 106 G HN . 25896 1 507 . 1 1 106 106 GLY C C 13 173.187 0.000 . . . . . . 106 G C . 25896 1 508 . 1 1 106 106 GLY N N 15 111.029 0.050 . . . . . . 106 G N . 25896 1 509 . 1 1 107 107 TYR H H 1 7.338 0.000 . . . . . . 107 Y HN . 25896 1 510 . 1 1 107 107 TYR C C 13 173.839 0.000 . . . . . . 107 Y C . 25896 1 511 . 1 1 107 107 TYR CA C 13 55.889 0.000 . . . . . . 107 Y CA . 25896 1 512 . 1 1 107 107 TYR CB C 13 40.548 0.000 . . . . . . 107 Y CB . 25896 1 513 . 1 1 107 107 TYR N N 15 115.767 0.043 . . . . . . 107 Y N . 25896 1 514 . 1 1 108 108 ILE H H 1 8.788 0.000 . . . . . . 108 I HN . 25896 1 515 . 1 1 108 108 ILE C C 13 175.401 0.000 . . . . . . 108 I C . 25896 1 516 . 1 1 108 108 ILE CA C 13 59.017 0.000 . . . . . . 108 I CA . 25896 1 517 . 1 1 108 108 ILE CB C 13 41.814 0.000 . . . . . . 108 I CB . 25896 1 518 . 1 1 108 108 ILE N N 15 113.797 0.043 . . . . . . 108 I N . 25896 1 519 . 1 1 109 109 THR H H 1 8.167 0.000 . . . . . . 109 T HN . 25896 1 520 . 1 1 109 109 THR C C 13 176.277 0.000 . . . . . . 109 T C . 25896 1 521 . 1 1 109 109 THR CA C 13 60.804 0.000 . . . . . . 109 T CA . 25896 1 522 . 1 1 109 109 THR CB C 13 70.709 0.000 . . . . . . 109 T CB . 25896 1 523 . 1 1 109 109 THR N N 15 112.659 0.043 . . . . . . 109 T N . 25896 1 524 . 1 1 110 110 THR H H 1 8.312 0.000 . . . . . . 110 T HN . 25896 1 525 . 1 1 110 110 THR C C 13 176.772 0.000 . . . . . . 110 T C . 25896 1 526 . 1 1 110 110 THR CA C 13 65.123 0.000 . . . . . . 110 T CA . 25896 1 527 . 1 1 110 110 THR CB C 13 67.283 0.000 . . . . . . 110 T CB . 25896 1 528 . 1 1 110 110 THR N N 15 112.456 0.043 . . . . . . 110 T N . 25896 1 529 . 1 1 111 111 GLU H H 1 8.201 0.000 . . . . . . 111 E HN . 25896 1 530 . 1 1 111 111 GLU C C 13 178.906 0.000 . . . . . . 111 E C . 25896 1 531 . 1 1 111 111 GLU CA C 13 60.134 0.000 . . . . . . 111 E CA . 25896 1 532 . 1 1 111 111 GLU CB C 13 29.229 0.000 . . . . . . 111 E CB . 25896 1 533 . 1 1 111 111 GLU N N 15 121.576 0.043 . . . . . . 111 E N . 25896 1 534 . 1 1 112 112 VAL H H 1 7.385 0.000 . . . . . . 112 V HN . 25896 1 535 . 1 1 112 112 VAL C C 13 177.915 0.000 . . . . . . 112 V C . 25896 1 536 . 1 1 112 112 VAL CA C 13 65.868 0.000 . . . . . . 112 V CA . 25896 1 537 . 1 1 112 112 VAL CB C 13 31.389 0.000 . . . . . . 112 V CB . 25896 1 538 . 1 1 112 112 VAL N N 15 121.556 0.043 . . . . . . 112 V N . 25896 1 539 . 1 1 113 113 LEU H H 1 8.108 0.000 . . . . . . 113 L HN . 25896 1 540 . 1 1 113 113 LEU C C 13 177.572 0.000 . . . . . . 113 L C . 25896 1 541 . 1 1 113 113 LEU CA C 13 57.751 0.000 . . . . . . 113 L CA . 25896 1 542 . 1 1 113 113 LEU CB C 13 41.442 0.000 . . . . . . 113 L CB . 25896 1 543 . 1 1 113 113 LEU N N 15 120.886 0.043 . . . . . . 113 L N . 25896 1 544 . 1 1 114 114 ARG H H 1 8.023 0.000 . . . . . . 114 R HN . 25896 1 545 . 1 1 114 114 ARG C C 13 177.611 0.000 . . . . . . 114 R C . 25896 1 546 . 1 1 114 114 ARG CA C 13 60.432 0.000 . . . . . . 114 R CA . 25896 1 547 . 1 1 114 114 ARG CB C 13 30.570 0.000 . . . . . . 114 R CB . 25896 1 548 . 1 1 114 114 ARG N N 15 116.843 0.043 . . . . . . 114 R N . 25896 1 549 . 1 1 115 115 GLU H H 1 7.143 0.000 . . . . . . 115 E HN . 25896 1 550 . 1 1 115 115 GLU C C 13 179.287 0.000 . . . . . . 115 E C . 25896 1 551 . 1 1 115 115 GLU CA C 13 58.794 0.000 . . . . . . 115 E CA . 25896 1 552 . 1 1 115 115 GLU CB C 13 28.931 0.000 . . . . . . 115 E CB . 25896 1 553 . 1 1 115 115 GLU N N 15 116.884 0.043 . . . . . . 115 E N . 25896 1 554 . 1 1 116 116 ILE H H 1 8.001 0.000 . . . . . . 116 I HN . 25896 1 555 . 1 1 116 116 ILE C C 13 178.090 0.000 . . . . . . 116 I C . 25896 1 556 . 1 1 116 116 ILE CA C 13 64.975 0.000 . . . . . . 116 I CA . 25896 1 557 . 1 1 116 116 ILE CB C 13 38.538 0.000 . . . . . . 116 I CB . 25896 1 558 . 1 1 116 116 ILE N N 15 120.662 0.043 . . . . . . 116 I N . 25896 1 559 . 1 1 117 117 LEU H H 1 8.325 0.000 . . . . . . 117 L HN . 25896 1 560 . 1 1 117 117 LEU C C 13 178.906 0.000 . . . . . . 117 L C . 25896 1 561 . 1 1 117 117 LEU CA C 13 57.974 0.000 . . . . . . 117 L CA . 25896 1 562 . 1 1 117 117 LEU CB C 13 41.517 0.000 . . . . . . 117 L CB . 25896 1 563 . 1 1 117 117 LEU N N 15 118.646 0.030 . . . . . . 117 L N . 25896 1 564 . 1 1 118 118 LYS H H 1 7.708 0.000 . . . . . . 118 K HN . 25896 1 565 . 1 1 118 118 LYS C C 13 178.144 0.000 . . . . . . 118 K C . 25896 1 566 . 1 1 118 118 LYS CA C 13 58.347 0.000 . . . . . . 118 K CA . 25896 1 567 . 1 1 118 118 LYS CB C 13 32.431 0.000 . . . . . . 118 K CB . 25896 1 568 . 1 1 118 118 LYS N N 15 117.595 0.043 . . . . . . 118 K N . 25896 1 569 . 1 1 119 119 GLU H H 1 7.559 0.000 . . . . . . 119 E HN . 25896 1 570 . 1 1 119 119 GLU C C 13 178.296 0.000 . . . . . . 119 E C . 25896 1 571 . 1 1 119 119 GLU CA C 13 57.974 0.000 . . . . . . 119 E CA . 25896 1 572 . 1 1 119 119 GLU CB C 13 29.527 0.000 . . . . . . 119 E CB . 25896 1 573 . 1 1 119 119 GLU N N 15 117.839 0.043 . . . . . . 119 E N . 25896 1 574 . 1 1 120 120 LEU H H 1 7.774 0.000 . . . . . . 120 L HN . 25896 1 575 . 1 1 120 120 LEU C C 13 177.458 0.000 . . . . . . 120 L C . 25896 1 576 . 1 1 120 120 LEU CA C 13 56.336 0.000 . . . . . . 120 L CA . 25896 1 577 . 1 1 120 120 LEU CB C 13 42.336 0.000 . . . . . . 120 L CB . 25896 1 578 . 1 1 120 120 LEU N N 15 119.239 0.029 . . . . . . 120 L N . 25896 1 579 . 1 1 121 121 ASP H H 1 7.844 0.000 . . . . . . 121 D HN . 25896 1 580 . 1 1 121 121 ASP C C 13 175.020 0.000 . . . . . . 121 D C . 25896 1 581 . 1 1 121 121 ASP CA C 13 53.730 0.000 . . . . . . 121 D CA . 25896 1 582 . 1 1 121 121 ASP CB C 13 41.144 0.000 . . . . . . 121 D CB . 25896 1 583 . 1 1 121 121 ASP N N 15 118.469 0.043 . . . . . . 121 D N . 25896 1 584 . 1 1 122 122 ASP H H 1 8.435 0.000 . . . . . . 122 D HN . 25896 1 585 . 1 1 122 122 ASP C C 13 177.056 0.000 . . . . . . 122 D C . 25896 1 586 . 1 1 122 122 ASP CA C 13 54.996 0.000 . . . . . . 122 D CA . 25896 1 587 . 1 1 122 122 ASP CB C 13 40.400 0.000 . . . . . . 122 D CB . 25896 1 588 . 1 1 122 122 ASP N N 15 122.653 0.043 . . . . . . 122 D N . 25896 1 589 . 1 1 123 123 LYS H H 1 8.231 0.000 . . . . . . 123 K HN . 25896 1 590 . 1 1 123 123 LYS C C 13 177.209 0.000 . . . . . . 123 K C . 25896 1 591 . 1 1 123 123 LYS CA C 13 55.740 0.000 . . . . . . 123 K CA . 25896 1 592 . 1 1 123 123 LYS CB C 13 32.357 0.000 . . . . . . 123 K CB . 25896 1 593 . 1 1 123 123 LYS N N 15 118.373 0.043 . . . . . . 123 K N . 25896 1 594 . 1 1 124 124 ILE H H 1 7.364 0.000 . . . . . . 124 I HN . 25896 1 595 . 1 1 124 124 ILE C C 13 175.896 0.000 . . . . . . 124 I C . 25896 1 596 . 1 1 124 124 ILE CA C 13 61.698 0.000 . . . . . . 124 I CA . 25896 1 597 . 1 1 124 124 ILE CB C 13 38.985 0.000 . . . . . . 124 I CB . 25896 1 598 . 1 1 124 124 ILE N N 15 122.166 0.043 . . . . . . 124 I N . 25896 1 599 . 1 1 125 125 THR H H 1 8.677 0.000 . . . . . . 125 T HN . 25896 1 600 . 1 1 125 125 THR CA C 13 60.283 0.000 . . . . . . 125 T CA . 25896 1 601 . 1 1 125 125 THR CB C 13 68.847 0.000 . . . . . . 125 T CB . 25896 1 602 . 1 1 125 125 THR N N 15 120.398 0.043 . . . . . . 125 T N . 25896 1 603 . 1 1 126 126 PRO C C 13 178.753 0.000 . . . . . . 126 P C . 25896 1 604 . 1 1 127 127 GLU H H 1 8.737 0.000 . . . . . . 127 E HN . 25896 1 605 . 1 1 127 127 GLU C C 13 179.134 0.000 . . . . . . 127 E C . 25896 1 606 . 1 1 127 127 GLU CA C 13 60.134 0.000 . . . . . . 127 E CA . 25896 1 607 . 1 1 127 127 GLU CB C 13 28.708 0.000 . . . . . . 127 E CB . 25896 1 608 . 1 1 127 127 GLU N N 15 116.397 0.043 . . . . . . 127 E N . 25896 1 609 . 1 1 128 128 ASP H H 1 7.806 0.000 . . . . . . 128 D HN . 25896 1 610 . 1 1 128 128 ASP C C 13 179.020 0.000 . . . . . . 128 D C . 25896 1 611 . 1 1 128 128 ASP CA C 13 57.006 0.000 . . . . . . 128 D CA . 25896 1 612 . 1 1 128 128 ASP CB C 13 40.027 0.000 . . . . . . 128 D CB . 25896 1 613 . 1 1 128 128 ASP N N 15 122.084 0.043 . . . . . . 128 D N . 25896 1 614 . 1 1 129 129 LEU H H 1 8.460 0.000 . . . . . . 129 L HN . 25896 1 615 . 1 1 129 129 LEU C C 13 178.166 0.000 . . . . . . 129 L C . 25896 1 616 . 1 1 129 129 LEU CA C 13 58.272 0.000 . . . . . . 129 L CA . 25896 1 617 . 1 1 129 129 LEU CB C 13 41.814 0.000 . . . . . . 129 L CB . 25896 1 618 . 1 1 129 129 LEU N N 15 123.181 0.043 . . . . . . 129 L N . 25896 1 619 . 1 1 130 130 ASP H H 1 8.170 0.000 . . . . . . 130 D HN . 25896 1 620 . 1 1 130 130 ASP C C 13 179.249 0.000 . . . . . . 130 D C . 25896 1 621 . 1 1 130 130 ASP CA C 13 57.602 0.000 . . . . . . 130 D CA . 25896 1 622 . 1 1 130 130 ASP CB C 13 40.325 0.000 . . . . . . 130 D CB . 25896 1 623 . 1 1 130 130 ASP N N 15 118.370 0.000 . . . . . . 130 D N . 25896 1 624 . 1 1 131 131 MET H H 1 7.700 0.000 . . . . . . 131 M HN . 25896 1 625 . 1 1 131 131 MET C C 13 178.487 0.000 . . . . . . 131 M C . 25896 1 626 . 1 1 131 131 MET CA C 13 58.421 0.000 . . . . . . 131 M CA . 25896 1 627 . 1 1 131 131 MET CB C 13 32.282 0.000 . . . . . . 131 M CB . 25896 1 628 . 1 1 131 131 MET N N 15 118.976 0.043 . . . . . . 131 M N . 25896 1 629 . 1 1 132 132 MET H H 1 8.252 0.000 . . . . . . 132 M HN . 25896 1 630 . 1 1 132 132 MET C C 13 178.492 0.000 . . . . . . 132 M C . 25896 1 631 . 1 1 132 132 MET CA C 13 33.101 0.000 . . . . . . 132 M CA . 25896 1 632 . 1 1 132 132 MET CB C 13 58.942 0.000 . . . . . . 132 M CB . 25896 1 633 . 1 1 132 132 MET N N 15 120.236 0.043 . . . . . . 132 M N . 25896 1 634 . 1 1 133 133 ILE H H 1 8.290 0.000 . . . . . . 133 I HN . 25896 1 635 . 1 1 133 133 ILE C C 13 177.306 0.000 . . . . . . 133 I C . 25896 1 636 . 1 1 133 133 ILE CA C 13 63.932 0.000 . . . . . . 133 I CA . 25896 1 637 . 1 1 133 133 ILE CB C 13 36.453 0.000 . . . . . . 133 I CB . 25896 1 638 . 1 1 133 133 ILE N N 15 118.458 0.043 . . . . . . 133 I N . 25896 1 639 . 1 1 134 134 GLN H H 1 7.751 0.000 . . . . . . 134 Q HN . 25896 1 640 . 1 1 134 134 GLN C C 13 177.649 0.000 . . . . . . 134 Q C . 25896 1 641 . 1 1 134 134 GLN CA C 13 28.484 0.000 . . . . . . 134 Q CA . 25896 1 642 . 1 1 134 134 GLN CB C 13 58.421 0.000 . . . . . . 134 Q CB . 25896 1 643 . 1 1 134 134 GLN N N 15 118.062 0.043 . . . . . . 134 Q N . 25896 1 644 . 1 1 135 135 GLU H H 1 7.627 0.000 . . . . . . 135 E HN . 25896 1 645 . 1 1 135 135 GLU C C 13 178.068 0.000 . . . . . . 135 E C . 25896 1 646 . 1 1 135 135 GLU CA C 13 58.272 0.000 . . . . . . 135 E CA . 25896 1 647 . 1 1 135 135 GLU CB C 13 29.676 0.000 . . . . . . 135 E CB . 25896 1 648 . 1 1 135 135 GLU N N 15 117.128 0.043 . . . . . . 135 E N . 25896 1 649 . 1 1 136 136 ILE H H 1 7.933 0.000 . . . . . . 136 I HN . 25896 1 650 . 1 1 136 136 ILE C C 13 176.734 0.000 . . . . . . 136 I C . 25896 1 651 . 1 1 136 136 ILE CA C 13 63.336 0.000 . . . . . . 136 I CA . 25896 1 652 . 1 1 136 136 ILE CB C 13 39.059 0.000 . . . . . . 136 I CB . 25896 1 653 . 1 1 136 136 ILE N N 15 117.758 0.043 . . . . . . 136 I N . 25896 1 654 . 1 1 137 137 ASP H H 1 8.375 0.000 . . . . . . 137 D HN . 25896 1 655 . 1 1 137 137 ASP C C 13 177.801 0.000 . . . . . . 137 D C . 25896 1 656 . 1 1 137 137 ASP CA C 13 52.315 0.000 . . . . . . 137 D CA . 25896 1 657 . 1 1 137 137 ASP CB C 13 39.282 0.000 . . . . . . 137 D CB . 25896 1 658 . 1 1 137 137 ASP N N 15 120.601 0.043 . . . . . . 137 D N . 25896 1 659 . 1 1 138 138 SER H H 1 7.954 0.000 . . . . . . 138 S HN . 25896 1 660 . 1 1 138 138 SER CA C 13 60.804 0.000 . . . . . . 138 S CA . 25896 1 661 . 1 1 138 138 SER CB C 13 63.113 0.000 . . . . . . 138 S CB . 25896 1 662 . 1 1 138 138 SER N N 15 118.406 0.000 . . . . . . 138 S N . 25896 1 663 . 1 1 139 139 ASP H H 1 8.342 0.000 . . . . . . 139 D HN . 25896 1 664 . 1 1 139 139 ASP C C 13 177.496 0.000 . . . . . . 139 D C . 25896 1 665 . 1 1 139 139 ASP CA C 13 52.985 0.000 . . . . . . 139 D CA . 25896 1 666 . 1 1 139 139 ASP CB C 13 40.325 0.000 . . . . . . 139 D CB . 25896 1 667 . 1 1 139 139 ASP N N 15 118.807 0.043 . . . . . . 139 D N . 25896 1 668 . 1 1 140 140 GLY H H 1 8.001 0.000 . . . . . . 140 G HN . 25896 1 669 . 1 1 140 140 GLY C C 13 175.439 0.000 . . . . . . 140 G C . 25896 1 670 . 1 1 140 140 GLY CA C 13 46.878 0.000 . . . . . . 140 G CA . 25896 1 671 . 1 1 140 140 GLY N N 15 110.295 0.047 . . . . . . 140 G N . 25896 1 672 . 1 1 141 141 SER H H 1 8.826 0.000 . . . . . . 141 S HN . 25896 1 673 . 1 1 141 141 SER C C 13 176.405 0.000 . . . . . . 141 S C . 25896 1 674 . 1 1 141 141 SER N N 15 117.712 0.050 . . . . . . 141 S N . 25896 1 675 . 1 1 142 142 GLY H H 1 10.526 0.000 . . . . . . 142 G HN . 25896 1 676 . 1 1 142 142 GLY C C 13 174.334 0.000 . . . . . . 142 G C . 25896 1 677 . 1 1 142 142 GLY CA C 13 45.538 0.000 . . . . . . 142 G CA . 25896 1 678 . 1 1 142 142 GLY N N 15 115.701 0.050 . . . . . . 142 G N . 25896 1 679 . 1 1 143 143 THR H H 1 7.933 0.000 . . . . . . 143 T HN . 25896 1 680 . 1 1 143 143 THR CA C 13 59.315 0.000 . . . . . . 143 T CA . 25896 1 681 . 1 1 143 143 THR CB C 13 72.124 0.000 . . . . . . 143 T CB . 25896 1 682 . 1 1 143 143 THR N N 15 112.644 0.040 . . . . . . 143 T N . 25896 1 683 . 1 1 144 144 VAL C C 13 174.334 0.000 . . . . . . 144 V C . 25896 1 684 . 1 1 145 145 ASP H H 1 8.622 0.000 . . . . . . 145 D HN . 25896 1 685 . 1 1 145 145 ASP C C 13 176.163 0.000 . . . . . . 145 D C . 25896 1 686 . 1 1 145 145 ASP CA C 13 52.464 0.000 . . . . . . 145 D CA . 25896 1 687 . 1 1 145 145 ASP CB C 13 42.187 0.000 . . . . . . 145 D CB . 25896 1 688 . 1 1 145 145 ASP N N 15 125.781 0.043 . . . . . . 145 D N . 25896 1 689 . 1 1 146 146 PHE H H 1 8.473 0.000 . . . . . . 146 F HN . 25896 1 690 . 1 1 146 146 PHE C C 13 176.328 0.000 . . . . . . 146 F C . 25896 1 691 . 1 1 146 146 PHE CA C 13 61.772 0.000 . . . . . . 146 F CA . 25896 1 692 . 1 1 146 146 PHE N N 15 121.373 0.043 . . . . . . 146 F N . 25896 1 693 . 1 1 147 147 ASP H H 1 8.159 0.000 . . . . . . 147 D HN . 25896 1 694 . 1 1 147 147 ASP C C 13 179.134 0.000 . . . . . . 147 D C . 25896 1 695 . 1 1 147 147 ASP CA C 13 57.751 0.000 . . . . . . 147 D CA . 25896 1 696 . 1 1 147 147 ASP CB C 13 40.176 0.000 . . . . . . 147 D CB . 25896 1 697 . 1 1 147 147 ASP N N 15 118.408 0.043 . . . . . . 147 D N . 25896 1 698 . 1 1 148 148 GLU H H 1 8.219 0.000 . . . . . . 148 E HN . 25896 1 699 . 1 1 148 148 GLU C C 13 178.683 0.000 . . . . . . 148 E C . 25896 1 700 . 1 1 148 148 GLU CA C 13 58.868 0.000 . . . . . . 148 E CA . 25896 1 701 . 1 1 148 148 GLU CB C 13 29.452 0.000 . . . . . . 148 E CB . 25896 1 702 . 1 1 148 148 GLU N N 15 121.788 0.004 . . . . . . 148 E N . 25896 1 703 . 1 1 149 149 PHE H H 1 8.227 0.000 . . . . . . 149 F HN . 25896 1 704 . 1 1 149 149 PHE C C 13 176.391 0.000 . . . . . . 149 F C . 25896 1 705 . 1 1 149 149 PHE CA C 13 60.581 0.000 . . . . . . 149 F CA . 25896 1 706 . 1 1 149 149 PHE CB C 13 39.506 0.000 . . . . . . 149 F CB . 25896 1 707 . 1 1 149 149 PHE N N 15 120.012 0.043 . . . . . . 149 F N . 25896 1 708 . 1 1 150 150 MET H H 1 8.286 0.000 . . . . . . 150 M HN . 25896 1 709 . 1 1 150 150 MET C C 13 177.839 0.000 . . . . . . 150 M C . 25896 1 710 . 1 1 150 150 MET CA C 13 57.155 0.000 . . . . . . 150 M CA . 25896 1 711 . 1 1 150 150 MET CB C 13 31.165 0.000 . . . . . . 150 M CB . 25896 1 712 . 1 1 150 150 MET N N 15 117.311 0.043 . . . . . . 150 M N . 25896 1 713 . 1 1 151 151 GLU H H 1 7.702 0.000 . . . . . . 151 E HN . 25896 1 714 . 1 1 151 151 GLU C C 13 178.487 0.000 . . . . . . 151 E C . 25896 1 715 . 1 1 151 151 GLU CA C 13 58.645 0.000 . . . . . . 151 E CA . 25896 1 716 . 1 1 151 151 GLU CB C 13 29.155 0.000 . . . . . . 151 E CB . 25896 1 717 . 1 1 151 151 GLU N N 15 118.375 0.000 . . . . . . 151 E N . 25896 1 718 . 1 1 152 152 VAL H H 1 7.411 0.000 . . . . . . 152 V HN . 25896 1 719 . 1 1 152 152 VAL C C 13 177.228 0.000 . . . . . . 152 V C . 25896 1 720 . 1 1 152 152 VAL CA C 13 64.229 0.000 . . . . . . 152 V CA . 25896 1 721 . 1 1 152 152 VAL CB C 13 32.208 0.000 . . . . . . 152 V CB . 25896 1 722 . 1 1 152 152 VAL N N 15 116.884 0.043 . . . . . . 152 V N . 25896 1 723 . 1 1 153 153 MET H H 1 7.731 0.000 . . . . . . 153 M HN . 25896 1 724 . 1 1 153 153 MET C C 13 177.306 0.000 . . . . . . 153 M C . 25896 1 725 . 1 1 153 153 MET CA C 13 55.740 0.000 . . . . . . 153 M CA . 25896 1 726 . 1 1 153 153 MET CB C 13 31.836 0.000 . . . . . . 153 M CB . 25896 1 727 . 1 1 153 153 MET N N 15 118.368 0.042 . . . . . . 153 M N . 25896 1 728 . 1 1 154 154 ILE H H 1 7.926 0.000 . . . . . . 154 I HN . 25896 1 729 . 1 1 154 154 ILE C C 13 176.772 0.000 . . . . . . 154 I C . 25896 1 730 . 1 1 154 154 ILE CA C 13 61.399 0.000 . . . . . . 154 I CA . 25896 1 731 . 1 1 154 154 ILE CB C 13 38.834 0.000 . . . . . . 154 I CB . 25896 1 732 . 1 1 154 154 ILE N N 15 117.960 0.043 . . . . . . 154 I N . 25896 1 733 . 1 1 155 155 GLY H H 1 7.929 0.000 . . . . . . 155 G HN . 25896 1 734 . 1 1 155 155 GLY C C 13 174.525 0.000 . . . . . . 155 G C . 25896 1 735 . 1 1 155 155 GLY CA C 13 45.462 0.000 . . . . . . 155 G CA . 25896 1 736 . 1 1 155 155 GLY N N 15 111.026 0.047 . . . . . . 155 G N . 25896 1 737 . 1 1 156 156 GLY H H 1 8.227 0.000 . . . . . . 156 G HN . 25896 1 738 . 1 1 156 156 GLY C C 13 173.839 0.000 . . . . . . 156 G C . 25896 1 739 . 1 1 156 156 GLY CA C 13 45.239 0.000 . . . . . . 156 G CA . 25896 1 740 . 1 1 156 156 GLY N N 15 108.974 0.047 . . . . . . 156 G N . 25896 1 741 . 1 1 157 157 ASP H H 1 8.295 0.000 . . . . . . 157 D HN . 25896 1 742 . 1 1 157 157 ASP C C 13 175.287 0.000 . . . . . . 157 D C . 25896 1 743 . 1 1 157 157 ASP CA C 13 54.250 0.000 . . . . . . 157 D CA . 25896 1 744 . 1 1 157 157 ASP CB C 13 41.366 0.000 . . . . . . 157 D CB . 25896 1 745 . 1 1 157 157 ASP N N 15 120.967 0.043 . . . . . . 157 D N . 25896 1 746 . 1 1 158 158 GLU H H 1 7.972 0.000 . . . . . . 158 E HN . 25896 1 747 . 1 1 158 158 GLU CA C 13 58.048 0.000 . . . . . . 158 E CA . 25896 1 748 . 1 1 158 158 GLU CB C 13 31.239 0.000 . . . . . . 158 E CB . 25896 1 749 . 1 1 158 158 GLU N N 15 125.903 0.043 . . . . . . 158 E N . 25896 1 stop_ save_