data_27515 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27515 _Entry.Title ; NMR measurements reveal the structural basis of transthyretin destabilization by pathogenic mutations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-08 _Entry.Accession_date 2018-06-08 _Entry.Last_release_date 2018-06-11 _Entry.Original_release_date 2018-06-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 'Chemical shift assignments for teh V30M mutant of Transthyretin' _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 Benjamin Leach . I. . . 27515 2 Xin Zhang . . . . 27515 3 Jeffery Kelly . W. . . 27515 4 Jane Dyson . H. . . 27515 5 Peter Wright . E. . . 27515 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27515 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 226 27515 '15N chemical shifts' 118 27515 '1H chemical shifts' 118 27515 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-09-26 2018-06-08 update BMRB 'update entry citation' 27515 1 . . 2019-01-07 2018-06-08 original author 'original release' 27515 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27513 transthyretin 27515 BMRB 27514 'wild-type transthyretin' 27515 BMRB 27516 'V122I Transthyretin' 27515 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27515 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 29972637 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR Measurements Reveal the Structural Basis of Transthyretin Destabilization by Pathogenic Mutations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 57 _Citation.Journal_issue 30 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 4421 _Citation.Page_last 4430 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Benjamin Leach . I. . . 27515 1 2 Xin Zhang . . . . 27515 1 3 Jeffery Kelly . W. . . 27515 1 4 Jane Dyson . H. . . 27515 1 5 Peter Wright . E. . . 27515 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Transthyretin 27515 1 V30M 27515 1 mutant 27515 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27515 _Assembly.ID 1 _Assembly.Name V30M _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'V30M Transthyretin' 1 $Transthyretin_V30M A . yes native no no . . . 27515 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Transthyretin_V30M _Entity.Sf_category entity _Entity.Sf_framecode Transthyretin_V30M _Entity.Entry_ID 27515 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Transthyretin_V30M _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 ; MASHRLLLLCLAGLVFVSEA GPTGTGESKCPLMVKVLDAV RGSPAINVAMHVFRKAADDT WEPFASGKTSESGELHGLTT EEEFVEGIYKVEIDTKSYWK ALGISPFHEHAEVVFTANDS GPRRYTIAALLSPYSYSTTA VVTNPKE ; _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 147 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -19 MET . 27515 1 2 -18 ALA . 27515 1 3 -17 SER . 27515 1 4 -16 HIS . 27515 1 5 -15 ARG . 27515 1 6 -14 LEU . 27515 1 7 -13 LEU . 27515 1 8 -12 LEU . 27515 1 9 -11 LEU . 27515 1 10 -10 CYS . 27515 1 11 -9 LEU . 27515 1 12 -8 ALA . 27515 1 13 -7 GLY . 27515 1 14 -6 LEU . 27515 1 15 -5 VAL . 27515 1 16 -4 PHE . 27515 1 17 -3 VAL . 27515 1 18 -2 SER . 27515 1 19 -1 GLU . 27515 1 20 0 ALA . 27515 1 21 1 GLY . 27515 1 22 2 PRO . 27515 1 23 3 THR . 27515 1 24 4 GLY . 27515 1 25 5 THR . 27515 1 26 6 GLY . 27515 1 27 7 GLU . 27515 1 28 8 SER . 27515 1 29 9 LYS . 27515 1 30 10 CYS . 27515 1 31 11 PRO . 27515 1 32 12 LEU . 27515 1 33 13 MET . 27515 1 34 14 VAL . 27515 1 35 15 LYS . 27515 1 36 16 VAL . 27515 1 37 17 LEU . 27515 1 38 18 ASP . 27515 1 39 19 ALA . 27515 1 40 20 VAL . 27515 1 41 21 ARG . 27515 1 42 22 GLY . 27515 1 43 23 SER . 27515 1 44 24 PRO . 27515 1 45 25 ALA . 27515 1 46 26 ILE . 27515 1 47 27 ASN . 27515 1 48 28 VAL . 27515 1 49 29 ALA . 27515 1 50 30 MET . 27515 1 51 31 HIS . 27515 1 52 32 VAL . 27515 1 53 33 PHE . 27515 1 54 34 ARG . 27515 1 55 35 LYS . 27515 1 56 36 ALA . 27515 1 57 37 ALA . 27515 1 58 38 ASP . 27515 1 59 39 ASP . 27515 1 60 40 THR . 27515 1 61 41 TRP . 27515 1 62 42 GLU . 27515 1 63 43 PRO . 27515 1 64 44 PHE . 27515 1 65 45 ALA . 27515 1 66 46 SER . 27515 1 67 47 GLY . 27515 1 68 48 LYS . 27515 1 69 49 THR . 27515 1 70 50 SER . 27515 1 71 51 GLU . 27515 1 72 52 SER . 27515 1 73 53 GLY . 27515 1 74 54 GLU . 27515 1 75 55 LEU . 27515 1 76 56 HIS . 27515 1 77 57 GLY . 27515 1 78 58 LEU . 27515 1 79 59 THR . 27515 1 80 60 THR . 27515 1 81 61 GLU . 27515 1 82 62 GLU . 27515 1 83 63 GLU . 27515 1 84 64 PHE . 27515 1 85 65 VAL . 27515 1 86 66 GLU . 27515 1 87 67 GLY . 27515 1 88 68 ILE . 27515 1 89 69 TYR . 27515 1 90 70 LYS . 27515 1 91 71 VAL . 27515 1 92 72 GLU . 27515 1 93 73 ILE . 27515 1 94 74 ASP . 27515 1 95 75 THR . 27515 1 96 76 LYS . 27515 1 97 77 SER . 27515 1 98 78 TYR . 27515 1 99 79 TRP . 27515 1 100 80 LYS . 27515 1 101 81 ALA . 27515 1 102 82 LEU . 27515 1 103 83 GLY . 27515 1 104 84 ILE . 27515 1 105 85 SER . 27515 1 106 86 PRO . 27515 1 107 87 PHE . 27515 1 108 88 HIS . 27515 1 109 89 GLU . 27515 1 110 90 HIS . 27515 1 111 91 ALA . 27515 1 112 92 GLU . 27515 1 113 93 VAL . 27515 1 114 94 VAL . 27515 1 115 95 PHE . 27515 1 116 96 THR . 27515 1 117 97 ALA . 27515 1 118 98 ASN . 27515 1 119 99 ASP . 27515 1 120 100 SER . 27515 1 121 101 GLY . 27515 1 122 102 PRO . 27515 1 123 103 ARG . 27515 1 124 104 ARG . 27515 1 125 105 TYR . 27515 1 126 106 THR . 27515 1 127 107 ILE . 27515 1 128 108 ALA . 27515 1 129 109 ALA . 27515 1 130 110 LEU . 27515 1 131 111 LEU . 27515 1 132 112 SER . 27515 1 133 113 PRO . 27515 1 134 114 TYR . 27515 1 135 115 SER . 27515 1 136 116 TYR . 27515 1 137 117 SER . 27515 1 138 118 THR . 27515 1 139 119 THR . 27515 1 140 120 ALA . 27515 1 141 121 VAL . 27515 1 142 122 VAL . 27515 1 143 123 THR . 27515 1 144 124 ASN . 27515 1 145 125 PRO . 27515 1 146 126 LYS . 27515 1 147 127 GLU . 27515 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 27515 1 . ALA 2 2 27515 1 . SER 3 3 27515 1 . HIS 4 4 27515 1 . ARG 5 5 27515 1 . LEU 6 6 27515 1 . LEU 7 7 27515 1 . LEU 8 8 27515 1 . LEU 9 9 27515 1 . CYS 10 10 27515 1 . LEU 11 11 27515 1 . ALA 12 12 27515 1 . GLY 13 13 27515 1 . LEU 14 14 27515 1 . VAL 15 15 27515 1 . PHE 16 16 27515 1 . VAL 17 17 27515 1 . SER 18 18 27515 1 . GLU 19 19 27515 1 . ALA 20 20 27515 1 . GLY 21 21 27515 1 . PRO 22 22 27515 1 . THR 23 23 27515 1 . GLY 24 24 27515 1 . THR 25 25 27515 1 . GLY 26 26 27515 1 . GLU 27 27 27515 1 . SER 28 28 27515 1 . LYS 29 29 27515 1 . CYS 30 30 27515 1 . PRO 31 31 27515 1 . LEU 32 32 27515 1 . MET 33 33 27515 1 . VAL 34 34 27515 1 . LYS 35 35 27515 1 . VAL 36 36 27515 1 . LEU 37 37 27515 1 . ASP 38 38 27515 1 . ALA 39 39 27515 1 . VAL 40 40 27515 1 . ARG 41 41 27515 1 . GLY 42 42 27515 1 . SER 43 43 27515 1 . PRO 44 44 27515 1 . ALA 45 45 27515 1 . ILE 46 46 27515 1 . ASN 47 47 27515 1 . VAL 48 48 27515 1 . ALA 49 49 27515 1 . MET 50 50 27515 1 . HIS 51 51 27515 1 . VAL 52 52 27515 1 . PHE 53 53 27515 1 . ARG 54 54 27515 1 . LYS 55 55 27515 1 . ALA 56 56 27515 1 . ALA 57 57 27515 1 . ASP 58 58 27515 1 . ASP 59 59 27515 1 . THR 60 60 27515 1 . TRP 61 61 27515 1 . GLU 62 62 27515 1 . PRO 63 63 27515 1 . PHE 64 64 27515 1 . ALA 65 65 27515 1 . SER 66 66 27515 1 . GLY 67 67 27515 1 . LYS 68 68 27515 1 . THR 69 69 27515 1 . SER 70 70 27515 1 . GLU 71 71 27515 1 . SER 72 72 27515 1 . GLY 73 73 27515 1 . GLU 74 74 27515 1 . LEU 75 75 27515 1 . HIS 76 76 27515 1 . GLY 77 77 27515 1 . LEU 78 78 27515 1 . THR 79 79 27515 1 . THR 80 80 27515 1 . GLU 81 81 27515 1 . GLU 82 82 27515 1 . GLU 83 83 27515 1 . PHE 84 84 27515 1 . VAL 85 85 27515 1 . GLU 86 86 27515 1 . GLY 87 87 27515 1 . ILE 88 88 27515 1 . TYR 89 89 27515 1 . LYS 90 90 27515 1 . VAL 91 91 27515 1 . GLU 92 92 27515 1 . ILE 93 93 27515 1 . ASP 94 94 27515 1 . THR 95 95 27515 1 . LYS 96 96 27515 1 . SER 97 97 27515 1 . TYR 98 98 27515 1 . TRP 99 99 27515 1 . LYS 100 100 27515 1 . ALA 101 101 27515 1 . LEU 102 102 27515 1 . GLY 103 103 27515 1 . ILE 104 104 27515 1 . SER 105 105 27515 1 . PRO 106 106 27515 1 . PHE 107 107 27515 1 . HIS 108 108 27515 1 . GLU 109 109 27515 1 . HIS 110 110 27515 1 . ALA 111 111 27515 1 . GLU 112 112 27515 1 . VAL 113 113 27515 1 . VAL 114 114 27515 1 . PHE 115 115 27515 1 . THR 116 116 27515 1 . ALA 117 117 27515 1 . ASN 118 118 27515 1 . ASP 119 119 27515 1 . SER 120 120 27515 1 . GLY 121 121 27515 1 . PRO 122 122 27515 1 . ARG 123 123 27515 1 . ARG 124 124 27515 1 . TYR 125 125 27515 1 . THR 126 126 27515 1 . ILE 127 127 27515 1 . ALA 128 128 27515 1 . ALA 129 129 27515 1 . LEU 130 130 27515 1 . LEU 131 131 27515 1 . SER 132 132 27515 1 . PRO 133 133 27515 1 . TYR 134 134 27515 1 . SER 135 135 27515 1 . TYR 136 136 27515 1 . SER 137 137 27515 1 . THR 138 138 27515 1 . THR 139 139 27515 1 . ALA 140 140 27515 1 . VAL 141 141 27515 1 . VAL 142 142 27515 1 . THR 143 143 27515 1 . ASN 144 144 27515 1 . PRO 145 145 27515 1 . LYS 146 146 27515 1 . GLU 147 147 27515 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 27515 _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 $Transthyretin_V30M . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27515 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 27515 _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 $Transthyretin_V30M . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'Pet 29b+' . . . 27515 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27515 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM 13C/15N ~70% 2H transthyretin' _Sample.Aggregate_sample_number . _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 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27515 1 2 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27515 1 3 transthyretin '[U-13C; U-15N; U-2H;]' . . . . . . 800 . . uM . . . . 27515 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 27515 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27515 1 pH 7 . pH 27515 1 pressure 1 . atm 27515 1 temperature 298 . K 27515 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 27515 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27515 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27515 1 Goddard . . 27515 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27515 1 . collection 27515 1 . processing 27515 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 27515 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 27515 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 750 . . . 27515 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 27515 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27515 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27515 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27515 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 27515 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 27515 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 27515 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 27515 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 27515 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 27515 1 2 '3D HNCA' . . . 27515 1 3 '3D HNCACB' . . . 27515 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 22 22 PRO CA C 13 62.939 0.00 . 1 . . . . . 2 PRO CA . 27515 1 2 . 1 . 1 23 23 THR H H 1 8.181 0.00 . 1 . . . . . 3 THR H . 27515 1 3 . 1 . 1 23 23 THR CA C 13 61.594 0.02 . 1 . . . . . 3 THR CA . 27515 1 4 . 1 . 1 23 23 THR CB C 13 69.415 0.00 . 1 . . . . . 3 THR CB . 27515 1 5 . 1 . 1 23 23 THR N N 15 114.149 0.03 . 1 . . . . . 3 THR N . 27515 1 6 . 1 . 1 24 24 GLY H H 1 8.267 0.00 . 1 . . . . . 4 GLY H . 27515 1 7 . 1 . 1 24 24 GLY CA C 13 44.966 0.00 . 1 . . . . . 4 GLY CA . 27515 1 8 . 1 . 1 24 24 GLY N N 15 111.470 0.02 . 1 . . . . . 4 GLY N . 27515 1 9 . 1 . 1 25 25 THR H H 1 8.043 0.00 . 1 . . . . . 5 THR H . 27515 1 10 . 1 . 1 25 25 THR CA C 13 61.619 0.05 . 1 . . . . . 5 THR CA . 27515 1 11 . 1 . 1 25 25 THR CB C 13 69.535 0.41 . 1 . . . . . 5 THR CB . 27515 1 12 . 1 . 1 25 25 THR N N 15 113.475 0.01 . 1 . . . . . 5 THR N . 27515 1 13 . 1 . 1 26 26 GLY H H 1 8.352 0.00 . 1 . . . . . 6 GLY H . 27515 1 14 . 1 . 1 26 26 GLY CA C 13 44.915 0.00 . 1 . . . . . 6 GLY CA . 27515 1 15 . 1 . 1 26 26 GLY N N 15 111.415 0.11 . 1 . . . . . 6 GLY N . 27515 1 16 . 1 . 1 27 27 GLU H H 1 8.119 0.00 . 1 . . . . . 7 GLU H . 27515 1 17 . 1 . 1 27 27 GLU CA C 13 56.070 0.01 . 1 . . . . . 7 GLU CA . 27515 1 18 . 1 . 1 27 27 GLU CB C 13 29.578 0.01 . 1 . . . . . 7 GLU CB . 27515 1 19 . 1 . 1 27 27 GLU N N 15 121.104 0.01 . 1 . . . . . 7 GLU N . 27515 1 20 . 1 . 1 28 28 SER H H 1 8.261 0.00 . 1 . . . . . 8 SER H . 27515 1 21 . 1 . 1 28 28 SER CA C 13 58.120 0.01 . 1 . . . . . 8 SER CA . 27515 1 22 . 1 . 1 28 28 SER CB C 13 63.179 0.06 . 1 . . . . . 8 SER CB . 27515 1 23 . 1 . 1 28 28 SER N N 15 117.516 0.04 . 1 . . . . . 8 SER N . 27515 1 24 . 1 . 1 29 29 LYS H H 1 8.351 0.00 . 1 . . . . . 9 LYS H . 27515 1 25 . 1 . 1 29 29 LYS CA C 13 55.321 0.08 . 1 . . . . . 9 LYS CA . 27515 1 26 . 1 . 1 29 29 LYS CB C 13 31.985 0.00 . 1 . . . . . 9 LYS CB . 27515 1 27 . 1 . 1 29 29 LYS N N 15 123.711 0.04 . 1 . . . . . 9 LYS N . 27515 1 28 . 1 . 1 30 30 CYS H H 1 8.178 0.00 . 1 . . . . . 10 CYS H . 27515 1 29 . 1 . 1 30 30 CYS N N 15 122.743 0.00 . 1 . . . . . 10 CYS N . 27515 1 30 . 1 . 1 31 31 PRO CA C 13 63.944 0.00 . 1 . . . . . 11 PRO CA . 27515 1 31 . 1 . 1 31 31 PRO CB C 13 32.147 0.00 . 1 . . . . . 11 PRO CB . 27515 1 32 . 1 . 1 32 32 LEU H H 1 6.906 0.00 . 1 . . . . . 12 LEU H . 27515 1 33 . 1 . 1 32 32 LEU CA C 13 53.499 0.01 . 1 . . . . . 12 LEU CA . 27515 1 34 . 1 . 1 32 32 LEU CB C 13 43.385 0.01 . 1 . . . . . 12 LEU CB . 27515 1 35 . 1 . 1 32 32 LEU N N 15 121.006 0.00 . 1 . . . . . 12 LEU N . 27515 1 36 . 1 . 1 33 33 MET H H 1 8.508 0.00 . 1 . . . . . 13 MET H . 27515 1 37 . 1 . 1 33 33 MET CA C 13 54.244 0.01 . 1 . . . . . 13 MET CA . 27515 1 38 . 1 . 1 33 33 MET CB C 13 34.442 0.01 . 1 . . . . . 13 MET CB . 27515 1 39 . 1 . 1 33 33 MET N N 15 127.120 0.01 . 1 . . . . . 13 MET N . 27515 1 40 . 1 . 1 34 34 VAL H H 1 7.445 0.00 . 1 . . . . . 14 VAL H . 27515 1 41 . 1 . 1 34 34 VAL CA C 13 59.609 0.00 . 1 . . . . . 14 VAL CA . 27515 1 42 . 1 . 1 34 34 VAL CB C 13 33.785 0.01 . 1 . . . . . 14 VAL CB . 27515 1 43 . 1 . 1 34 34 VAL N N 15 122.239 0.02 . 1 . . . . . 14 VAL N . 27515 1 44 . 1 . 1 35 35 LYS H H 1 8.769 0.00 . 1 . . . . . 15 LYS H . 27515 1 45 . 1 . 1 35 35 LYS CA C 13 53.998 0.01 . 1 . . . . . 15 LYS CA . 27515 1 46 . 1 . 1 35 35 LYS CB C 13 35.154 0.01 . 1 . . . . . 15 LYS CB . 27515 1 47 . 1 . 1 35 35 LYS N N 15 127.277 0.02 . 1 . . . . . 15 LYS N . 27515 1 48 . 1 . 1 36 36 VAL H H 1 8.954 0.00 . 1 . . . . . 16 VAL H . 27515 1 49 . 1 . 1 36 36 VAL CA C 13 60.108 0.01 . 1 . . . . . 16 VAL CA . 27515 1 50 . 1 . 1 36 36 VAL CB C 13 32.409 0.01 . 1 . . . . . 16 VAL CB . 27515 1 51 . 1 . 1 36 36 VAL N N 15 124.200 0.02 . 1 . . . . . 16 VAL N . 27515 1 52 . 1 . 1 37 37 LEU H H 1 8.500 0.00 . 1 . . . . . 17 LEU H . 27515 1 53 . 1 . 1 37 37 LEU CA C 13 53.395 0.02 . 1 . . . . . 17 LEU CA . 27515 1 54 . 1 . 1 37 37 LEU CB C 13 44.817 0.04 . 1 . . . . . 17 LEU CB . 27515 1 55 . 1 . 1 37 37 LEU N N 15 126.836 0.03 . 1 . . . . . 17 LEU N . 27515 1 56 . 1 . 1 38 38 ASP H H 1 8.585 0.00 . 1 . . . . . 18 ASP H . 27515 1 57 . 1 . 1 38 38 ASP CA C 13 52.788 0.01 . 1 . . . . . 18 ASP CA . 27515 1 58 . 1 . 1 38 38 ASP CB C 13 41.194 0.00 . 1 . . . . . 18 ASP CB . 27515 1 59 . 1 . 1 38 38 ASP N N 15 121.948 0.02 . 1 . . . . . 18 ASP N . 27515 1 60 . 1 . 1 39 39 ALA H H 1 8.977 0.00 . 1 . . . . . 19 ALA H . 27515 1 61 . 1 . 1 39 39 ALA CA C 13 53.212 0.06 . 1 . . . . . 19 ALA CA . 27515 1 62 . 1 . 1 39 39 ALA CB C 13 18.482 0.00 . 1 . . . . . 19 ALA CB . 27515 1 63 . 1 . 1 39 39 ALA N N 15 127.911 0.04 . 1 . . . . . 19 ALA N . 27515 1 64 . 1 . 1 40 40 VAL H H 1 9.597 0.00 . 1 . . . . . 20 VAL H . 27515 1 65 . 1 . 1 40 40 VAL CA C 13 65.204 0.05 . 1 . . . . . 20 VAL CA . 27515 1 66 . 1 . 1 40 40 VAL CB C 13 30.807 0.05 . 1 . . . . . 20 VAL CB . 27515 1 67 . 1 . 1 40 40 VAL N N 15 120.888 0.00 . 1 . . . . . 20 VAL N . 27515 1 68 . 1 . 1 41 41 ARG H H 1 8.200 0.01 . 1 . . . . . 21 ARG H . 27515 1 69 . 1 . 1 41 41 ARG CA C 13 55.153 0.01 . 1 . . . . . 21 ARG CA . 27515 1 70 . 1 . 1 41 41 ARG CB C 13 30.857 0.00 . 1 . . . . . 21 ARG CB . 27515 1 71 . 1 . 1 41 41 ARG N N 15 117.063 0.05 . 1 . . . . . 21 ARG N . 27515 1 72 . 1 . 1 42 42 GLY H H 1 7.467 0.00 . 1 . . . . . 22 GLY H . 27515 1 73 . 1 . 1 42 42 GLY CA C 13 46.834 0.00 . 1 . . . . . 22 GLY CA . 27515 1 74 . 1 . 1 42 42 GLY N N 15 110.105 0.05 . 1 . . . . . 22 GLY N . 27515 1 75 . 1 . 1 43 43 SER H H 1 7.297 0.00 . 1 . . . . . 23 SER H . 27515 1 76 . 1 . 1 43 43 SER CA C 13 54.866 0.00 . 1 . . . . . 23 SER CA . 27515 1 77 . 1 . 1 43 43 SER CB C 13 66.096 0.00 . 1 . . . . . 23 SER CB . 27515 1 78 . 1 . 1 43 43 SER N N 15 111.984 0.04 . 1 . . . . . 23 SER N . 27515 1 79 . 1 . 1 44 44 PRO CA C 13 62.536 0.00 . 1 . . . . . 24 PRO CA . 27515 1 80 . 1 . 1 44 44 PRO CB C 13 30.454 0.00 . 1 . . . . . 24 PRO CB . 27515 1 81 . 1 . 1 45 45 ALA H H 1 8.023 0.00 . 1 . . . . . 25 ALA H . 27515 1 82 . 1 . 1 45 45 ALA CA C 13 50.316 0.00 . 1 . . . . . 25 ALA CA . 27515 1 83 . 1 . 1 45 45 ALA CB C 13 17.371 0.05 . 1 . . . . . 25 ALA CB . 27515 1 84 . 1 . 1 45 45 ALA N N 15 127.752 0.02 . 1 . . . . . 25 ALA N . 27515 1 85 . 1 . 1 46 46 ILE H H 1 7.886 0.00 . 1 . . . . . 26 ILE H . 27515 1 86 . 1 . 1 46 46 ILE CA C 13 61.392 0.02 . 1 . . . . . 26 ILE CA . 27515 1 87 . 1 . 1 46 46 ILE CB C 13 38.658 0.00 . 1 . . . . . 26 ILE CB . 27515 1 88 . 1 . 1 46 46 ILE N N 15 127.668 0.02 . 1 . . . . . 26 ILE N . 27515 1 89 . 1 . 1 47 47 ASN H H 1 7.611 0.00 . 1 . . . . . 27 ASN H . 27515 1 90 . 1 . 1 47 47 ASN CA C 13 54.128 0.02 . 1 . . . . . 27 ASN CA . 27515 1 91 . 1 . 1 47 47 ASN CB C 13 36.535 0.03 . 1 . . . . . 27 ASN CB . 27515 1 92 . 1 . 1 47 47 ASN N N 15 122.390 0.02 . 1 . . . . . 27 ASN N . 27515 1 93 . 1 . 1 48 48 VAL H H 1 8.353 0.00 . 1 . . . . . 28 VAL H . 27515 1 94 . 1 . 1 48 48 VAL CA C 13 61.802 0.01 . 1 . . . . . 28 VAL CA . 27515 1 95 . 1 . 1 48 48 VAL CB C 13 30.307 0.02 . 1 . . . . . 28 VAL CB . 27515 1 96 . 1 . 1 48 48 VAL N N 15 120.452 0.04 . 1 . . . . . 28 VAL N . 27515 1 97 . 1 . 1 49 49 ALA H H 1 9.112 0.00 . 1 . . . . . 29 ALA H . 27515 1 98 . 1 . 1 49 49 ALA CA C 13 51.560 0.01 . 1 . . . . . 29 ALA CA . 27515 1 99 . 1 . 1 49 49 ALA CB C 13 19.427 0.03 . 1 . . . . . 29 ALA CB . 27515 1 100 . 1 . 1 49 49 ALA N N 15 131.958 0.03 . 1 . . . . . 29 ALA N . 27515 1 101 . 1 . 1 50 50 MET H H 1 8.459 0.00 . 1 . . . . . 30 MET H . 27515 1 102 . 1 . 1 50 50 MET CA C 13 53.751 0.01 . 1 . . . . . 30 MET CA . 27515 1 103 . 1 . 1 50 50 MET CB C 13 36.307 0.00 . 1 . . . . . 30 MET CB . 27515 1 104 . 1 . 1 50 50 MET N N 15 116.630 0.03 . 1 . . . . . 30 MET N . 27515 1 105 . 1 . 1 51 51 HIS H H 1 8.501 0.00 . 1 . . . . . 31 HIS H . 27515 1 106 . 1 . 1 51 51 HIS CA C 13 55.162 0.00 . 1 . . . . . 31 HIS CA . 27515 1 107 . 1 . 1 51 51 HIS CB C 13 33.294 0.00 . 1 . . . . . 31 HIS CB . 27515 1 108 . 1 . 1 51 51 HIS N N 15 119.593 0.02 . 1 . . . . . 31 HIS N . 27515 1 109 . 1 . 1 52 52 VAL H H 1 9.135 0.00 . 1 . . . . . 32 VAL H . 27515 1 110 . 1 . 1 52 52 VAL CA C 13 59.470 0.01 . 1 . . . . . 32 VAL CA . 27515 1 111 . 1 . 1 52 52 VAL CB C 13 32.034 0.03 . 1 . . . . . 32 VAL CB . 27515 1 112 . 1 . 1 52 52 VAL N N 15 122.064 0.02 . 1 . . . . . 32 VAL N . 27515 1 113 . 1 . 1 53 53 PHE H H 1 9.869 0.00 . 1 . . . . . 33 PHE H . 27515 1 114 . 1 . 1 53 53 PHE CA C 13 55.864 0.00 . 1 . . . . . 33 PHE CA . 27515 1 115 . 1 . 1 53 53 PHE CB C 13 44.124 0.09 . 1 . . . . . 33 PHE CB . 27515 1 116 . 1 . 1 53 53 PHE N N 15 128.290 0.04 . 1 . . . . . 33 PHE N . 27515 1 117 . 1 . 1 54 54 ARG H H 1 9.382 0.00 . 1 . . . . . 34 ARG H . 27515 1 118 . 1 . 1 54 54 ARG CA C 13 53.786 0.00 . 1 . . . . . 34 ARG CA . 27515 1 119 . 1 . 1 54 54 ARG CB C 13 33.159 0.01 . 1 . . . . . 34 ARG CB . 27515 1 120 . 1 . 1 54 54 ARG N N 15 122.690 0.00 . 1 . . . . . 34 ARG N . 27515 1 121 . 1 . 1 55 55 LYS H H 1 8.585 0.00 . 1 . . . . . 35 LYS H . 27515 1 122 . 1 . 1 55 55 LYS CA C 13 56.966 0.00 . 1 . . . . . 35 LYS CA . 27515 1 123 . 1 . 1 55 55 LYS CB C 13 31.141 0.01 . 1 . . . . . 35 LYS CB . 27515 1 124 . 1 . 1 55 55 LYS N N 15 130.717 0.00 . 1 . . . . . 35 LYS N . 27515 1 125 . 1 . 1 56 56 ALA H H 1 8.772 0.00 . 1 . . . . . 36 ALA H . 27515 1 126 . 1 . 1 56 56 ALA CA C 13 50.605 0.01 . 1 . . . . . 36 ALA CA . 27515 1 127 . 1 . 1 56 56 ALA CB C 13 19.868 0.03 . 1 . . . . . 36 ALA CB . 27515 1 128 . 1 . 1 56 56 ALA N N 15 131.741 0.02 . 1 . . . . . 36 ALA N . 27515 1 129 . 1 . 1 57 57 ALA H H 1 8.349 0.00 . 1 . . . . . 37 ALA H . 27515 1 130 . 1 . 1 57 57 ALA CA C 13 53.787 0.03 . 1 . . . . . 37 ALA CA . 27515 1 131 . 1 . 1 57 57 ALA CB C 13 17.606 0.01 . 1 . . . . . 37 ALA CB . 27515 1 132 . 1 . 1 57 57 ALA N N 15 122.758 0.03 . 1 . . . . . 37 ALA N . 27515 1 133 . 1 . 1 58 58 ASP H H 1 7.627 0.00 . 1 . . . . . 38 ASP H . 27515 1 134 . 1 . 1 58 58 ASP CA C 13 52.780 0.01 . 1 . . . . . 38 ASP CA . 27515 1 135 . 1 . 1 58 58 ASP CB C 13 38.896 0.04 . 1 . . . . . 38 ASP CB . 27515 1 136 . 1 . 1 58 58 ASP N N 15 116.078 0.03 . 1 . . . . . 38 ASP N . 27515 1 137 . 1 . 1 59 59 ASP H H 1 7.842 0.00 . 1 . . . . . 39 ASP H . 27515 1 138 . 1 . 1 59 59 ASP CA C 13 55.834 0.01 . 1 . . . . . 39 ASP CA . 27515 1 139 . 1 . 1 59 59 ASP CB C 13 38.431 0.04 . 1 . . . . . 39 ASP CB . 27515 1 140 . 1 . 1 59 59 ASP N N 15 113.334 0.02 . 1 . . . . . 39 ASP N . 27515 1 141 . 1 . 1 60 60 THR H H 1 7.188 0.00 . 1 . . . . . 40 THR H . 27515 1 142 . 1 . 1 60 60 THR CA C 13 61.088 0.00 . 1 . . . . . 40 THR CA . 27515 1 143 . 1 . 1 60 60 THR CB C 13 70.457 0.06 . 1 . . . . . 40 THR CB . 27515 1 144 . 1 . 1 60 60 THR N N 15 111.015 0.02 . 1 . . . . . 40 THR N . 27515 1 145 . 1 . 1 61 61 TRP H H 1 8.344 0.00 . 1 . . . . . 41 TRP H . 27515 1 146 . 1 . 1 61 61 TRP HE1 H 1 9.845 0.00 . 1 . . . . . 41 TRP HE . 27515 1 147 . 1 . 1 61 61 TRP CA C 13 55.315 0.01 . 1 . . . . . 41 TRP CA . 27515 1 148 . 1 . 1 61 61 TRP CB C 13 29.643 0.04 . 1 . . . . . 41 TRP CB . 27515 1 149 . 1 . 1 61 61 TRP N N 15 120.437 0.03 . 1 . . . . . 41 TRP N . 27515 1 150 . 1 . 1 61 61 TRP NE1 N 15 129.405 0.00 . 1 . . . . . 41 TRP NE . 27515 1 151 . 1 . 1 62 62 GLU H H 1 9.175 0.00 . 1 . . . . . 42 GLU H . 27515 1 152 . 1 . 1 62 62 GLU CA C 13 52.836 0.00 . 1 . . . . . 42 GLU CA . 27515 1 153 . 1 . 1 62 62 GLU CB C 13 30.781 0.00 . 1 . . . . . 42 GLU CB . 27515 1 154 . 1 . 1 62 62 GLU N N 15 127.239 0.00 . 1 . . . . . 42 GLU N . 27515 1 155 . 1 . 1 63 63 PRO CA C 13 64.385 0.00 . 1 . . . . . 43 PRO CA . 27515 1 156 . 1 . 1 63 63 PRO CB C 13 31.274 0.00 . 1 . . . . . 43 PRO CB . 27515 1 157 . 1 . 1 64 64 PHE H H 1 8.808 0.00 . 1 . . . . . 44 PHE H . 27515 1 158 . 1 . 1 64 64 PHE CA C 13 58.817 0.01 . 1 . . . . . 44 PHE CA . 27515 1 159 . 1 . 1 64 64 PHE CB C 13 41.993 0.07 . 1 . . . . . 44 PHE CB . 27515 1 160 . 1 . 1 64 64 PHE N N 15 125.122 0.04 . 1 . . . . . 44 PHE N . 27515 1 161 . 1 . 1 65 65 ALA H H 1 7.843 0.00 . 1 . . . . . 45 ALA H . 27515 1 162 . 1 . 1 65 65 ALA CA C 13 52.009 0.00 . 1 . . . . . 45 ALA CA . 27515 1 163 . 1 . 1 65 65 ALA CB C 13 22.454 0.02 . 1 . . . . . 45 ALA CB . 27515 1 164 . 1 . 1 65 65 ALA N N 15 119.281 0.02 . 1 . . . . . 45 ALA N . 27515 1 165 . 1 . 1 66 66 SER H H 1 8.475 0.00 . 1 . . . . . 46 SER H . 27515 1 166 . 1 . 1 66 66 SER CA C 13 57.601 0.00 . 1 . . . . . 46 SER CA . 27515 1 167 . 1 . 1 66 66 SER CB C 13 65.388 0.00 . 1 . . . . . 46 SER CB . 27515 1 168 . 1 . 1 66 66 SER N N 15 113.683 0.04 . 1 . . . . . 46 SER N . 27515 1 169 . 1 . 1 67 67 GLY H H 1 7.935 0.00 . 1 . . . . . 47 GLY H . 27515 1 170 . 1 . 1 67 67 GLY CA C 13 45.407 0.01 . 1 . . . . . 47 GLY CA . 27515 1 171 . 1 . 1 67 67 GLY N N 15 106.046 0.00 . 1 . . . . . 47 GLY N . 27515 1 172 . 1 . 1 68 68 LYS H H 1 8.359 0.00 . 1 . . . . . 48 LYS H . 27515 1 173 . 1 . 1 68 68 LYS CA C 13 53.316 0.01 . 1 . . . . . 48 LYS CA . 27515 1 174 . 1 . 1 68 68 LYS CB C 13 35.325 0.01 . 1 . . . . . 48 LYS CB . 27515 1 175 . 1 . 1 68 68 LYS N N 15 119.254 0.01 . 1 . . . . . 48 LYS N . 27515 1 176 . 1 . 1 69 69 THR H H 1 8.411 0.00 . 1 . . . . . 49 THR H . 27515 1 177 . 1 . 1 69 69 THR CA C 13 61.624 0.01 . 1 . . . . . 49 THR CA . 27515 1 178 . 1 . 1 69 69 THR CB C 13 69.983 0.00 . 1 . . . . . 49 THR CB . 27515 1 179 . 1 . 1 69 69 THR N N 15 111.407 0.00 . 1 . . . . . 49 THR N . 27515 1 180 . 1 . 1 70 70 SER H H 1 8.405 0.00 . 1 . . . . . 50 SER H . 27515 1 181 . 1 . 1 70 70 SER CA C 13 56.757 0.00 . 1 . . . . . 50 SER CA . 27515 1 182 . 1 . 1 70 70 SER CB C 13 65.146 0.11 . 1 . . . . . 50 SER CB . 27515 1 183 . 1 . 1 70 70 SER N N 15 118.237 0.04 . 1 . . . . . 50 SER N . 27515 1 184 . 1 . 1 71 71 GLU H H 1 8.992 0.00 . 1 . . . . . 51 GLU H . 27515 1 185 . 1 . 1 71 71 GLU CA C 13 58.745 0.01 . 1 . . . . . 51 GLU CA . 27515 1 186 . 1 . 1 71 71 GLU CB C 13 28.071 0.00 . 1 . . . . . 51 GLU CB . 27515 1 187 . 1 . 1 71 71 GLU N N 15 118.887 0.02 . 1 . . . . . 51 GLU N . 27515 1 188 . 1 . 1 72 72 SER H H 1 8.015 0.00 . 1 . . . . . 52 SER H . 27515 1 189 . 1 . 1 72 72 SER CA C 13 57.331 0.01 . 1 . . . . . 52 SER CA . 27515 1 190 . 1 . 1 72 72 SER N N 15 112.118 0.01 . 1 . . . . . 52 SER N . 27515 1 191 . 1 . 1 73 73 GLY H H 1 8.441 0.00 . 1 . . . . . 53 GLY H . 27515 1 192 . 1 . 1 73 73 GLY CA C 13 45.180 0.02 . 1 . . . . . 53 GLY CA . 27515 1 193 . 1 . 1 73 73 GLY N N 15 112.281 0.00 . 1 . . . . . 53 GLY N . 27515 1 194 . 1 . 1 74 74 GLU H H 1 7.051 0.00 . 1 . . . . . 54 GLU H . 27515 1 195 . 1 . 1 74 74 GLU CA C 13 53.877 0.04 . 1 . . . . . 54 GLU CA . 27515 1 196 . 1 . 1 74 74 GLU CB C 13 32.268 0.02 . 1 . . . . . 54 GLU CB . 27515 1 197 . 1 . 1 74 74 GLU N N 15 116.145 0.01 . 1 . . . . . 54 GLU N . 27515 1 198 . 1 . 1 75 75 LEU H H 1 8.503 0.00 . 1 . . . . . 55 LEU H . 27515 1 199 . 1 . 1 75 75 LEU CB C 13 42.591 0.00 . 1 . . . . . 55 LEU CB . 27515 1 200 . 1 . 1 75 75 LEU N N 15 123.992 0.00 . 1 . . . . . 55 LEU N . 27515 1 201 . 1 . 1 77 77 GLY H H 1 8.119 0.00 . 1 . . . . . 57 GLY H . 27515 1 202 . 1 . 1 77 77 GLY CA C 13 46.200 0.03 . 1 . . . . . 57 GLY CA . 27515 1 203 . 1 . 1 77 77 GLY N N 15 108.957 0.00 . 1 . . . . . 57 GLY N . 27515 1 204 . 1 . 1 78 78 LEU H H 1 8.263 0.00 . 1 . . . . . 58 LEU H . 27515 1 205 . 1 . 1 78 78 LEU CA C 13 57.020 0.02 . 1 . . . . . 58 LEU CA . 27515 1 206 . 1 . 1 78 78 LEU CB C 13 42.559 0.03 . 1 . . . . . 58 LEU CB . 27515 1 207 . 1 . 1 78 78 LEU N N 15 120.341 0.03 . 1 . . . . . 58 LEU N . 27515 1 208 . 1 . 1 79 79 THR H H 1 7.171 0.00 . 1 . . . . . 59 THR H . 27515 1 209 . 1 . 1 79 79 THR CA C 13 59.206 0.03 . 1 . . . . . 59 THR CA . 27515 1 210 . 1 . 1 79 79 THR CB C 13 67.646 0.00 . 1 . . . . . 59 THR CB . 27515 1 211 . 1 . 1 79 79 THR N N 15 108.138 0.00 . 1 . . . . . 59 THR N . 27515 1 212 . 1 . 1 80 80 THR H H 1 8.385 0.00 . 1 . . . . . 60 THR H . 27515 1 213 . 1 . 1 80 80 THR CA C 13 59.394 0.00 . 1 . . . . . 60 THR CA . 27515 1 214 . 1 . 1 80 80 THR CB C 13 71.912 0.04 . 1 . . . . . 60 THR CB . 27515 1 215 . 1 . 1 80 80 THR N N 15 112.526 0.01 . 1 . . . . . 60 THR N . 27515 1 216 . 1 . 1 81 81 GLU H H 1 8.987 0.00 . 1 . . . . . 61 GLU H . 27515 1 217 . 1 . 1 81 81 GLU CA C 13 59.638 0.01 . 1 . . . . . 61 GLU CA . 27515 1 218 . 1 . 1 81 81 GLU CB C 13 29.159 0.00 . 1 . . . . . 61 GLU CB . 27515 1 219 . 1 . 1 81 81 GLU N N 15 121.355 0.00 . 1 . . . . . 61 GLU N . 27515 1 220 . 1 . 1 82 82 GLU H H 1 8.568 0.00 . 1 . . . . . 62 GLU H . 27515 1 221 . 1 . 1 82 82 GLU CA C 13 58.699 0.03 . 1 . . . . . 62 GLU CA . 27515 1 222 . 1 . 1 82 82 GLU CB C 13 28.772 0.00 . 1 . . . . . 62 GLU CB . 27515 1 223 . 1 . 1 82 82 GLU N N 15 116.686 0.01 . 1 . . . . . 62 GLU N . 27515 1 224 . 1 . 1 83 83 GLU H H 1 7.231 0.00 . 1 . . . . . 63 GLU H . 27515 1 225 . 1 . 1 83 83 GLU CA C 13 56.650 0.03 . 1 . . . . . 63 GLU CA . 27515 1 226 . 1 . 1 83 83 GLU CB C 13 30.487 0.08 . 1 . . . . . 63 GLU CB . 27515 1 227 . 1 . 1 83 83 GLU N N 15 116.077 0.05 . 1 . . . . . 63 GLU N . 27515 1 228 . 1 . 1 84 84 PHE H H 1 7.767 0.01 . 1 . . . . . 64 PHE H . 27515 1 229 . 1 . 1 84 84 PHE CA C 13 54.657 0.01 . 1 . . . . . 64 PHE CA . 27515 1 230 . 1 . 1 84 84 PHE CB C 13 36.734 0.04 . 1 . . . . . 64 PHE CB . 27515 1 231 . 1 . 1 84 84 PHE N N 15 124.317 0.02 . 1 . . . . . 64 PHE N . 27515 1 232 . 1 . 1 85 85 VAL H H 1 7.067 0.00 . 1 . . . . . 65 VAL H . 27515 1 233 . 1 . 1 85 85 VAL CA C 13 59.867 0.01 . 1 . . . . . 65 VAL CA . 27515 1 234 . 1 . 1 85 85 VAL CB C 13 31.166 1.80 . 1 . . . . . 65 VAL CB . 27515 1 235 . 1 . 1 85 85 VAL N N 15 115.546 0.03 . 1 . . . . . 65 VAL N . 27515 1 236 . 1 . 1 86 86 GLU H H 1 8.529 0.00 . 1 . . . . . 66 GLU H . 27515 1 237 . 1 . 1 86 86 GLU CA C 13 56.427 0.02 . 1 . . . . . 66 GLU CA . 27515 1 238 . 1 . 1 86 86 GLU N N 15 122.132 0.00 . 1 . . . . . 66 GLU N . 27515 1 239 . 1 . 1 87 87 GLY H H 1 7.851 0.00 . 1 . . . . . 67 GLY H . 27515 1 240 . 1 . 1 87 87 GLY CA C 13 44.303 0.00 . 1 . . . . . 67 GLY CA . 27515 1 241 . 1 . 1 87 87 GLY N N 15 111.747 0.01 . 1 . . . . . 67 GLY N . 27515 1 242 . 1 . 1 88 88 ILE H H 1 8.270 0.00 . 1 . . . . . 68 ILE H . 27515 1 243 . 1 . 1 88 88 ILE CA C 13 60.564 0.01 . 1 . . . . . 68 ILE CA . 27515 1 244 . 1 . 1 88 88 ILE CB C 13 37.680 0.07 . 1 . . . . . 68 ILE CB . 27515 1 245 . 1 . 1 88 88 ILE N N 15 120.851 0.01 . 1 . . . . . 68 ILE N . 27515 1 246 . 1 . 1 89 89 TYR H H 1 8.564 0.00 . 1 . . . . . 69 TYR H . 27515 1 247 . 1 . 1 89 89 TYR CA C 13 55.996 0.01 . 1 . . . . . 69 TYR CA . 27515 1 248 . 1 . 1 89 89 TYR CB C 13 41.371 0.04 . 1 . . . . . 69 TYR CB . 27515 1 249 . 1 . 1 89 89 TYR N N 15 125.430 0.02 . 1 . . . . . 69 TYR N . 27515 1 250 . 1 . 1 90 90 LYS H H 1 8.605 0.00 . 1 . . . . . 70 LYS H . 27515 1 251 . 1 . 1 90 90 LYS CA C 13 53.114 0.01 . 1 . . . . . 70 LYS CA . 27515 1 252 . 1 . 1 90 90 LYS CB C 13 35.193 0.00 . 1 . . . . . 70 LYS CB . 27515 1 253 . 1 . 1 90 90 LYS N N 15 118.580 0.03 . 1 . . . . . 70 LYS N . 27515 1 254 . 1 . 1 91 91 VAL H H 1 9.495 0.00 . 1 . . . . . 71 VAL H . 27515 1 255 . 1 . 1 91 91 VAL CA C 13 60.572 0.00 . 1 . . . . . 71 VAL CA . 27515 1 256 . 1 . 1 91 91 VAL CB C 13 32.455 0.02 . 1 . . . . . 71 VAL CB . 27515 1 257 . 1 . 1 91 91 VAL N N 15 127.338 0.02 . 1 . . . . . 71 VAL N . 27515 1 258 . 1 . 1 92 92 GLU H H 1 9.421 0.00 . 1 . . . . . 72 GLU H . 27515 1 259 . 1 . 1 92 92 GLU CA C 13 55.032 0.01 . 1 . . . . . 72 GLU CA . 27515 1 260 . 1 . 1 92 92 GLU CB C 13 31.674 0.02 . 1 . . . . . 72 GLU CB . 27515 1 261 . 1 . 1 92 92 GLU N N 15 127.955 0.00 . 1 . . . . . 72 GLU N . 27515 1 262 . 1 . 1 93 93 ILE H H 1 9.300 0.00 . 1 . . . . . 73 ILE H . 27515 1 263 . 1 . 1 93 93 ILE CA C 13 60.436 0.00 . 1 . . . . . 73 ILE CA . 27515 1 264 . 1 . 1 93 93 ILE CB C 13 38.684 0.02 . 1 . . . . . 73 ILE CB . 27515 1 265 . 1 . 1 93 93 ILE N N 15 126.715 0.04 . 1 . . . . . 73 ILE N . 27515 1 266 . 1 . 1 94 94 ASP H H 1 8.924 0.00 . 1 . . . . . 74 ASP H . 27515 1 267 . 1 . 1 94 94 ASP CA C 13 52.952 0.03 . 1 . . . . . 74 ASP CA . 27515 1 268 . 1 . 1 94 94 ASP CB C 13 37.566 0.05 . 1 . . . . . 74 ASP CB . 27515 1 269 . 1 . 1 94 94 ASP N N 15 128.627 0.00 . 1 . . . . . 74 ASP N . 27515 1 270 . 1 . 1 95 95 THR H H 1 8.211 0.00 . 1 . . . . . 75 THR H . 27515 1 271 . 1 . 1 95 95 THR CA C 13 64.175 0.01 . 1 . . . . . 75 THR CA . 27515 1 272 . 1 . 1 95 95 THR CB C 13 65.658 0.03 . 1 . . . . . 75 THR CB . 27515 1 273 . 1 . 1 95 95 THR N N 15 117.527 0.04 . 1 . . . . . 75 THR N . 27515 1 274 . 1 . 1 96 96 LYS H H 1 7.474 0.00 . 1 . . . . . 76 LYS H . 27515 1 275 . 1 . 1 96 96 LYS CA C 13 60.049 0.01 . 1 . . . . . 76 LYS CA . 27515 1 276 . 1 . 1 96 96 LYS CB C 13 32.182 0.15 . 1 . . . . . 76 LYS CB . 27515 1 277 . 1 . 1 96 96 LYS N N 15 124.882 0.02 . 1 . . . . . 76 LYS N . 27515 1 278 . 1 . 1 97 97 SER H H 1 8.133 0.00 . 1 . . . . . 77 SER H . 27515 1 279 . 1 . 1 97 97 SER CA C 13 61.537 0.02 . 1 . . . . . 77 SER CA . 27515 1 280 . 1 . 1 97 97 SER N N 15 113.559 0.00 . 1 . . . . . 77 SER N . 27515 1 281 . 1 . 1 98 98 TYR H H 1 6.661 0.00 . 1 . . . . . 78 TYR H . 27515 1 282 . 1 . 1 98 98 TYR CA C 13 60.810 0.01 . 1 . . . . . 78 TYR CA . 27515 1 283 . 1 . 1 98 98 TYR CB C 13 36.772 0.00 . 1 . . . . . 78 TYR CB . 27515 1 284 . 1 . 1 98 98 TYR N N 15 121.695 0.00 . 1 . . . . . 78 TYR N . 27515 1 285 . 1 . 1 99 99 TRP H H 1 7.688 0.00 . 1 . . . . . 79 TRP H . 27515 1 286 . 1 . 1 99 99 TRP HE1 H 1 10.269 0.00 . 1 . . . . . 79 TRP HE . 27515 1 287 . 1 . 1 99 99 TRP CA C 13 59.045 0.11 . 1 . . . . . 79 TRP CA . 27515 1 288 . 1 . 1 99 99 TRP N N 15 118.073 0.04 . 1 . . . . . 79 TRP N . 27515 1 289 . 1 . 1 99 99 TRP NE1 N 15 127.518 0.00 . 1 . . . . . 79 TRP NE . 27515 1 290 . 1 . 1 100 100 LYS H H 1 8.768 0.00 . 1 . . . . . 80 LYS H . 27515 1 291 . 1 . 1 100 100 LYS CA C 13 59.229 0.00 . 1 . . . . . 80 LYS CA . 27515 1 292 . 1 . 1 100 100 LYS CB C 13 30.538 0.04 . 1 . . . . . 80 LYS CB . 27515 1 293 . 1 . 1 100 100 LYS N N 15 119.211 0.03 . 1 . . . . . 80 LYS N . 27515 1 294 . 1 . 1 101 101 ALA H H 1 7.473 0.00 . 1 . . . . . 81 ALA H . 27515 1 295 . 1 . 1 101 101 ALA CA C 13 54.064 0.02 . 1 . . . . . 81 ALA CA . 27515 1 296 . 1 . 1 101 101 ALA CB C 13 16.911 0.04 . 1 . . . . . 81 ALA CB . 27515 1 297 . 1 . 1 101 101 ALA N N 15 122.551 0.03 . 1 . . . . . 81 ALA N . 27515 1 298 . 1 . 1 102 102 LEU H H 1 7.208 0.00 . 1 . . . . . 82 LEU H . 27515 1 299 . 1 . 1 102 102 LEU CA C 13 54.018 0.00 . 1 . . . . . 82 LEU CA . 27515 1 300 . 1 . 1 102 102 LEU CB C 13 41.608 0.07 . 1 . . . . . 82 LEU CB . 27515 1 301 . 1 . 1 102 102 LEU N N 15 118.002 0.01 . 1 . . . . . 82 LEU N . 27515 1 302 . 1 . 1 103 103 GLY H H 1 7.882 0.00 . 1 . . . . . 83 GLY H . 27515 1 303 . 1 . 1 103 103 GLY CA C 13 45.190 0.01 . 1 . . . . . 83 GLY CA . 27515 1 304 . 1 . 1 103 103 GLY N N 15 108.066 0.04 . 1 . . . . . 83 GLY N . 27515 1 305 . 1 . 1 104 104 ILE H H 1 7.874 0.00 . 1 . . . . . 84 ILE H . 27515 1 306 . 1 . 1 104 104 ILE CA C 13 59.365 0.01 . 1 . . . . . 84 ILE CA . 27515 1 307 . 1 . 1 104 104 ILE CB C 13 40.249 0.01 . 1 . . . . . 84 ILE CB . 27515 1 308 . 1 . 1 104 104 ILE N N 15 123.456 0.01 . 1 . . . . . 84 ILE N . 27515 1 309 . 1 . 1 105 105 SER H H 1 8.408 0.00 . 1 . . . . . 85 SER H . 27515 1 310 . 1 . 1 105 105 SER CA C 13 54.421 0.00 . 1 . . . . . 85 SER CA . 27515 1 311 . 1 . 1 105 105 SER CB C 13 62.587 0.00 . 1 . . . . . 85 SER CB . 27515 1 312 . 1 . 1 105 105 SER N N 15 122.371 0.01 . 1 . . . . . 85 SER N . 27515 1 313 . 1 . 1 106 106 PRO CA C 13 61.107 0.00 . 1 . . . . . 86 PRO CA . 27515 1 314 . 1 . 1 107 107 PHE H H 1 7.266 0.00 . 1 . . . . . 87 PHE H . 27515 1 315 . 1 . 1 107 107 PHE CA C 13 59.888 0.00 . 1 . . . . . 87 PHE CA . 27515 1 316 . 1 . 1 107 107 PHE CB C 13 40.045 0.00 . 1 . . . . . 87 PHE CB . 27515 1 317 . 1 . 1 107 107 PHE N N 15 116.064 0.02 . 1 . . . . . 87 PHE N . 27515 1 318 . 1 . 1 108 108 HIS H H 1 7.694 0.00 . 1 . . . . . 88 HIS H . 27515 1 319 . 1 . 1 108 108 HIS CA C 13 57.739 0.01 . 1 . . . . . 88 HIS CA . 27515 1 320 . 1 . 1 108 108 HIS CB C 13 33.456 0.00 . 1 . . . . . 88 HIS CB . 27515 1 321 . 1 . 1 108 108 HIS N N 15 114.362 0.00 . 1 . . . . . 88 HIS N . 27515 1 322 . 1 . 1 109 109 GLU H H 1 8.971 0.00 . 1 . . . . . 89 GLU H . 27515 1 323 . 1 . 1 109 109 GLU CA C 13 57.736 0.00 . 1 . . . . . 89 GLU CA . 27515 1 324 . 1 . 1 109 109 GLU CB C 13 30.505 0.02 . 1 . . . . . 89 GLU CB . 27515 1 325 . 1 . 1 109 109 GLU N N 15 122.367 0.03 . 1 . . . . . 89 GLU N . 27515 1 326 . 1 . 1 110 110 HIS H H 1 7.176 0.00 . 1 . . . . . 90 HIS H . 27515 1 327 . 1 . 1 110 110 HIS CA C 13 54.630 0.01 . 1 . . . . . 90 HIS CA . 27515 1 328 . 1 . 1 110 110 HIS N N 15 107.321 0.00 . 1 . . . . . 90 HIS N . 27515 1 329 . 1 . 1 111 111 ALA H H 1 8.425 0.00 . 1 . . . . . 91 ALA H . 27515 1 330 . 1 . 1 111 111 ALA CA C 13 51.094 0.01 . 1 . . . . . 91 ALA CA . 27515 1 331 . 1 . 1 111 111 ALA CB C 13 19.725 0.05 . 1 . . . . . 91 ALA CB . 27515 1 332 . 1 . 1 111 111 ALA N N 15 120.464 0.04 . 1 . . . . . 91 ALA N . 27515 1 333 . 1 . 1 112 112 GLU H H 1 8.680 0.00 . 1 . . . . . 92 GLU H . 27515 1 334 . 1 . 1 112 112 GLU CA C 13 53.987 0.00 . 1 . . . . . 92 GLU CA . 27515 1 335 . 1 . 1 112 112 GLU CB C 13 31.958 0.00 . 1 . . . . . 92 GLU CB . 27515 1 336 . 1 . 1 112 112 GLU N N 15 122.641 0.06 . 1 . . . . . 92 GLU N . 27515 1 337 . 1 . 1 113 113 VAL H H 1 8.646 0.00 . 1 . . . . . 93 VAL H . 27515 1 338 . 1 . 1 113 113 VAL CA C 13 61.588 0.01 . 1 . . . . . 93 VAL CA . 27515 1 339 . 1 . 1 113 113 VAL CB C 13 33.773 0.07 . 1 . . . . . 93 VAL CB . 27515 1 340 . 1 . 1 113 113 VAL N N 15 121.220 0.02 . 1 . . . . . 93 VAL N . 27515 1 341 . 1 . 1 114 114 VAL H H 1 9.224 0.00 . 1 . . . . . 94 VAL H . 27515 1 342 . 1 . 1 114 114 VAL CA C 13 60.779 0.02 . 1 . . . . . 94 VAL CA . 27515 1 343 . 1 . 1 114 114 VAL CB C 13 32.642 0.01 . 1 . . . . . 94 VAL CB . 27515 1 344 . 1 . 1 114 114 VAL N N 15 128.750 0.00 . 1 . . . . . 94 VAL N . 27515 1 345 . 1 . 1 115 115 PHE H H 1 9.019 0.00 . 1 . . . . . 95 PHE H . 27515 1 346 . 1 . 1 115 115 PHE CA C 13 55.859 0.00 . 1 . . . . . 95 PHE CA . 27515 1 347 . 1 . 1 115 115 PHE CB C 13 41.022 0.10 . 1 . . . . . 95 PHE CB . 27515 1 348 . 1 . 1 115 115 PHE N N 15 124.943 0.00 . 1 . . . . . 95 PHE N . 27515 1 349 . 1 . 1 116 116 THR H H 1 8.671 0.00 . 1 . . . . . 96 THR H . 27515 1 350 . 1 . 1 116 116 THR CA C 13 62.751 0.01 . 1 . . . . . 96 THR CA . 27515 1 351 . 1 . 1 116 116 THR CB C 13 68.378 0.08 . 1 . . . . . 96 THR CB . 27515 1 352 . 1 . 1 116 116 THR N N 15 119.042 0.00 . 1 . . . . . 96 THR N . 27515 1 353 . 1 . 1 117 117 ALA H H 1 9.118 0.00 . 1 . . . . . 97 ALA H . 27515 1 354 . 1 . 1 117 117 ALA CA C 13 49.580 0.01 . 1 . . . . . 97 ALA CA . 27515 1 355 . 1 . 1 117 117 ALA CB C 13 23.206 0.00 . 1 . . . . . 97 ALA CB . 27515 1 356 . 1 . 1 117 117 ALA N N 15 130.078 0.00 . 1 . . . . . 97 ALA N . 27515 1 357 . 1 . 1 118 118 ASN H H 1 8.610 0.00 . 1 . . . . . 98 ASN H . 27515 1 358 . 1 . 1 118 118 ASN CA C 13 54.011 0.02 . 1 . . . . . 98 ASN CA . 27515 1 359 . 1 . 1 118 118 ASN N N 15 112.912 0.05 . 1 . . . . . 98 ASN N . 27515 1 360 . 1 . 1 119 119 ASP H H 1 8.820 0.00 . 1 . . . . . 99 ASP H . 27515 1 361 . 1 . 1 119 119 ASP CA C 13 55.155 0.00 . 1 . . . . . 99 ASP CA . 27515 1 362 . 1 . 1 119 119 ASP CB C 13 39.747 0.00 . 1 . . . . . 99 ASP CB . 27515 1 363 . 1 . 1 119 119 ASP N N 15 117.903 0.00 . 1 . . . . . 99 ASP N . 27515 1 364 . 1 . 1 120 120 SER H H 1 8.815 0.00 . 1 . . . . . 100 SER H . 27515 1 365 . 1 . 1 120 120 SER CA C 13 56.944 0.00 . 1 . . . . . 100 SER CA . 27515 1 366 . 1 . 1 120 120 SER CB C 13 62.805 0.00 . 1 . . . . . 100 SER CB . 27515 1 367 . 1 . 1 120 120 SER N N 15 117.881 0.00 . 1 . . . . . 100 SER N . 27515 1 368 . 1 . 1 121 121 GLY H H 1 7.088 0.00 . 1 . . . . . 101 GLY H . 27515 1 369 . 1 . 1 121 121 GLY CA C 13 43.203 0.00 . 1 . . . . . 101 GLY CA . 27515 1 370 . 1 . 1 121 121 GLY N N 15 110.551 0.00 . 1 . . . . . 101 GLY N . 27515 1 371 . 1 . 1 122 122 PRO CA C 13 63.313 0.00 . 1 . . . . . 102 PRO CA . 27515 1 372 . 1 . 1 122 122 PRO CB C 13 31.243 0.00 . 1 . . . . . 102 PRO CB . 27515 1 373 . 1 . 1 123 123 ARG H H 1 8.316 0.00 . 1 . . . . . 103 ARG H . 27515 1 374 . 1 . 1 123 123 ARG CA C 13 52.993 0.00 . 1 . . . . . 103 ARG CA . 27515 1 375 . 1 . 1 123 123 ARG CB C 13 33.006 0.03 . 1 . . . . . 103 ARG CB . 27515 1 376 . 1 . 1 123 123 ARG N N 15 123.370 0.00 . 1 . . . . . 103 ARG N . 27515 1 377 . 1 . 1 124 124 ARG H H 1 8.074 0.00 . 1 . . . . . 104 ARG H . 27515 1 378 . 1 . 1 124 124 ARG CA C 13 54.319 0.01 . 1 . . . . . 104 ARG CA . 27515 1 379 . 1 . 1 124 124 ARG CB C 13 30.202 0.07 . 1 . . . . . 104 ARG CB . 27515 1 380 . 1 . 1 124 124 ARG N N 15 117.371 0.02 . 1 . . . . . 104 ARG N . 27515 1 381 . 1 . 1 125 125 TYR H H 1 8.776 0.00 . 1 . . . . . 105 TYR H . 27515 1 382 . 1 . 1 125 125 TYR CA C 13 57.473 0.01 . 1 . . . . . 105 TYR CA . 27515 1 383 . 1 . 1 125 125 TYR CB C 13 40.945 0.02 . 1 . . . . . 105 TYR CB . 27515 1 384 . 1 . 1 125 125 TYR N N 15 121.946 0.02 . 1 . . . . . 105 TYR N . 27515 1 385 . 1 . 1 126 126 THR H H 1 8.700 0.00 . 1 . . . . . 106 THR H . 27515 1 386 . 1 . 1 126 126 THR CA C 13 61.404 0.01 . 1 . . . . . 106 THR CA . 27515 1 387 . 1 . 1 126 126 THR CB C 13 69.480 0.07 . 1 . . . . . 106 THR CB . 27515 1 388 . 1 . 1 126 126 THR N N 15 121.162 0.02 . 1 . . . . . 106 THR N . 27515 1 389 . 1 . 1 127 127 ILE H H 1 8.797 0.00 . 1 . . . . . 107 ILE H . 27515 1 390 . 1 . 1 127 127 ILE CA C 13 58.435 0.00 . 1 . . . . . 107 ILE CA . 27515 1 391 . 1 . 1 127 127 ILE CB C 13 38.520 0.10 . 1 . . . . . 107 ILE CB . 27515 1 392 . 1 . 1 127 127 ILE N N 15 128.176 0.01 . 1 . . . . . 107 ILE N . 27515 1 393 . 1 . 1 128 128 ALA H H 1 8.800 0.00 . 1 . . . . . 108 ALA H . 27515 1 394 . 1 . 1 128 128 ALA CA C 13 49.157 0.03 . 1 . . . . . 108 ALA CA . 27515 1 395 . 1 . 1 128 128 ALA CB C 13 19.579 0.02 . 1 . . . . . 108 ALA CB . 27515 1 396 . 1 . 1 128 128 ALA N N 15 129.160 0.06 . 1 . . . . . 108 ALA N . 27515 1 397 . 1 . 1 129 129 ALA H H 1 9.046 0.00 . 1 . . . . . 109 ALA H . 27515 1 398 . 1 . 1 129 129 ALA CA C 13 49.593 0.04 . 1 . . . . . 109 ALA CA . 27515 1 399 . 1 . 1 129 129 ALA CB C 13 20.180 0.01 . 1 . . . . . 109 ALA CB . 27515 1 400 . 1 . 1 129 129 ALA N N 15 127.228 0.00 . 1 . . . . . 109 ALA N . 27515 1 401 . 1 . 1 130 130 LEU H H 1 8.765 0.00 . 1 . . . . . 110 LEU H . 27515 1 402 . 1 . 1 130 130 LEU CA C 13 53.609 0.01 . 1 . . . . . 110 LEU CA . 27515 1 403 . 1 . 1 130 130 LEU CB C 13 42.978 0.09 . 1 . . . . . 110 LEU CB . 27515 1 404 . 1 . 1 130 130 LEU N N 15 126.591 0.02 . 1 . . . . . 110 LEU N . 27515 1 405 . 1 . 1 131 131 LEU H H 1 8.991 0.00 . 1 . . . . . 111 LEU H . 27515 1 406 . 1 . 1 131 131 LEU CA C 13 55.003 0.01 . 1 . . . . . 111 LEU CA . 27515 1 407 . 1 . 1 131 131 LEU CB C 13 43.366 0.01 . 1 . . . . . 111 LEU CB . 27515 1 408 . 1 . 1 131 131 LEU N N 15 124.101 0.01 . 1 . . . . . 111 LEU N . 27515 1 409 . 1 . 1 132 132 SER H H 1 8.932 0.00 . 1 . . . . . 112 SER H . 27515 1 410 . 1 . 1 132 132 SER CA C 13 57.671 0.00 . 1 . . . . . 112 SER CA . 27515 1 411 . 1 . 1 132 132 SER CB C 13 63.774 0.00 . 1 . . . . . 112 SER CB . 27515 1 412 . 1 . 1 132 132 SER N N 15 117.373 0.05 . 1 . . . . . 112 SER N . 27515 1 413 . 1 . 1 133 133 PRO CA C 13 66.350 0.00 . 1 . . . . . 113 PRO CA . 27515 1 414 . 1 . 1 134 134 TYR H H 1 8.257 0.00 . 1 . . . . . 114 TYR H . 27515 1 415 . 1 . 1 134 134 TYR CA C 13 57.802 0.03 . 1 . . . . . 114 TYR CA . 27515 1 416 . 1 . 1 134 134 TYR N N 15 114.169 0.03 . 1 . . . . . 114 TYR N . 27515 1 417 . 1 . 1 135 135 SER H H 1 7.335 0.00 . 1 . . . . . 115 SER H . 27515 1 418 . 1 . 1 135 135 SER CA C 13 57.338 0.00 . 1 . . . . . 115 SER CA . 27515 1 419 . 1 . 1 135 135 SER CB C 13 65.093 0.00 . 1 . . . . . 115 SER CB . 27515 1 420 . 1 . 1 135 135 SER N N 15 112.223 0.00 . 1 . . . . . 115 SER N . 27515 1 421 . 1 . 1 137 137 SER H H 1 8.198 0.00 . 1 . . . . . 117 SER H . 27515 1 422 . 1 . 1 137 137 SER CA C 13 55.046 0.02 . 1 . . . . . 117 SER CA . 27515 1 423 . 1 . 1 137 137 SER N N 15 115.304 0.00 . 1 . . . . . 117 SER N . 27515 1 424 . 1 . 1 138 138 THR H H 1 8.894 0.00 . 1 . . . . . 118 THR H . 27515 1 425 . 1 . 1 138 138 THR CA C 13 58.563 0.02 . 1 . . . . . 118 THR CA . 27515 1 426 . 1 . 1 138 138 THR CB C 13 70.978 0.00 . 1 . . . . . 118 THR CB . 27515 1 427 . 1 . 1 138 138 THR N N 15 116.790 0.00 . 1 . . . . . 118 THR N . 27515 1 428 . 1 . 1 139 139 THR H H 1 8.313 0.00 . 1 . . . . . 119 THR H . 27515 1 429 . 1 . 1 139 139 THR CA C 13 60.891 0.01 . 1 . . . . . 119 THR CA . 27515 1 430 . 1 . 1 139 139 THR CB C 13 71.415 0.00 . 1 . . . . . 119 THR CB . 27515 1 431 . 1 . 1 139 139 THR N N 15 122.224 0.03 . 1 . . . . . 119 THR N . 27515 1 432 . 1 . 1 140 140 ALA H H 1 8.246 0.00 . 1 . . . . . 120 ALA H . 27515 1 433 . 1 . 1 140 140 ALA CA C 13 49.620 0.01 . 1 . . . . . 120 ALA CA . 27515 1 434 . 1 . 1 140 140 ALA CB C 13 19.848 0.07 . 1 . . . . . 120 ALA CB . 27515 1 435 . 1 . 1 140 140 ALA N N 15 128.757 0.03 . 1 . . . . . 120 ALA N . 27515 1 436 . 1 . 1 141 141 VAL H H 1 8.195 0.00 . 1 . . . . . 121 VAL H . 27515 1 437 . 1 . 1 141 141 VAL CA C 13 60.127 0.00 . 1 . . . . . 121 VAL CA . 27515 1 438 . 1 . 1 141 141 VAL CB C 13 33.077 0.01 . 1 . . . . . 121 VAL CB . 27515 1 439 . 1 . 1 141 141 VAL N N 15 119.328 0.00 . 1 . . . . . 121 VAL N . 27515 1 440 . 1 . 1 142 142 VAL H H 1 8.183 0.00 . 1 . . . . . 122 VAL H . 27515 1 441 . 1 . 1 142 142 VAL CA C 13 60.732 0.02 . 1 . . . . . 122 VAL CA . 27515 1 442 . 1 . 1 142 142 VAL CB C 13 32.833 0.01 . 1 . . . . . 122 VAL CB . 27515 1 443 . 1 . 1 142 142 VAL N N 15 128.877 0.02 . 1 . . . . . 122 VAL N . 27515 1 444 . 1 . 1 143 143 THR H H 1 8.655 0.00 . 1 . . . . . 123 THR H . 27515 1 445 . 1 . 1 143 143 THR CA C 13 59.906 0.00 . 1 . . . . . 123 THR CA . 27515 1 446 . 1 . 1 143 143 THR CB C 13 71.091 0.11 . 1 . . . . . 123 THR CB . 27515 1 447 . 1 . 1 143 143 THR N N 15 119.989 0.04 . 1 . . . . . 123 THR N . 27515 1 448 . 1 . 1 144 144 ASN H H 1 8.659 0.00 . 1 . . . . . 124 ASN H . 27515 1 449 . 1 . 1 144 144 ASN CA C 13 50.008 0.00 . 1 . . . . . 124 ASN CA . 27515 1 450 . 1 . 1 144 144 ASN CB C 13 37.969 0.00 . 1 . . . . . 124 ASN CB . 27515 1 451 . 1 . 1 144 144 ASN N N 15 121.446 0.00 . 1 . . . . . 124 ASN N . 27515 1 452 . 1 . 1 145 145 PRO CA C 13 63.052 0.00 . 1 . . . . . 125 PRO CA . 27515 1 453 . 1 . 1 146 146 LYS H H 1 7.953 0.00 . 1 . . . . . 126 LYS H . 27515 1 454 . 1 . 1 146 146 LYS CA C 13 55.694 0.01 . 1 . . . . . 126 LYS CA . 27515 1 455 . 1 . 1 146 146 LYS CB C 13 31.899 0.08 . 1 . . . . . 126 LYS CB . 27515 1 456 . 1 . 1 146 146 LYS N N 15 120.741 0.01 . 1 . . . . . 126 LYS N . 27515 1 457 . 1 . 1 147 147 GLU H H 1 7.615 0.00 . 1 . . . . . 127 GLU H . 27515 1 458 . 1 . 1 147 147 GLU CA C 13 57.599 0.00 . 1 . . . . . 127 GLU CA . 27515 1 459 . 1 . 1 147 147 GLU CB C 13 30.290 0.00 . 1 . . . . . 127 GLU CB . 27515 1 460 . 1 . 1 147 147 GLU N N 15 127.210 0.01 . 1 . . . . . 127 GLU N . 27515 1 stop_ save_