data_30753 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30753 _Entry.Title ; Solution NMR structure of de novo designed TMB2.3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-19 _Entry.Accession_date 2020-05-19 _Entry.Last_release_date 2020-06-15 _Entry.Original_release_date 2020-06-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 B. Liang B. . . . 30753 2 A. Vorobieva A. A. . . 30753 3 C. Chow C. M. . . 30753 4 D. Baker D. . . . 30753 5 L. Tamm L. K. . . 30753 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'MEMBRANE PROTEIN' . 30753 beta-barrel . 30753 'de novo design' . 30753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 333 30753 '15N chemical shifts' 108 30753 '1H chemical shifts' 108 30753 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 . . 2021-09-28 2020-05-19 update BMRB 'update entry citation' 30753 1 . . 2021-02-15 2020-05-19 original author 'original release' 30753 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6X1K 'BMRB Entry Tracking System' 30753 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30753 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33602829 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; De novo design of transmembrane beta-barrels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full 'Science (New York, N.Y.)' _Citation.Journal_volume 371 _Citation.Journal_issue 6531 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-9203 _Citation.Journal_CSD 0353 _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 eabc8182 _Citation.Page_last eabc8182 _Citation.Year 2021 _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 Anastassia Vorobieva A. A. . . 30753 1 2 Paul White P. . . . 30753 1 3 Binyong Liang B. . . . 30753 1 4 Jim Horne J. E. . . 30753 1 5 Asim Bera A. K. . . 30753 1 6 Cameron Chow C. M. . . 30753 1 7 Stacey Gerben S. . . . 30753 1 8 Sinduja Marx S. . . . 30753 1 9 Alex Kang A. . . . 30753 1 10 Alyssa Stiving A. Q. . . 30753 1 11 Sophie Harvey S. R. . . 30753 1 12 Dagan Marx D. C. . . 30753 1 13 'G Nasir' Khan G. N. . . 30753 1 14 Karen Fleming K. G. . . 30753 1 15 Vicki Wysocki V. H. . . 30753 1 16 David Brockwell D. J. . . 30753 1 17 Lukas Tamm L. K. . . 30753 1 18 Sheena Radford S. E. . . 30753 1 19 David Baker D. . . . 30753 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30753 _Assembly.ID 1 _Assembly.Name 'De novo designed transmembrane beta-barrel TMB2.3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30753 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30753 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQDGPGTLDVFVAAGWNTDN TIEITGGATYQLSPYIMVKA GYGWNNSSLNRFEFGGGLQY KVTPDLEPYAWAGATYNTDN TLVPAAGAGFRYKVSPEVKL VVEYGWNNSSLQFLQAGLSY RIQP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13547.988 _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 . MET . 30753 1 2 . GLN . 30753 1 3 . ASP . 30753 1 4 . GLY . 30753 1 5 . PRO . 30753 1 6 . GLY . 30753 1 7 . THR . 30753 1 8 . LEU . 30753 1 9 . ASP . 30753 1 10 . VAL . 30753 1 11 . PHE . 30753 1 12 . VAL . 30753 1 13 . ALA . 30753 1 14 . ALA . 30753 1 15 . GLY . 30753 1 16 . TRP . 30753 1 17 . ASN . 30753 1 18 . THR . 30753 1 19 . ASP . 30753 1 20 . ASN . 30753 1 21 . THR . 30753 1 22 . ILE . 30753 1 23 . GLU . 30753 1 24 . ILE . 30753 1 25 . THR . 30753 1 26 . GLY . 30753 1 27 . GLY . 30753 1 28 . ALA . 30753 1 29 . THR . 30753 1 30 . TYR . 30753 1 31 . GLN . 30753 1 32 . LEU . 30753 1 33 . SER . 30753 1 34 . PRO . 30753 1 35 . TYR . 30753 1 36 . ILE . 30753 1 37 . MET . 30753 1 38 . VAL . 30753 1 39 . LYS . 30753 1 40 . ALA . 30753 1 41 . GLY . 30753 1 42 . TYR . 30753 1 43 . GLY . 30753 1 44 . TRP . 30753 1 45 . ASN . 30753 1 46 . ASN . 30753 1 47 . SER . 30753 1 48 . SER . 30753 1 49 . LEU . 30753 1 50 . ASN . 30753 1 51 . ARG . 30753 1 52 . PHE . 30753 1 53 . GLU . 30753 1 54 . PHE . 30753 1 55 . GLY . 30753 1 56 . GLY . 30753 1 57 . GLY . 30753 1 58 . LEU . 30753 1 59 . GLN . 30753 1 60 . TYR . 30753 1 61 . LYS . 30753 1 62 . VAL . 30753 1 63 . THR . 30753 1 64 . PRO . 30753 1 65 . ASP . 30753 1 66 . LEU . 30753 1 67 . GLU . 30753 1 68 . PRO . 30753 1 69 . TYR . 30753 1 70 . ALA . 30753 1 71 . TRP . 30753 1 72 . ALA . 30753 1 73 . GLY . 30753 1 74 . ALA . 30753 1 75 . THR . 30753 1 76 . TYR . 30753 1 77 . ASN . 30753 1 78 . THR . 30753 1 79 . ASP . 30753 1 80 . ASN . 30753 1 81 . THR . 30753 1 82 . LEU . 30753 1 83 . VAL . 30753 1 84 . PRO . 30753 1 85 . ALA . 30753 1 86 . ALA . 30753 1 87 . GLY . 30753 1 88 . ALA . 30753 1 89 . GLY . 30753 1 90 . PHE . 30753 1 91 . ARG . 30753 1 92 . TYR . 30753 1 93 . LYS . 30753 1 94 . VAL . 30753 1 95 . SER . 30753 1 96 . PRO . 30753 1 97 . GLU . 30753 1 98 . VAL . 30753 1 99 . LYS . 30753 1 100 . LEU . 30753 1 101 . VAL . 30753 1 102 . VAL . 30753 1 103 . GLU . 30753 1 104 . TYR . 30753 1 105 . GLY . 30753 1 106 . TRP . 30753 1 107 . ASN . 30753 1 108 . ASN . 30753 1 109 . SER . 30753 1 110 . SER . 30753 1 111 . LEU . 30753 1 112 . GLN . 30753 1 113 . PHE . 30753 1 114 . LEU . 30753 1 115 . GLN . 30753 1 116 . ALA . 30753 1 117 . GLY . 30753 1 118 . LEU . 30753 1 119 . SER . 30753 1 120 . TYR . 30753 1 121 . ARG . 30753 1 122 . ILE . 30753 1 123 . GLN . 30753 1 124 . PRO . 30753 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 30753 1 . GLN 2 2 30753 1 . ASP 3 3 30753 1 . GLY 4 4 30753 1 . PRO 5 5 30753 1 . GLY 6 6 30753 1 . THR 7 7 30753 1 . LEU 8 8 30753 1 . ASP 9 9 30753 1 . VAL 10 10 30753 1 . PHE 11 11 30753 1 . VAL 12 12 30753 1 . ALA 13 13 30753 1 . ALA 14 14 30753 1 . GLY 15 15 30753 1 . TRP 16 16 30753 1 . ASN 17 17 30753 1 . THR 18 18 30753 1 . ASP 19 19 30753 1 . ASN 20 20 30753 1 . THR 21 21 30753 1 . ILE 22 22 30753 1 . GLU 23 23 30753 1 . ILE 24 24 30753 1 . THR 25 25 30753 1 . GLY 26 26 30753 1 . GLY 27 27 30753 1 . ALA 28 28 30753 1 . THR 29 29 30753 1 . TYR 30 30 30753 1 . GLN 31 31 30753 1 . LEU 32 32 30753 1 . SER 33 33 30753 1 . PRO 34 34 30753 1 . TYR 35 35 30753 1 . ILE 36 36 30753 1 . MET 37 37 30753 1 . VAL 38 38 30753 1 . LYS 39 39 30753 1 . ALA 40 40 30753 1 . GLY 41 41 30753 1 . TYR 42 42 30753 1 . GLY 43 43 30753 1 . TRP 44 44 30753 1 . ASN 45 45 30753 1 . ASN 46 46 30753 1 . SER 47 47 30753 1 . SER 48 48 30753 1 . LEU 49 49 30753 1 . ASN 50 50 30753 1 . ARG 51 51 30753 1 . PHE 52 52 30753 1 . GLU 53 53 30753 1 . PHE 54 54 30753 1 . GLY 55 55 30753 1 . GLY 56 56 30753 1 . GLY 57 57 30753 1 . LEU 58 58 30753 1 . GLN 59 59 30753 1 . TYR 60 60 30753 1 . LYS 61 61 30753 1 . VAL 62 62 30753 1 . THR 63 63 30753 1 . PRO 64 64 30753 1 . ASP 65 65 30753 1 . LEU 66 66 30753 1 . GLU 67 67 30753 1 . PRO 68 68 30753 1 . TYR 69 69 30753 1 . ALA 70 70 30753 1 . TRP 71 71 30753 1 . ALA 72 72 30753 1 . GLY 73 73 30753 1 . ALA 74 74 30753 1 . THR 75 75 30753 1 . TYR 76 76 30753 1 . ASN 77 77 30753 1 . THR 78 78 30753 1 . ASP 79 79 30753 1 . ASN 80 80 30753 1 . THR 81 81 30753 1 . LEU 82 82 30753 1 . VAL 83 83 30753 1 . PRO 84 84 30753 1 . ALA 85 85 30753 1 . ALA 86 86 30753 1 . GLY 87 87 30753 1 . ALA 88 88 30753 1 . GLY 89 89 30753 1 . PHE 90 90 30753 1 . ARG 91 91 30753 1 . TYR 92 92 30753 1 . LYS 93 93 30753 1 . VAL 94 94 30753 1 . SER 95 95 30753 1 . PRO 96 96 30753 1 . GLU 97 97 30753 1 . VAL 98 98 30753 1 . LYS 99 99 30753 1 . LEU 100 100 30753 1 . VAL 101 101 30753 1 . VAL 102 102 30753 1 . GLU 103 103 30753 1 . TYR 104 104 30753 1 . GLY 105 105 30753 1 . TRP 106 106 30753 1 . ASN 107 107 30753 1 . ASN 108 108 30753 1 . SER 109 109 30753 1 . SER 110 110 30753 1 . LEU 111 111 30753 1 . GLN 112 112 30753 1 . PHE 113 113 30753 1 . LEU 114 114 30753 1 . GLN 115 115 30753 1 . ALA 116 116 30753 1 . GLY 117 117 30753 1 . LEU 118 118 30753 1 . SER 119 119 30753 1 . TYR 120 120 30753 1 . ARG 121 121 30753 1 . ILE 122 122 30753 1 . GLN 123 123 30753 1 . PRO 124 124 30753 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 30753 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 . . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30753 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 30753 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30753 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30753 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 1.8 mM [U-98% 13C; U-98% 15N, U-98% 2H] TMB2.3, 200 mM DPC, 10 mM HEPES, 10 mM MES, 10 mM sodium acetate, 50 mM sodium chloride, 0.05 % w/v sodium azide, 90% H2O/10% D2O ; _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 TMB2.3 '[U-98% 13C; U-98% 15N, U-98% 2H]' . . 1 $entity_1 . . 1.8 . . mM 0.1 . . . 30753 1 2 DPC 'natural abundance' . . . . . . 200 . . mM 10 . . . 30753 1 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 30753 1 4 MES 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 30753 1 5 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 30753 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 0.1 . . . 30753 1 7 'sodium azide' 'natural abundance' . . . . . . 0.05 . . '% w/v' 0.001 . . . 30753 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 30753 _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' 50 . mM 30753 1 pH 6.3 . pH 30753 1 pressure 1 . atm 30753 1 temperature 313 . K 30753 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30753 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30753 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30753 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30753 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard, TD, and Kneller, DG' . . 30753 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30753 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30753 _Software.ID 3 _Software.Type . _Software.Name hmsIST _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'S. G. Hyberts, A. G. Milbradt, A. B. Wagner, H. Arthanari, G. Wagner,' . . 30753 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30753 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30753 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30753 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30753 4 'structure calculation' . 30753 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30753 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 30753 _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 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 30753 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 30753 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 6 '3D NOESY-TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 7 '3D HSQC-NOESY-HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 8 '1H-15N hetNOE' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 9 '1D proton' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30753 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30753 _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 0.25144953 . . . . . 30753 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 30753 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.101329118 . . . . . 30753 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30753 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30753 1 2 '3D HNCA' . . . 30753 1 3 '3D HNCACB' . . . 30753 1 4 '3D HNCO' . . . 30753 1 5 '3D HN(CA)CO' . . . 30753 1 6 '3D NOESY-TROSY' . . . 30753 1 7 '3D HSQC-NOESY-HSQC' . . . 30753 1 8 '1H-15N hetNOE' . . . 30753 1 9 '1D proton' . . . 30753 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 2 2 GLN C C 13 174.888 0.043 . 1 . . . . A 2 GLN C . 30753 1 2 . 1 . 1 2 2 GLN CA C 13 55.574 0.043 . 1 . . . . A 2 GLN CA . 30753 1 3 . 1 . 1 2 2 GLN CB C 13 28.879 0.043 . 1 . . . . A 2 GLN CB . 30753 1 4 . 1 . 1 3 3 ASP H H 1 8.209 0.005 . 1 . . . . A 3 ASP H . 30753 1 5 . 1 . 1 3 3 ASP C C 13 175.579 0.043 . 1 . . . . A 3 ASP C . 30753 1 6 . 1 . 1 3 3 ASP CA C 13 53.919 0.043 . 1 . . . . A 3 ASP CA . 30753 1 7 . 1 . 1 3 3 ASP CB C 13 40.693 0.043 . 1 . . . . A 3 ASP CB . 30753 1 8 . 1 . 1 3 3 ASP N N 15 121.901 0.065 . 1 . . . . A 3 ASP N . 30753 1 9 . 1 . 1 4 4 GLY H H 1 7.846 0.005 . 1 . . . . A 4 GLY H . 30753 1 10 . 1 . 1 4 4 GLY C C 13 171.224 0.043 . 1 . . . . A 4 GLY C . 30753 1 11 . 1 . 1 4 4 GLY CA C 13 44.129 0.043 . 1 . . . . A 4 GLY CA . 30753 1 12 . 1 . 1 4 4 GLY N N 15 107.929 0.065 . 1 . . . . A 4 GLY N . 30753 1 13 . 1 . 1 5 5 PRO C C 13 177.101 0.043 . 1 . . . . A 5 PRO C . 30753 1 14 . 1 . 1 5 5 PRO CA C 13 62.852 0.043 . 1 . . . . A 5 PRO CA . 30753 1 15 . 1 . 1 5 5 PRO CB C 13 30.724 0.043 . 1 . . . . A 5 PRO CB . 30753 1 16 . 1 . 1 6 6 GLY H H 1 8.655 0.005 . 1 . . . . A 6 GLY H . 30753 1 17 . 1 . 1 6 6 GLY C C 13 173.612 0.043 . 1 . . . . A 6 GLY C . 30753 1 18 . 1 . 1 6 6 GLY CA C 13 44.192 0.043 . 1 . . . . A 6 GLY CA . 30753 1 19 . 1 . 1 6 6 GLY N N 15 112.014 0.065 . 1 . . . . A 6 GLY N . 30753 1 20 . 1 . 1 7 7 THR H H 1 7.189 0.005 . 1 . . . . A 7 THR H . 30753 1 21 . 1 . 1 7 7 THR C C 13 172.953 0.043 . 1 . . . . A 7 THR C . 30753 1 22 . 1 . 1 7 7 THR CA C 13 63.186 0.043 . 1 . . . . A 7 THR CA . 30753 1 23 . 1 . 1 7 7 THR CB C 13 68.912 0.043 . 1 . . . . A 7 THR CB . 30753 1 24 . 1 . 1 7 7 THR N N 15 116.240 0.065 . 1 . . . . A 7 THR N . 30753 1 25 . 1 . 1 8 8 LEU H H 1 8.971 0.005 . 1 . . . . A 8 LEU H . 30753 1 26 . 1 . 1 8 8 LEU C C 13 173.868 0.043 . 1 . . . . A 8 LEU C . 30753 1 27 . 1 . 1 8 8 LEU CA C 13 53.593 0.043 . 1 . . . . A 8 LEU CA . 30753 1 28 . 1 . 1 8 8 LEU CB C 13 46.072 0.043 . 1 . . . . A 8 LEU CB . 30753 1 29 . 1 . 1 8 8 LEU N N 15 131.193 0.065 . 1 . . . . A 8 LEU N . 30753 1 30 . 1 . 1 9 9 ASP H H 1 8.909 0.005 . 1 . . . . A 9 ASP H . 30753 1 31 . 1 . 1 9 9 ASP C C 13 175.994 0.043 . 1 . . . . A 9 ASP C . 30753 1 32 . 1 . 1 9 9 ASP CA C 13 52.401 0.043 . 1 . . . . A 9 ASP CA . 30753 1 33 . 1 . 1 9 9 ASP CB C 13 43.953 0.043 . 1 . . . . A 9 ASP CB . 30753 1 34 . 1 . 1 9 9 ASP N N 15 126.953 0.065 . 1 . . . . A 9 ASP N . 30753 1 35 . 1 . 1 10 10 VAL H H 1 8.871 0.005 . 1 . . . . A 10 VAL H . 30753 1 36 . 1 . 1 10 10 VAL C C 13 174.050 0.043 . 1 . . . . A 10 VAL C . 30753 1 37 . 1 . 1 10 10 VAL CA C 13 59.261 0.043 . 1 . . . . A 10 VAL CA . 30753 1 38 . 1 . 1 10 10 VAL CB C 13 33.245 0.043 . 1 . . . . A 10 VAL CB . 30753 1 39 . 1 . 1 10 10 VAL N N 15 116.140 0.065 . 1 . . . . A 10 VAL N . 30753 1 40 . 1 . 1 11 11 PHE H H 1 8.576 0.005 . 1 . . . . A 11 PHE H . 30753 1 41 . 1 . 1 11 11 PHE C C 13 172.412 0.043 . 1 . . . . A 11 PHE C . 30753 1 42 . 1 . 1 11 11 PHE CA C 13 55.425 0.043 . 1 . . . . A 11 PHE CA . 30753 1 43 . 1 . 1 11 11 PHE CB C 13 42.730 0.043 . 1 . . . . A 11 PHE CB . 30753 1 44 . 1 . 1 11 11 PHE N N 15 120.939 0.065 . 1 . . . . A 11 PHE N . 30753 1 45 . 1 . 1 12 12 VAL H H 1 8.345 0.005 . 1 . . . . A 12 VAL H . 30753 1 46 . 1 . 1 12 12 VAL C C 13 173.256 0.043 . 1 . . . . A 12 VAL C . 30753 1 47 . 1 . 1 12 12 VAL CA C 13 59.902 0.043 . 1 . . . . A 12 VAL CA . 30753 1 48 . 1 . 1 12 12 VAL CB C 13 34.538 0.043 . 1 . . . . A 12 VAL CB . 30753 1 49 . 1 . 1 12 12 VAL N N 15 116.767 0.065 . 1 . . . . A 12 VAL N . 30753 1 50 . 1 . 1 13 13 ALA H H 1 9.299 0.005 . 1 . . . . A 13 ALA H . 30753 1 51 . 1 . 1 13 13 ALA C C 13 174.455 0.043 . 1 . . . . A 13 ALA C . 30753 1 52 . 1 . 1 13 13 ALA CA C 13 50.665 0.043 . 1 . . . . A 13 ALA CA . 30753 1 53 . 1 . 1 13 13 ALA CB C 13 21.374 0.043 . 1 . . . . A 13 ALA CB . 30753 1 54 . 1 . 1 13 13 ALA N N 15 127.241 0.065 . 1 . . . . A 13 ALA N . 30753 1 55 . 1 . 1 14 14 ALA H H 1 8.975 0.005 . 1 . . . . A 14 ALA H . 30753 1 56 . 1 . 1 14 14 ALA C C 13 175.775 0.043 . 1 . . . . A 14 ALA C . 30753 1 57 . 1 . 1 14 14 ALA CA C 13 49.867 0.043 . 1 . . . . A 14 ALA CA . 30753 1 58 . 1 . 1 14 14 ALA CB C 13 21.925 0.043 . 1 . . . . A 14 ALA CB . 30753 1 59 . 1 . 1 14 14 ALA N N 15 121.893 0.065 . 1 . . . . A 14 ALA N . 30753 1 60 . 1 . 1 15 15 GLY H H 1 8.734 0.005 . 1 . . . . A 15 GLY H . 30753 1 61 . 1 . 1 15 15 GLY C C 13 171.240 0.043 . 1 . . . . A 15 GLY C . 30753 1 62 . 1 . 1 15 15 GLY CA C 13 45.278 0.043 . 1 . . . . A 15 GLY CA . 30753 1 63 . 1 . 1 15 15 GLY N N 15 106.625 0.065 . 1 . . . . A 15 GLY N . 30753 1 64 . 1 . 1 16 16 TRP H H 1 8.709 0.005 . 1 . . . . A 16 TRP H . 30753 1 65 . 1 . 1 16 16 TRP C C 13 174.782 0.043 . 1 . . . . A 16 TRP C . 30753 1 66 . 1 . 1 16 16 TRP CA C 13 55.954 0.043 . 1 . . . . A 16 TRP CA . 30753 1 67 . 1 . 1 16 16 TRP CB C 13 32.987 0.043 . 1 . . . . A 16 TRP CB . 30753 1 68 . 1 . 1 16 16 TRP N N 15 122.945 0.065 . 1 . . . . A 16 TRP N . 30753 1 69 . 1 . 1 17 17 ASN H H 1 7.988 0.005 . 1 . . . . A 17 ASN H . 30753 1 70 . 1 . 1 17 17 ASN C C 13 177.326 0.043 . 1 . . . . A 17 ASN C . 30753 1 71 . 1 . 1 17 17 ASN CA C 13 50.806 0.043 . 1 . . . . A 17 ASN CA . 30753 1 72 . 1 . 1 17 17 ASN CB C 13 41.712 0.043 . 1 . . . . A 17 ASN CB . 30753 1 73 . 1 . 1 17 17 ASN N N 15 121.032 0.065 . 1 . . . . A 17 ASN N . 30753 1 74 . 1 . 1 18 18 THR H H 1 8.288 0.005 . 1 . . . . A 18 THR H . 30753 1 75 . 1 . 1 18 18 THR C C 13 174.903 0.043 . 1 . . . . A 18 THR C . 30753 1 76 . 1 . 1 18 18 THR CA C 13 64.104 0.043 . 1 . . . . A 18 THR CA . 30753 1 77 . 1 . 1 18 18 THR CB C 13 68.339 0.043 . 1 . . . . A 18 THR CB . 30753 1 78 . 1 . 1 18 18 THR N N 15 108.991 0.065 . 1 . . . . A 18 THR N . 30753 1 79 . 1 . 1 19 19 ASP H H 1 7.641 0.005 . 1 . . . . A 19 ASP H . 30753 1 80 . 1 . 1 19 19 ASP C C 13 175.867 0.043 . 1 . . . . A 19 ASP C . 30753 1 81 . 1 . 1 19 19 ASP CA C 13 53.803 0.043 . 1 . . . . A 19 ASP CA . 30753 1 82 . 1 . 1 19 19 ASP CB C 13 39.466 0.043 . 1 . . . . A 19 ASP CB . 30753 1 83 . 1 . 1 19 19 ASP N N 15 121.299 0.065 . 1 . . . . A 19 ASP N . 30753 1 84 . 1 . 1 20 20 ASN H H 1 8.470 0.005 . 1 . . . . A 20 ASN H . 30753 1 85 . 1 . 1 20 20 ASN C C 13 174.084 0.043 . 1 . . . . A 20 ASN C . 30753 1 86 . 1 . 1 20 20 ASN CA C 13 54.014 0.043 . 1 . . . . A 20 ASN CA . 30753 1 87 . 1 . 1 20 20 ASN CB C 13 36.757 0.043 . 1 . . . . A 20 ASN CB . 30753 1 88 . 1 . 1 20 20 ASN N N 15 115.076 0.065 . 1 . . . . A 20 ASN N . 30753 1 89 . 1 . 1 21 21 THR H H 1 7.182 0.005 . 1 . . . . A 21 THR H . 30753 1 90 . 1 . 1 21 21 THR C C 13 172.468 0.043 . 1 . . . . A 21 THR C . 30753 1 91 . 1 . 1 21 21 THR CA C 13 60.389 0.043 . 1 . . . . A 21 THR CA . 30753 1 92 . 1 . 1 21 21 THR CB C 13 70.769 0.043 . 1 . . . . A 21 THR CB . 30753 1 93 . 1 . 1 21 21 THR N N 15 110.595 0.065 . 1 . . . . A 21 THR N . 30753 1 94 . 1 . 1 22 22 ILE H H 1 7.889 0.005 . 1 . . . . A 22 ILE H . 30753 1 95 . 1 . 1 22 22 ILE C C 13 174.413 0.043 . 1 . . . . A 22 ILE C . 30753 1 96 . 1 . 1 22 22 ILE CA C 13 59.192 0.043 . 1 . . . . A 22 ILE CA . 30753 1 97 . 1 . 1 22 22 ILE CB C 13 39.095 0.043 . 1 . . . . A 22 ILE CB . 30753 1 98 . 1 . 1 22 22 ILE N N 15 120.579 0.065 . 1 . . . . A 22 ILE N . 30753 1 99 . 1 . 1 23 23 GLU H H 1 8.423 0.005 . 1 . . . . A 23 GLU H . 30753 1 100 . 1 . 1 23 23 GLU C C 13 175.246 0.043 . 1 . . . . A 23 GLU C . 30753 1 101 . 1 . 1 23 23 GLU CA C 13 53.599 0.043 . 1 . . . . A 23 GLU CA . 30753 1 102 . 1 . 1 23 23 GLU CB C 13 32.422 0.043 . 1 . . . . A 23 GLU CB . 30753 1 103 . 1 . 1 23 23 GLU N N 15 126.117 0.065 . 1 . . . . A 23 GLU N . 30753 1 104 . 1 . 1 24 24 ILE H H 1 8.754 0.005 . 1 . . . . A 24 ILE H . 30753 1 105 . 1 . 1 24 24 ILE C C 13 174.450 0.043 . 1 . . . . A 24 ILE C . 30753 1 106 . 1 . 1 24 24 ILE CA C 13 59.283 0.043 . 1 . . . . A 24 ILE CA . 30753 1 107 . 1 . 1 24 24 ILE CB C 13 39.461 0.043 . 1 . . . . A 24 ILE CB . 30753 1 108 . 1 . 1 24 24 ILE N N 15 125.834 0.065 . 1 . . . . A 24 ILE N . 30753 1 109 . 1 . 1 25 25 THR H H 1 9.091 0.005 . 1 . . . . A 25 THR H . 30753 1 110 . 1 . 1 25 25 THR C C 13 173.069 0.043 . 1 . . . . A 25 THR C . 30753 1 111 . 1 . 1 25 25 THR CA C 13 60.044 0.043 . 1 . . . . A 25 THR CA . 30753 1 112 . 1 . 1 25 25 THR CB C 13 70.996 0.043 . 1 . . . . A 25 THR CB . 30753 1 113 . 1 . 1 25 25 THR N N 15 121.971 0.065 . 1 . . . . A 25 THR N . 30753 1 114 . 1 . 1 26 26 GLY H H 1 8.562 0.005 . 1 . . . . A 26 GLY H . 30753 1 115 . 1 . 1 26 26 GLY C C 13 171.445 0.043 . 1 . . . . A 26 GLY C . 30753 1 116 . 1 . 1 26 26 GLY CA C 13 43.488 0.043 . 1 . . . . A 26 GLY CA . 30753 1 117 . 1 . 1 26 26 GLY N N 15 110.920 0.065 . 1 . . . . A 26 GLY N . 30753 1 118 . 1 . 1 27 27 GLY H H 1 7.482 0.005 . 1 . . . . A 27 GLY H . 30753 1 119 . 1 . 1 27 27 GLY C C 13 170.446 0.043 . 1 . . . . A 27 GLY C . 30753 1 120 . 1 . 1 27 27 GLY CA C 13 46.130 0.043 . 1 . . . . A 27 GLY CA . 30753 1 121 . 1 . 1 27 27 GLY N N 15 108.032 0.065 . 1 . . . . A 27 GLY N . 30753 1 122 . 1 . 1 28 28 ALA H H 1 8.794 0.005 . 1 . . . . A 28 ALA H . 30753 1 123 . 1 . 1 28 28 ALA C C 13 175.792 0.043 . 1 . . . . A 28 ALA C . 30753 1 124 . 1 . 1 28 28 ALA CA C 13 49.983 0.043 . 1 . . . . A 28 ALA CA . 30753 1 125 . 1 . 1 28 28 ALA CB C 13 22.654 0.043 . 1 . . . . A 28 ALA CB . 30753 1 126 . 1 . 1 28 28 ALA N N 15 121.547 0.065 . 1 . . . . A 28 ALA N . 30753 1 127 . 1 . 1 29 29 THR H H 1 8.922 0.005 . 1 . . . . A 29 THR H . 30753 1 128 . 1 . 1 29 29 THR C C 13 173.108 0.043 . 1 . . . . A 29 THR C . 30753 1 129 . 1 . 1 29 29 THR CA C 13 59.701 0.043 . 1 . . . . A 29 THR CA . 30753 1 130 . 1 . 1 29 29 THR CB C 13 70.936 0.043 . 1 . . . . A 29 THR CB . 30753 1 131 . 1 . 1 29 29 THR N N 15 111.346 0.065 . 1 . . . . A 29 THR N . 30753 1 132 . 1 . 1 30 30 TYR H H 1 9.040 0.005 . 1 . . . . A 30 TYR H . 30753 1 133 . 1 . 1 30 30 TYR C C 13 174.267 0.043 . 1 . . . . A 30 TYR C . 30753 1 134 . 1 . 1 30 30 TYR CA C 13 55.263 0.043 . 1 . . . . A 30 TYR CA . 30753 1 135 . 1 . 1 30 30 TYR CB C 13 42.403 0.043 . 1 . . . . A 30 TYR CB . 30753 1 136 . 1 . 1 30 30 TYR N N 15 125.215 0.065 . 1 . . . . A 30 TYR N . 30753 1 137 . 1 . 1 31 31 GLN H H 1 7.968 0.005 . 1 . . . . A 31 GLN H . 30753 1 138 . 1 . 1 31 31 GLN C C 13 174.054 0.043 . 1 . . . . A 31 GLN C . 30753 1 139 . 1 . 1 31 31 GLN CA C 13 55.127 0.043 . 1 . . . . A 31 GLN CA . 30753 1 140 . 1 . 1 31 31 GLN CB C 13 27.745 0.043 . 1 . . . . A 31 GLN CB . 30753 1 141 . 1 . 1 31 31 GLN N N 15 128.224 0.065 . 1 . . . . A 31 GLN N . 30753 1 142 . 1 . 1 32 32 LEU H H 1 8.325 0.005 . 1 . . . . A 32 LEU H . 30753 1 143 . 1 . 1 32 32 LEU C C 13 175.688 0.043 . 1 . . . . A 32 LEU C . 30753 1 144 . 1 . 1 32 32 LEU CA C 13 55.981 0.043 . 1 . . . . A 32 LEU CA . 30753 1 145 . 1 . 1 32 32 LEU CB C 13 43.285 0.043 . 1 . . . . A 32 LEU CB . 30753 1 146 . 1 . 1 32 32 LEU N N 15 128.009 0.065 . 1 . . . . A 32 LEU N . 30753 1 147 . 1 . 1 33 33 SER H H 1 8.357 0.005 . 1 . . . . A 33 SER H . 30753 1 148 . 1 . 1 33 33 SER C C 13 171.091 0.043 . 1 . . . . A 33 SER C . 30753 1 149 . 1 . 1 33 33 SER CA C 13 56.036 0.043 . 1 . . . . A 33 SER CA . 30753 1 150 . 1 . 1 33 33 SER CB C 13 64.282 0.043 . 1 . . . . A 33 SER CB . 30753 1 151 . 1 . 1 33 33 SER N N 15 116.906 0.065 . 1 . . . . A 33 SER N . 30753 1 152 . 1 . 1 34 34 PRO C C 13 175.973 0.043 . 1 . . . . A 34 PRO C . 30753 1 153 . 1 . 1 34 34 PRO CA C 13 65.224 0.043 . 1 . . . . A 34 PRO CA . 30753 1 154 . 1 . 1 34 34 PRO CB C 13 31.201 0.043 . 1 . . . . A 34 PRO CB . 30753 1 155 . 1 . 1 35 35 TYR H H 1 7.564 0.005 . 1 . . . . A 35 TYR H . 30753 1 156 . 1 . 1 35 35 TYR C C 13 174.551 0.043 . 1 . . . . A 35 TYR C . 30753 1 157 . 1 . 1 35 35 TYR CA C 13 56.660 0.043 . 1 . . . . A 35 TYR CA . 30753 1 158 . 1 . 1 35 35 TYR CB C 13 40.454 0.043 . 1 . . . . A 35 TYR CB . 30753 1 159 . 1 . 1 35 35 TYR N N 15 111.586 0.065 . 1 . . . . A 35 TYR N . 30753 1 160 . 1 . 1 36 36 ILE H H 1 7.219 0.005 . 1 . . . . A 36 ILE H . 30753 1 161 . 1 . 1 36 36 ILE C C 13 175.035 0.043 . 1 . . . . A 36 ILE C . 30753 1 162 . 1 . 1 36 36 ILE CA C 13 60.038 0.043 . 1 . . . . A 36 ILE CA . 30753 1 163 . 1 . 1 36 36 ILE CB C 13 38.834 0.043 . 1 . . . . A 36 ILE CB . 30753 1 164 . 1 . 1 36 36 ILE N N 15 117.973 0.065 . 1 . . . . A 36 ILE N . 30753 1 165 . 1 . 1 37 37 MET H H 1 8.678 0.005 . 1 . . . . A 37 MET H . 30753 1 166 . 1 . 1 37 37 MET C C 13 173.576 0.043 . 1 . . . . A 37 MET C . 30753 1 167 . 1 . 1 37 37 MET CA C 13 52.498 0.043 . 1 . . . . A 37 MET CA . 30753 1 168 . 1 . 1 37 37 MET CB C 13 35.191 0.043 . 1 . . . . A 37 MET CB . 30753 1 169 . 1 . 1 37 37 MET N N 15 125.109 0.065 . 1 . . . . A 37 MET N . 30753 1 170 . 1 . 1 38 38 VAL H H 1 8.693 0.005 . 1 . . . . A 38 VAL H . 30753 1 171 . 1 . 1 38 38 VAL C C 13 173.462 0.043 . 1 . . . . A 38 VAL C . 30753 1 172 . 1 . 1 38 38 VAL CA C 13 59.923 0.043 . 1 . . . . A 38 VAL CA . 30753 1 173 . 1 . 1 38 38 VAL CB C 13 34.598 0.043 . 1 . . . . A 38 VAL CB . 30753 1 174 . 1 . 1 38 38 VAL N N 15 116.178 0.065 . 1 . . . . A 38 VAL N . 30753 1 175 . 1 . 1 39 39 LYS H H 1 8.485 0.005 . 1 . . . . A 39 LYS H . 30753 1 176 . 1 . 1 39 39 LYS C C 13 173.114 0.043 . 1 . . . . A 39 LYS C . 30753 1 177 . 1 . 1 39 39 LYS CA C 13 54.076 0.043 . 1 . . . . A 39 LYS CA . 30753 1 178 . 1 . 1 39 39 LYS CB C 13 35.735 0.043 . 1 . . . . A 39 LYS CB . 30753 1 179 . 1 . 1 39 39 LYS N N 15 124.189 0.065 . 1 . . . . A 39 LYS N . 30753 1 180 . 1 . 1 40 40 ALA H H 1 8.575 0.005 . 1 . . . . A 40 ALA H . 30753 1 181 . 1 . 1 40 40 ALA C C 13 175.591 0.043 . 1 . . . . A 40 ALA C . 30753 1 182 . 1 . 1 40 40 ALA CA C 13 49.989 0.043 . 1 . . . . A 40 ALA CA . 30753 1 183 . 1 . 1 40 40 ALA CB C 13 22.168 0.043 . 1 . . . . A 40 ALA CB . 30753 1 184 . 1 . 1 40 40 ALA N N 15 125.987 0.065 . 1 . . . . A 40 ALA N . 30753 1 185 . 1 . 1 41 41 GLY H H 1 8.638 0.005 . 1 . . . . A 41 GLY H . 30753 1 186 . 1 . 1 41 41 GLY C C 13 170.080 0.043 . 1 . . . . A 41 GLY C . 30753 1 187 . 1 . 1 41 41 GLY CA C 13 45.410 0.043 . 1 . . . . A 41 GLY CA . 30753 1 188 . 1 . 1 41 41 GLY N N 15 106.240 0.065 . 1 . . . . A 41 GLY N . 30753 1 189 . 1 . 1 42 42 TYR H H 1 9.223 0.005 . 1 . . . . A 42 TYR H . 30753 1 190 . 1 . 1 42 42 TYR C C 13 173.645 0.043 . 1 . . . . A 42 TYR C . 30753 1 191 . 1 . 1 42 42 TYR CA C 13 55.749 0.043 . 1 . . . . A 42 TYR CA . 30753 1 192 . 1 . 1 42 42 TYR CB C 13 42.169 0.043 . 1 . . . . A 42 TYR CB . 30753 1 193 . 1 . 1 42 42 TYR N N 15 123.167 0.065 . 1 . . . . A 42 TYR N . 30753 1 194 . 1 . 1 43 43 GLY H H 1 8.533 0.005 . 1 . . . . A 43 GLY H . 30753 1 195 . 1 . 1 43 43 GLY C C 13 171.484 0.043 . 1 . . . . A 43 GLY C . 30753 1 196 . 1 . 1 43 43 GLY CA C 13 44.298 0.043 . 1 . . . . A 43 GLY CA . 30753 1 197 . 1 . 1 43 43 GLY N N 15 113.366 0.065 . 1 . . . . A 43 GLY N . 30753 1 198 . 1 . 1 44 44 TRP H H 1 9.079 0.005 . 1 . . . . A 44 TRP H . 30753 1 199 . 1 . 1 44 44 TRP C C 13 174.464 0.043 . 1 . . . . A 44 TRP C . 30753 1 200 . 1 . 1 44 44 TRP CA C 13 56.699 0.043 . 1 . . . . A 44 TRP CA . 30753 1 201 . 1 . 1 44 44 TRP CB C 13 31.905 0.043 . 1 . . . . A 44 TRP CB . 30753 1 202 . 1 . 1 44 44 TRP N N 15 124.417 0.065 . 1 . . . . A 44 TRP N . 30753 1 203 . 1 . 1 49 49 LEU C C 13 175.849 0.043 . 1 . . . . A 49 LEU C . 30753 1 204 . 1 . 1 50 50 ASN H H 1 7.957 0.005 . 1 . . . . A 50 ASN H . 30753 1 205 . 1 . 1 50 50 ASN C C 13 174.135 0.043 . 1 . . . . A 50 ASN C . 30753 1 206 . 1 . 1 50 50 ASN CA C 13 52.459 0.043 . 1 . . . . A 50 ASN CA . 30753 1 207 . 1 . 1 50 50 ASN CB C 13 39.963 0.043 . 1 . . . . A 50 ASN CB . 30753 1 208 . 1 . 1 50 50 ASN N N 15 121.501 0.065 . 1 . . . . A 50 ASN N . 30753 1 209 . 1 . 1 51 51 ARG H H 1 8.129 0.005 . 1 . . . . A 51 ARG H . 30753 1 210 . 1 . 1 51 51 ARG C C 13 173.534 0.043 . 1 . . . . A 51 ARG C . 30753 1 211 . 1 . 1 51 51 ARG CA C 13 54.442 0.043 . 1 . . . . A 51 ARG CA . 30753 1 212 . 1 . 1 51 51 ARG CB C 13 32.188 0.043 . 1 . . . . A 51 ARG CB . 30753 1 213 . 1 . 1 51 51 ARG N N 15 117.490 0.065 . 1 . . . . A 51 ARG N . 30753 1 214 . 1 . 1 52 52 PHE H H 1 8.711 0.005 . 1 . . . . A 52 PHE H . 30753 1 215 . 1 . 1 52 52 PHE C C 13 174.283 0.043 . 1 . . . . A 52 PHE C . 30753 1 216 . 1 . 1 52 52 PHE CA C 13 56.034 0.043 . 1 . . . . A 52 PHE CA . 30753 1 217 . 1 . 1 52 52 PHE CB C 13 41.747 0.043 . 1 . . . . A 52 PHE CB . 30753 1 218 . 1 . 1 52 52 PHE N N 15 121.095 0.065 . 1 . . . . A 52 PHE N . 30753 1 219 . 1 . 1 53 53 GLU H H 1 8.972 0.005 . 1 . . . . A 53 GLU H . 30753 1 220 . 1 . 1 53 53 GLU C C 13 173.758 0.043 . 1 . . . . A 53 GLU C . 30753 1 221 . 1 . 1 53 53 GLU CA C 13 53.689 0.043 . 1 . . . . A 53 GLU CA . 30753 1 222 . 1 . 1 53 53 GLU CB C 13 31.951 0.043 . 1 . . . . A 53 GLU CB . 30753 1 223 . 1 . 1 53 53 GLU N N 15 124.376 0.065 . 1 . . . . A 53 GLU N . 30753 1 224 . 1 . 1 54 54 PHE H H 1 8.378 0.005 . 1 . . . . A 54 PHE H . 30753 1 225 . 1 . 1 54 54 PHE C C 13 173.738 0.043 . 1 . . . . A 54 PHE C . 30753 1 226 . 1 . 1 54 54 PHE CA C 13 55.918 0.043 . 1 . . . . A 54 PHE CA . 30753 1 227 . 1 . 1 54 54 PHE CB C 13 42.279 0.043 . 1 . . . . A 54 PHE CB . 30753 1 228 . 1 . 1 54 54 PHE N N 15 119.586 0.065 . 1 . . . . A 54 PHE N . 30753 1 229 . 1 . 1 55 55 GLY H H 1 8.071 0.005 . 1 . . . . A 55 GLY H . 30753 1 230 . 1 . 1 55 55 GLY C C 13 170.690 0.043 . 1 . . . . A 55 GLY C . 30753 1 231 . 1 . 1 55 55 GLY CA C 13 46.108 0.043 . 1 . . . . A 55 GLY CA . 30753 1 232 . 1 . 1 55 55 GLY N N 15 108.947 0.065 . 1 . . . . A 55 GLY N . 30753 1 233 . 1 . 1 56 56 GLY H H 1 8.880 0.005 . 1 . . . . A 56 GLY H . 30753 1 234 . 1 . 1 56 56 GLY C C 13 171.329 0.043 . 1 . . . . A 56 GLY C . 30753 1 235 . 1 . 1 56 56 GLY CA C 13 43.974 0.043 . 1 . . . . A 56 GLY CA . 30753 1 236 . 1 . 1 56 56 GLY N N 15 105.569 0.065 . 1 . . . . A 56 GLY N . 30753 1 237 . 1 . 1 57 57 GLY H H 1 8.970 0.005 . 1 . . . . A 57 GLY H . 30753 1 238 . 1 . 1 57 57 GLY C C 13 171.520 0.043 . 1 . . . . A 57 GLY C . 30753 1 239 . 1 . 1 57 57 GLY CA C 13 46.154 0.043 . 1 . . . . A 57 GLY CA . 30753 1 240 . 1 . 1 57 57 GLY N N 15 106.703 0.065 . 1 . . . . A 57 GLY N . 30753 1 241 . 1 . 1 58 58 LEU H H 1 8.494 0.005 . 1 . . . . A 58 LEU H . 30753 1 242 . 1 . 1 58 58 LEU C C 13 175.151 0.043 . 1 . . . . A 58 LEU C . 30753 1 243 . 1 . 1 58 58 LEU CA C 13 52.261 0.043 . 1 . . . . A 58 LEU CA . 30753 1 244 . 1 . 1 58 58 LEU CB C 13 46.866 0.043 . 1 . . . . A 58 LEU CB . 30753 1 245 . 1 . 1 58 58 LEU N N 15 120.596 0.065 . 1 . . . . A 58 LEU N . 30753 1 246 . 1 . 1 59 59 GLN H H 1 8.587 0.005 . 1 . . . . A 59 GLN H . 30753 1 247 . 1 . 1 59 59 GLN C C 13 173.579 0.043 . 1 . . . . A 59 GLN C . 30753 1 248 . 1 . 1 59 59 GLN CA C 13 53.742 0.043 . 1 . . . . A 59 GLN CA . 30753 1 249 . 1 . 1 59 59 GLN CB C 13 32.026 0.043 . 1 . . . . A 59 GLN CB . 30753 1 250 . 1 . 1 59 59 GLN N N 15 117.208 0.065 . 1 . . . . A 59 GLN N . 30753 1 251 . 1 . 1 60 60 TYR H H 1 7.968 0.005 . 1 . . . . A 60 TYR H . 30753 1 252 . 1 . 1 60 60 TYR C C 13 173.651 0.043 . 1 . . . . A 60 TYR C . 30753 1 253 . 1 . 1 60 60 TYR CA C 13 57.198 0.043 . 1 . . . . A 60 TYR CA . 30753 1 254 . 1 . 1 60 60 TYR CB C 13 42.847 0.043 . 1 . . . . A 60 TYR CB . 30753 1 255 . 1 . 1 60 60 TYR N N 15 120.079 0.065 . 1 . . . . A 60 TYR N . 30753 1 256 . 1 . 1 61 61 LYS C C 13 175.834 0.043 . 1 . . . . A 61 LYS C . 30753 1 257 . 1 . 1 62 62 VAL H H 1 8.076 0.005 . 1 . . . . A 62 VAL H . 30753 1 258 . 1 . 1 62 62 VAL C C 13 175.785 0.043 . 1 . . . . A 62 VAL C . 30753 1 259 . 1 . 1 62 62 VAL CA C 13 63.837 0.043 . 1 . . . . A 62 VAL CA . 30753 1 260 . 1 . 1 62 62 VAL CB C 13 31.831 0.043 . 1 . . . . A 62 VAL CB . 30753 1 261 . 1 . 1 62 62 VAL N N 15 124.502 0.065 . 1 . . . . A 62 VAL N . 30753 1 262 . 1 . 1 63 63 THR H H 1 8.146 0.005 . 1 . . . . A 63 THR H . 30753 1 263 . 1 . 1 63 63 THR C C 13 172.555 0.043 . 1 . . . . A 63 THR C . 30753 1 264 . 1 . 1 63 63 THR CA C 13 58.701 0.043 . 1 . . . . A 63 THR CA . 30753 1 265 . 1 . 1 63 63 THR CB C 13 68.774 0.043 . 1 . . . . A 63 THR CB . 30753 1 266 . 1 . 1 63 63 THR N N 15 111.871 0.065 . 1 . . . . A 63 THR N . 30753 1 267 . 1 . 1 64 64 PRO C C 13 176.728 0.043 . 1 . . . . A 64 PRO C . 30753 1 268 . 1 . 1 64 64 PRO CA C 13 65.251 0.043 . 1 . . . . A 64 PRO CA . 30753 1 269 . 1 . 1 64 64 PRO CB C 13 31.068 0.043 . 1 . . . . A 64 PRO CB . 30753 1 270 . 1 . 1 65 65 ASP H H 1 7.454 0.005 . 1 . . . . A 65 ASP H . 30753 1 271 . 1 . 1 65 65 ASP C C 13 174.267 0.043 . 1 . . . . A 65 ASP C . 30753 1 272 . 1 . 1 65 65 ASP CA C 13 53.683 0.043 . 1 . . . . A 65 ASP CA . 30753 1 273 . 1 . 1 65 65 ASP CB C 13 43.358 0.043 . 1 . . . . A 65 ASP CB . 30753 1 274 . 1 . 1 65 65 ASP N N 15 111.657 0.065 . 1 . . . . A 65 ASP N . 30753 1 275 . 1 . 1 66 66 LEU H H 1 7.531 0.005 . 1 . . . . A 66 LEU H . 30753 1 276 . 1 . 1 66 66 LEU C C 13 174.372 0.043 . 1 . . . . A 66 LEU C . 30753 1 277 . 1 . 1 66 66 LEU CA C 13 54.693 0.043 . 1 . . . . A 66 LEU CA . 30753 1 278 . 1 . 1 66 66 LEU CB C 13 44.426 0.043 . 1 . . . . A 66 LEU CB . 30753 1 279 . 1 . 1 66 66 LEU N N 15 123.726 0.065 . 1 . . . . A 66 LEU N . 30753 1 280 . 1 . 1 67 67 GLU H H 1 8.965 0.005 . 1 . . . . A 67 GLU H . 30753 1 281 . 1 . 1 67 67 GLU C C 13 173.906 0.043 . 1 . . . . A 67 GLU C . 30753 1 282 . 1 . 1 67 67 GLU CA C 13 52.052 0.043 . 1 . . . . A 67 GLU CA . 30753 1 283 . 1 . 1 67 67 GLU CB C 13 33.335 0.043 . 1 . . . . A 67 GLU CB . 30753 1 284 . 1 . 1 67 67 GLU N N 15 126.894 0.065 . 1 . . . . A 67 GLU N . 30753 1 285 . 1 . 1 68 68 PRO C C 13 173.916 0.043 . 1 . . . . A 68 PRO C . 30753 1 286 . 1 . 1 68 68 PRO CA C 13 61.704 0.043 . 1 . . . . A 68 PRO CA . 30753 1 287 . 1 . 1 68 68 PRO CB C 13 31.922 0.043 . 1 . . . . A 68 PRO CB . 30753 1 288 . 1 . 1 69 69 TYR H H 1 8.522 0.005 . 1 . . . . A 69 TYR H . 30753 1 289 . 1 . 1 69 69 TYR C C 13 172.483 0.043 . 1 . . . . A 69 TYR C . 30753 1 290 . 1 . 1 69 69 TYR CA C 13 56.683 0.043 . 1 . . . . A 69 TYR CA . 30753 1 291 . 1 . 1 69 69 TYR CB C 13 41.072 0.043 . 1 . . . . A 69 TYR CB . 30753 1 292 . 1 . 1 69 69 TYR N N 15 115.759 0.065 . 1 . . . . A 69 TYR N . 30753 1 293 . 1 . 1 70 70 ALA H H 1 8.797 0.005 . 1 . . . . A 70 ALA H . 30753 1 294 . 1 . 1 70 70 ALA C C 13 174.890 0.043 . 1 . . . . A 70 ALA C . 30753 1 295 . 1 . 1 70 70 ALA CA C 13 50.950 0.043 . 1 . . . . A 70 ALA CA . 30753 1 296 . 1 . 1 70 70 ALA CB C 13 21.767 0.043 . 1 . . . . A 70 ALA CB . 30753 1 297 . 1 . 1 70 70 ALA N N 15 119.792 0.065 . 1 . . . . A 70 ALA N . 30753 1 298 . 1 . 1 71 71 TRP H H 1 9.163 0.005 . 1 . . . . A 71 TRP H . 30753 1 299 . 1 . 1 71 71 TRP C C 13 171.752 0.043 . 1 . . . . A 71 TRP C . 30753 1 300 . 1 . 1 71 71 TRP CA C 13 54.831 0.043 . 1 . . . . A 71 TRP CA . 30753 1 301 . 1 . 1 71 71 TRP CB C 13 31.971 0.043 . 1 . . . . A 71 TRP CB . 30753 1 302 . 1 . 1 71 71 TRP N N 15 118.527 0.065 . 1 . . . . A 71 TRP N . 30753 1 303 . 1 . 1 72 72 ALA H H 1 9.114 0.005 . 1 . . . . A 72 ALA H . 30753 1 304 . 1 . 1 72 72 ALA C C 13 176.227 0.043 . 1 . . . . A 72 ALA C . 30753 1 305 . 1 . 1 72 72 ALA CA C 13 50.517 0.043 . 1 . . . . A 72 ALA CA . 30753 1 306 . 1 . 1 72 72 ALA CB C 13 22.323 0.043 . 1 . . . . A 72 ALA CB . 30753 1 307 . 1 . 1 72 72 ALA N N 15 119.173 0.065 . 1 . . . . A 72 ALA N . 30753 1 308 . 1 . 1 73 73 GLY H H 1 8.747 0.005 . 1 . . . . A 73 GLY H . 30753 1 309 . 1 . 1 73 73 GLY C C 13 171.046 0.043 . 1 . . . . A 73 GLY C . 30753 1 310 . 1 . 1 73 73 GLY CA C 13 46.604 0.043 . 1 . . . . A 73 GLY CA . 30753 1 311 . 1 . 1 73 73 GLY N N 15 107.848 0.065 . 1 . . . . A 73 GLY N . 30753 1 312 . 1 . 1 74 74 ALA H H 1 9.034 0.005 . 1 . . . . A 74 ALA H . 30753 1 313 . 1 . 1 74 74 ALA C C 13 175.125 0.043 . 1 . . . . A 74 ALA C . 30753 1 314 . 1 . 1 74 74 ALA CA C 13 50.442 0.043 . 1 . . . . A 74 ALA CA . 30753 1 315 . 1 . 1 74 74 ALA CB C 13 22.584 0.043 . 1 . . . . A 74 ALA CB . 30753 1 316 . 1 . 1 74 74 ALA N N 15 125.489 0.065 . 1 . . . . A 74 ALA N . 30753 1 317 . 1 . 1 75 75 THR H H 1 8.815 0.005 . 1 . . . . A 75 THR H . 30753 1 318 . 1 . 1 75 75 THR C C 13 172.707 0.043 . 1 . . . . A 75 THR C . 30753 1 319 . 1 . 1 75 75 THR CA C 13 59.358 0.043 . 1 . . . . A 75 THR CA . 30753 1 320 . 1 . 1 75 75 THR CB C 13 70.961 0.043 . 1 . . . . A 75 THR CB . 30753 1 321 . 1 . 1 75 75 THR N N 15 111.544 0.065 . 1 . . . . A 75 THR N . 30753 1 322 . 1 . 1 76 76 TYR H H 1 9.221 0.005 . 1 . . . . A 76 TYR H . 30753 1 323 . 1 . 1 76 76 TYR C C 13 174.974 0.043 . 1 . . . . A 76 TYR C . 30753 1 324 . 1 . 1 76 76 TYR CA C 13 55.928 0.043 . 1 . . . . A 76 TYR CA . 30753 1 325 . 1 . 1 76 76 TYR CB C 13 40.941 0.043 . 1 . . . . A 76 TYR CB . 30753 1 326 . 1 . 1 76 76 TYR N N 15 126.583 0.065 . 1 . . . . A 76 TYR N . 30753 1 327 . 1 . 1 77 77 ASN H H 1 8.191 0.005 . 1 . . . . A 77 ASN H . 30753 1 328 . 1 . 1 77 77 ASN C C 13 176.684 0.043 . 1 . . . . A 77 ASN C . 30753 1 329 . 1 . 1 77 77 ASN CA C 13 51.749 0.043 . 1 . . . . A 77 ASN CA . 30753 1 330 . 1 . 1 77 77 ASN CB C 13 40.814 0.043 . 1 . . . . A 77 ASN CB . 30753 1 331 . 1 . 1 77 77 ASN N N 15 125.388 0.065 . 1 . . . . A 77 ASN N . 30753 1 332 . 1 . 1 78 78 THR H H 1 8.082 0.005 . 1 . . . . A 78 THR H . 30753 1 333 . 1 . 1 78 78 THR C C 13 174.159 0.043 . 1 . . . . A 78 THR C . 30753 1 334 . 1 . 1 78 78 THR CA C 13 64.456 0.043 . 1 . . . . A 78 THR CA . 30753 1 335 . 1 . 1 78 78 THR CB C 13 68.242 0.043 . 1 . . . . A 78 THR CB . 30753 1 336 . 1 . 1 78 78 THR N N 15 111.384 0.065 . 1 . . . . A 78 THR N . 30753 1 337 . 1 . 1 79 79 ASP H H 1 7.531 0.005 . 1 . . . . A 79 ASP H . 30753 1 338 . 1 . 1 79 79 ASP C C 13 175.924 0.043 . 1 . . . . A 79 ASP C . 30753 1 339 . 1 . 1 79 79 ASP CA C 13 53.597 0.043 . 1 . . . . A 79 ASP CA . 30753 1 340 . 1 . 1 79 79 ASP CB C 13 39.356 0.043 . 1 . . . . A 79 ASP CB . 30753 1 341 . 1 . 1 79 79 ASP N N 15 120.149 0.065 . 1 . . . . A 79 ASP N . 30753 1 342 . 1 . 1 80 80 ASN H H 1 8.273 0.005 . 1 . . . . A 80 ASN H . 30753 1 343 . 1 . 1 80 80 ASN C C 13 173.828 0.043 . 1 . . . . A 80 ASN C . 30753 1 344 . 1 . 1 80 80 ASN CA C 13 54.087 0.043 . 1 . . . . A 80 ASN CA . 30753 1 345 . 1 . 1 80 80 ASN CB C 13 36.766 0.043 . 1 . . . . A 80 ASN CB . 30753 1 346 . 1 . 1 80 80 ASN N N 15 114.138 0.065 . 1 . . . . A 80 ASN N . 30753 1 347 . 1 . 1 81 81 THR H H 1 7.257 0.005 . 1 . . . . A 81 THR H . 30753 1 348 . 1 . 1 81 81 THR C C 13 172.556 0.043 . 1 . . . . A 81 THR C . 30753 1 349 . 1 . 1 81 81 THR CA C 13 60.880 0.043 . 1 . . . . A 81 THR CA . 30753 1 350 . 1 . 1 81 81 THR CB C 13 70.696 0.043 . 1 . . . . A 81 THR CB . 30753 1 351 . 1 . 1 81 81 THR N N 15 110.898 0.065 . 1 . . . . A 81 THR N . 30753 1 352 . 1 . 1 82 82 LEU H H 1 8.347 0.005 . 1 . . . . A 82 LEU H . 30753 1 353 . 1 . 1 82 82 LEU C C 13 175.858 0.043 . 1 . . . . A 82 LEU C . 30753 1 354 . 1 . 1 82 82 LEU CA C 13 53.641 0.043 . 1 . . . . A 82 LEU CA . 30753 1 355 . 1 . 1 82 82 LEU CB C 13 43.989 0.043 . 1 . . . . A 82 LEU CB . 30753 1 356 . 1 . 1 82 82 LEU N N 15 126.519 0.065 . 1 . . . . A 82 LEU N . 30753 1 357 . 1 . 1 83 83 VAL H H 1 8.793 0.005 . 1 . . . . A 83 VAL H . 30753 1 358 . 1 . 1 83 83 VAL C C 13 173.275 0.043 . 1 . . . . A 83 VAL C . 30753 1 359 . 1 . 1 83 83 VAL CA C 13 57.805 0.043 . 1 . . . . A 83 VAL CA . 30753 1 360 . 1 . 1 83 83 VAL CB C 13 34.005 0.043 . 1 . . . . A 83 VAL CB . 30753 1 361 . 1 . 1 83 83 VAL N N 15 121.678 0.065 . 1 . . . . A 83 VAL N . 30753 1 362 . 1 . 1 84 84 PRO C C 13 173.876 0.043 . 1 . . . . A 84 PRO C . 30753 1 363 . 1 . 1 84 84 PRO CA C 13 62.953 0.043 . 1 . . . . A 84 PRO CA . 30753 1 364 . 1 . 1 84 84 PRO CB C 13 32.381 0.043 . 1 . . . . A 84 PRO CB . 30753 1 365 . 1 . 1 85 85 ALA H H 1 8.363 0.005 . 1 . . . . A 85 ALA H . 30753 1 366 . 1 . 1 85 85 ALA C C 13 173.352 0.043 . 1 . . . . A 85 ALA C . 30753 1 367 . 1 . 1 85 85 ALA CA C 13 50.502 0.043 . 1 . . . . A 85 ALA CA . 30753 1 368 . 1 . 1 85 85 ALA CB C 13 23.540 0.043 . 1 . . . . A 85 ALA CB . 30753 1 369 . 1 . 1 85 85 ALA N N 15 124.904 0.065 . 1 . . . . A 85 ALA N . 30753 1 370 . 1 . 1 86 86 ALA H H 1 8.092 0.005 . 1 . . . . A 86 ALA H . 30753 1 371 . 1 . 1 86 86 ALA C C 13 174.391 0.043 . 1 . . . . A 86 ALA C . 30753 1 372 . 1 . 1 86 86 ALA CA C 13 50.543 0.043 . 1 . . . . A 86 ALA CA . 30753 1 373 . 1 . 1 86 86 ALA CB C 13 21.796 0.043 . 1 . . . . A 86 ALA CB . 30753 1 374 . 1 . 1 86 86 ALA N N 15 119.479 0.065 . 1 . . . . A 86 ALA N . 30753 1 375 . 1 . 1 87 87 GLY H H 1 7.033 0.005 . 1 . . . . A 87 GLY H . 30753 1 376 . 1 . 1 87 87 GLY C C 13 170.518 0.043 . 1 . . . . A 87 GLY C . 30753 1 377 . 1 . 1 87 87 GLY CA C 13 45.346 0.043 . 1 . . . . A 87 GLY CA . 30753 1 378 . 1 . 1 87 87 GLY N N 15 104.119 0.065 . 1 . . . . A 87 GLY N . 30753 1 379 . 1 . 1 88 88 ALA H H 1 8.943 0.005 . 1 . . . . A 88 ALA H . 30753 1 380 . 1 . 1 88 88 ALA C C 13 174.753 0.043 . 1 . . . . A 88 ALA C . 30753 1 381 . 1 . 1 88 88 ALA CA C 13 50.465 0.043 . 1 . . . . A 88 ALA CA . 30753 1 382 . 1 . 1 88 88 ALA CB C 13 21.633 0.043 . 1 . . . . A 88 ALA CB . 30753 1 383 . 1 . 1 88 88 ALA N N 15 120.491 0.065 . 1 . . . . A 88 ALA N . 30753 1 384 . 1 . 1 89 89 GLY H H 1 7.988 0.005 . 1 . . . . A 89 GLY H . 30753 1 385 . 1 . 1 89 89 GLY C C 13 171.119 0.043 . 1 . . . . A 89 GLY C . 30753 1 386 . 1 . 1 89 89 GLY CA C 13 45.656 0.043 . 1 . . . . A 89 GLY CA . 30753 1 387 . 1 . 1 89 89 GLY N N 15 107.510 0.065 . 1 . . . . A 89 GLY N . 30753 1 388 . 1 . 1 90 90 PHE H H 1 8.610 0.005 . 1 . . . . A 90 PHE H . 30753 1 389 . 1 . 1 90 90 PHE C C 13 173.265 0.043 . 1 . . . . A 90 PHE C . 30753 1 390 . 1 . 1 90 90 PHE CA C 13 56.185 0.043 . 1 . . . . A 90 PHE CA . 30753 1 391 . 1 . 1 90 90 PHE CB C 13 41.989 0.043 . 1 . . . . A 90 PHE CB . 30753 1 392 . 1 . 1 90 90 PHE N N 15 113.212 0.065 . 1 . . . . A 90 PHE N . 30753 1 393 . 1 . 1 91 91 ARG H H 1 8.136 0.005 . 1 . . . . A 91 ARG H . 30753 1 394 . 1 . 1 91 91 ARG C C 13 176.061 0.043 . 1 . . . . A 91 ARG C . 30753 1 395 . 1 . 1 91 91 ARG CA C 13 53.035 0.043 . 1 . . . . A 91 ARG CA . 30753 1 396 . 1 . 1 91 91 ARG CB C 13 31.910 0.043 . 1 . . . . A 91 ARG CB . 30753 1 397 . 1 . 1 91 91 ARG N N 15 116.992 0.065 . 1 . . . . A 91 ARG N . 30753 1 398 . 1 . 1 92 92 TYR H H 1 9.738 0.005 . 1 . . . . A 92 TYR H . 30753 1 399 . 1 . 1 92 92 TYR C C 13 174.644 0.043 . 1 . . . . A 92 TYR C . 30753 1 400 . 1 . 1 92 92 TYR CA C 13 55.399 0.043 . 1 . . . . A 92 TYR CA . 30753 1 401 . 1 . 1 92 92 TYR CB C 13 41.958 0.043 . 1 . . . . A 92 TYR CB . 30753 1 402 . 1 . 1 92 92 TYR N N 15 126.230 0.065 . 1 . . . . A 92 TYR N . 30753 1 403 . 1 . 1 93 93 LYS H H 1 8.477 0.005 . 1 . . . . A 93 LYS H . 30753 1 404 . 1 . 1 93 93 LYS C C 13 173.887 0.043 . 1 . . . . A 93 LYS C . 30753 1 405 . 1 . 1 93 93 LYS CA C 13 58.349 0.043 . 1 . . . . A 93 LYS CA . 30753 1 406 . 1 . 1 93 93 LYS CB C 13 31.711 0.043 . 1 . . . . A 93 LYS CB . 30753 1 407 . 1 . 1 93 93 LYS N N 15 131.422 0.065 . 1 . . . . A 93 LYS N . 30753 1 408 . 1 . 1 94 94 VAL H H 1 8.182 0.005 . 1 . . . . A 94 VAL H . 30753 1 409 . 1 . 1 94 94 VAL C C 13 174.668 0.043 . 1 . . . . A 94 VAL C . 30753 1 410 . 1 . 1 94 94 VAL CA C 13 61.965 0.043 . 1 . . . . A 94 VAL CA . 30753 1 411 . 1 . 1 94 94 VAL CB C 13 32.311 0.043 . 1 . . . . A 94 VAL CB . 30753 1 412 . 1 . 1 94 94 VAL N N 15 122.093 0.065 . 1 . . . . A 94 VAL N . 30753 1 413 . 1 . 1 95 95 SER H H 1 8.607 0.005 . 1 . . . . A 95 SER H . 30753 1 414 . 1 . 1 95 95 SER C C 13 171.416 0.043 . 1 . . . . A 95 SER C . 30753 1 415 . 1 . 1 95 95 SER CA C 13 56.347 0.043 . 1 . . . . A 95 SER CA . 30753 1 416 . 1 . 1 95 95 SER CB C 13 64.105 0.043 . 1 . . . . A 95 SER CB . 30753 1 417 . 1 . 1 95 95 SER N N 15 119.503 0.065 . 1 . . . . A 95 SER N . 30753 1 418 . 1 . 1 96 96 PRO C C 13 177.184 0.043 . 1 . . . . A 96 PRO C . 30753 1 419 . 1 . 1 96 96 PRO CA C 13 65.470 0.043 . 1 . . . . A 96 PRO CA . 30753 1 420 . 1 . 1 96 96 PRO CB C 13 31.016 0.043 . 1 . . . . A 96 PRO CB . 30753 1 421 . 1 . 1 97 97 GLU H H 1 7.528 0.005 . 1 . . . . A 97 GLU H . 30753 1 422 . 1 . 1 97 97 GLU C C 13 175.724 0.043 . 1 . . . . A 97 GLU C . 30753 1 423 . 1 . 1 97 97 GLU CA C 13 57.374 0.043 . 1 . . . . A 97 GLU CA . 30753 1 424 . 1 . 1 97 97 GLU CB C 13 30.724 0.043 . 1 . . . . A 97 GLU CB . 30753 1 425 . 1 . 1 97 97 GLU N N 15 112.069 0.065 . 1 . . . . A 97 GLU N . 30753 1 426 . 1 . 1 98 98 VAL H H 1 7.473 0.005 . 1 . . . . A 98 VAL H . 30753 1 427 . 1 . 1 98 98 VAL C C 13 174.873 0.043 . 1 . . . . A 98 VAL C . 30753 1 428 . 1 . 1 98 98 VAL CA C 13 61.201 0.043 . 1 . . . . A 98 VAL CA . 30753 1 429 . 1 . 1 98 98 VAL CB C 13 33.279 0.043 . 1 . . . . A 98 VAL CB . 30753 1 430 . 1 . 1 98 98 VAL N N 15 120.705 0.065 . 1 . . . . A 98 VAL N . 30753 1 431 . 1 . 1 99 99 LYS H H 1 8.618 0.005 . 1 . . . . A 99 LYS H . 30753 1 432 . 1 . 1 99 99 LYS C C 13 175.330 0.043 . 1 . . . . A 99 LYS C . 30753 1 433 . 1 . 1 99 99 LYS CA C 13 53.839 0.043 . 1 . . . . A 99 LYS CA . 30753 1 434 . 1 . 1 99 99 LYS CB C 13 34.757 0.043 . 1 . . . . A 99 LYS CB . 30753 1 435 . 1 . 1 99 99 LYS N N 15 124.916 0.065 . 1 . . . . A 99 LYS N . 30753 1 436 . 1 . 1 100 100 LEU H H 1 9.256 0.005 . 1 . . . . A 100 LEU H . 30753 1 437 . 1 . 1 100 100 LEU C C 13 175.840 0.043 . 1 . . . . A 100 LEU C . 30753 1 438 . 1 . 1 100 100 LEU CA C 13 53.954 0.043 . 1 . . . . A 100 LEU CA . 30753 1 439 . 1 . 1 100 100 LEU CB C 13 43.401 0.043 . 1 . . . . A 100 LEU CB . 30753 1 440 . 1 . 1 100 100 LEU N N 15 123.698 0.065 . 1 . . . . A 100 LEU N . 30753 1 441 . 1 . 1 101 101 VAL H H 1 8.566 0.005 . 1 . . . . A 101 VAL H . 30753 1 442 . 1 . 1 101 101 VAL C C 13 174.329 0.043 . 1 . . . . A 101 VAL C . 30753 1 443 . 1 . 1 101 101 VAL CA C 13 60.018 0.043 . 1 . . . . A 101 VAL CA . 30753 1 444 . 1 . 1 101 101 VAL CB C 13 34.100 0.043 . 1 . . . . A 101 VAL CB . 30753 1 445 . 1 . 1 101 101 VAL N N 15 123.640 0.065 . 1 . . . . A 101 VAL N . 30753 1 446 . 1 . 1 102 102 VAL H H 1 8.010 0.005 . 1 . . . . A 102 VAL H . 30753 1 447 . 1 . 1 102 102 VAL C C 13 173.431 0.043 . 1 . . . . A 102 VAL C . 30753 1 448 . 1 . 1 102 102 VAL CA C 13 60.414 0.043 . 1 . . . . A 102 VAL CA . 30753 1 449 . 1 . 1 102 102 VAL CB C 13 33.838 0.043 . 1 . . . . A 102 VAL CB . 30753 1 450 . 1 . 1 102 102 VAL N N 15 124.670 0.065 . 1 . . . . A 102 VAL N . 30753 1 451 . 1 . 1 103 103 GLU H H 1 8.864 0.005 . 1 . . . . A 103 GLU H . 30753 1 452 . 1 . 1 103 103 GLU C C 13 173.231 0.043 . 1 . . . . A 103 GLU C . 30753 1 453 . 1 . 1 103 103 GLU CA C 13 55.428 0.043 . 1 . . . . A 103 GLU CA . 30753 1 454 . 1 . 1 103 103 GLU CB C 13 34.219 0.043 . 1 . . . . A 103 GLU CB . 30753 1 455 . 1 . 1 103 103 GLU N N 15 125.206 0.065 . 1 . . . . A 103 GLU N . 30753 1 456 . 1 . 1 104 104 TYR H H 1 9.232 0.005 . 1 . . . . A 104 TYR H . 30753 1 457 . 1 . 1 104 104 TYR C C 13 173.417 0.043 . 1 . . . . A 104 TYR C . 30753 1 458 . 1 . 1 104 104 TYR CA C 13 55.206 0.043 . 1 . . . . A 104 TYR CA . 30753 1 459 . 1 . 1 104 104 TYR CB C 13 41.511 0.043 . 1 . . . . A 104 TYR CB . 30753 1 460 . 1 . 1 104 104 TYR N N 15 129.270 0.065 . 1 . . . . A 104 TYR N . 30753 1 461 . 1 . 1 105 105 GLY H H 1 7.589 0.005 . 1 . . . . A 105 GLY H . 30753 1 462 . 1 . 1 105 105 GLY C C 13 170.474 0.043 . 1 . . . . A 105 GLY C . 30753 1 463 . 1 . 1 105 105 GLY CA C 13 44.480 0.043 . 1 . . . . A 105 GLY CA . 30753 1 464 . 1 . 1 105 105 GLY N N 15 113.737 0.065 . 1 . . . . A 105 GLY N . 30753 1 465 . 1 . 1 106 106 TRP H H 1 8.301 0.005 . 1 . . . . A 106 TRP H . 30753 1 466 . 1 . 1 106 106 TRP C C 13 174.880 0.043 . 1 . . . . A 106 TRP C . 30753 1 467 . 1 . 1 106 106 TRP CA C 13 56.066 0.043 . 1 . . . . A 106 TRP CA . 30753 1 468 . 1 . 1 106 106 TRP CB C 13 32.118 0.043 . 1 . . . . A 106 TRP CB . 30753 1 469 . 1 . 1 106 106 TRP N N 15 118.786 0.065 . 1 . . . . A 106 TRP N . 30753 1 470 . 1 . 1 107 107 ASN H H 1 7.921 0.005 . 1 . . . . A 107 ASN H . 30753 1 471 . 1 . 1 107 107 ASN C C 13 174.944 0.043 . 1 . . . . A 107 ASN C . 30753 1 472 . 1 . 1 107 107 ASN CA C 13 51.972 0.043 . 1 . . . . A 107 ASN CA . 30753 1 473 . 1 . 1 107 107 ASN CB C 13 40.816 0.043 . 1 . . . . A 107 ASN CB . 30753 1 474 . 1 . 1 107 107 ASN N N 15 118.958 0.065 . 1 . . . . A 107 ASN N . 30753 1 475 . 1 . 1 108 108 ASN H H 1 7.765 0.005 . 1 . . . . A 108 ASN H . 30753 1 476 . 1 . 1 108 108 ASN C C 13 175.232 0.043 . 1 . . . . A 108 ASN C . 30753 1 477 . 1 . 1 108 108 ASN CA C 13 53.720 0.043 . 1 . . . . A 108 ASN CA . 30753 1 478 . 1 . 1 108 108 ASN CB C 13 38.579 0.043 . 1 . . . . A 108 ASN CB . 30753 1 479 . 1 . 1 108 108 ASN N N 15 115.499 0.065 . 1 . . . . A 108 ASN N . 30753 1 480 . 1 . 1 109 109 SER H H 1 8.165 0.005 . 1 . . . . A 109 SER H . 30753 1 481 . 1 . 1 109 109 SER C C 13 174.573 0.043 . 1 . . . . A 109 SER C . 30753 1 482 . 1 . 1 109 109 SER CA C 13 59.229 0.043 . 1 . . . . A 109 SER CA . 30753 1 483 . 1 . 1 109 109 SER CB C 13 62.789 0.043 . 1 . . . . A 109 SER CB . 30753 1 484 . 1 . 1 109 109 SER N N 15 114.681 0.065 . 1 . . . . A 109 SER N . 30753 1 485 . 1 . 1 110 110 SER H H 1 8.135 0.005 . 1 . . . . A 110 SER H . 30753 1 486 . 1 . 1 110 110 SER CA C 13 59.314 0.043 . 1 . . . . A 110 SER CA . 30753 1 487 . 1 . 1 110 110 SER CB C 13 62.775 0.043 . 1 . . . . A 110 SER CB . 30753 1 488 . 1 . 1 110 110 SER N N 15 114.263 0.065 . 1 . . . . A 110 SER N . 30753 1 489 . 1 . 1 111 111 LEU C C 13 175.277 0.043 . 1 . . . . A 111 LEU C . 30753 1 490 . 1 . 1 111 111 LEU CB C 13 42.732 0.043 . 1 . . . . A 111 LEU CB . 30753 1 491 . 1 . 1 112 112 GLN H H 1 7.933 0.005 . 1 . . . . A 112 GLN H . 30753 1 492 . 1 . 1 112 112 GLN C C 13 174.364 0.043 . 1 . . . . A 112 GLN C . 30753 1 493 . 1 . 1 112 112 GLN CA C 13 54.380 0.043 . 1 . . . . A 112 GLN CA . 30753 1 494 . 1 . 1 112 112 GLN CB C 13 31.803 0.043 . 1 . . . . A 112 GLN CB . 30753 1 495 . 1 . 1 112 112 GLN N N 15 122.314 0.065 . 1 . . . . A 112 GLN N . 30753 1 496 . 1 . 1 113 113 PHE H H 1 8.167 0.005 . 1 . . . . A 113 PHE H . 30753 1 497 . 1 . 1 113 113 PHE C C 13 172.680 0.043 . 1 . . . . A 113 PHE C . 30753 1 498 . 1 . 1 113 113 PHE CA C 13 55.576 0.043 . 1 . . . . A 113 PHE CA . 30753 1 499 . 1 . 1 113 113 PHE CB C 13 40.969 0.043 . 1 . . . . A 113 PHE CB . 30753 1 500 . 1 . 1 113 113 PHE N N 15 117.222 0.065 . 1 . . . . A 113 PHE N . 30753 1 501 . 1 . 1 114 114 LEU H H 1 8.279 0.005 . 1 . . . . A 114 LEU H . 30753 1 502 . 1 . 1 114 114 LEU C C 13 175.285 0.043 . 1 . . . . A 114 LEU C . 30753 1 503 . 1 . 1 114 114 LEU CA C 13 53.458 0.043 . 1 . . . . A 114 LEU CA . 30753 1 504 . 1 . 1 114 114 LEU CB C 13 45.465 0.043 . 1 . . . . A 114 LEU CB . 30753 1 505 . 1 . 1 114 114 LEU N N 15 121.161 0.065 . 1 . . . . A 114 LEU N . 30753 1 506 . 1 . 1 115 115 GLN H H 1 9.286 0.005 . 1 . . . . A 115 GLN H . 30753 1 507 . 1 . 1 115 115 GLN C C 13 173.545 0.043 . 1 . . . . A 115 GLN C . 30753 1 508 . 1 . 1 115 115 GLN CA C 13 53.535 0.043 . 1 . . . . A 115 GLN CA . 30753 1 509 . 1 . 1 115 115 GLN CB C 13 33.714 0.043 . 1 . . . . A 115 GLN CB . 30753 1 510 . 1 . 1 115 115 GLN N N 15 122.330 0.065 . 1 . . . . A 115 GLN N . 30753 1 511 . 1 . 1 116 116 ALA H H 1 8.945 0.005 . 1 . . . . A 116 ALA H . 30753 1 512 . 1 . 1 116 116 ALA C C 13 175.912 0.043 . 1 . . . . A 116 ALA C . 30753 1 513 . 1 . 1 116 116 ALA CA C 13 49.840 0.043 . 1 . . . . A 116 ALA CA . 30753 1 514 . 1 . 1 116 116 ALA CB C 13 21.850 0.043 . 1 . . . . A 116 ALA CB . 30753 1 515 . 1 . 1 116 116 ALA N N 15 122.432 0.065 . 1 . . . . A 116 ALA N . 30753 1 516 . 1 . 1 117 117 GLY H H 1 9.031 0.005 . 1 . . . . A 117 GLY H . 30753 1 517 . 1 . 1 117 117 GLY C C 13 171.604 0.043 . 1 . . . . A 117 GLY C . 30753 1 518 . 1 . 1 117 117 GLY CA C 13 45.632 0.043 . 1 . . . . A 117 GLY CA . 30753 1 519 . 1 . 1 117 117 GLY N N 15 106.958 0.065 . 1 . . . . A 117 GLY N . 30753 1 520 . 1 . 1 118 118 LEU H H 1 8.522 0.005 . 1 . . . . A 118 LEU H . 30753 1 521 . 1 . 1 118 118 LEU C C 13 174.515 0.043 . 1 . . . . A 118 LEU C . 30753 1 522 . 1 . 1 118 118 LEU CA C 13 52.843 0.043 . 1 . . . . A 118 LEU CA . 30753 1 523 . 1 . 1 118 118 LEU CB C 13 46.593 0.043 . 1 . . . . A 118 LEU CB . 30753 1 524 . 1 . 1 118 118 LEU N N 15 120.110 0.065 . 1 . . . . A 118 LEU N . 30753 1 525 . 1 . 1 119 119 SER H H 1 9.185 0.005 . 1 . . . . A 119 SER H . 30753 1 526 . 1 . 1 119 119 SER C C 13 172.891 0.043 . 1 . . . . A 119 SER C . 30753 1 527 . 1 . 1 119 119 SER CA C 13 55.700 0.043 . 1 . . . . A 119 SER CA . 30753 1 528 . 1 . 1 119 119 SER CB C 13 66.367 0.043 . 1 . . . . A 119 SER CB . 30753 1 529 . 1 . 1 119 119 SER N N 15 115.110 0.065 . 1 . . . . A 119 SER N . 30753 1 530 . 1 . 1 120 120 TYR H H 1 9.704 0.005 . 1 . . . . A 120 TYR H . 30753 1 531 . 1 . 1 120 120 TYR C C 13 174.290 0.043 . 1 . . . . A 120 TYR C . 30753 1 532 . 1 . 1 120 120 TYR CA C 13 55.911 0.043 . 1 . . . . A 120 TYR CA . 30753 1 533 . 1 . 1 120 120 TYR CB C 13 42.945 0.043 . 1 . . . . A 120 TYR CB . 30753 1 534 . 1 . 1 120 120 TYR N N 15 128.231 0.065 . 1 . . . . A 120 TYR N . 30753 1 535 . 1 . 1 121 121 ARG H H 1 7.853 0.005 . 1 . . . . A 121 ARG H . 30753 1 536 . 1 . 1 121 121 ARG C C 13 174.331 0.043 . 1 . . . . A 121 ARG C . 30753 1 537 . 1 . 1 121 121 ARG CA C 13 56.395 0.043 . 1 . . . . A 121 ARG CA . 30753 1 538 . 1 . 1 121 121 ARG CB C 13 29.307 0.043 . 1 . . . . A 121 ARG CB . 30753 1 539 . 1 . 1 121 121 ARG N N 15 130.819 0.065 . 1 . . . . A 121 ARG N . 30753 1 540 . 1 . 1 122 122 ILE H H 1 8.788 0.005 . 1 . . . . A 122 ILE H . 30753 1 541 . 1 . 1 122 122 ILE C C 13 175.685 0.043 . 1 . . . . A 122 ILE C . 30753 1 542 . 1 . 1 122 122 ILE CA C 13 60.305 0.043 . 1 . . . . A 122 ILE CA . 30753 1 543 . 1 . 1 122 122 ILE CB C 13 38.230 0.043 . 1 . . . . A 122 ILE CB . 30753 1 544 . 1 . 1 122 122 ILE N N 15 124.291 0.065 . 1 . . . . A 122 ILE N . 30753 1 545 . 1 . 1 123 123 GLN H H 1 7.847 0.005 . 1 . . . . A 123 GLN H . 30753 1 546 . 1 . 1 123 123 GLN C C 13 172.673 0.043 . 1 . . . . A 123 GLN C . 30753 1 547 . 1 . 1 123 123 GLN CA C 13 53.213 0.043 . 1 . . . . A 123 GLN CA . 30753 1 548 . 1 . 1 123 123 GLN CB C 13 31.301 0.043 . 1 . . . . A 123 GLN CB . 30753 1 549 . 1 . 1 123 123 GLN N N 15 118.988 0.065 . 1 . . . . A 123 GLN N . 30753 1 stop_ save_