data_26821 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26821 _Entry.Title ; apoTrpR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-20 _Entry.Accession_date 2016-06-20 _Entry.Last_release_date 2016-07-20 _Entry.Original_release_date 2016-07-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Swapna Gurla S. . . . 26821 2 Gaetano Montelione G. . . . 26821 3 Harish Balasubramanian H. . . . 26821 4 Jannette Carey J. . . . 26821 5 Gregory Kornhaber G. . . . 26821 6 'NE Struct. Genomics Consortium' NESG . . . . 26821 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CABM, Rutgers University' . 26821 2 . 'Princeton University' . 26821 3 . 'Northeast Structural Genomics Consortium' . 26821 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26821 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 26821 '15N chemical shifts' 90 26821 '1H chemical shifts' 417 26821 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 . . 2017-06-09 2016-06-20 update BMRB 'update entry citation' 26821 1 . . 2016-07-20 2016-06-20 original author 'original release' 26821 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26821 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28120439 _Citation.Full_citation . _Citation.Title ; Multiple helical conformations of the helix-turn-helix region revealed by NOE-restrained MD simulations of tryptophan aporepressor, TrpR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 85 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1097-0134 _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 731 _Citation.Page_last 740 _Citation.Year 2017 _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 Balasubramanian Harish B. . . . 26821 1 2 G. Swapna G. V. . . 26821 1 3 Gregory Kornhaber G. J. . . 26821 1 4 Gaetano Montelione G. T. . . 26821 1 5 Jannette Carey J. . . . 26821 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'MD simulations' 26821 1 'Solution NMR' 26821 1 apoTrpR 26821 1 dynamics 26821 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26821 _Assembly.ID 1 _Assembly.Name apoTrpR _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'TrpR, sununit 1' 1 $apo_TrpR A . yes native no no . . . 26821 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_apo_TrpR _Entity.Sf_category entity _Entity.Sf_framecode apo_TrpR _Entity.Entry_ID 26821 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name apo_TrpR _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 ; MAQQSPYSAAMAEQRHQEWL RFVDLLKNAYQNDLHLPLLN LMLTPDEREALGTRVRIVEE LLRGEMSQRELKNELGAGIA TITRGSNSLKAAPVELRQWL EEVLLKSD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1 _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'E. coli trp aporepressor' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'trp aporepressor' 26821 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 26821 1 2 2 ALA . 26821 1 3 3 GLN . 26821 1 4 4 GLN . 26821 1 5 5 SER . 26821 1 6 6 PRO . 26821 1 7 7 TYR . 26821 1 8 8 SER . 26821 1 9 9 ALA . 26821 1 10 10 ALA . 26821 1 11 11 MET . 26821 1 12 12 ALA . 26821 1 13 13 GLU . 26821 1 14 14 GLN . 26821 1 15 15 ARG . 26821 1 16 16 HIS . 26821 1 17 17 GLN . 26821 1 18 18 GLU . 26821 1 19 19 TRP . 26821 1 20 20 LEU . 26821 1 21 21 ARG . 26821 1 22 22 PHE . 26821 1 23 23 VAL . 26821 1 24 24 ASP . 26821 1 25 25 LEU . 26821 1 26 26 LEU . 26821 1 27 27 LYS . 26821 1 28 28 ASN . 26821 1 29 29 ALA . 26821 1 30 30 TYR . 26821 1 31 31 GLN . 26821 1 32 32 ASN . 26821 1 33 33 ASP . 26821 1 34 34 LEU . 26821 1 35 35 HIS . 26821 1 36 36 LEU . 26821 1 37 37 PRO . 26821 1 38 38 LEU . 26821 1 39 39 LEU . 26821 1 40 40 ASN . 26821 1 41 41 LEU . 26821 1 42 42 MET . 26821 1 43 43 LEU . 26821 1 44 44 THR . 26821 1 45 45 PRO . 26821 1 46 46 ASP . 26821 1 47 47 GLU . 26821 1 48 48 ARG . 26821 1 49 49 GLU . 26821 1 50 50 ALA . 26821 1 51 51 LEU . 26821 1 52 52 GLY . 26821 1 53 53 THR . 26821 1 54 54 ARG . 26821 1 55 55 VAL . 26821 1 56 56 ARG . 26821 1 57 57 ILE . 26821 1 58 58 VAL . 26821 1 59 59 GLU . 26821 1 60 60 GLU . 26821 1 61 61 LEU . 26821 1 62 62 LEU . 26821 1 63 63 ARG . 26821 1 64 64 GLY . 26821 1 65 65 GLU . 26821 1 66 66 MET . 26821 1 67 67 SER . 26821 1 68 68 GLN . 26821 1 69 69 ARG . 26821 1 70 70 GLU . 26821 1 71 71 LEU . 26821 1 72 72 LYS . 26821 1 73 73 ASN . 26821 1 74 74 GLU . 26821 1 75 75 LEU . 26821 1 76 76 GLY . 26821 1 77 77 ALA . 26821 1 78 78 GLY . 26821 1 79 79 ILE . 26821 1 80 80 ALA . 26821 1 81 81 THR . 26821 1 82 82 ILE . 26821 1 83 83 THR . 26821 1 84 84 ARG . 26821 1 85 85 GLY . 26821 1 86 86 SER . 26821 1 87 87 ASN . 26821 1 88 88 SER . 26821 1 89 89 LEU . 26821 1 90 90 LYS . 26821 1 91 91 ALA . 26821 1 92 92 ALA . 26821 1 93 93 PRO . 26821 1 94 94 VAL . 26821 1 95 95 GLU . 26821 1 96 96 LEU . 26821 1 97 97 ARG . 26821 1 98 98 GLN . 26821 1 99 99 TRP . 26821 1 100 100 LEU . 26821 1 101 101 GLU . 26821 1 102 102 GLU . 26821 1 103 103 VAL . 26821 1 104 104 LEU . 26821 1 105 105 LEU . 26821 1 106 106 LYS . 26821 1 107 107 SER . 26821 1 108 108 ASP . 26821 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 26821 1 . ALA 2 2 26821 1 . GLN 3 3 26821 1 . GLN 4 4 26821 1 . SER 5 5 26821 1 . PRO 6 6 26821 1 . TYR 7 7 26821 1 . SER 8 8 26821 1 . ALA 9 9 26821 1 . ALA 10 10 26821 1 . MET 11 11 26821 1 . ALA 12 12 26821 1 . GLU 13 13 26821 1 . GLN 14 14 26821 1 . ARG 15 15 26821 1 . HIS 16 16 26821 1 . GLN 17 17 26821 1 . GLU 18 18 26821 1 . TRP 19 19 26821 1 . LEU 20 20 26821 1 . ARG 21 21 26821 1 . PHE 22 22 26821 1 . VAL 23 23 26821 1 . ASP 24 24 26821 1 . LEU 25 25 26821 1 . LEU 26 26 26821 1 . LYS 27 27 26821 1 . ASN 28 28 26821 1 . ALA 29 29 26821 1 . TYR 30 30 26821 1 . GLN 31 31 26821 1 . ASN 32 32 26821 1 . ASP 33 33 26821 1 . LEU 34 34 26821 1 . HIS 35 35 26821 1 . LEU 36 36 26821 1 . PRO 37 37 26821 1 . LEU 38 38 26821 1 . LEU 39 39 26821 1 . ASN 40 40 26821 1 . LEU 41 41 26821 1 . MET 42 42 26821 1 . LEU 43 43 26821 1 . THR 44 44 26821 1 . PRO 45 45 26821 1 . ASP 46 46 26821 1 . GLU 47 47 26821 1 . ARG 48 48 26821 1 . GLU 49 49 26821 1 . ALA 50 50 26821 1 . LEU 51 51 26821 1 . GLY 52 52 26821 1 . THR 53 53 26821 1 . ARG 54 54 26821 1 . VAL 55 55 26821 1 . ARG 56 56 26821 1 . ILE 57 57 26821 1 . VAL 58 58 26821 1 . GLU 59 59 26821 1 . GLU 60 60 26821 1 . LEU 61 61 26821 1 . LEU 62 62 26821 1 . ARG 63 63 26821 1 . GLY 64 64 26821 1 . GLU 65 65 26821 1 . MET 66 66 26821 1 . SER 67 67 26821 1 . GLN 68 68 26821 1 . ARG 69 69 26821 1 . GLU 70 70 26821 1 . LEU 71 71 26821 1 . LYS 72 72 26821 1 . ASN 73 73 26821 1 . GLU 74 74 26821 1 . LEU 75 75 26821 1 . GLY 76 76 26821 1 . ALA 77 77 26821 1 . GLY 78 78 26821 1 . ILE 79 79 26821 1 . ALA 80 80 26821 1 . THR 81 81 26821 1 . ILE 82 82 26821 1 . THR 83 83 26821 1 . ARG 84 84 26821 1 . GLY 85 85 26821 1 . SER 86 86 26821 1 . ASN 87 87 26821 1 . SER 88 88 26821 1 . LEU 89 89 26821 1 . LYS 90 90 26821 1 . ALA 91 91 26821 1 . ALA 92 92 26821 1 . PRO 93 93 26821 1 . VAL 94 94 26821 1 . GLU 95 95 26821 1 . LEU 96 96 26821 1 . ARG 97 97 26821 1 . GLN 98 98 26821 1 . TRP 99 99 26821 1 . LEU 100 100 26821 1 . GLU 101 101 26821 1 . GLU 102 102 26821 1 . VAL 103 103 26821 1 . LEU 104 104 26821 1 . LEU 105 105 26821 1 . LYS 106 106 26821 1 . SER 107 107 26821 1 . ASP 108 108 26821 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 26821 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $apo_TrpR . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . 26821 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 26821 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $apo_TrpR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET15 T7' . . . 26821 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26821 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM Tris-HCl buffer pH 5.7, 100 mM NaCl, 5 mM DTT and 0.02 % NaN3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'apo TrpR' '[U-100% 13C; U-100% 15N]' . . 1 $apo_TrpR . . 0.5 . . mM . . . . 26821 1 2 'Tris-HCl buffer' 'natural abundance' . . . . . . 10 . . mM . . . . 26821 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 26821 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 26821 1 5 NaN3 'natural abundance' . . . . . . 0.02 . . % . . . . 26821 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26821 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26821 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 26821 _Sample_condition_list.ID 1 _Sample_condition_list.Details '10 mM Tris-HCl buffer pH 5.7 and containing 100 mM NaCl, 5 mM DTT and 0.02 % NaN3.' 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 26821 1 pH 5.7 . pH 26821 1 pressure 1 . atm 26821 1 temperature 273 . K 26821 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 26821 _Software.ID 1 _Software.Name AutoAssign _Software.Version 2.1.1 _Software.Details 'Automated resonance assignments' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Zimmerman, Moseley, Kulikowski and Montelione' 'CABM, Rutgers University' . 26821 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26821 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26821 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.3 _Software.Details 'Data acquisition' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' 'Bruker Biospin' . 26821 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26821 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26821 _Software.ID 3 _Software.Name NMRPipe _Software.Version 2.1 _Software.Details 'data processing' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26821 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26821 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26821 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.0 _Software.Details display loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26821 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26821 4 'peak picking' 26821 4 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 26821 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with a 5mm cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 26821 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'Equipped with a 5mm cryoprobe' . . 26821 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 26821 _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' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 2 '2D 1H-13C HSQC' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 3 '3D HNCO' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 4 '3D HNCA' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 5 '3D CBCA(CO)NH' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 6 '3D HCCH-TOCSY' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 7 '3D 1H-13C NOESY aliphatic' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 8 '3D 1H-13C NOESY aromatic' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 9 '3D 1H-15N NOESY' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 10 '3D HN(CO)CA' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 11 '3D HBHA(CO)NH' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 12 '3D HNCACB' yes 1 $2D_1H-15N_HSQC . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26821 1 stop_ save_ save_2D_1H-15N_HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 2D_1H-15N_HSQC _NMR_spec_expt.Entry_ID 26821 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'TROSY version of the HSQC was used' loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID TrpR_40C-arom_NOESY 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_CBCAcoNH 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_CHHSQC 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_HBHAcoNH 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_HCCH_TOCSY 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_HNCA 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_HNCACB 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_HNCO 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_HNcoCA 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_NHHSQC_TROSY 'Time-domain (raw spectral data)' . . . . . . . . 26821 1 TrpR_40C_sim_NOESY 'Time-domain (raw spectral data)' . . . . . . . . 26821 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 26821 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 26821 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26821 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 26821 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 26821 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 26821 1 2 '2D 1H-13C HSQC' . . . 26821 1 3 '3D HNCO' . . . 26821 1 4 '3D HNCA' . . . 26821 1 5 '3D CBCA(CO)NH' . . . 26821 1 6 '3D HCCH-TOCSY' . . . 26821 1 7 '3D 1H-13C NOESY aliphatic' . . . 26821 1 8 '3D 1H-13C NOESY aromatic' . . . 26821 1 9 '3D 1H-15N NOESY' . . . 26821 1 10 '3D HN(CO)CA' . . . 26821 1 11 '3D HBHA(CO)NH' . . . 26821 1 12 '3D HNCACB' . . . 26821 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.918 0.020 . 1 . . . . 1 Met HA . 26821 1 2 . 1 1 1 1 MET HB2 H 1 2.224 0.020 . 1 . . . . 1 Met HB2 . 26821 1 3 . 1 1 1 1 MET HB3 H 1 2.224 0.020 . 1 . . . . 1 Met HB3 . 26821 1 4 . 1 1 1 1 MET CA C 13 55.823 0.200 . 1 . . . . 1 Met CA . 26821 1 5 . 1 1 1 1 MET CB C 13 32.896 0.200 . 1 . . . . 1 Met CB . 26821 1 6 . 1 1 2 2 ALA H H 1 8.500 0.020 . 1 . . . . 2 Ala H . 26821 1 7 . 1 1 2 2 ALA CA C 13 52.870 0.200 . 1 . . . . 2 Ala CA . 26821 1 8 . 1 1 2 2 ALA CB C 13 19.073 0.200 . 1 . . . . 2 Ala CB . 26821 1 9 . 1 1 2 2 ALA N N 15 125.692 0.200 . 1 . . . . 2 Ala N . 26821 1 10 . 1 1 3 3 GLN H H 1 8.398 0.020 . 1 . . . . 3 Gln H . 26821 1 11 . 1 1 3 3 GLN HA H 1 4.687 0.020 . 1 . . . . 3 Gln HA . 26821 1 12 . 1 1 3 3 GLN HB2 H 1 2.424 0.020 . 1 . . . . 3 Gln HB2 . 26821 1 13 . 1 1 3 3 GLN HB3 H 1 2.505 0.020 . 1 . . . . 3 Gln HB3 . 26821 1 14 . 1 1 3 3 GLN CA C 13 56.196 0.200 . 1 . . . . 3 Gln CA . 26821 1 15 . 1 1 3 3 GLN CB C 13 29.557 0.200 . 1 . . . . 3 Gln CB . 26821 1 16 . 1 1 3 3 GLN CG C 13 35.219 0.200 . 1 . . . . 3 Gln CG . 26821 1 17 . 1 1 3 3 GLN N N 15 119.325 0.200 . 1 . . . . 3 Gln N . 26821 1 18 . 1 1 4 4 GLN H H 1 8.498 0.020 . 1 . . . . 4 Gln H . 26821 1 19 . 1 1 4 4 GLN HA H 1 4.821 0.020 . 1 . . . . 4 Gln HA . 26821 1 20 . 1 1 4 4 GLN HB2 H 1 2.277 0.020 . 1 . . . . 4 Gln HB2 . 26821 1 21 . 1 1 4 4 GLN HB3 H 1 2.252 0.020 . 1 . . . . 4 Gln HB3 . 26821 1 22 . 1 1 4 4 GLN CA C 13 55.959 0.200 . 1 . . . . 4 Gln CA . 26821 1 23 . 1 1 4 4 GLN CB C 13 29.813 0.200 . 1 . . . . 4 Gln CB . 26821 1 24 . 1 1 4 4 GLN N N 15 121.581 0.200 . 1 . . . . 4 Gln N . 26821 1 25 . 1 1 5 5 SER H H 1 8.533 0.020 . 1 . . . . 5 Ser H . 26821 1 26 . 1 1 5 5 SER CA C 13 59.102 0.200 . 1 . . . . 5 Ser CA . 26821 1 27 . 1 1 5 5 SER CB C 13 64.091 0.200 . 1 . . . . 5 Ser CB . 26821 1 28 . 1 1 5 5 SER N N 15 118.226 0.200 . 1 . . . . 5 Ser N . 26821 1 29 . 1 1 6 6 PRO HA H 1 4.764 0.020 . 1 . . . . 6 Pro HA . 26821 1 30 . 1 1 6 6 PRO HB2 H 1 2.021 0.020 . 1 . . . . 6 Pro HB2 . 26821 1 31 . 1 1 6 6 PRO HB3 H 1 2.629 0.020 . 1 . . . . 6 Pro HB3 . 26821 1 32 . 1 1 6 6 PRO CA C 13 64.219 0.200 . 1 . . . . 6 Pro CA . 26821 1 33 . 1 1 6 6 PRO CB C 13 31.453 0.200 . 1 . . . . 6 Pro CB . 26821 1 34 . 1 1 6 6 PRO CG C 13 26.584 0.200 . 1 . . . . 6 Pro CG . 26821 1 35 . 1 1 6 6 PRO CD C 13 50.296 0.200 . 1 . . . . 6 Pro CD . 26821 1 36 . 1 1 7 7 TYR H H 1 8.158 0.020 . 1 . . . . 7 Tyr H . 26821 1 37 . 1 1 7 7 TYR HA H 1 4.935 0.020 . 1 . . . . 7 Tyr HA . 26821 1 38 . 1 1 7 7 TYR HB2 H 1 3.217 0.020 . 1 . . . . 7 Tyr HB2 . 26821 1 39 . 1 1 7 7 TYR HB3 H 1 3.545 0.020 . 1 . . . . 7 Tyr HB3 . 26821 1 40 . 1 1 7 7 TYR CA C 13 58.470 0.200 . 1 . . . . 7 Tyr CA . 26821 1 41 . 1 1 7 7 TYR CB C 13 38.706 0.200 . 1 . . . . 7 Tyr CB . 26821 1 42 . 1 1 7 7 TYR N N 15 119.366 0.200 . 1 . . . . 7 Tyr N . 26821 1 43 . 1 1 8 8 SER H H 1 8.106 0.020 . 1 . . . . 8 Ser H . 26821 1 44 . 1 1 8 8 SER HA H 1 4.719 0.020 . 1 . . . . 8 Ser HA . 26821 1 45 . 1 1 8 8 SER HB2 H 1 4.344 0.020 . 1 . . . . 8 Ser HB2 . 26821 1 46 . 1 1 8 8 SER HB3 H 1 4.424 0.020 . 1 . . . . 8 Ser HB3 . 26821 1 47 . 1 1 8 8 SER CA C 13 58.974 0.200 . 1 . . . . 8 Ser CA . 26821 1 48 . 1 1 8 8 SER CB C 13 64.247 0.200 . 1 . . . . 8 Ser CB . 26821 1 49 . 1 1 8 8 SER N N 15 117.313 0.200 . 1 . . . . 8 Ser N . 26821 1 50 . 1 1 9 9 ALA H H 1 8.614 0.020 . 1 . . . . 9 Ala H . 26821 1 51 . 1 1 9 9 ALA HA H 1 4.427 0.020 . 1 . . . . 9 Ala HA . 26821 1 52 . 1 1 9 9 ALA HB1 H 1 1.654 0.020 . 1 . . . . 9 Ala HB . 26821 1 53 . 1 1 9 9 ALA HB2 H 1 1.654 0.020 . 1 . . . . 9 Ala HB . 26821 1 54 . 1 1 9 9 ALA HB3 H 1 1.654 0.020 . 1 . . . . 9 Ala HB . 26821 1 55 . 1 1 9 9 ALA CA C 13 54.430 0.200 . 1 . . . . 9 Ala CA . 26821 1 56 . 1 1 9 9 ALA CB C 13 18.622 0.200 . 1 . . . . 9 Ala CB . 26821 1 57 . 1 1 9 9 ALA N N 15 126.567 0.200 . 1 . . . . 9 Ala N . 26821 1 58 . 1 1 10 10 ALA H H 1 8.314 0.020 . 1 . . . . 10 Ala H . 26821 1 59 . 1 1 10 10 ALA HA H 1 4.691 0.020 . 1 . . . . 10 Ala HA . 26821 1 60 . 1 1 10 10 ALA HB1 H 1 1.637 0.020 . 1 . . . . 10 Ala HB . 26821 1 61 . 1 1 10 10 ALA HB2 H 1 1.637 0.020 . 1 . . . . 10 Ala HB . 26821 1 62 . 1 1 10 10 ALA HB3 H 1 1.637 0.020 . 1 . . . . 10 Ala HB . 26821 1 63 . 1 1 10 10 ALA CA C 13 54.341 0.200 . 1 . . . . 10 Ala CA . 26821 1 64 . 1 1 10 10 ALA CB C 13 18.587 0.200 . 1 . . . . 10 Ala CB . 26821 1 65 . 1 1 10 10 ALA N N 15 121.689 0.200 . 1 . . . . 10 Ala N . 26821 1 66 . 1 1 11 11 MET H H 1 8.172 0.020 . 1 . . . . 11 Met H . 26821 1 67 . 1 1 11 11 MET HA H 1 4.693 0.020 . 1 . . . . 11 Met HA . 26821 1 68 . 1 1 11 11 MET HB2 H 1 2.672 0.020 . 1 . . . . 11 Met HB2 . 26821 1 69 . 1 1 11 11 MET HB3 H 1 2.268 0.020 . 1 . . . . 11 Met HB3 . 26821 1 70 . 1 1 11 11 MET CA C 13 57.194 0.200 . 1 . . . . 11 Met CA . 26821 1 71 . 1 1 11 11 MET CB C 13 32.174 0.200 . 1 . . . . 11 Met CB . 26821 1 72 . 1 1 11 11 MET N N 15 118.816 0.200 . 1 . . . . 11 Met N . 26821 1 73 . 1 1 12 12 ALA H H 1 8.311 0.020 . 1 . . . . 12 Ala H . 26821 1 74 . 1 1 12 12 ALA HA H 1 4.666 0.020 . 1 . . . . 12 Ala HA . 26821 1 75 . 1 1 12 12 ALA HB1 H 1 1.814 0.020 . 1 . . . . 12 Ala HB . 26821 1 76 . 1 1 12 12 ALA HB2 H 1 1.814 0.020 . 1 . . . . 12 Ala HB . 26821 1 77 . 1 1 12 12 ALA HB3 H 1 1.814 0.020 . 1 . . . . 12 Ala HB . 26821 1 78 . 1 1 12 12 ALA CA C 13 55.097 0.200 . 1 . . . . 12 Ala CA . 26821 1 79 . 1 1 12 12 ALA CB C 13 18.821 0.200 . 1 . . . . 12 Ala CB . 26821 1 80 . 1 1 12 12 ALA N N 15 123.129 0.200 . 1 . . . . 12 Ala N . 26821 1 81 . 1 1 13 13 GLU H H 1 8.432 0.020 . 1 . . . . 13 Glu H . 26821 1 82 . 1 1 13 13 GLU HA H 1 4.815 0.020 . 1 . . . . 13 Glu HA . 26821 1 83 . 1 1 13 13 GLU CA C 13 56.323 0.200 . 1 . . . . 13 Glu CA . 26821 1 84 . 1 1 13 13 GLU CB C 13 29.594 0.200 . 1 . . . . 13 Glu CB . 26821 1 85 . 1 1 13 13 GLU N N 15 119.535 0.200 . 1 . . . . 13 Glu N . 26821 1 86 . 1 1 17 17 GLN HA H 1 4.337 0.020 . 1 . . . . 17 Gln HA . 26821 1 87 . 1 1 17 17 GLN HB2 H 1 2.622 0.020 . 1 . . . . 17 Gln HB2 . 26821 1 88 . 1 1 17 17 GLN HB3 H 1 2.651 0.020 . 1 . . . . 17 Gln HB3 . 26821 1 89 . 1 1 17 17 GLN CA C 13 59.380 0.200 . 1 . . . . 17 Gln CA . 26821 1 90 . 1 1 17 17 GLN CB C 13 28.022 0.200 . 1 . . . . 17 Gln CB . 26821 1 91 . 1 1 18 18 GLU H H 1 8.587 0.020 . 1 . . . . 18 Glu H . 26821 1 92 . 1 1 18 18 GLU HA H 1 4.310 0.020 . 1 . . . . 18 Glu HA . 26821 1 93 . 1 1 18 18 GLU HB2 H 1 2.220 0.020 . 1 . . . . 18 Glu HB2 . 26821 1 94 . 1 1 18 18 GLU HB3 H 1 2.410 0.020 . 1 . . . . 18 Glu HB3 . 26821 1 95 . 1 1 18 18 GLU CA C 13 59.521 0.200 . 1 . . . . 18 Glu CA . 26821 1 96 . 1 1 18 18 GLU CB C 13 28.486 0.200 . 1 . . . . 18 Glu CB . 26821 1 97 . 1 1 18 18 GLU N N 15 120.533 0.200 . 1 . . . . 18 Glu N . 26821 1 98 . 1 1 19 19 TRP H H 1 8.317 0.020 . 1 . . . . 19 Trp H . 26821 1 99 . 1 1 19 19 TRP HA H 1 4.955 0.020 . 1 . . . . 19 Trp HA . 26821 1 100 . 1 1 19 19 TRP HB2 H 1 3.344 0.020 . 1 . . . . 19 Trp HB2 . 26821 1 101 . 1 1 19 19 TRP HB3 H 1 3.453 0.020 . 1 . . . . 19 Trp HB3 . 26821 1 102 . 1 1 19 19 TRP HE1 H 1 10.230 0.020 . 1 . . . . 19 Trp HE1 . 26821 1 103 . 1 1 19 19 TRP CA C 13 55.861 0.200 . 1 . . . . 19 Trp CA . 26821 1 104 . 1 1 19 19 TRP CB C 13 29.323 0.200 . 1 . . . . 19 Trp CB . 26821 1 105 . 1 1 19 19 TRP N N 15 122.699 0.200 . 1 . . . . 19 Trp N . 26821 1 106 . 1 1 19 19 TRP NE1 N 15 127.926 0.200 . 1 . . . . 19 Trp NE1 . 26821 1 107 . 1 1 20 20 LEU H H 1 8.560 0.020 . 1 . . . . 20 Leu H . 26821 1 108 . 1 1 20 20 LEU HA H 1 3.877 0.020 . 1 . . . . 20 Leu HA . 26821 1 109 . 1 1 20 20 LEU HB2 H 1 1.673 0.020 . 1 . . . . 20 Leu HB2 . 26821 1 110 . 1 1 20 20 LEU HB3 H 1 1.673 0.020 . 1 . . . . 20 Leu HB3 . 26821 1 111 . 1 1 20 20 LEU CA C 13 57.069 0.200 . 1 . . . . 20 Leu CA . 26821 1 112 . 1 1 20 20 LEU CB C 13 40.513 0.200 . 1 . . . . 20 Leu CB . 26821 1 113 . 1 1 20 20 LEU N N 15 122.482 0.200 . 1 . . . . 20 Leu N . 26821 1 114 . 1 1 21 21 ARG H H 1 8.168 0.020 . 1 . . . . 21 Arg H . 26821 1 115 . 1 1 21 21 ARG HA H 1 4.522 0.020 . 1 . . . . 21 Arg HA . 26821 1 116 . 1 1 21 21 ARG HB2 H 1 2.212 0.020 . 1 . . . . 21 Arg HB2 . 26821 1 117 . 1 1 21 21 ARG HB3 H 1 2.070 0.020 . 1 . . . . 21 Arg HB3 . 26821 1 118 . 1 1 21 21 ARG HG2 H 1 2.104 0.020 . 1 . . . . 21 Arg HG2 . 26821 1 119 . 1 1 21 21 ARG HD2 H 1 3.455 0.020 . 1 . . . . 21 Arg HD2 . 26821 1 120 . 1 1 21 21 ARG CA C 13 59.940 0.200 . 1 . . . . 21 Arg CA . 26821 1 121 . 1 1 21 21 ARG CB C 13 29.938 0.200 . 1 . . . . 21 Arg CB . 26821 1 122 . 1 1 21 21 ARG CG C 13 26.798 0.200 . 1 . . . . 21 Arg CG . 26821 1 123 . 1 1 21 21 ARG CD C 13 42.983 0.200 . 1 . . . . 21 Arg CD . 26821 1 124 . 1 1 21 21 ARG N N 15 120.109 0.200 . 1 . . . . 21 Arg N . 26821 1 125 . 1 1 22 22 PHE H H 1 7.960 0.020 . 1 . . . . 22 Phe H . 26821 1 126 . 1 1 22 22 PHE HA H 1 4.220 0.020 . 1 . . . . 22 Phe HA . 26821 1 127 . 1 1 22 22 PHE CA C 13 62.398 0.200 . 1 . . . . 22 Phe CA . 26821 1 128 . 1 1 22 22 PHE CB C 13 37.475 0.200 . 1 . . . . 22 Phe CB . 26821 1 129 . 1 1 22 22 PHE N N 15 120.596 0.200 . 1 . . . . 22 Phe N . 26821 1 130 . 1 1 23 23 VAL H H 1 8.022 0.020 . 1 . . . . 23 Val H . 26821 1 131 . 1 1 23 23 VAL HA H 1 3.419 0.020 . 1 . . . . 23 Val HA . 26821 1 132 . 1 1 23 23 VAL HB H 1 1.997 0.020 . 1 . . . . 23 Val HB . 26821 1 133 . 1 1 23 23 VAL HG21 H 1 0.442 0.020 . 1 . . . . 23 Val HG2 . 26821 1 134 . 1 1 23 23 VAL HG22 H 1 0.442 0.020 . 1 . . . . 23 Val HG2 . 26821 1 135 . 1 1 23 23 VAL HG23 H 1 0.442 0.020 . 1 . . . . 23 Val HG2 . 26821 1 136 . 1 1 23 23 VAL CA C 13 66.946 0.200 . 1 . . . . 23 Val CA . 26821 1 137 . 1 1 23 23 VAL CB C 13 31.105 0.200 . 1 . . . . 23 Val CB . 26821 1 138 . 1 1 23 23 VAL CG2 C 13 22.221 0.200 . 1 . . . . 23 Val CG2 . 26821 1 139 . 1 1 23 23 VAL N N 15 119.058 0.200 . 1 . . . . 23 Val N . 26821 1 140 . 1 1 24 24 ASP H H 1 8.292 0.020 . 1 . . . . 24 Asp H . 26821 1 141 . 1 1 24 24 ASP HA H 1 4.678 0.020 . 1 . . . . 24 Asp HA . 26821 1 142 . 1 1 24 24 ASP HB2 H 1 2.828 0.020 . 1 . . . . 24 Asp HB2 . 26821 1 143 . 1 1 24 24 ASP HB3 H 1 2.883 0.020 . 1 . . . . 24 Asp HB3 . 26821 1 144 . 1 1 24 24 ASP CA C 13 57.631 0.200 . 1 . . . . 24 Asp CA . 26821 1 145 . 1 1 24 24 ASP CB C 13 41.578 0.200 . 1 . . . . 24 Asp CB . 26821 1 146 . 1 1 24 24 ASP N N 15 121.484 0.200 . 1 . . . . 24 Asp N . 26821 1 147 . 1 1 25 25 LEU H H 1 8.309 0.020 . 1 . . . . 25 Leu H . 26821 1 148 . 1 1 25 25 LEU HA H 1 4.309 0.020 . 1 . . . . 25 Leu HA . 26821 1 149 . 1 1 25 25 LEU HB2 H 1 2.070 0.020 . 1 . . . . 25 Leu HB2 . 26821 1 150 . 1 1 25 25 LEU HG H 1 1.777 0.020 . 1 . . . . 25 Leu HG . 26821 1 151 . 1 1 25 25 LEU HD11 H 1 0.936 0.020 . 1 . . . . 25 Leu HD1 . 26821 1 152 . 1 1 25 25 LEU HD12 H 1 0.936 0.020 . 1 . . . . 25 Leu HD1 . 26821 1 153 . 1 1 25 25 LEU HD13 H 1 0.936 0.020 . 1 . . . . 25 Leu HD1 . 26821 1 154 . 1 1 25 25 LEU HD21 H 1 1.121 0.020 . 1 . . . . 25 Leu HD2 . 26821 1 155 . 1 1 25 25 LEU HD22 H 1 1.121 0.020 . 1 . . . . 25 Leu HD2 . 26821 1 156 . 1 1 25 25 LEU HD23 H 1 1.121 0.020 . 1 . . . . 25 Leu HD2 . 26821 1 157 . 1 1 25 25 LEU CA C 13 58.320 0.200 . 1 . . . . 25 Leu CA . 26821 1 158 . 1 1 25 25 LEU CB C 13 42.788 0.200 . 1 . . . . 25 Leu CB . 26821 1 159 . 1 1 25 25 LEU N N 15 124.352 0.200 . 1 . . . . 25 Leu N . 26821 1 160 . 1 1 26 26 LEU H H 1 8.409 0.020 . 1 . . . . 26 Leu H . 26821 1 161 . 1 1 26 26 LEU HA H 1 4.129 0.020 . 1 . . . . 26 Leu HA . 26821 1 162 . 1 1 26 26 LEU CA C 13 57.443 0.200 . 1 . . . . 26 Leu CA . 26821 1 163 . 1 1 27 27 LYS H H 1 7.705 0.020 . 1 . . . . 27 Lys H . 26821 1 164 . 1 1 27 27 LYS HA H 1 4.775 0.020 . 1 . . . . 27 Lys HA . 26821 1 165 . 1 1 27 27 LYS CA C 13 60.366 0.200 . 1 . . . . 27 Lys CA . 26821 1 166 . 1 1 27 27 LYS CB C 13 32.109 0.200 . 1 . . . . 27 Lys CB . 26821 1 167 . 1 1 27 27 LYS N N 15 120.890 0.200 . 1 . . . . 27 Lys N . 26821 1 168 . 1 1 28 28 ASN H H 1 7.936 0.020 . 1 . . . . 28 Asn H . 26821 1 169 . 1 1 28 28 ASN HA H 1 4.629 0.020 . 1 . . . . 28 Asn HA . 26821 1 170 . 1 1 28 28 ASN HB2 H 1 3.275 0.020 . 1 . . . . 28 Asn HB2 . 26821 1 171 . 1 1 28 28 ASN HB3 H 1 3.309 0.020 . 1 . . . . 28 Asn HB3 . 26821 1 172 . 1 1 28 28 ASN CA C 13 55.946 0.200 . 1 . . . . 28 Asn CA . 26821 1 173 . 1 1 28 28 ASN CB C 13 38.631 0.200 . 1 . . . . 28 Asn CB . 26821 1 174 . 1 1 28 28 ASN N N 15 116.882 0.200 . 1 . . . . 28 Asn N . 26821 1 175 . 1 1 29 29 ALA H H 1 9.118 0.020 . 1 . . . . 29 Ala H . 26821 1 176 . 1 1 29 29 ALA HA H 1 3.525 0.020 . 1 . . . . 29 Ala HA . 26821 1 177 . 1 1 29 29 ALA HB1 H 1 1.340 0.020 . 1 . . . . 29 Ala HB . 26821 1 178 . 1 1 29 29 ALA HB2 H 1 1.340 0.020 . 1 . . . . 29 Ala HB . 26821 1 179 . 1 1 29 29 ALA HB3 H 1 1.340 0.020 . 1 . . . . 29 Ala HB . 26821 1 180 . 1 1 29 29 ALA CA C 13 56.028 0.200 . 1 . . . . 29 Ala CA . 26821 1 181 . 1 1 29 29 ALA CB C 13 17.526 0.200 . 1 . . . . 29 Ala CB . 26821 1 182 . 1 1 29 29 ALA N N 15 126.601 0.200 . 1 . . . . 29 Ala N . 26821 1 183 . 1 1 30 30 TYR H H 1 8.615 0.020 . 1 . . . . 30 Tyr H . 26821 1 184 . 1 1 30 30 TYR HA H 1 4.910 0.020 . 1 . . . . 30 Tyr HA . 26821 1 185 . 1 1 30 30 TYR HB2 H 1 2.973 0.020 . 1 . . . . 30 Tyr HB2 . 26821 1 186 . 1 1 30 30 TYR HB3 H 1 2.909 0.020 . 1 . . . . 30 Tyr HB3 . 26821 1 187 . 1 1 30 30 TYR CA C 13 62.188 0.200 . 1 . . . . 30 Tyr CA . 26821 1 188 . 1 1 30 30 TYR CB C 13 38.050 0.200 . 1 . . . . 30 Tyr CB . 26821 1 189 . 1 1 30 30 TYR N N 15 119.481 0.200 . 1 . . . . 30 Tyr N . 26821 1 190 . 1 1 31 31 GLN H H 1 7.579 0.020 . 1 . . . . 31 Gln H . 26821 1 191 . 1 1 31 31 GLN HA H 1 4.268 0.020 . 1 . . . . 31 Gln HA . 26821 1 192 . 1 1 31 31 GLN HB2 H 1 2.397 0.020 . 1 . . . . 31 Gln HB2 . 26821 1 193 . 1 1 31 31 GLN HB3 H 1 2.421 0.020 . 1 . . . . 31 Gln HB3 . 26821 1 194 . 1 1 31 31 GLN CA C 13 58.434 0.200 . 1 . . . . 31 Gln CA . 26821 1 195 . 1 1 31 31 GLN CB C 13 28.380 0.200 . 1 . . . . 31 Gln CB . 26821 1 196 . 1 1 31 31 GLN N N 15 117.381 0.200 . 1 . . . . 31 Gln N . 26821 1 197 . 1 1 32 32 ASN H H 1 7.508 0.020 . 1 . . . . 32 Asn H . 26821 1 198 . 1 1 32 32 ASN HA H 1 4.942 0.020 . 1 . . . . 32 Asn HA . 26821 1 199 . 1 1 32 32 ASN HB2 H 1 2.704 0.020 . 1 . . . . 32 Asn HB2 . 26821 1 200 . 1 1 32 32 ASN CA C 13 53.392 0.200 . 1 . . . . 32 Asn CA . 26821 1 201 . 1 1 32 32 ASN CB C 13 40.336 0.200 . 1 . . . . 32 Asn CB . 26821 1 202 . 1 1 32 32 ASN N N 15 115.702 0.200 . 1 . . . . 32 Asn N . 26821 1 203 . 1 1 33 33 ASP H H 1 8.091 0.020 . 1 . . . . 33 Asp H . 26821 1 204 . 1 1 33 33 ASP HA H 1 4.544 0.020 . 1 . . . . 33 Asp HA . 26821 1 205 . 1 1 33 33 ASP HB2 H 1 3.183 0.020 . 1 . . . . 33 Asp HB2 . 26821 1 206 . 1 1 33 33 ASP HB3 H 1 3.299 0.020 . 1 . . . . 33 Asp HB3 . 26821 1 207 . 1 1 33 33 ASP CA C 13 56.533 0.200 . 1 . . . . 33 Asp CA . 26821 1 208 . 1 1 33 33 ASP CB C 13 39.882 0.200 . 1 . . . . 33 Asp CB . 26821 1 209 . 1 1 34 34 LEU H H 1 8.489 0.020 . 1 . . . . 34 Leu H . 26821 1 210 . 1 1 34 34 LEU CA C 13 53.635 0.200 . 1 . . . . 34 Leu CA . 26821 1 211 . 1 1 34 34 LEU N N 15 117.999 0.200 . 1 . . . . 34 Leu N . 26821 1 212 . 1 1 35 35 HIS H H 1 9.211 0.020 . 1 . . . . 35 His H . 26821 1 213 . 1 1 35 35 HIS HA H 1 3.709 0.020 . 1 . . . . 35 His HA . 26821 1 214 . 1 1 35 35 HIS CA C 13 59.823 0.200 . 1 . . . . 35 His CA . 26821 1 215 . 1 1 35 35 HIS N N 15 120.963 0.200 . 1 . . . . 35 His N . 26821 1 216 . 1 1 36 36 LEU H H 1 7.613 0.020 . 1 . . . . 36 Leu H . 26821 1 217 . 1 1 36 36 LEU HA H 1 4.442 0.020 . 1 . . . . 36 Leu HA . 26821 1 218 . 1 1 36 36 LEU CA C 13 59.967 0.200 . 1 . . . . 36 Leu CA . 26821 1 219 . 1 1 36 36 LEU N N 15 119.528 0.200 . 1 . . . . 36 Leu N . 26821 1 220 . 1 1 37 37 PRO HA H 1 4.648 0.020 . 1 . . . . 37 Pro HA . 26821 1 221 . 1 1 37 37 PRO HB2 H 1 1.647 0.020 . 1 . . . . 37 Pro HB2 . 26821 1 222 . 1 1 37 37 PRO HB3 H 1 1.647 0.020 . 1 . . . . 37 Pro HB3 . 26821 1 223 . 1 1 37 37 PRO CA C 13 65.601 0.200 . 1 . . . . 37 Pro CA . 26821 1 224 . 1 1 37 37 PRO CB C 13 30.728 0.200 . 1 . . . . 37 Pro CB . 26821 1 225 . 1 1 38 38 LEU H H 1 8.066 0.020 . 1 . . . . 38 Leu H . 26821 1 226 . 1 1 38 38 LEU HA H 1 4.448 0.020 . 1 . . . . 38 Leu HA . 26821 1 227 . 1 1 38 38 LEU CA C 13 58.966 0.200 . 1 . . . . 38 Leu CA . 26821 1 228 . 1 1 38 38 LEU N N 15 119.694 0.200 . 1 . . . . 38 Leu N . 26821 1 229 . 1 1 39 39 LEU H H 1 9.083 0.020 . 1 . . . . 39 Leu H . 26821 1 230 . 1 1 39 39 LEU HA H 1 4.612 0.020 . 1 . . . . 39 Leu HA . 26821 1 231 . 1 1 39 39 LEU HB2 H 1 2.345 0.020 . 1 . . . . 39 Leu HB2 . 26821 1 232 . 1 1 39 39 LEU HB3 H 1 2.157 0.020 . 1 . . . . 39 Leu HB3 . 26821 1 233 . 1 1 39 39 LEU CA C 13 58.893 0.200 . 1 . . . . 39 Leu CA . 26821 1 234 . 1 1 39 39 LEU CB C 13 41.789 0.200 . 1 . . . . 39 Leu CB . 26821 1 235 . 1 1 39 39 LEU N N 15 120.731 0.200 . 1 . . . . 39 Leu N . 26821 1 236 . 1 1 40 40 ASN H H 1 8.279 0.020 . 1 . . . . 40 Asn H . 26821 1 237 . 1 1 40 40 ASN HB2 H 1 2.998 0.020 . 1 . . . . 40 Asn HB2 . 26821 1 238 . 1 1 40 40 ASN HB3 H 1 2.980 0.020 . 1 . . . . 40 Asn HB3 . 26821 1 239 . 1 1 40 40 ASN CA C 13 54.854 0.200 . 1 . . . . 40 Asn CA . 26821 1 240 . 1 1 40 40 ASN CB C 13 37.861 0.200 . 1 . . . . 40 Asn CB . 26821 1 241 . 1 1 40 40 ASN N N 15 117.089 0.200 . 1 . . . . 40 Asn N . 26821 1 242 . 1 1 41 41 LEU H H 1 7.690 0.020 . 1 . . . . 41 Leu H . 26821 1 243 . 1 1 41 41 LEU HA H 1 4.485 0.020 . 1 . . . . 41 Leu HA . 26821 1 244 . 1 1 41 41 LEU HB2 H 1 2.026 0.020 . 1 . . . . 41 Leu HB2 . 26821 1 245 . 1 1 41 41 LEU HD21 H 1 1.057 0.020 . 1 . . . . 41 Leu HD2 . 26821 1 246 . 1 1 41 41 LEU HD22 H 1 1.057 0.020 . 1 . . . . 41 Leu HD2 . 26821 1 247 . 1 1 41 41 LEU HD23 H 1 1.057 0.020 . 1 . . . . 41 Leu HD2 . 26821 1 248 . 1 1 41 41 LEU CA C 13 57.494 0.200 . 1 . . . . 41 Leu CA . 26821 1 249 . 1 1 41 41 LEU CB C 13 40.225 0.200 . 1 . . . . 41 Leu CB . 26821 1 250 . 1 1 41 41 LEU N N 15 119.614 0.200 . 1 . . . . 41 Leu N . 26821 1 251 . 1 1 42 42 MET H H 1 8.295 0.020 . 1 . . . . 42 Met H . 26821 1 252 . 1 1 42 42 MET HA H 1 4.572 0.020 . 1 . . . . 42 Met HA . 26821 1 253 . 1 1 42 42 MET HB2 H 1 2.309 0.020 . 1 . . . . 42 Met HB2 . 26821 1 254 . 1 1 42 42 MET HB3 H 1 2.331 0.020 . 1 . . . . 42 Met HB3 . 26821 1 255 . 1 1 42 42 MET CA C 13 56.172 0.200 . 1 . . . . 42 Met CA . 26821 1 256 . 1 1 42 42 MET CB C 13 32.872 0.200 . 1 . . . . 42 Met CB . 26821 1 257 . 1 1 42 42 MET N N 15 113.997 0.200 . 1 . . . . 42 Met N . 26821 1 258 . 1 1 43 43 LEU H H 1 8.010 0.020 . 1 . . . . 43 Leu H . 26821 1 259 . 1 1 43 43 LEU HB2 H 1 1.936 0.020 . 1 . . . . 43 Leu HB2 . 26821 1 260 . 1 1 43 43 LEU HG H 1 1.594 0.020 . 1 . . . . 43 Leu HG . 26821 1 261 . 1 1 43 43 LEU HD21 H 1 1.104 0.020 . 1 . . . . 43 Leu HD2 . 26821 1 262 . 1 1 43 43 LEU HD22 H 1 1.104 0.020 . 1 . . . . 43 Leu HD2 . 26821 1 263 . 1 1 43 43 LEU HD23 H 1 1.104 0.020 . 1 . . . . 43 Leu HD2 . 26821 1 264 . 1 1 43 43 LEU CA C 13 53.930 0.200 . 1 . . . . 43 Leu CA . 26821 1 265 . 1 1 43 43 LEU CB C 13 45.167 0.200 . 1 . . . . 43 Leu CB . 26821 1 266 . 1 1 43 43 LEU N N 15 117.932 0.200 . 1 . . . . 43 Leu N . 26821 1 267 . 1 1 44 44 THR H H 1 9.310 0.020 . 1 . . . . 44 Thr H . 26821 1 268 . 1 1 44 44 THR HA H 1 4.990 0.020 . 1 . . . . 44 Thr HA . 26821 1 269 . 1 1 44 44 THR HB H 1 4.817 0.020 . 1 . . . . 44 Thr HB . 26821 1 270 . 1 1 44 44 THR HG21 H 1 1.403 0.020 . 1 . . . . 44 Thr HG2 . 26821 1 271 . 1 1 44 44 THR HG22 H 1 1.403 0.020 . 1 . . . . 44 Thr HG2 . 26821 1 272 . 1 1 44 44 THR HG23 H 1 1.403 0.020 . 1 . . . . 44 Thr HG2 . 26821 1 273 . 1 1 44 44 THR CA C 13 60.542 0.200 . 1 . . . . 44 Thr CA . 26821 1 274 . 1 1 44 44 THR N N 15 114.631 0.200 . 1 . . . . 44 Thr N . 26821 1 275 . 1 1 45 45 PRO HA H 1 4.044 0.020 . 1 . . . . 45 Pro HA . 26821 1 276 . 1 1 45 45 PRO CA C 13 66.675 0.200 . 1 . . . . 45 Pro CA . 26821 1 277 . 1 1 45 45 PRO CB C 13 31.433 0.200 . 1 . . . . 45 Pro CB . 26821 1 278 . 1 1 46 46 ASP H H 1 8.260 0.020 . 1 . . . . 46 Asp H . 26821 1 279 . 1 1 46 46 ASP HA H 1 4.513 0.020 . 1 . . . . 46 Asp HA . 26821 1 280 . 1 1 46 46 ASP HB2 H 1 2.792 0.020 . 1 . . . . 46 Asp HB2 . 26821 1 281 . 1 1 46 46 ASP HB3 H 1 2.647 0.020 . 1 . . . . 46 Asp HB3 . 26821 1 282 . 1 1 46 46 ASP CA C 13 57.149 0.200 . 1 . . . . 46 Asp CA . 26821 1 283 . 1 1 46 46 ASP CB C 13 40.181 0.200 . 1 . . . . 46 Asp CB . 26821 1 284 . 1 1 46 46 ASP N N 15 115.149 0.200 . 1 . . . . 46 Asp N . 26821 1 285 . 1 1 47 47 GLU H H 1 7.756 0.020 . 1 . . . . 47 Glu H . 26821 1 286 . 1 1 47 47 GLU HA H 1 4.104 0.020 . 1 . . . . 47 Glu HA . 26821 1 287 . 1 1 47 47 GLU HB2 H 1 2.600 0.020 . 1 . . . . 47 Glu HB2 . 26821 1 288 . 1 1 47 47 GLU HB3 H 1 2.636 0.020 . 1 . . . . 47 Glu HB3 . 26821 1 289 . 1 1 47 47 GLU HG2 H 1 2.390 0.020 . 1 . . . . 47 Glu HG2 . 26821 1 290 . 1 1 47 47 GLU CA C 13 59.024 0.200 . 1 . . . . 47 Glu CA . 26821 1 291 . 1 1 47 47 GLU CB C 13 30.444 0.200 . 1 . . . . 47 Glu CB . 26821 1 292 . 1 1 47 47 GLU N N 15 123.002 0.200 . 1 . . . . 47 Glu N . 26821 1 293 . 1 1 48 48 ARG H H 1 8.066 0.020 . 1 . . . . 48 Arg H . 26821 1 294 . 1 1 48 48 ARG HA H 1 3.680 0.020 . 1 . . . . 48 Arg HA . 26821 1 295 . 1 1 48 48 ARG CA C 13 60.816 0.200 . 1 . . . . 48 Arg CA . 26821 1 296 . 1 1 48 48 ARG N N 15 118.351 0.200 . 1 . . . . 48 Arg N . 26821 1 297 . 1 1 49 49 GLU H H 1 7.951 0.020 . 1 . . . . 49 Glu H . 26821 1 298 . 1 1 49 49 GLU HA H 1 4.298 0.020 . 1 . . . . 49 Glu HA . 26821 1 299 . 1 1 49 49 GLU HB2 H 1 2.274 0.020 . 1 . . . . 49 Glu HB2 . 26821 1 300 . 1 1 49 49 GLU HB3 H 1 2.295 0.020 . 1 . . . . 49 Glu HB3 . 26821 1 301 . 1 1 49 49 GLU CA C 13 59.598 0.200 . 1 . . . . 49 Glu CA . 26821 1 302 . 1 1 49 49 GLU CB C 13 29.264 0.200 . 1 . . . . 49 Glu CB . 26821 1 303 . 1 1 49 49 GLU N N 15 117.872 0.200 . 1 . . . . 49 Glu N . 26821 1 304 . 1 1 50 50 ALA H H 1 8.099 0.020 . 1 . . . . 50 Ala H . 26821 1 305 . 1 1 50 50 ALA HA H 1 4.347 0.020 . 1 . . . . 50 Ala HA . 26821 1 306 . 1 1 50 50 ALA HB1 H 1 1.987 0.020 . 1 . . . . 50 Ala HB . 26821 1 307 . 1 1 50 50 ALA HB2 H 1 1.987 0.020 . 1 . . . . 50 Ala HB . 26821 1 308 . 1 1 50 50 ALA HB3 H 1 1.987 0.020 . 1 . . . . 50 Ala HB . 26821 1 309 . 1 1 50 50 ALA CA C 13 55.148 0.200 . 1 . . . . 50 Ala CA . 26821 1 310 . 1 1 50 50 ALA CB C 13 17.954 0.200 . 1 . . . . 50 Ala CB . 26821 1 311 . 1 1 50 50 ALA N N 15 121.899 0.200 . 1 . . . . 50 Ala N . 26821 1 312 . 1 1 51 51 LEU H H 1 8.339 0.020 . 1 . . . . 51 Leu H . 26821 1 313 . 1 1 51 51 LEU HA H 1 4.114 0.020 . 1 . . . . 51 Leu HA . 26821 1 314 . 1 1 51 51 LEU HB2 H 1 2.338 0.020 . 1 . . . . 51 Leu HB2 . 26821 1 315 . 1 1 51 51 LEU CA C 13 58.991 0.200 . 1 . . . . 51 Leu CA . 26821 1 316 . 1 1 51 51 LEU CB C 13 41.263 0.200 . 1 . . . . 51 Leu CB . 26821 1 317 . 1 1 51 51 LEU N N 15 119.719 0.200 . 1 . . . . 51 Leu N . 26821 1 318 . 1 1 52 52 GLY H H 1 8.407 0.020 . 1 . . . . 52 Gly H . 26821 1 319 . 1 1 52 52 GLY HA2 H 1 4.151 0.020 . 1 . . . . 52 Gly HA2 . 26821 1 320 . 1 1 52 52 GLY HA3 H 1 4.375 0.020 . 1 . . . . 52 Gly HA3 . 26821 1 321 . 1 1 52 52 GLY CA C 13 47.612 0.200 . 1 . . . . 52 Gly CA . 26821 1 322 . 1 1 52 52 GLY N N 15 105.061 0.200 . 1 . . . . 52 Gly N . 26821 1 323 . 1 1 53 53 THR H H 1 8.497 0.020 . 1 . . . . 53 Thr H . 26821 1 324 . 1 1 53 53 THR HA H 1 4.743 0.020 . 1 . . . . 53 Thr HA . 26821 1 325 . 1 1 53 53 THR HB H 1 4.410 0.020 . 1 . . . . 53 Thr HB . 26821 1 326 . 1 1 53 53 THR CA C 13 67.041 0.200 . 1 . . . . 53 Thr CA . 26821 1 327 . 1 1 53 53 THR CB C 13 70.477 0.200 . 1 . . . . 53 Thr CB . 26821 1 328 . 1 1 53 53 THR N N 15 120.174 0.200 . 1 . . . . 53 Thr N . 26821 1 329 . 1 1 54 54 ARG H H 1 8.845 0.020 . 1 . . . . 54 Arg H . 26821 1 330 . 1 1 54 54 ARG CA C 13 60.794 0.200 . 1 . . . . 54 Arg CA . 26821 1 331 . 1 1 54 54 ARG N N 15 121.664 0.200 . 1 . . . . 54 Arg N . 26821 1 332 . 1 1 55 55 VAL H H 1 8.016 0.020 . 1 . . . . 55 Val H . 26821 1 333 . 1 1 55 55 VAL HA H 1 4.725 0.020 . 1 . . . . 55 Val HA . 26821 1 334 . 1 1 55 55 VAL HB H 1 2.695 0.020 . 1 . . . . 55 Val HB . 26821 1 335 . 1 1 55 55 VAL CA C 13 67.662 0.200 . 1 . . . . 55 Val CA . 26821 1 336 . 1 1 55 55 VAL CB C 13 31.238 0.200 . 1 . . . . 55 Val CB . 26821 1 337 . 1 1 56 56 ARG H H 1 7.335 0.020 . 1 . . . . 56 Arg H . 26821 1 338 . 1 1 56 56 ARG CA C 13 58.782 0.200 . 1 . . . . 56 Arg CA . 26821 1 339 . 1 1 56 56 ARG N N 15 119.494 0.200 . 1 . . . . 56 Arg N . 26821 1 340 . 1 1 57 57 ILE HA H 1 4.442 0.020 . 1 . . . . 57 Ile HA . 26821 1 341 . 1 1 57 57 ILE HB H 1 2.197 0.020 . 1 . . . . 57 Ile HB . 26821 1 342 . 1 1 57 57 ILE HG21 H 1 0.784 0.020 . 1 . . . . 57 Ile HG2 . 26821 1 343 . 1 1 57 57 ILE HG22 H 1 0.784 0.020 . 1 . . . . 57 Ile HG2 . 26821 1 344 . 1 1 57 57 ILE HG23 H 1 0.784 0.020 . 1 . . . . 57 Ile HG2 . 26821 1 345 . 1 1 57 57 ILE HD11 H 1 1.044 0.020 . 1 . . . . 57 Ile HD1 . 26821 1 346 . 1 1 57 57 ILE HD12 H 1 1.044 0.020 . 1 . . . . 57 Ile HD1 . 26821 1 347 . 1 1 57 57 ILE HD13 H 1 1.044 0.020 . 1 . . . . 57 Ile HD1 . 26821 1 348 . 1 1 57 57 ILE CA C 13 59.996 0.200 . 1 . . . . 57 Ile CA . 26821 1 349 . 1 1 57 57 ILE CB C 13 37.405 0.200 . 1 . . . . 57 Ile CB . 26821 1 350 . 1 1 57 57 ILE CG1 C 13 28.820 0.200 . 1 . . . . 57 Ile CG1 . 26821 1 351 . 1 1 57 57 ILE CG2 C 13 16.860 0.200 . 1 . . . . 57 Ile CG2 . 26821 1 352 . 1 1 57 57 ILE CD1 C 13 12.331 0.200 . 1 . . . . 57 Ile CD1 . 26821 1 353 . 1 1 58 58 VAL H H 1 8.401 0.020 . 1 . . . . 58 Val H . 26821 1 354 . 1 1 58 58 VAL HA H 1 3.693 0.020 . 1 . . . . 58 Val HA . 26821 1 355 . 1 1 58 58 VAL HB H 1 2.565 0.020 . 1 . . . . 58 Val HB . 26821 1 356 . 1 1 58 58 VAL CA C 13 66.011 0.200 . 1 . . . . 58 Val CA . 26821 1 357 . 1 1 58 58 VAL CB C 13 31.088 0.200 . 1 . . . . 58 Val CB . 26821 1 358 . 1 1 58 58 VAL CG2 C 13 21.544 0.200 . 1 . . . . 58 Val CG2 . 26821 1 359 . 1 1 58 58 VAL N N 15 118.556 0.200 . 1 . . . . 58 Val N . 26821 1 360 . 1 1 59 59 GLU H H 1 8.723 0.020 . 1 . . . . 59 Glu H . 26821 1 361 . 1 1 59 59 GLU HA H 1 3.831 0.020 . 1 . . . . 59 Glu HA . 26821 1 362 . 1 1 59 59 GLU CA C 13 60.679 0.200 . 1 . . . . 59 Glu CA . 26821 1 363 . 1 1 59 59 GLU CB C 13 29.143 0.200 . 1 . . . . 59 Glu CB . 26821 1 364 . 1 1 59 59 GLU N N 15 119.405 0.200 . 1 . . . . 59 Glu N . 26821 1 365 . 1 1 60 60 GLU H H 1 8.471 0.020 . 1 . . . . 60 Glu H . 26821 1 366 . 1 1 60 60 GLU HA H 1 4.591 0.020 . 1 . . . . 60 Glu HA . 26821 1 367 . 1 1 60 60 GLU CA C 13 59.363 0.200 . 1 . . . . 60 Glu CA . 26821 1 368 . 1 1 60 60 GLU CB C 13 28.470 0.200 . 1 . . . . 60 Glu CB . 26821 1 369 . 1 1 60 60 GLU N N 15 115.548 0.200 . 1 . . . . 60 Glu N . 26821 1 370 . 1 1 61 61 LEU H H 1 9.102 0.020 . 1 . . . . 61 Leu H . 26821 1 371 . 1 1 61 61 LEU HA H 1 4.374 0.020 . 1 . . . . 61 Leu HA . 26821 1 372 . 1 1 61 61 LEU HB2 H 1 2.125 0.020 . 1 . . . . 61 Leu HB2 . 26821 1 373 . 1 1 61 61 LEU HG H 1 1.510 0.020 . 1 . . . . 61 Leu HG . 26821 1 374 . 1 1 61 61 LEU HD11 H 1 0.984 0.020 . 1 . . . . 61 Leu HD1 . 26821 1 375 . 1 1 61 61 LEU HD12 H 1 0.984 0.020 . 1 . . . . 61 Leu HD1 . 26821 1 376 . 1 1 61 61 LEU HD13 H 1 0.984 0.020 . 1 . . . . 61 Leu HD1 . 26821 1 377 . 1 1 61 61 LEU CA C 13 58.163 0.200 . 1 . . . . 61 Leu CA . 26821 1 378 . 1 1 61 61 LEU N N 15 124.341 0.200 . 1 . . . . 61 Leu N . 26821 1 379 . 1 1 62 62 LEU HA H 1 4.384 0.020 . 1 . . . . 62 Leu HA . 26821 1 380 . 1 1 62 62 LEU CA C 13 57.575 0.200 . 1 . . . . 62 Leu CA . 26821 1 381 . 1 1 62 62 LEU CB C 13 42.621 0.200 . 1 . . . . 62 Leu CB . 26821 1 382 . 1 1 63 63 ARG H H 1 8.490 0.020 . 1 . . . . 63 Arg H . 26821 1 383 . 1 1 63 63 ARG HA H 1 4.131 0.020 . 1 . . . . 63 Arg HA . 26821 1 384 . 1 1 63 63 ARG HB2 H 1 2.199 0.020 . 1 . . . . 63 Arg HB2 . 26821 1 385 . 1 1 63 63 ARG CA C 13 59.665 0.200 . 1 . . . . 63 Arg CA . 26821 1 386 . 1 1 63 63 ARG CB C 13 30.277 0.200 . 1 . . . . 63 Arg CB . 26821 1 387 . 1 1 63 63 ARG CG C 13 27.755 0.200 . 1 . . . . 63 Arg CG . 26821 1 388 . 1 1 63 63 ARG CD C 13 42.792 0.200 . 1 . . . . 63 Arg CD . 26821 1 389 . 1 1 63 63 ARG N N 15 119.487 0.200 . 1 . . . . 63 Arg N . 26821 1 390 . 1 1 64 64 GLY H H 1 7.838 0.020 . 1 . . . . 64 Gly H . 26821 1 391 . 1 1 64 64 GLY HA2 H 1 4.174 0.020 . 1 . . . . 64 Gly HA2 . 26821 1 392 . 1 1 64 64 GLY HA3 H 1 4.613 0.020 . 1 . . . . 64 Gly HA3 . 26821 1 393 . 1 1 64 64 GLY CA C 13 46.856 0.200 . 1 . . . . 64 Gly CA . 26821 1 394 . 1 1 64 64 GLY N N 15 103.383 0.200 . 1 . . . . 64 Gly N . 26821 1 395 . 1 1 65 65 GLU H H 1 8.026 0.020 . 1 . . . . 65 Glu H . 26821 1 396 . 1 1 65 65 GLU HA H 1 4.480 0.020 . 1 . . . . 65 Glu HA . 26821 1 397 . 1 1 65 65 GLU HB2 H 1 2.199 0.020 . 1 . . . . 65 Glu HB2 . 26821 1 398 . 1 1 65 65 GLU HB3 H 1 2.212 0.020 . 1 . . . . 65 Glu HB3 . 26821 1 399 . 1 1 65 65 GLU CA C 13 57.804 0.200 . 1 . . . . 65 Glu CA . 26821 1 400 . 1 1 65 65 GLU CB C 13 31.084 0.200 . 1 . . . . 65 Glu CB . 26821 1 401 . 1 1 65 65 GLU N N 15 119.497 0.200 . 1 . . . . 65 Glu N . 26821 1 402 . 1 1 66 66 MET H H 1 8.778 0.020 . 1 . . . . 66 Met H . 26821 1 403 . 1 1 66 66 MET HA H 1 4.677 0.020 . 1 . . . . 66 Met HA . 26821 1 404 . 1 1 66 66 MET HB2 H 1 2.166 0.020 . 1 . . . . 66 Met HB2 . 26821 1 405 . 1 1 66 66 MET HB3 H 1 2.135 0.020 . 1 . . . . 66 Met HB3 . 26821 1 406 . 1 1 66 66 MET HG2 H 1 2.715 0.020 . 1 . . . . 66 Met HG2 . 26821 1 407 . 1 1 66 66 MET CA C 13 56.425 0.200 . 1 . . . . 66 Met CA . 26821 1 408 . 1 1 66 66 MET CB C 13 29.845 0.200 . 1 . . . . 66 Met CB . 26821 1 409 . 1 1 66 66 MET N N 15 119.324 0.200 . 1 . . . . 66 Met N . 26821 1 410 . 1 1 67 67 SER H H 1 8.880 0.020 . 1 . . . . 67 Ser H . 26821 1 411 . 1 1 67 67 SER HA H 1 4.669 0.020 . 1 . . . . 67 Ser HA . 26821 1 412 . 1 1 67 67 SER HB2 H 1 3.890 0.020 . 1 . . . . 67 Ser HB2 . 26821 1 413 . 1 1 67 67 SER CA C 13 57.650 0.200 . 1 . . . . 67 Ser CA . 26821 1 414 . 1 1 67 67 SER CB C 13 65.491 0.200 . 1 . . . . 67 Ser CB . 26821 1 415 . 1 1 67 67 SER N N 15 118.448 0.200 . 1 . . . . 67 Ser N . 26821 1 416 . 1 1 68 68 GLN H H 1 8.946 0.020 . 1 . . . . 68 Gln H . 26821 1 417 . 1 1 68 68 GLN HA H 1 4.192 0.020 . 1 . . . . 68 Gln HA . 26821 1 418 . 1 1 68 68 GLN HB2 H 1 2.286 0.020 . 1 . . . . 68 Gln HB2 . 26821 1 419 . 1 1 68 68 GLN HB3 H 1 2.306 0.020 . 1 . . . . 68 Gln HB3 . 26821 1 420 . 1 1 68 68 GLN CA C 13 59.789 0.200 . 1 . . . . 68 Gln CA . 26821 1 421 . 1 1 68 68 GLN CB C 13 28.521 0.200 . 1 . . . . 68 Gln CB . 26821 1 422 . 1 1 68 68 GLN CG C 13 33.367 0.200 . 1 . . . . 68 Gln CG . 26821 1 423 . 1 1 68 68 GLN N N 15 120.594 0.200 . 1 . . . . 68 Gln N . 26821 1 424 . 1 1 69 69 ARG H H 1 8.342 0.020 . 1 . . . . 69 Arg H . 26821 1 425 . 1 1 69 69 ARG HA H 1 4.222 0.020 . 1 . . . . 69 Arg HA . 26821 1 426 . 1 1 69 69 ARG HB2 H 1 2.047 0.020 . 1 . . . . 69 Arg HB2 . 26821 1 427 . 1 1 69 69 ARG HB3 H 1 2.183 0.020 . 1 . . . . 69 Arg HB3 . 26821 1 428 . 1 1 69 69 ARG HD2 H 1 3.403 0.020 . 1 . . . . 69 Arg HD2 . 26821 1 429 . 1 1 69 69 ARG CA C 13 59.276 0.200 . 1 . . . . 69 Arg CA . 26821 1 430 . 1 1 69 69 ARG CB C 13 30.185 0.200 . 1 . . . . 69 Arg CB . 26821 1 431 . 1 1 69 69 ARG CG C 13 26.938 0.200 . 1 . . . . 69 Arg CG . 26821 1 432 . 1 1 69 69 ARG CD C 13 42.901 0.200 . 1 . . . . 69 Arg CD . 26821 1 433 . 1 1 69 69 ARG N N 15 118.574 0.200 . 1 . . . . 69 Arg N . 26821 1 434 . 1 1 70 70 GLU H H 1 7.893 0.020 . 1 . . . . 70 Glu H . 26821 1 435 . 1 1 70 70 GLU CA C 13 59.005 0.200 . 1 . . . . 70 Glu CA . 26821 1 436 . 1 1 70 70 GLU N N 15 119.831 0.200 . 1 . . . . 70 Glu N . 26821 1 437 . 1 1 71 71 LEU H H 1 8.524 0.020 . 1 . . . . 71 Leu H . 26821 1 438 . 1 1 71 71 LEU HA H 1 4.402 0.020 . 1 . . . . 71 Leu HA . 26821 1 439 . 1 1 71 71 LEU HB2 H 1 2.003 0.020 . 1 . . . . 71 Leu HB2 . 26821 1 440 . 1 1 71 71 LEU HB3 H 1 1.642 0.020 . 1 . . . . 71 Leu HB3 . 26821 1 441 . 1 1 71 71 LEU HG H 1 1.831 0.020 . 1 . . . . 71 Leu HG . 26821 1 442 . 1 1 71 71 LEU HD11 H 1 1.020 0.020 . 1 . . . . 71 Leu HD1 . 26821 1 443 . 1 1 71 71 LEU HD12 H 1 1.020 0.020 . 1 . . . . 71 Leu HD1 . 26821 1 444 . 1 1 71 71 LEU HD13 H 1 1.020 0.020 . 1 . . . . 71 Leu HD1 . 26821 1 445 . 1 1 71 71 LEU CA C 13 58.022 0.200 . 1 . . . . 71 Leu CA . 26821 1 446 . 1 1 71 71 LEU CB C 13 42.529 0.200 . 1 . . . . 71 Leu CB . 26821 1 447 . 1 1 71 71 LEU N N 15 121.390 0.200 . 1 . . . . 71 Leu N . 26821 1 448 . 1 1 72 72 LYS H H 1 8.115 0.020 . 1 . . . . 72 Lys H . 26821 1 449 . 1 1 72 72 LYS CA C 13 59.240 0.200 . 1 . . . . 72 Lys CA . 26821 1 450 . 1 1 72 72 LYS N N 15 119.905 0.200 . 1 . . . . 72 Lys N . 26821 1 451 . 1 1 74 74 GLU HA H 1 4.418 0.020 . 1 . . . . 74 Glu HA . 26821 1 452 . 1 1 74 74 GLU CA C 13 58.555 0.200 . 1 . . . . 74 Glu CA . 26821 1 453 . 1 1 75 75 LEU H H 1 8.123 0.020 . 1 . . . . 75 Leu H . 26821 1 454 . 1 1 75 75 LEU HA H 1 4.740 0.020 . 1 . . . . 75 Leu HA . 26821 1 455 . 1 1 75 75 LEU HB2 H 1 1.964 0.020 . 1 . . . . 75 Leu HB2 . 26821 1 456 . 1 1 75 75 LEU HG H 1 1.749 0.020 . 1 . . . . 75 Leu HG . 26821 1 457 . 1 1 75 75 LEU HD21 H 1 1.053 0.020 . 1 . . . . 75 Leu HD2 . 26821 1 458 . 1 1 75 75 LEU HD22 H 1 1.053 0.020 . 1 . . . . 75 Leu HD2 . 26821 1 459 . 1 1 75 75 LEU HD23 H 1 1.053 0.020 . 1 . . . . 75 Leu HD2 . 26821 1 460 . 1 1 75 75 LEU CA C 13 55.327 0.200 . 1 . . . . 75 Leu CA . 26821 1 461 . 1 1 75 75 LEU CB C 13 42.992 0.200 . 1 . . . . 75 Leu CB . 26821 1 462 . 1 1 75 75 LEU CG C 13 29.718 0.200 . 1 . . . . 75 Leu CG . 26821 1 463 . 1 1 75 75 LEU N N 15 115.622 0.200 . 1 . . . . 75 Leu N . 26821 1 464 . 1 1 76 76 GLY H H 1 8.029 0.020 . 1 . . . . 76 Gly H . 26821 1 465 . 1 1 76 76 GLY HA2 H 1 4.113 0.020 . 1 . . . . 76 Gly HA . 26821 1 466 . 1 1 76 76 GLY HA3 H 1 4.113 0.020 . 1 . . . . 76 Gly HA . 26821 1 467 . 1 1 76 76 GLY CA C 13 46.455 0.200 . 1 . . . . 76 Gly CA . 26821 1 468 . 1 1 76 76 GLY N N 15 108.579 0.200 . 1 . . . . 76 Gly N . 26821 1 469 . 1 1 77 77 ALA H H 1 7.359 0.020 . 1 . . . . 77 Ala H . 26821 1 470 . 1 1 77 77 ALA HA H 1 4.778 0.020 . 1 . . . . 77 Ala HA . 26821 1 471 . 1 1 77 77 ALA HB1 H 1 1.418 0.020 . 1 . . . . 77 Ala HB . 26821 1 472 . 1 1 77 77 ALA HB2 H 1 1.418 0.020 . 1 . . . . 77 Ala HB . 26821 1 473 . 1 1 77 77 ALA HB3 H 1 1.418 0.020 . 1 . . . . 77 Ala HB . 26821 1 474 . 1 1 77 77 ALA CA C 13 51.253 0.200 . 1 . . . . 77 Ala CA . 26821 1 475 . 1 1 77 77 ALA CB C 13 20.058 0.200 . 1 . . . . 77 Ala CB . 26821 1 476 . 1 1 77 77 ALA N N 15 115.964 0.200 . 1 . . . . 77 Ala N . 26821 1 477 . 1 1 78 78 GLY H H 1 8.556 0.020 . 1 . . . . 78 Gly H . 26821 1 478 . 1 1 78 78 GLY HA2 H 1 4.122 0.020 . 1 . . . . 78 Gly HA2 . 26821 1 479 . 1 1 78 78 GLY HA3 H 1 4.344 0.020 . 1 . . . . 78 Gly HA3 . 26821 1 480 . 1 1 78 78 GLY CA C 13 45.060 0.200 . 1 . . . . 78 Gly CA . 26821 1 481 . 1 1 78 78 GLY N N 15 106.766 0.200 . 1 . . . . 78 Gly N . 26821 1 482 . 1 1 79 79 ILE H H 1 8.396 0.020 . 1 . . . . 79 Ile H . 26821 1 483 . 1 1 79 79 ILE HA H 1 3.677 0.020 . 1 . . . . 79 Ile HA . 26821 1 484 . 1 1 79 79 ILE HB H 1 2.203 0.020 . 1 . . . . 79 Ile HB . 26821 1 485 . 1 1 79 79 ILE HG12 H 1 1.573 0.020 . 1 . . . . 79 Ile HG1 . 26821 1 486 . 1 1 79 79 ILE HG13 H 1 1.573 0.020 . 1 . . . . 79 Ile HG1 . 26821 1 487 . 1 1 79 79 ILE HD11 H 1 0.913 0.020 . 1 . . . . 79 Ile HD1 . 26821 1 488 . 1 1 79 79 ILE HD12 H 1 0.913 0.020 . 1 . . . . 79 Ile HD1 . 26821 1 489 . 1 1 79 79 ILE HD13 H 1 0.913 0.020 . 1 . . . . 79 Ile HD1 . 26821 1 490 . 1 1 79 79 ILE CB C 13 37.321 0.200 . 1 . . . . 79 Ile CB . 26821 1 491 . 1 1 79 79 ILE CG1 C 13 28.816 0.200 . 1 . . . . 79 Ile CG1 . 26821 1 492 . 1 1 79 79 ILE CD1 C 13 13.716 0.200 . 1 . . . . 79 Ile CD1 . 26821 1 493 . 1 1 80 80 ALA HB1 H 1 1.633 0.020 . 1 . . . . 80 Ala HB . 26821 1 494 . 1 1 80 80 ALA HB2 H 1 1.633 0.020 . 1 . . . . 80 Ala HB . 26821 1 495 . 1 1 80 80 ALA HB3 H 1 1.633 0.020 . 1 . . . . 80 Ala HB . 26821 1 496 . 1 1 80 80 ALA CA C 13 55.281 0.200 . 1 . . . . 80 Ala CA . 26821 1 497 . 1 1 80 80 ALA CB C 13 17.739 0.200 . 1 . . . . 80 Ala CB . 26821 1 498 . 1 1 81 81 THR H H 1 7.729 0.020 . 1 . . . . 81 Thr H . 26821 1 499 . 1 1 81 81 THR HA H 1 4.806 0.020 . 1 . . . . 81 Thr HA . 26821 1 500 . 1 1 81 81 THR HB H 1 4.202 0.020 . 1 . . . . 81 Thr HB . 26821 1 501 . 1 1 81 81 THR HG21 H 1 1.142 0.020 . 1 . . . . 81 Thr HG2 . 26821 1 502 . 1 1 81 81 THR HG22 H 1 1.142 0.020 . 1 . . . . 81 Thr HG2 . 26821 1 503 . 1 1 81 81 THR HG23 H 1 1.142 0.020 . 1 . . . . 81 Thr HG2 . 26821 1 504 . 1 1 81 81 THR CA C 13 65.859 0.200 . 1 . . . . 81 Thr CA . 26821 1 505 . 1 1 81 81 THR N N 15 115.016 0.200 . 1 . . . . 81 Thr N . 26821 1 506 . 1 1 82 82 ILE H H 1 8.038 0.020 . 1 . . . . 82 Ile H . 26821 1 507 . 1 1 82 82 ILE HA H 1 4.605 0.020 . 1 . . . . 82 Ile HA . 26821 1 508 . 1 1 82 82 ILE HB H 1 2.308 0.020 . 1 . . . . 82 Ile HB . 26821 1 509 . 1 1 82 82 ILE HG12 H 1 1.437 0.020 . 1 . . . . 82 Ile HG12 . 26821 1 510 . 1 1 82 82 ILE HG13 H 1 1.781 0.020 . 1 . . . . 82 Ile HG13 . 26821 1 511 . 1 1 82 82 ILE HG21 H 1 1.158 0.020 . 1 . . . . 82 Ile HG2 . 26821 1 512 . 1 1 82 82 ILE HG22 H 1 1.158 0.020 . 1 . . . . 82 Ile HG2 . 26821 1 513 . 1 1 82 82 ILE HG23 H 1 1.158 0.020 . 1 . . . . 82 Ile HG2 . 26821 1 514 . 1 1 82 82 ILE HD11 H 1 0.944 0.020 . 1 . . . . 82 Ile HD1 . 26821 1 515 . 1 1 82 82 ILE HD12 H 1 0.944 0.020 . 1 . . . . 82 Ile HD1 . 26821 1 516 . 1 1 82 82 ILE HD13 H 1 0.944 0.020 . 1 . . . . 82 Ile HD1 . 26821 1 517 . 1 1 82 82 ILE CA C 13 65.178 0.200 . 1 . . . . 82 Ile CA . 26821 1 518 . 1 1 82 82 ILE CB C 13 37.556 0.200 . 1 . . . . 82 Ile CB . 26821 1 519 . 1 1 82 82 ILE CG1 C 13 28.134 0.200 . 1 . . . . 82 Ile CG1 . 26821 1 520 . 1 1 82 82 ILE CG2 C 13 16.968 0.200 . 1 . . . . 82 Ile CG2 . 26821 1 521 . 1 1 82 82 ILE CD1 C 13 13.091 0.200 . 1 . . . . 82 Ile CD1 . 26821 1 522 . 1 1 82 82 ILE N N 15 123.288 0.200 . 1 . . . . 82 Ile N . 26821 1 523 . 1 1 83 83 THR HA H 1 4.442 0.020 . 1 . . . . 83 Thr HA . 26821 1 524 . 1 1 83 83 THR CA C 13 66.014 0.200 . 1 . . . . 83 Thr CA . 26821 1 525 . 1 1 84 84 ARG H H 1 8.225 0.020 . 1 . . . . 84 Arg H . 26821 1 526 . 1 1 84 84 ARG HA H 1 4.408 0.020 . 1 . . . . 84 Arg HA . 26821 1 527 . 1 1 84 84 ARG HB2 H 1 2.157 0.020 . 1 . . . . 84 Arg HB2 . 26821 1 528 . 1 1 84 84 ARG HG2 H 1 1.797 0.020 . 1 . . . . 84 Arg HG2 . 26821 1 529 . 1 1 84 84 ARG HD2 H 1 3.371 0.020 . 1 . . . . 84 Arg HD2 . 26821 1 530 . 1 1 84 84 ARG CA C 13 59.446 0.200 . 1 . . . . 84 Arg CA . 26821 1 531 . 1 1 84 84 ARG N N 15 121.908 0.200 . 1 . . . . 84 Arg N . 26821 1 532 . 1 1 85 85 GLY H H 1 8.295 0.020 . 1 . . . . 85 Gly H . 26821 1 533 . 1 1 85 85 GLY HA2 H 1 4.049 0.020 . 1 . . . . 85 Gly HA . 26821 1 534 . 1 1 85 85 GLY HA3 H 1 4.049 0.020 . 1 . . . . 85 Gly HA . 26821 1 535 . 1 1 85 85 GLY CA C 13 47.076 0.200 . 1 . . . . 85 Gly CA . 26821 1 536 . 1 1 85 85 GLY N N 15 108.404 0.200 . 1 . . . . 85 Gly N . 26821 1 537 . 1 1 86 86 SER H H 1 8.570 0.020 . 1 . . . . 86 Ser H . 26821 1 538 . 1 1 86 86 SER HA H 1 4.812 0.020 . 1 . . . . 86 Ser HA . 26821 1 539 . 1 1 86 86 SER HB2 H 1 3.823 0.020 . 1 . . . . 86 Ser HB . 26821 1 540 . 1 1 86 86 SER HB3 H 1 3.823 0.020 . 1 . . . . 86 Ser HB . 26821 1 541 . 1 1 86 86 SER CA C 13 61.417 0.200 . 1 . . . . 86 Ser CA . 26821 1 542 . 1 1 86 86 SER CB C 13 63.359 0.200 . 1 . . . . 86 Ser CB . 26821 1 543 . 1 1 86 86 SER N N 15 116.389 0.200 . 1 . . . . 86 Ser N . 26821 1 544 . 1 1 87 87 ASN H H 1 8.739 0.020 . 1 . . . . 87 Asn H . 26821 1 545 . 1 1 87 87 ASN HA H 1 4.821 0.020 . 1 . . . . 87 Asn HA . 26821 1 546 . 1 1 87 87 ASN HB2 H 1 3.102 0.020 . 1 . . . . 87 Asn HB2 . 26821 1 547 . 1 1 87 87 ASN HB3 H 1 2.996 0.020 . 1 . . . . 87 Asn HB3 . 26821 1 548 . 1 1 87 87 ASN CA C 13 55.784 0.200 . 1 . . . . 87 Asn CA . 26821 1 549 . 1 1 87 87 ASN N N 15 119.883 0.200 . 1 . . . . 87 Asn N . 26821 1 550 . 1 1 88 88 SER CA C 13 62.090 0.200 . 1 . . . . 88 Ser CA . 26821 1 551 . 1 1 89 89 LEU H H 1 8.461 0.020 . 1 . . . . 89 Leu H . 26821 1 552 . 1 1 89 89 LEU HA H 1 4.178 0.020 . 1 . . . . 89 Leu HA . 26821 1 553 . 1 1 89 89 LEU HB2 H 1 1.851 0.020 . 1 . . . . 89 Leu HB2 . 26821 1 554 . 1 1 89 89 LEU HD11 H 1 1.061 0.020 . 1 . . . . 89 Leu HD1 . 26821 1 555 . 1 1 89 89 LEU HD12 H 1 1.061 0.020 . 1 . . . . 89 Leu HD1 . 26821 1 556 . 1 1 89 89 LEU HD13 H 1 1.061 0.020 . 1 . . . . 89 Leu HD1 . 26821 1 557 . 1 1 89 89 LEU CA C 13 58.082 0.200 . 1 . . . . 89 Leu CA . 26821 1 558 . 1 1 89 89 LEU CB C 13 42.230 0.200 . 1 . . . . 89 Leu CB . 26821 1 559 . 1 1 89 89 LEU N N 15 124.078 0.200 . 1 . . . . 89 Leu N . 26821 1 560 . 1 1 90 90 LYS H H 1 8.000 0.020 . 1 . . . . 90 Lys H . 26821 1 561 . 1 1 90 90 LYS HA H 1 4.328 0.020 . 1 . . . . 90 Lys HA . 26821 1 562 . 1 1 90 90 LYS HB2 H 1 2.196 0.020 . 1 . . . . 90 Lys HB2 . 26821 1 563 . 1 1 90 90 LYS CA C 13 59.542 0.200 . 1 . . . . 90 Lys CA . 26821 1 564 . 1 1 90 90 LYS CB C 13 32.635 0.200 . 1 . . . . 90 Lys CB . 26821 1 565 . 1 1 90 90 LYS N N 15 118.544 0.200 . 1 . . . . 90 Lys N . 26821 1 566 . 1 1 91 91 ALA H H 1 7.415 0.020 . 1 . . . . 91 Ala H . 26821 1 567 . 1 1 91 91 ALA HA H 1 4.696 0.020 . 1 . . . . 91 Ala HA . 26821 1 568 . 1 1 91 91 ALA HB1 H 1 1.771 0.020 . 1 . . . . 91 Ala HB . 26821 1 569 . 1 1 91 91 ALA HB2 H 1 1.771 0.020 . 1 . . . . 91 Ala HB . 26821 1 570 . 1 1 91 91 ALA HB3 H 1 1.771 0.020 . 1 . . . . 91 Ala HB . 26821 1 571 . 1 1 91 91 ALA CA C 13 52.053 0.200 . 1 . . . . 91 Ala CA . 26821 1 572 . 1 1 91 91 ALA CB C 13 19.361 0.200 . 1 . . . . 91 Ala CB . 26821 1 573 . 1 1 91 91 ALA N N 15 118.701 0.200 . 1 . . . . 91 Ala N . 26821 1 574 . 1 1 92 92 ALA H H 1 7.530 0.020 . 1 . . . . 92 Ala H . 26821 1 575 . 1 1 92 92 ALA HA H 1 4.857 0.020 . 1 . . . . 92 Ala HA . 26821 1 576 . 1 1 92 92 ALA HB1 H 1 2.044 0.020 . 1 . . . . 92 Ala HB . 26821 1 577 . 1 1 92 92 ALA HB2 H 1 2.044 0.020 . 1 . . . . 92 Ala HB . 26821 1 578 . 1 1 92 92 ALA HB3 H 1 2.044 0.020 . 1 . . . . 92 Ala HB . 26821 1 579 . 1 1 92 92 ALA CA C 13 50.745 0.200 . 1 . . . . 92 Ala CA . 26821 1 580 . 1 1 92 92 ALA CB C 13 17.586 0.200 . 1 . . . . 92 Ala CB . 26821 1 581 . 1 1 92 92 ALA N N 15 123.339 0.200 . 1 . . . . 92 Ala N . 26821 1 582 . 1 1 93 93 PRO HA H 1 4.962 0.020 . 1 . . . . 93 Pro HA . 26821 1 583 . 1 1 93 93 PRO HB2 H 1 2.341 0.020 . 1 . . . . 93 Pro HB2 . 26821 1 584 . 1 1 93 93 PRO HB3 H 1 2.865 0.020 . 1 . . . . 93 Pro HB3 . 26821 1 585 . 1 1 93 93 PRO CA C 13 62.925 0.200 . 1 . . . . 93 Pro CA . 26821 1 586 . 1 1 93 93 PRO CB C 13 32.222 0.200 . 1 . . . . 93 Pro CB . 26821 1 587 . 1 1 94 94 VAL H H 1 9.028 0.020 . 1 . . . . 94 Val H . 26821 1 588 . 1 1 94 94 VAL HA H 1 3.968 0.020 . 1 . . . . 94 Val HA . 26821 1 589 . 1 1 94 94 VAL HB H 1 2.468 0.020 . 1 . . . . 94 Val HB . 26821 1 590 . 1 1 94 94 VAL HG11 H 1 1.195 0.020 . 1 . . . . 94 Val HG1 . 26821 1 591 . 1 1 94 94 VAL HG12 H 1 1.195 0.020 . 1 . . . . 94 Val HG1 . 26821 1 592 . 1 1 94 94 VAL HG13 H 1 1.195 0.020 . 1 . . . . 94 Val HG1 . 26821 1 593 . 1 1 94 94 VAL HG21 H 1 0.699 0.020 . 1 . . . . 94 Val HG2 . 26821 1 594 . 1 1 94 94 VAL HG22 H 1 0.699 0.020 . 1 . . . . 94 Val HG2 . 26821 1 595 . 1 1 94 94 VAL HG23 H 1 0.699 0.020 . 1 . . . . 94 Val HG2 . 26821 1 596 . 1 1 94 94 VAL CA C 13 66.491 0.200 . 1 . . . . 94 Val CA . 26821 1 597 . 1 1 94 94 VAL CB C 13 31.437 0.200 . 1 . . . . 94 Val CB . 26821 1 598 . 1 1 94 94 VAL CG1 C 13 20.021 0.200 . 1 . . . . 94 Val CG1 . 26821 1 599 . 1 1 94 94 VAL CG2 C 13 21.869 0.200 . 1 . . . . 94 Val CG2 . 26821 1 600 . 1 1 94 94 VAL N N 15 125.341 0.200 . 1 . . . . 94 Val N . 26821 1 601 . 1 1 95 95 GLU H H 1 9.813 0.020 . 1 . . . . 95 Glu H . 26821 1 602 . 1 1 95 95 GLU HA H 1 4.531 0.020 . 1 . . . . 95 Glu HA . 26821 1 603 . 1 1 95 95 GLU HB2 H 1 2.167 0.020 . 1 . . . . 95 Glu HB2 . 26821 1 604 . 1 1 95 95 GLU HG3 H 1 2.536 0.020 . 1 . . . . 95 Glu HG3 . 26821 1 605 . 1 1 95 95 GLU CA C 13 60.322 0.200 . 1 . . . . 95 Glu CA . 26821 1 606 . 1 1 95 95 GLU CB C 13 28.487 0.200 . 1 . . . . 95 Glu CB . 26821 1 607 . 1 1 95 95 GLU CG C 13 33.421 0.200 . 1 . . . . 95 Glu CG . 26821 1 608 . 1 1 95 95 GLU N N 15 119.004 0.200 . 1 . . . . 95 Glu N . 26821 1 609 . 1 1 96 96 LEU H H 1 7.441 0.020 . 1 . . . . 96 Leu H . 26821 1 610 . 1 1 96 96 LEU HB2 H 1 2.532 0.020 . 1 . . . . 96 Leu HB2 . 26821 1 611 . 1 1 96 96 LEU HG H 1 1.538 0.020 . 1 . . . . 96 Leu HG . 26821 1 612 . 1 1 96 96 LEU HD11 H 1 1.175 0.020 . 1 . . . . 96 Leu HD1 . 26821 1 613 . 1 1 96 96 LEU HD12 H 1 1.175 0.020 . 1 . . . . 96 Leu HD1 . 26821 1 614 . 1 1 96 96 LEU HD13 H 1 1.175 0.020 . 1 . . . . 96 Leu HD1 . 26821 1 615 . 1 1 96 96 LEU HD21 H 1 1.330 0.020 . 1 . . . . 96 Leu HD2 . 26821 1 616 . 1 1 96 96 LEU HD22 H 1 1.330 0.020 . 1 . . . . 96 Leu HD2 . 26821 1 617 . 1 1 96 96 LEU HD23 H 1 1.330 0.020 . 1 . . . . 96 Leu HD2 . 26821 1 618 . 1 1 96 96 LEU CA C 13 57.583 0.200 . 1 . . . . 96 Leu CA . 26821 1 619 . 1 1 96 96 LEU CB C 13 42.330 0.200 . 1 . . . . 96 Leu CB . 26821 1 620 . 1 1 96 96 LEU N N 15 117.503 0.200 . 1 . . . . 96 Leu N . 26821 1 621 . 1 1 97 97 ARG H H 1 8.062 0.020 . 1 . . . . 97 Arg H . 26821 1 622 . 1 1 97 97 ARG HA H 1 4.120 0.020 . 1 . . . . 97 Arg HA . 26821 1 623 . 1 1 97 97 ARG HB2 H 1 2.160 0.020 . 1 . . . . 97 Arg HB2 . 26821 1 624 . 1 1 97 97 ARG CA C 13 61.566 0.200 . 1 . . . . 97 Arg CA . 26821 1 625 . 1 1 97 97 ARG CB C 13 29.927 0.200 . 1 . . . . 97 Arg CB . 26821 1 626 . 1 1 97 97 ARG CG C 13 27.537 0.200 . 1 . . . . 97 Arg CG . 26821 1 627 . 1 1 97 97 ARG CD C 13 42.901 0.200 . 1 . . . . 97 Arg CD . 26821 1 628 . 1 1 97 97 ARG N N 15 119.877 0.200 . 1 . . . . 97 Arg N . 26821 1 629 . 1 1 98 98 GLN H H 1 8.891 0.020 . 1 . . . . 98 Gln H . 26821 1 630 . 1 1 98 98 GLN HA H 1 4.481 0.020 . 1 . . . . 98 Gln HA . 26821 1 631 . 1 1 98 98 GLN HB2 H 1 2.322 0.020 . 1 . . . . 98 Gln HB2 . 26821 1 632 . 1 1 98 98 GLN CA C 13 59.230 0.200 . 1 . . . . 98 Gln CA . 26821 1 633 . 1 1 98 98 GLN CB C 13 28.538 0.200 . 1 . . . . 98 Gln CB . 26821 1 634 . 1 1 98 98 GLN CG C 13 35.492 0.200 . 1 . . . . 98 Gln CG . 26821 1 635 . 1 1 98 98 GLN N N 15 116.218 0.200 . 1 . . . . 98 Gln N . 26821 1 636 . 1 1 99 99 TRP H H 1 7.637 0.020 . 1 . . . . 99 Trp H . 26821 1 637 . 1 1 99 99 TRP HA H 1 4.639 0.020 . 1 . . . . 99 Trp HA . 26821 1 638 . 1 1 99 99 TRP HE1 H 1 9.902 0.020 . 1 . . . . 99 Trp HE1 . 26821 1 639 . 1 1 99 99 TRP CA C 13 62.192 0.200 . 1 . . . . 99 Trp CA . 26821 1 640 . 1 1 99 99 TRP CB C 13 28.577 0.200 . 1 . . . . 99 Trp CB . 26821 1 641 . 1 1 99 99 TRP N N 15 121.543 0.200 . 1 . . . . 99 Trp N . 26821 1 642 . 1 1 99 99 TRP NE1 N 15 129.290 0.200 . 1 . . . . 99 Trp NE1 . 26821 1 643 . 1 1 100 100 LEU H H 1 9.023 0.020 . 1 . . . . 100 Leu H . 26821 1 644 . 1 1 100 100 LEU HA H 1 3.777 0.020 . 1 . . . . 100 Leu HA . 26821 1 645 . 1 1 100 100 LEU HB2 H 1 2.187 0.020 . 1 . . . . 100 Leu HB2 . 26821 1 646 . 1 1 100 100 LEU CA C 13 57.904 0.200 . 1 . . . . 100 Leu CA . 26821 1 647 . 1 1 100 100 LEU CB C 13 42.807 0.200 . 1 . . . . 100 Leu CB . 26821 1 648 . 1 1 100 100 LEU N N 15 117.464 0.200 . 1 . . . . 100 Leu N . 26821 1 649 . 1 1 101 101 GLU H H 1 8.190 0.020 . 1 . . . . 101 Glu H . 26821 1 650 . 1 1 101 101 GLU HA H 1 4.009 0.020 . 1 . . . . 101 Glu HA . 26821 1 651 . 1 1 101 101 GLU HB2 H 1 2.390 0.020 . 1 . . . . 101 Glu HB2 . 26821 1 652 . 1 1 101 101 GLU HG2 H 1 2.726 0.020 . 1 . . . . 101 Glu HG2 . 26821 1 653 . 1 1 101 101 GLU CA C 13 60.390 0.200 . 1 . . . . 101 Glu CA . 26821 1 654 . 1 1 101 101 GLU CB C 13 29.312 0.200 . 1 . . . . 101 Glu CB . 26821 1 655 . 1 1 101 101 GLU CG C 13 33.258 0.200 . 1 . . . . 101 Glu CG . 26821 1 656 . 1 1 101 101 GLU N N 15 117.482 0.200 . 1 . . . . 101 Glu N . 26821 1 657 . 1 1 102 102 GLU H H 1 7.591 0.020 . 1 . . . . 102 Glu H . 26821 1 658 . 1 1 102 102 GLU HA H 1 4.232 0.020 . 1 . . . . 102 Glu HA . 26821 1 659 . 1 1 102 102 GLU HB2 H 1 2.604 0.020 . 1 . . . . 102 Glu HB . 26821 1 660 . 1 1 102 102 GLU HB3 H 1 2.604 0.020 . 1 . . . . 102 Glu HB . 26821 1 661 . 1 1 102 102 GLU HG2 H 1 2.505 0.020 . 1 . . . . 102 Glu HG2 . 26821 1 662 . 1 1 102 102 GLU CA C 13 59.294 0.200 . 1 . . . . 102 Glu CA . 26821 1 663 . 1 1 102 102 GLU CB C 13 29.610 0.200 . 1 . . . . 102 Glu CB . 26821 1 664 . 1 1 102 102 GLU CG C 13 33.149 0.200 . 1 . . . . 102 Glu CG . 26821 1 665 . 1 1 102 102 GLU N N 15 118.416 0.200 . 1 . . . . 102 Glu N . 26821 1 666 . 1 1 103 103 VAL H H 1 8.132 0.020 . 1 . . . . 103 Val H . 26821 1 667 . 1 1 103 103 VAL HA H 1 4.043 0.020 . 1 . . . . 103 Val HA . 26821 1 668 . 1 1 103 103 VAL HB H 1 1.590 0.020 . 1 . . . . 103 Val HB . 26821 1 669 . 1 1 103 103 VAL HG11 H 1 0.089 0.020 . 1 . . . . 103 Val HG1 . 26821 1 670 . 1 1 103 103 VAL HG12 H 1 0.089 0.020 . 1 . . . . 103 Val HG1 . 26821 1 671 . 1 1 103 103 VAL HG13 H 1 0.089 0.020 . 1 . . . . 103 Val HG1 . 26821 1 672 . 1 1 103 103 VAL HG21 H 1 0.483 0.020 . 1 . . . . 103 Val HG2 . 26821 1 673 . 1 1 103 103 VAL HG22 H 1 0.483 0.020 . 1 . . . . 103 Val HG2 . 26821 1 674 . 1 1 103 103 VAL HG23 H 1 0.483 0.020 . 1 . . . . 103 Val HG2 . 26821 1 675 . 1 1 103 103 VAL CA C 13 64.577 0.200 . 1 . . . . 103 Val CA . 26821 1 676 . 1 1 103 103 VAL CB C 13 32.029 0.200 . 1 . . . . 103 Val CB . 26821 1 677 . 1 1 103 103 VAL CG1 C 13 18.929 0.200 . 1 . . . . 103 Val CG1 . 26821 1 678 . 1 1 103 103 VAL CG2 C 13 20.354 0.200 . 1 . . . . 103 Val CG2 . 26821 1 679 . 1 1 103 103 VAL N N 15 113.381 0.200 . 1 . . . . 103 Val N . 26821 1 680 . 1 1 104 104 LEU H H 1 8.547 0.020 . 1 . . . . 104 Leu H . 26821 1 681 . 1 1 104 104 LEU HA H 1 4.488 0.020 . 1 . . . . 104 Leu HA . 26821 1 682 . 1 1 104 104 LEU HB2 H 1 2.048 0.020 . 1 . . . . 104 Leu HB2 . 26821 1 683 . 1 1 104 104 LEU HG H 1 1.506 0.020 . 1 . . . . 104 Leu HG . 26821 1 684 . 1 1 104 104 LEU HD11 H 1 0.923 0.020 . 1 . . . . 104 Leu HD1 . 26821 1 685 . 1 1 104 104 LEU HD12 H 1 0.923 0.020 . 1 . . . . 104 Leu HD1 . 26821 1 686 . 1 1 104 104 LEU HD13 H 1 0.923 0.020 . 1 . . . . 104 Leu HD1 . 26821 1 687 . 1 1 104 104 LEU HD21 H 1 1.038 0.020 . 1 . . . . 104 Leu HD2 . 26821 1 688 . 1 1 104 104 LEU HD22 H 1 1.038 0.020 . 1 . . . . 104 Leu HD2 . 26821 1 689 . 1 1 104 104 LEU HD23 H 1 1.038 0.020 . 1 . . . . 104 Leu HD2 . 26821 1 690 . 1 1 104 104 LEU CA C 13 56.333 0.200 . 1 . . . . 104 Leu CA . 26821 1 691 . 1 1 104 104 LEU CB C 13 42.435 0.200 . 1 . . . . 104 Leu CB . 26821 1 692 . 1 1 104 104 LEU N N 15 117.544 0.200 . 1 . . . . 104 Leu N . 26821 1 693 . 1 1 105 105 LEU H H 1 7.207 0.020 . 1 . . . . 105 Leu H . 26821 1 694 . 1 1 105 105 LEU HA H 1 4.829 0.020 . 1 . . . . 105 Leu HA . 26821 1 695 . 1 1 105 105 LEU HB2 H 1 2.378 0.020 . 1 . . . . 105 Leu HB2 . 26821 1 696 . 1 1 105 105 LEU HB3 H 1 2.055 0.020 . 1 . . . . 105 Leu HB3 . 26821 1 697 . 1 1 105 105 LEU HG H 1 1.513 0.020 . 1 . . . . 105 Leu HG . 26821 1 698 . 1 1 105 105 LEU HD11 H 1 1.003 0.020 . 1 . . . . 105 Leu HD1 . 26821 1 699 . 1 1 105 105 LEU HD12 H 1 1.003 0.020 . 1 . . . . 105 Leu HD1 . 26821 1 700 . 1 1 105 105 LEU HD13 H 1 1.003 0.020 . 1 . . . . 105 Leu HD1 . 26821 1 701 . 1 1 105 105 LEU CA C 13 55.349 0.200 . 1 . . . . 105 Leu CA . 26821 1 702 . 1 1 105 105 LEU CB C 13 41.331 0.200 . 1 . . . . 105 Leu CB . 26821 1 703 . 1 1 105 105 LEU N N 15 115.330 0.200 . 1 . . . . 105 Leu N . 26821 1 704 . 1 1 106 106 LYS H H 1 7.367 0.020 . 1 . . . . 106 Lys H . 26821 1 705 . 1 1 106 106 LYS HA H 1 4.672 0.020 . 1 . . . . 106 Lys HA . 26821 1 706 . 1 1 106 106 LYS HB2 H 1 2.174 0.020 . 1 . . . . 106 Lys HB2 . 26821 1 707 . 1 1 106 106 LYS HG2 H 1 1.552 0.020 . 1 . . . . 106 Lys HG2 . 26821 1 708 . 1 1 106 106 LYS HD2 H 1 1.836 0.020 . 1 . . . . 106 Lys HD2 . 26821 1 709 . 1 1 106 106 LYS CA C 13 56.669 0.200 . 1 . . . . 106 Lys CA . 26821 1 710 . 1 1 106 106 LYS CB C 13 32.685 0.200 . 1 . . . . 106 Lys CB . 26821 1 711 . 1 1 106 106 LYS CG C 13 24.111 0.200 . 1 . . . . 106 Lys CG . 26821 1 712 . 1 1 106 106 LYS CD C 13 28.627 0.200 . 1 . . . . 106 Lys CD . 26821 1 713 . 1 1 106 106 LYS CE C 13 41.675 0.200 . 1 . . . . 106 Lys CE . 26821 1 714 . 1 1 106 106 LYS N N 15 119.644 0.200 . 1 . . . . 106 Lys N . 26821 1 715 . 1 1 107 107 SER H H 1 8.339 0.020 . 1 . . . . 107 Ser H . 26821 1 716 . 1 1 107 107 SER HA H 1 4.867 0.020 . 1 . . . . 107 Ser HA . 26821 1 717 . 1 1 107 107 SER HB2 H 1 4.177 0.020 . 1 . . . . 107 Ser HB2 . 26821 1 718 . 1 1 107 107 SER CA C 13 58.480 0.200 . 1 . . . . 107 Ser CA . 26821 1 719 . 1 1 107 107 SER CB C 13 64.755 0.200 . 1 . . . . 107 Ser CB . 26821 1 720 . 1 1 107 107 SER N N 15 117.538 0.200 . 1 . . . . 107 Ser N . 26821 1 721 . 1 1 108 108 ASP H H 1 8.138 0.020 . 1 . . . . 108 Asp H . 26821 1 722 . 1 1 108 108 ASP HB2 H 1 2.913 0.020 . 1 . . . . 108 Asp HB2 . 26821 1 723 . 1 1 108 108 ASP CA C 13 56.167 0.200 . 1 . . . . 108 Asp CA . 26821 1 724 . 1 1 108 108 ASP CB C 13 42.484 0.200 . 1 . . . . 108 Asp CB . 26821 1 725 . 1 1 108 108 ASP N N 15 127.990 0.200 . 1 . . . . 108 Asp N . 26821 1 stop_ save_