data_27585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27585 _Entry.Title ; Backbone 1H, 15N, 13C chemical shift assignments for MAK33 EV-CH2-SK antibody domain extended variant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-23 _Entry.Accession_date 2018-08-23 _Entry.Last_release_date 2018-08-23 _Entry.Original_release_date 2018-08-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'NMR data corresponding to publication with title "The role of C-terminal residues for the stability of a murine IgG CH2".' _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 Benedikt Weber . . . . 27585 2 Carolin Berner . . . . 27585 3 Gina Feind . . . . 27585 4 Johannes Buchner . . . . 27585 5 Matthias Brandl . J. . . 27585 6 Tejaswini Pradhan . . . . 27585 7 Bernd Reif . . . . 27585 8 'Maria Daniela' 'Pulido Cendales' . . . . 27585 9 Martin Zacharias . . . . 27585 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Buchner group; CIPSM/TUM' . 27585 2 . 'Reif group; CIPSM/TUM' . 27585 3 . 'Zacharias group; CIPSM/TUM' . 27585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 150 27585 '15N chemical shifts' 69 27585 '1H chemical shifts' 69 27585 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 . . 2019-01-04 2018-08-23 update BMRB 'update entry citation' 27585 1 . . 2018-09-18 2018-08-23 original author 'original release' 27585 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27584 'MAK33 CH2 antibody domain, wild type' 27585 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27585 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.005475 _Citation.PubMed_ID 30228183 _Citation.Full_citation . _Citation.Title ; A single residue switch reveals principles of antibody domain integrity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 293 _Citation.Journal_issue 44 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 17107 _Citation.Page_last 17118 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Benedikt Weber B. . . . 27585 1 2 Matthias Brandl M. J. . . 27585 1 3 'Maria Daniela' 'Pulido Cendales' M. D. . . 27585 1 4 Carolin Berner C. . . . 27585 1 5 Tejaswini Pradhan T. . . . 27585 1 6 'Gina Maria' Feind G. M. . . 27585 1 7 Martin Zacharias M. . . . 27585 1 8 Bernd Reif B. . . . 27585 1 9 Johannes Buchner J. . . . 27585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27585 _Assembly.ID 1 _Assembly.Name EV-CH2-SK _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 EV-CH2-SK 1 $EV-CH2-SK A . yes native no no . . . 27585 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 86 86 SG . . . . . . . . . . . . 27585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EV-CH2-SK _Entity.Sf_category entity _Entity.Sf_framecode EV-CH2-SK _Entity.Entry_ID 27585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EV-CH2-SK _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 ; EVSSVFIFPPKPKDVLTITL TPKVTCVVVDISKDDPEVQF SWFVDDVEVHTAQTQPREEQ FNSTFRSVSELPIMHQDWLN GKEFKCRVNSAAFPAPIEKT ISK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; CH2 domain with N-terminal EV and C-terminal SK extensions that are both part of the native linker sequences to the neighboring domains. ; _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 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'CH2 domain of murine antibody MAK33' _Entity.Mutation ; N-terminal EV extension C-terminal SK extension ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLU . 27585 1 2 . VAL . 27585 1 3 . SER . 27585 1 4 . SER . 27585 1 5 . VAL . 27585 1 6 . PHE . 27585 1 7 . ILE . 27585 1 8 . PHE . 27585 1 9 . PRO . 27585 1 10 . PRO . 27585 1 11 . LYS . 27585 1 12 . PRO . 27585 1 13 . LYS . 27585 1 14 . ASP . 27585 1 15 . VAL . 27585 1 16 . LEU . 27585 1 17 . THR . 27585 1 18 . ILE . 27585 1 19 . THR . 27585 1 20 . LEU . 27585 1 21 . THR . 27585 1 22 . PRO . 27585 1 23 . LYS . 27585 1 24 . VAL . 27585 1 25 . THR . 27585 1 26 . CYS . 27585 1 27 . VAL . 27585 1 28 . VAL . 27585 1 29 . VAL . 27585 1 30 . ASP . 27585 1 31 . ILE . 27585 1 32 . SER . 27585 1 33 . LYS . 27585 1 34 . ASP . 27585 1 35 . ASP . 27585 1 36 . PRO . 27585 1 37 . GLU . 27585 1 38 . VAL . 27585 1 39 . GLN . 27585 1 40 . PHE . 27585 1 41 . SER . 27585 1 42 . TRP . 27585 1 43 . PHE . 27585 1 44 . VAL . 27585 1 45 . ASP . 27585 1 46 . ASP . 27585 1 47 . VAL . 27585 1 48 . GLU . 27585 1 49 . VAL . 27585 1 50 . HIS . 27585 1 51 . THR . 27585 1 52 . ALA . 27585 1 53 . GLN . 27585 1 54 . THR . 27585 1 55 . GLN . 27585 1 56 . PRO . 27585 1 57 . ARG . 27585 1 58 . GLU . 27585 1 59 . GLU . 27585 1 60 . GLN . 27585 1 61 . PHE . 27585 1 62 . ASN . 27585 1 63 . SER . 27585 1 64 . THR . 27585 1 65 . PHE . 27585 1 66 . ARG . 27585 1 67 . SER . 27585 1 68 . VAL . 27585 1 69 . SER . 27585 1 70 . GLU . 27585 1 71 . LEU . 27585 1 72 . PRO . 27585 1 73 . ILE . 27585 1 74 . MET . 27585 1 75 . HIS . 27585 1 76 . GLN . 27585 1 77 . ASP . 27585 1 78 . TRP . 27585 1 79 . LEU . 27585 1 80 . ASN . 27585 1 81 . GLY . 27585 1 82 . LYS . 27585 1 83 . GLU . 27585 1 84 . PHE . 27585 1 85 . LYS . 27585 1 86 . CYS . 27585 1 87 . ARG . 27585 1 88 . VAL . 27585 1 89 . ASN . 27585 1 90 . SER . 27585 1 91 . ALA . 27585 1 92 . ALA . 27585 1 93 . PHE . 27585 1 94 . PRO . 27585 1 95 . ALA . 27585 1 96 . PRO . 27585 1 97 . ILE . 27585 1 98 . GLU . 27585 1 99 . LYS . 27585 1 100 . THR . 27585 1 101 . ILE . 27585 1 102 . SER . 27585 1 103 . LYS . 27585 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 . GLU 1 1 27585 1 . VAL 2 2 27585 1 . SER 3 3 27585 1 . SER 4 4 27585 1 . VAL 5 5 27585 1 . PHE 6 6 27585 1 . ILE 7 7 27585 1 . PHE 8 8 27585 1 . PRO 9 9 27585 1 . PRO 10 10 27585 1 . LYS 11 11 27585 1 . PRO 12 12 27585 1 . LYS 13 13 27585 1 . ASP 14 14 27585 1 . VAL 15 15 27585 1 . LEU 16 16 27585 1 . THR 17 17 27585 1 . ILE 18 18 27585 1 . THR 19 19 27585 1 . LEU 20 20 27585 1 . THR 21 21 27585 1 . PRO 22 22 27585 1 . LYS 23 23 27585 1 . VAL 24 24 27585 1 . THR 25 25 27585 1 . CYS 26 26 27585 1 . VAL 27 27 27585 1 . VAL 28 28 27585 1 . VAL 29 29 27585 1 . ASP 30 30 27585 1 . ILE 31 31 27585 1 . SER 32 32 27585 1 . LYS 33 33 27585 1 . ASP 34 34 27585 1 . ASP 35 35 27585 1 . PRO 36 36 27585 1 . GLU 37 37 27585 1 . VAL 38 38 27585 1 . GLN 39 39 27585 1 . PHE 40 40 27585 1 . SER 41 41 27585 1 . TRP 42 42 27585 1 . PHE 43 43 27585 1 . VAL 44 44 27585 1 . ASP 45 45 27585 1 . ASP 46 46 27585 1 . VAL 47 47 27585 1 . GLU 48 48 27585 1 . VAL 49 49 27585 1 . HIS 50 50 27585 1 . THR 51 51 27585 1 . ALA 52 52 27585 1 . GLN 53 53 27585 1 . THR 54 54 27585 1 . GLN 55 55 27585 1 . PRO 56 56 27585 1 . ARG 57 57 27585 1 . GLU 58 58 27585 1 . GLU 59 59 27585 1 . GLN 60 60 27585 1 . PHE 61 61 27585 1 . ASN 62 62 27585 1 . SER 63 63 27585 1 . THR 64 64 27585 1 . PHE 65 65 27585 1 . ARG 66 66 27585 1 . SER 67 67 27585 1 . VAL 68 68 27585 1 . SER 69 69 27585 1 . GLU 70 70 27585 1 . LEU 71 71 27585 1 . PRO 72 72 27585 1 . ILE 73 73 27585 1 . MET 74 74 27585 1 . HIS 75 75 27585 1 . GLN 76 76 27585 1 . ASP 77 77 27585 1 . TRP 78 78 27585 1 . LEU 79 79 27585 1 . ASN 80 80 27585 1 . GLY 81 81 27585 1 . LYS 82 82 27585 1 . GLU 83 83 27585 1 . PHE 84 84 27585 1 . LYS 85 85 27585 1 . CYS 86 86 27585 1 . ARG 87 87 27585 1 . VAL 88 88 27585 1 . ASN 89 89 27585 1 . SER 90 90 27585 1 . ALA 91 91 27585 1 . ALA 92 92 27585 1 . PHE 93 93 27585 1 . PRO 94 94 27585 1 . ALA 95 95 27585 1 . PRO 96 96 27585 1 . ILE 97 97 27585 1 . GLU 98 98 27585 1 . LYS 99 99 27585 1 . THR 100 100 27585 1 . ILE 101 101 27585 1 . SER 102 102 27585 1 . LYS 103 103 27585 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 27585 _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 $EV-CH2-SK . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . 'MAK33 CH2 domain with additional linker residues' 27585 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 27585 _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 $EV-CH2-SK . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28b . . . 27585 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27585 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; EV-CH2-SK in 90%/10% H2O/D2O 13C/15N labeled in PBS pH ; _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 EV-CH2-SK '[U-98% 13C; U-98% 15N]' . . 1 $EV-CH2-SK . . 500 . . uM 30 . . . 27585 1 2 'sodium phosphate' 'natural abundance' . . . . . . 9.1 . . mM . . . . 27585 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.6 . . mM . . . . 27585 1 4 'sodium chloride' 'natural abundance' . . . . . . 125 . . mM . . . . 27585 1 5 'potassium chloride' 'natural abundance' . . . . . . 2.5 . . mM . . . . 27585 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 27585 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 90% H2O/10% D2O PBS pH 7.4 162 mM ionic strength before D2O addition ; 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' 148 . mM 27585 1 pH 7.4 . pH 27585 1 pressure 1 . atm 27585 1 temperature 298 . K 27585 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 27585 _Software.ID 1 _Software.Type . _Software.Name CCPNMR_Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27585 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27585 1 'peak picking' 27585 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27585 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27585 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27585 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500_MHz _NMR_spectrometer.Entry_ID 27585 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 27585 _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 1 500_MHz Bruker Avance . 500 . . . 27585 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 27585 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 27585 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 27585 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 27585 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 27585 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shifts referenced to TMS' 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 TMS 'methyl protons' . . . . ppm 0 external indirect 0.2514502001 . . . . . 27585 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 27585 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329120 . . . . . 27585 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 27585 _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' . . . 27585 1 2 '3D HNCA' . . . 27585 1 3 '3D HNCACB' . . . 27585 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CCPNMR_Analysis . . 27585 1 2 $TOPSPIN . . 27585 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 VAL CA C 13 58.048 0.076 . 1 . . . . . 5 VAL CA . 27585 1 2 . 1 1 5 5 VAL CB C 13 30.920 0.000 . 1 . . . . . 5 VAL CB . 27585 1 3 . 1 1 6 6 PHE H H 1 9.420 0.005 . 1 . . . . . 6 PHE H . 27585 1 4 . 1 1 6 6 PHE CA C 13 53.255 0.084 . 1 . . . . . 6 PHE CA . 27585 1 5 . 1 1 6 6 PHE N N 15 125.207 0.011 . 1 . . . . . 6 PHE N . 27585 1 6 . 1 1 7 7 ILE H H 1 8.238 0.002 . 1 . . . . . 7 ILE H . 27585 1 7 . 1 1 7 7 ILE CA C 13 55.846 0.087 . 1 . . . . . 7 ILE CA . 27585 1 8 . 1 1 7 7 ILE CB C 13 40.660 0.195 . 1 . . . . . 7 ILE CB . 27585 1 9 . 1 1 7 7 ILE N N 15 120.078 0.030 . 1 . . . . . 7 ILE N . 27585 1 10 . 1 1 8 8 PHE H H 1 9.222 0.003 . 1 . . . . . 8 PHE H . 27585 1 11 . 1 1 8 8 PHE CA C 13 51.683 0.061 . 1 . . . . . 8 PHE CA . 27585 1 12 . 1 1 8 8 PHE CB C 13 38.402 0.000 . 1 . . . . . 8 PHE CB . 27585 1 13 . 1 1 8 8 PHE N N 15 124.202 0.031 . 1 . . . . . 8 PHE N . 27585 1 14 . 1 1 12 12 PRO CA C 13 62.957 0.062 . 1 . . . . . 12 PRO CA . 27585 1 15 . 1 1 13 13 LYS H H 1 8.256 0.003 . 1 . . . . . 13 LYS H . 27585 1 16 . 1 1 13 13 LYS CA C 13 56.292 0.037 . 1 . . . . . 13 LYS CA . 27585 1 17 . 1 1 13 13 LYS CB C 13 29.634 0.000 . 1 . . . . . 13 LYS CB . 27585 1 18 . 1 1 13 13 LYS N N 15 114.505 0.030 . 1 . . . . . 13 LYS N . 27585 1 19 . 1 1 14 14 ASP H H 1 7.135 0.004 . 1 . . . . . 14 ASP H . 27585 1 20 . 1 1 14 14 ASP CA C 13 54.026 0.043 . 1 . . . . . 14 ASP CA . 27585 1 21 . 1 1 14 14 ASP CB C 13 37.621 0.000 . 1 . . . . . 14 ASP CB . 27585 1 22 . 1 1 14 14 ASP N N 15 119.081 0.016 . 1 . . . . . 14 ASP N . 27585 1 23 . 1 1 15 15 VAL H H 1 6.988 0.003 . 1 . . . . . 15 VAL H . 27585 1 24 . 1 1 15 15 VAL CA C 13 62.202 0.037 . 1 . . . . . 15 VAL CA . 27585 1 25 . 1 1 15 15 VAL CB C 13 29.386 0.002 . 1 . . . . . 15 VAL CB . 27585 1 26 . 1 1 15 15 VAL N N 15 114.056 0.018 . 1 . . . . . 15 VAL N . 27585 1 27 . 1 1 16 16 LEU H H 1 7.349 0.004 . 1 . . . . . 16 LEU H . 27585 1 28 . 1 1 16 16 LEU CA C 13 52.846 0.026 . 1 . . . . . 16 LEU CA . 27585 1 29 . 1 1 16 16 LEU CB C 13 40.355 0.000 . 1 . . . . . 16 LEU CB . 27585 1 30 . 1 1 16 16 LEU N N 15 115.798 0.020 . 1 . . . . . 16 LEU N . 27585 1 31 . 1 1 17 17 THR H H 1 7.216 0.003 . 1 . . . . . 17 THR H . 27585 1 32 . 1 1 17 17 THR CA C 13 58.771 0.160 . 1 . . . . . 17 THR CA . 27585 1 33 . 1 1 17 17 THR CB C 13 66.423 0.000 . 1 . . . . . 17 THR CB . 27585 1 34 . 1 1 17 17 THR N N 15 115.695 0.023 . 1 . . . . . 17 THR N . 27585 1 35 . 1 1 18 18 ILE H H 1 8.433 0.006 . 1 . . . . . 18 ILE H . 27585 1 36 . 1 1 18 18 ILE CA C 13 60.017 0.019 . 1 . . . . . 18 ILE CA . 27585 1 37 . 1 1 18 18 ILE N N 15 125.224 0.031 . 1 . . . . . 18 ILE N . 27585 1 38 . 1 1 19 19 THR H H 1 6.953 0.003 . 1 . . . . . 19 THR H . 27585 1 39 . 1 1 19 19 THR CA C 13 59.173 0.113 . 1 . . . . . 19 THR CA . 27585 1 40 . 1 1 19 19 THR CB C 13 65.840 0.100 . 1 . . . . . 19 THR CB . 27585 1 41 . 1 1 19 19 THR N N 15 107.191 0.026 . 1 . . . . . 19 THR N . 27585 1 42 . 1 1 20 20 LEU H H 1 7.715 0.005 . 1 . . . . . 20 LEU H . 27585 1 43 . 1 1 20 20 LEU CA C 13 51.153 0.096 . 1 . . . . . 20 LEU CA . 27585 1 44 . 1 1 20 20 LEU CB C 13 39.747 0.002 . 1 . . . . . 20 LEU CB . 27585 1 45 . 1 1 20 20 LEU N N 15 123.532 0.013 . 1 . . . . . 20 LEU N . 27585 1 46 . 1 1 21 21 THR H H 1 8.256 0.003 . 1 . . . . . 21 THR H . 27585 1 47 . 1 1 21 21 THR CA C 13 56.497 0.063 . 1 . . . . . 21 THR CA . 27585 1 48 . 1 1 21 21 THR CB C 13 67.560 0.000 . 1 . . . . . 21 THR CB . 27585 1 49 . 1 1 21 21 THR N N 15 115.368 0.027 . 1 . . . . . 21 THR N . 27585 1 50 . 1 1 22 22 PRO CA C 13 58.666 0.079 . 1 . . . . . 22 PRO CA . 27585 1 51 . 1 1 22 22 PRO CB C 13 28.702 0.000 . 1 . . . . . 22 PRO CB . 27585 1 52 . 1 1 23 23 LYS H H 1 8.058 0.004 . 1 . . . . . 23 LYS H . 27585 1 53 . 1 1 23 23 LYS CA C 13 51.407 0.053 . 1 . . . . . 23 LYS CA . 27585 1 54 . 1 1 23 23 LYS CB C 13 33.166 0.076 . 1 . . . . . 23 LYS CB . 27585 1 55 . 1 1 23 23 LYS N N 15 117.799 0.019 . 1 . . . . . 23 LYS N . 27585 1 56 . 1 1 24 24 VAL H H 1 8.056 0.004 . 1 . . . . . 24 VAL H . 27585 1 57 . 1 1 24 24 VAL CA C 13 58.600 0.051 . 1 . . . . . 24 VAL CA . 27585 1 58 . 1 1 24 24 VAL CB C 13 30.268 0.000 . 1 . . . . . 24 VAL CB . 27585 1 59 . 1 1 24 24 VAL N N 15 121.851 0.019 . 1 . . . . . 24 VAL N . 27585 1 60 . 1 1 25 25 THR H H 1 7.951 0.004 . 1 . . . . . 25 THR H . 27585 1 61 . 1 1 25 25 THR CA C 13 59.475 0.098 . 1 . . . . . 25 THR CA . 27585 1 62 . 1 1 25 25 THR CB C 13 68.264 0.034 . 1 . . . . . 25 THR CB . 27585 1 63 . 1 1 25 25 THR N N 15 120.426 0.013 . 1 . . . . . 25 THR N . 27585 1 64 . 1 1 26 26 CYS H H 1 9.763 0.004 . 1 . . . . . 26 CYS H . 27585 1 65 . 1 1 26 26 CYS CA C 13 51.108 0.116 . 1 . . . . . 26 CYS CA . 27585 1 66 . 1 1 26 26 CYS CB C 13 42.519 0.075 . 1 . . . . . 26 CYS CB . 27585 1 67 . 1 1 26 26 CYS N N 15 127.722 0.031 . 1 . . . . . 26 CYS N . 27585 1 68 . 1 1 27 27 VAL H H 1 9.410 0.003 . 1 . . . . . 27 VAL H . 27585 1 69 . 1 1 27 27 VAL CA C 13 58.099 0.027 . 1 . . . . . 27 VAL CA . 27585 1 70 . 1 1 27 27 VAL CB C 13 34.061 0.073 . 1 . . . . . 27 VAL CB . 27585 1 71 . 1 1 27 27 VAL N N 15 124.831 0.027 . 1 . . . . . 27 VAL N . 27585 1 72 . 1 1 28 28 VAL H H 1 9.164 0.007 . 1 . . . . . 28 VAL H . 27585 1 73 . 1 1 28 28 VAL CA C 13 58.247 0.009 . 1 . . . . . 28 VAL CA . 27585 1 74 . 1 1 28 28 VAL CB C 13 31.679 0.000 . 1 . . . . . 28 VAL CB . 27585 1 75 . 1 1 28 28 VAL N N 15 126.038 0.013 . 1 . . . . . 28 VAL N . 27585 1 76 . 1 1 34 34 ASP H H 1 7.989 0.000 . 1 . . . . . 34 ASP H . 27585 1 77 . 1 1 34 34 ASP N N 15 115.146 0.000 . 1 . . . . . 34 ASP N . 27585 1 78 . 1 1 35 35 ASP H H 1 7.484 0.002 . 1 . . . . . 35 ASP H . 27585 1 79 . 1 1 35 35 ASP CA C 13 50.814 0.076 . 1 . . . . . 35 ASP CA . 27585 1 80 . 1 1 35 35 ASP CB C 13 36.953 0.000 . 1 . . . . . 35 ASP CB . 27585 1 81 . 1 1 35 35 ASP N N 15 122.442 0.023 . 1 . . . . . 35 ASP N . 27585 1 82 . 1 1 38 38 VAL CA C 13 58.790 0.059 . 1 . . . . . 38 VAL CA . 27585 1 83 . 1 1 38 38 VAL CB C 13 29.462 0.000 . 1 . . . . . 38 VAL CB . 27585 1 84 . 1 1 39 39 GLN H H 1 8.537 0.001 . 1 . . . . . 39 GLN H . 27585 1 85 . 1 1 39 39 GLN CA C 13 51.732 0.068 . 1 . . . . . 39 GLN CA . 27585 1 86 . 1 1 39 39 GLN CB C 13 28.623 0.000 . 1 . . . . . 39 GLN CB . 27585 1 87 . 1 1 39 39 GLN N N 15 122.287 0.016 . 1 . . . . . 39 GLN N . 27585 1 88 . 1 1 40 40 PHE H H 1 8.911 0.002 . 1 . . . . . 40 PHE H . 27585 1 89 . 1 1 40 40 PHE CA C 13 55.016 0.098 . 1 . . . . . 40 PHE CA . 27585 1 90 . 1 1 40 40 PHE CB C 13 38.858 0.005 . 1 . . . . . 40 PHE CB . 27585 1 91 . 1 1 40 40 PHE N N 15 123.319 0.023 . 1 . . . . . 40 PHE N . 27585 1 92 . 1 1 41 41 SER H H 1 9.278 0.002 . 1 . . . . . 41 SER H . 27585 1 93 . 1 1 41 41 SER CA C 13 54.953 0.050 . 1 . . . . . 41 SER CA . 27585 1 94 . 1 1 41 41 SER CB C 13 62.550 0.006 . 1 . . . . . 41 SER CB . 27585 1 95 . 1 1 41 41 SER N N 15 119.403 0.016 . 1 . . . . . 41 SER N . 27585 1 96 . 1 1 42 42 TRP H H 1 8.616 0.006 . 1 . . . . . 42 TRP H . 27585 1 97 . 1 1 42 42 TRP CA C 13 53.238 0.066 . 1 . . . . . 42 TRP CA . 27585 1 98 . 1 1 42 42 TRP CB C 13 32.749 0.066 . 1 . . . . . 42 TRP CB . 27585 1 99 . 1 1 42 42 TRP N N 15 123.064 0.032 . 1 . . . . . 42 TRP N . 27585 1 100 . 1 1 43 43 PHE H H 1 9.294 0.003 . 1 . . . . . 43 PHE H . 27585 1 101 . 1 1 43 43 PHE CA C 13 53.056 0.067 . 1 . . . . . 43 PHE CA . 27585 1 102 . 1 1 43 43 PHE CB C 13 40.668 0.071 . 1 . . . . . 43 PHE CB . 27585 1 103 . 1 1 43 43 PHE N N 15 116.707 0.020 . 1 . . . . . 43 PHE N . 27585 1 104 . 1 1 44 44 VAL H H 1 8.793 0.006 . 1 . . . . . 44 VAL H . 27585 1 105 . 1 1 44 44 VAL CA C 13 58.761 0.049 . 1 . . . . . 44 VAL CA . 27585 1 106 . 1 1 44 44 VAL CB C 13 30.261 0.022 . 1 . . . . . 44 VAL CB . 27585 1 107 . 1 1 44 44 VAL N N 15 121.576 0.026 . 1 . . . . . 44 VAL N . 27585 1 108 . 1 1 45 45 ASP H H 1 9.683 0.007 . 1 . . . . . 45 ASP H . 27585 1 109 . 1 1 45 45 ASP CA C 13 53.553 0.047 . 1 . . . . . 45 ASP CA . 27585 1 110 . 1 1 45 45 ASP CB C 13 36.939 0.000 . 1 . . . . . 45 ASP CB . 27585 1 111 . 1 1 45 45 ASP N N 15 131.948 0.022 . 1 . . . . . 45 ASP N . 27585 1 112 . 1 1 46 46 ASP H H 1 9.177 0.001 . 1 . . . . . 46 ASP H . 27585 1 113 . 1 1 46 46 ASP CA C 13 54.250 0.094 . 1 . . . . . 46 ASP CA . 27585 1 114 . 1 1 46 46 ASP CB C 13 37.433 0.000 . 1 . . . . . 46 ASP CB . 27585 1 115 . 1 1 46 46 ASP N N 15 109.622 0.045 . 1 . . . . . 46 ASP N . 27585 1 116 . 1 1 47 47 VAL H H 1 7.980 0.003 . 1 . . . . . 47 VAL H . 27585 1 117 . 1 1 47 47 VAL CA C 13 59.733 0.064 . 1 . . . . . 47 VAL CA . 27585 1 118 . 1 1 47 47 VAL CB C 13 30.477 0.117 . 1 . . . . . 47 VAL CB . 27585 1 119 . 1 1 47 47 VAL N N 15 122.933 0.049 . 1 . . . . . 47 VAL N . 27585 1 120 . 1 1 48 48 GLU H H 1 8.852 0.002 . 1 . . . . . 48 GLU H . 27585 1 121 . 1 1 48 48 GLU CA C 13 54.523 0.062 . 1 . . . . . 48 GLU CA . 27585 1 122 . 1 1 48 48 GLU CB C 13 26.303 0.000 . 1 . . . . . 48 GLU CB . 27585 1 123 . 1 1 48 48 GLU N N 15 129.963 0.008 . 1 . . . . . 48 GLU N . 27585 1 124 . 1 1 49 49 VAL H H 1 8.171 0.004 . 1 . . . . . 49 VAL H . 27585 1 125 . 1 1 49 49 VAL CA C 13 56.892 0.075 . 1 . . . . . 49 VAL CA . 27585 1 126 . 1 1 49 49 VAL CB C 13 32.519 0.000 . 1 . . . . . 49 VAL CB . 27585 1 127 . 1 1 49 49 VAL N N 15 119.137 0.022 . 1 . . . . . 49 VAL N . 27585 1 128 . 1 1 50 50 HIS H H 1 8.793 0.005 . 1 . . . . . 50 HIS H . 27585 1 129 . 1 1 50 50 HIS CA C 13 54.773 0.000 . 1 . . . . . 50 HIS CA . 27585 1 130 . 1 1 50 50 HIS N N 15 120.879 0.072 . 1 . . . . . 50 HIS N . 27585 1 131 . 1 1 51 51 THR H H 1 7.061 0.005 . 1 . . . . . 51 THR H . 27585 1 132 . 1 1 51 51 THR CA C 13 58.445 0.096 . 1 . . . . . 51 THR CA . 27585 1 133 . 1 1 51 51 THR CB C 13 65.725 0.015 . 1 . . . . . 51 THR CB . 27585 1 134 . 1 1 51 51 THR N N 15 107.156 0.020 . 1 . . . . . 51 THR N . 27585 1 135 . 1 1 52 52 ALA H H 1 8.091 0.003 . 1 . . . . . 52 ALA H . 27585 1 136 . 1 1 52 52 ALA CA C 13 50.493 0.085 . 1 . . . . . 52 ALA CA . 27585 1 137 . 1 1 52 52 ALA CB C 13 17.812 0.020 . 1 . . . . . 52 ALA CB . 27585 1 138 . 1 1 52 52 ALA N N 15 123.184 0.031 . 1 . . . . . 52 ALA N . 27585 1 139 . 1 1 53 53 GLN H H 1 8.554 0.003 . 1 . . . . . 53 GLN H . 27585 1 140 . 1 1 53 53 GLN CA C 13 51.787 0.037 . 1 . . . . . 53 GLN CA . 27585 1 141 . 1 1 53 53 GLN CB C 13 27.982 0.000 . 1 . . . . . 53 GLN CB . 27585 1 142 . 1 1 53 53 GLN N N 15 119.338 0.014 . 1 . . . . . 53 GLN N . 27585 1 143 . 1 1 54 54 THR CA C 13 59.574 0.125 . 1 . . . . . 54 THR CA . 27585 1 144 . 1 1 54 54 THR CB C 13 67.097 0.000 . 1 . . . . . 54 THR CB . 27585 1 145 . 1 1 55 55 GLN H H 1 8.914 0.003 . 1 . . . . . 55 GLN H . 27585 1 146 . 1 1 55 55 GLN CA C 13 50.892 0.051 . 1 . . . . . 55 GLN CA . 27585 1 147 . 1 1 55 55 GLN CB C 13 26.006 0.000 . 1 . . . . . 55 GLN CB . 27585 1 148 . 1 1 55 55 GLN N N 15 128.755 0.012 . 1 . . . . . 55 GLN N . 27585 1 149 . 1 1 58 58 GLU CA C 13 52.161 0.000 . 1 . . . . . 58 GLU CA . 27585 1 150 . 1 1 59 59 GLU H H 1 9.179 0.002 . 1 . . . . . 59 GLU H . 27585 1 151 . 1 1 59 59 GLU CA C 13 54.960 0.123 . 1 . . . . . 59 GLU CA . 27585 1 152 . 1 1 59 59 GLU N N 15 130.240 0.007 . 1 . . . . . 59 GLU N . 27585 1 153 . 1 1 60 60 GLN H H 1 8.762 0.002 . 1 . . . . . 60 GLN H . 27585 1 154 . 1 1 60 60 GLN CA C 13 51.357 0.077 . 1 . . . . . 60 GLN CA . 27585 1 155 . 1 1 60 60 GLN CB C 13 28.021 0.000 . 1 . . . . . 60 GLN CB . 27585 1 156 . 1 1 60 60 GLN N N 15 124.532 0.036 . 1 . . . . . 60 GLN N . 27585 1 157 . 1 1 62 62 ASN H H 1 7.720 0.001 . 1 . . . . . 62 ASN H . 27585 1 158 . 1 1 62 62 ASN CA C 13 49.781 0.011 . 1 . . . . . 62 ASN CA . 27585 1 159 . 1 1 62 62 ASN CB C 13 34.253 0.000 . 1 . . . . . 62 ASN CB . 27585 1 160 . 1 1 62 62 ASN N N 15 117.415 0.023 . 1 . . . . . 62 ASN N . 27585 1 161 . 1 1 63 63 SER H H 1 8.151 0.005 . 1 . . . . . 63 SER H . 27585 1 162 . 1 1 63 63 SER CA C 13 57.611 0.020 . 1 . . . . . 63 SER CA . 27585 1 163 . 1 1 63 63 SER CB C 13 58.937 0.000 . 1 . . . . . 63 SER CB . 27585 1 164 . 1 1 63 63 SER N N 15 109.611 0.044 . 1 . . . . . 63 SER N . 27585 1 165 . 1 1 64 64 THR H H 1 6.962 0.005 . 1 . . . . . 64 THR H . 27585 1 166 . 1 1 64 64 THR CA C 13 58.093 0.039 . 1 . . . . . 64 THR CA . 27585 1 167 . 1 1 64 64 THR CB C 13 69.404 0.000 . 1 . . . . . 64 THR CB . 27585 1 168 . 1 1 64 64 THR N N 15 108.724 0.009 . 1 . . . . . 64 THR N . 27585 1 169 . 1 1 65 65 PHE CA C 13 54.508 0.052 . 1 . . . . . 65 PHE CA . 27585 1 170 . 1 1 66 66 ARG H H 1 8.741 0.010 . 1 . . . . . 66 ARG H . 27585 1 171 . 1 1 66 66 ARG CA C 13 51.242 0.130 . 1 . . . . . 66 ARG CA . 27585 1 172 . 1 1 66 66 ARG N N 15 118.521 0.034 . 1 . . . . . 66 ARG N . 27585 1 173 . 1 1 67 67 SER H H 1 9.237 0.004 . 1 . . . . . 67 SER H . 27585 1 174 . 1 1 67 67 SER CA C 13 56.939 0.064 . 1 . . . . . 67 SER CA . 27585 1 175 . 1 1 67 67 SER CB C 13 64.148 0.000 . 1 . . . . . 67 SER CB . 27585 1 176 . 1 1 67 67 SER N N 15 122.070 0.031 . 1 . . . . . 67 SER N . 27585 1 177 . 1 1 68 68 VAL H H 1 8.062 0.003 . 1 . . . . . 68 VAL H . 27585 1 178 . 1 1 68 68 VAL CA C 13 58.625 0.067 . 1 . . . . . 68 VAL CA . 27585 1 179 . 1 1 68 68 VAL CB C 13 32.688 0.035 . 1 . . . . . 68 VAL CB . 27585 1 180 . 1 1 68 68 VAL N N 15 124.746 0.029 . 1 . . . . . 68 VAL N . 27585 1 181 . 1 1 69 69 SER H H 1 8.819 0.004 . 1 . . . . . 69 SER H . 27585 1 182 . 1 1 69 69 SER CA C 13 53.749 0.071 . 1 . . . . . 69 SER CA . 27585 1 183 . 1 1 69 69 SER CB C 13 60.707 0.028 . 1 . . . . . 69 SER CB . 27585 1 184 . 1 1 69 69 SER N N 15 120.540 0.024 . 1 . . . . . 69 SER N . 27585 1 185 . 1 1 70 70 GLU H H 1 8.423 0.004 . 1 . . . . . 70 GLU H . 27585 1 186 . 1 1 70 70 GLU CA C 13 51.285 0.066 . 1 . . . . . 70 GLU CA . 27585 1 187 . 1 1 70 70 GLU CB C 13 31.045 0.047 . 1 . . . . . 70 GLU CB . 27585 1 188 . 1 1 70 70 GLU N N 15 125.583 0.074 . 1 . . . . . 70 GLU N . 27585 1 189 . 1 1 71 71 LEU H H 1 8.822 0.005 . 1 . . . . . 71 LEU H . 27585 1 190 . 1 1 71 71 LEU CA C 13 47.858 0.016 . 1 . . . . . 71 LEU CA . 27585 1 191 . 1 1 71 71 LEU CB C 13 40.041 0.000 . 1 . . . . . 71 LEU CB . 27585 1 192 . 1 1 71 71 LEU N N 15 127.703 0.018 . 1 . . . . . 71 LEU N . 27585 1 193 . 1 1 72 72 PRO CA C 13 59.277 0.011 . 1 . . . . . 72 PRO CA . 27585 1 194 . 1 1 72 72 PRO CB C 13 28.579 0.000 . 1 . . . . . 72 PRO CB . 27585 1 195 . 1 1 73 73 ILE H H 1 7.900 0.004 . 1 . . . . . 73 ILE H . 27585 1 196 . 1 1 73 73 ILE CA C 13 56.045 0.032 . 1 . . . . . 73 ILE CA . 27585 1 197 . 1 1 73 73 ILE CB C 13 38.816 0.000 . 1 . . . . . 73 ILE CB . 27585 1 198 . 1 1 73 73 ILE N N 15 116.957 0.023 . 1 . . . . . 73 ILE N . 27585 1 199 . 1 1 74 74 MET H H 1 9.169 0.002 . 1 . . . . . 74 MET H . 27585 1 200 . 1 1 74 74 MET CA C 13 52.305 0.055 . 1 . . . . . 74 MET CA . 27585 1 201 . 1 1 74 74 MET N N 15 119.213 0.018 . 1 . . . . . 74 MET N . 27585 1 202 . 1 1 75 75 HIS CA C 13 59.511 0.012 . 1 . . . . . 75 HIS CA . 27585 1 203 . 1 1 75 75 HIS CB C 13 27.955 0.000 . 1 . . . . . 75 HIS CB . 27585 1 204 . 1 1 76 76 GLN H H 1 9.294 0.003 . 1 . . . . . 76 GLN H . 27585 1 205 . 1 1 76 76 GLN CA C 13 55.949 0.040 . 1 . . . . . 76 GLN CA . 27585 1 206 . 1 1 76 76 GLN CB C 13 25.709 0.000 . 1 . . . . . 76 GLN CB . 27585 1 207 . 1 1 76 76 GLN N N 15 113.731 0.031 . 1 . . . . . 76 GLN N . 27585 1 208 . 1 1 77 77 ASP H H 1 7.275 0.003 . 1 . . . . . 77 ASP H . 27585 1 209 . 1 1 77 77 ASP CA C 13 55.074 0.065 . 1 . . . . . 77 ASP CA . 27585 1 210 . 1 1 77 77 ASP CB C 13 37.933 0.103 . 1 . . . . . 77 ASP CB . 27585 1 211 . 1 1 77 77 ASP N N 15 118.659 0.028 . 1 . . . . . 77 ASP N . 27585 1 212 . 1 1 78 78 TRP H H 1 7.345 0.003 . 1 . . . . . 78 TRP H . 27585 1 213 . 1 1 78 78 TRP CA C 13 57.502 0.073 . 1 . . . . . 78 TRP CA . 27585 1 214 . 1 1 78 78 TRP CB C 13 26.846 0.024 . 1 . . . . . 78 TRP CB . 27585 1 215 . 1 1 78 78 TRP N N 15 118.060 0.028 . 1 . . . . . 78 TRP N . 27585 1 216 . 1 1 79 79 LEU H H 1 8.168 0.004 . 1 . . . . . 79 LEU H . 27585 1 217 . 1 1 79 79 LEU CA C 13 54.976 0.028 . 1 . . . . . 79 LEU CA . 27585 1 218 . 1 1 79 79 LEU CB C 13 38.871 0.117 . 1 . . . . . 79 LEU CB . 27585 1 219 . 1 1 79 79 LEU N N 15 116.213 0.023 . 1 . . . . . 79 LEU N . 27585 1 220 . 1 1 80 80 ASN H H 1 8.146 0.003 . 1 . . . . . 80 ASN H . 27585 1 221 . 1 1 80 80 ASN CA C 13 50.547 0.054 . 1 . . . . . 80 ASN CA . 27585 1 222 . 1 1 80 80 ASN CB C 13 35.379 0.031 . 1 . . . . . 80 ASN CB . 27585 1 223 . 1 1 80 80 ASN N N 15 114.716 0.041 . 1 . . . . . 80 ASN N . 27585 1 224 . 1 1 81 81 GLY H H 1 7.666 0.005 . 1 . . . . . 81 GLY H . 27585 1 225 . 1 1 81 81 GLY CA C 13 44.364 0.063 . 1 . . . . . 81 GLY CA . 27585 1 226 . 1 1 81 81 GLY N N 15 106.801 0.016 . 1 . . . . . 81 GLY N . 27585 1 227 . 1 1 82 82 LYS H H 1 7.330 0.003 . 1 . . . . . 82 LYS H . 27585 1 228 . 1 1 82 82 LYS CA C 13 55.229 0.057 . 1 . . . . . 82 LYS CA . 27585 1 229 . 1 1 82 82 LYS CB C 13 29.772 0.000 . 1 . . . . . 82 LYS CB . 27585 1 230 . 1 1 82 82 LYS N N 15 117.517 0.017 . 1 . . . . . 82 LYS N . 27585 1 231 . 1 1 83 83 GLU H H 1 8.462 0.002 . 1 . . . . . 83 GLU H . 27585 1 232 . 1 1 83 83 GLU CA C 13 52.948 0.031 . 1 . . . . . 83 GLU CA . 27585 1 233 . 1 1 83 83 GLU CB C 13 29.421 0.024 . 1 . . . . . 83 GLU CB . 27585 1 234 . 1 1 83 83 GLU N N 15 119.009 0.018 . 1 . . . . . 83 GLU N . 27585 1 235 . 1 1 84 84 PHE H H 1 9.070 0.002 . 1 . . . . . 84 PHE H . 27585 1 236 . 1 1 84 84 PHE CA C 13 55.021 0.069 . 1 . . . . . 84 PHE CA . 27585 1 237 . 1 1 84 84 PHE CB C 13 38.324 0.031 . 1 . . . . . 84 PHE CB . 27585 1 238 . 1 1 84 84 PHE N N 15 127.030 0.012 . 1 . . . . . 84 PHE N . 27585 1 239 . 1 1 85 85 LYS H H 1 9.398 0.005 . 1 . . . . . 85 LYS H . 27585 1 240 . 1 1 85 85 LYS CA C 13 51.607 0.092 . 1 . . . . . 85 LYS CA . 27585 1 241 . 1 1 85 85 LYS CB C 13 34.314 0.030 . 1 . . . . . 85 LYS CB . 27585 1 242 . 1 1 85 85 LYS N N 15 124.367 0.039 . 1 . . . . . 85 LYS N . 27585 1 243 . 1 1 86 86 CYS H H 1 8.776 0.003 . 1 . . . . . 86 CYS H . 27585 1 244 . 1 1 86 86 CYS CA C 13 49.788 0.054 . 1 . . . . . 86 CYS CA . 27585 1 245 . 1 1 86 86 CYS CB C 13 41.693 0.038 . 1 . . . . . 86 CYS CB . 27585 1 246 . 1 1 86 86 CYS N N 15 124.770 0.025 . 1 . . . . . 86 CYS N . 27585 1 247 . 1 1 87 87 ARG H H 1 9.217 0.003 . 1 . . . . . 87 ARG H . 27585 1 248 . 1 1 87 87 ARG CA C 13 51.109 0.094 . 1 . . . . . 87 ARG CA . 27585 1 249 . 1 1 87 87 ARG CB C 13 31.264 0.000 . 1 . . . . . 87 ARG CB . 27585 1 250 . 1 1 87 87 ARG N N 15 127.160 0.011 . 1 . . . . . 87 ARG N . 27585 1 251 . 1 1 88 88 VAL H H 1 9.203 0.002 . 1 . . . . . 88 VAL H . 27585 1 252 . 1 1 88 88 VAL CA C 13 57.044 0.004 . 1 . . . . . 88 VAL CA . 27585 1 253 . 1 1 88 88 VAL CB C 13 31.653 0.000 . 1 . . . . . 88 VAL CB . 27585 1 254 . 1 1 88 88 VAL N N 15 124.778 0.038 . 1 . . . . . 88 VAL N . 27585 1 255 . 1 1 89 89 ASN CA C 13 48.625 0.018 . 1 . . . . . 89 ASN CA . 27585 1 256 . 1 1 89 89 ASN CB C 13 39.486 0.000 . 1 . . . . . 89 ASN CB . 27585 1 257 . 1 1 90 90 SER H H 1 7.783 0.005 . 1 . . . . . 90 SER H . 27585 1 258 . 1 1 90 90 SER CA C 13 54.224 0.009 . 1 . . . . . 90 SER CA . 27585 1 259 . 1 1 90 90 SER CB C 13 62.319 0.000 . 1 . . . . . 90 SER CB . 27585 1 260 . 1 1 90 90 SER N N 15 114.475 0.011 . 1 . . . . . 90 SER N . 27585 1 261 . 1 1 96 96 PRO CA C 13 60.156 0.011 . 1 . . . . . 96 PRO CA . 27585 1 262 . 1 1 96 96 PRO CB C 13 29.768 0.000 . 1 . . . . . 96 PRO CB . 27585 1 263 . 1 1 97 97 ILE H H 1 8.465 0.004 . 1 . . . . . 97 ILE H . 27585 1 264 . 1 1 97 97 ILE CA C 13 57.468 0.073 . 1 . . . . . 97 ILE CA . 27585 1 265 . 1 1 97 97 ILE CB C 13 37.816 0.047 . 1 . . . . . 97 ILE CB . 27585 1 266 . 1 1 97 97 ILE N N 15 122.770 0.016 . 1 . . . . . 97 ILE N . 27585 1 267 . 1 1 98 98 GLU H H 1 8.417 0.004 . 1 . . . . . 98 GLU H . 27585 1 268 . 1 1 98 98 GLU CA C 13 51.181 0.080 . 1 . . . . . 98 GLU CA . 27585 1 269 . 1 1 98 98 GLU CB C 13 30.631 0.000 . 1 . . . . . 98 GLU CB . 27585 1 270 . 1 1 98 98 GLU N N 15 124.017 0.024 . 1 . . . . . 98 GLU N . 27585 1 271 . 1 1 99 99 LYS CA C 13 50.846 0.045 . 1 . . . . . 99 LYS CA . 27585 1 272 . 1 1 99 99 LYS CB C 13 33.001 0.000 . 1 . . . . . 99 LYS CB . 27585 1 273 . 1 1 100 100 THR H H 1 8.272 0.004 . 1 . . . . . 100 THR H . 27585 1 274 . 1 1 100 100 THR CA C 13 57.202 0.065 . 1 . . . . . 100 THR CA . 27585 1 275 . 1 1 100 100 THR CB C 13 69.207 0.035 . 1 . . . . . 100 THR CB . 27585 1 276 . 1 1 100 100 THR N N 15 112.645 0.016 . 1 . . . . . 100 THR N . 27585 1 277 . 1 1 101 101 ILE H H 1 9.417 0.004 . 1 . . . . . 101 ILE H . 27585 1 278 . 1 1 101 101 ILE CA C 13 57.979 0.094 . 1 . . . . . 101 ILE CA . 27585 1 279 . 1 1 101 101 ILE CB C 13 40.002 0.002 . 1 . . . . . 101 ILE CB . 27585 1 280 . 1 1 101 101 ILE N N 15 122.612 0.023 . 1 . . . . . 101 ILE N . 27585 1 281 . 1 1 102 102 SER H H 1 7.598 0.004 . 1 . . . . . 102 SER H . 27585 1 282 . 1 1 102 102 SER CA C 13 54.748 0.094 . 1 . . . . . 102 SER CA . 27585 1 283 . 1 1 102 102 SER CB C 13 63.460 0.000 . 1 . . . . . 102 SER CB . 27585 1 284 . 1 1 102 102 SER N N 15 116.792 0.014 . 1 . . . . . 102 SER N . 27585 1 285 . 1 1 103 103 LYS H H 1 8.313 0.001 . 1 . . . . . 103 LYS H . 27585 1 286 . 1 1 103 103 LYS CA C 13 56.965 0.023 . 1 . . . . . 103 LYS CA . 27585 1 287 . 1 1 103 103 LYS CB C 13 28.940 0.000 . 1 . . . . . 103 LYS CB . 27585 1 288 . 1 1 103 103 LYS N N 15 127.275 0.005 . 1 . . . . . 103 LYS N . 27585 1 stop_ save_