data_27584 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27584 _Entry.Title ; Backbone 1H, 15N, 13C chemical shift assignments for the MAK33 CH2 antibody domain ; _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 . . . . 27584 2 Carolin Berner . . . . 27584 3 Gina Feind . . . . 27584 4 Johannes Buchner . . . . 27584 5 Matthias Brandl . J. . . 27584 6 Tejaswini Pradhan . . . . 27584 7 Bernd Reif . . . . 27584 8 'Maria Daniela' 'Pulido Cendales' . . . . 27584 9 Martin Zacharias . . . . 27584 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' . 27584 2 . 'Reif group; CIPSM/TUM' . 27584 3 . 'Zacharias group; CIPSM/TUM' . 27584 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27584 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 27584 '15N chemical shifts' 66 27584 '1H chemical shifts' 66 27584 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' 27584 1 . . 2018-09-18 2018-08-23 original author 'original release' 27584 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27585 'MAK33 EV-CH2-SK antibody domain extended variant' 27584 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27584 _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. . . . 27584 1 2 Matthias Brandl M. J. . . 27584 1 3 'Maria Daniela' 'Pulido Cendales' M. D. . . 27584 1 4 Carolin Berner C. . . . 27584 1 5 Tejaswini Pradhan T. . . . 27584 1 6 'Gina Maria' Feind G. M. . . 27584 1 7 Martin Zacharias M. . . . 27584 1 8 Bernd Reif B. . . . 27584 1 9 Johannes Buchner J. . . . 27584 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27584 _Assembly.ID 1 _Assembly.Name 'CH2 wild type' _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 'CH2 wild type' 1 $CH2 A . yes native no no . . . 27584 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 24 24 SG . 1 . 1 CYS 84 84 SG . . . . . . . . . . . . 27584 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CH2 _Entity.Sf_category entity _Entity.Sf_framecode CH2 _Entity.Entry_ID 27584 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CH2 _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 ; SSVFIFPPKPKDVLTITLTP KVTCVVVDISKDDPEVQFSW FVDDVEVHTAQTQPREEQFN STFRSVSELPIMHQDWLNGK EFKCRVNSAAFPAPIEKTI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'CH2 domain wild type without any N- or C-terminal extensions.' _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 99 _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 . _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 3 SER . 27584 1 2 4 SER . 27584 1 3 5 VAL . 27584 1 4 6 PHE . 27584 1 5 7 ILE . 27584 1 6 8 PHE . 27584 1 7 9 PRO . 27584 1 8 10 PRO . 27584 1 9 11 LYS . 27584 1 10 12 PRO . 27584 1 11 13 LYS . 27584 1 12 14 ASP . 27584 1 13 15 VAL . 27584 1 14 16 LEU . 27584 1 15 17 THR . 27584 1 16 18 ILE . 27584 1 17 19 THR . 27584 1 18 20 LEU . 27584 1 19 21 THR . 27584 1 20 22 PRO . 27584 1 21 23 LYS . 27584 1 22 24 VAL . 27584 1 23 25 THR . 27584 1 24 26 CYS . 27584 1 25 27 VAL . 27584 1 26 28 VAL . 27584 1 27 29 VAL . 27584 1 28 30 ASP . 27584 1 29 31 ILE . 27584 1 30 32 SER . 27584 1 31 33 LYS . 27584 1 32 34 ASP . 27584 1 33 35 ASP . 27584 1 34 36 PRO . 27584 1 35 37 GLU . 27584 1 36 38 VAL . 27584 1 37 39 GLN . 27584 1 38 40 PHE . 27584 1 39 41 SER . 27584 1 40 42 TRP . 27584 1 41 43 PHE . 27584 1 42 44 VAL . 27584 1 43 45 ASP . 27584 1 44 46 ASP . 27584 1 45 47 VAL . 27584 1 46 48 GLU . 27584 1 47 49 VAL . 27584 1 48 50 HIS . 27584 1 49 51 THR . 27584 1 50 52 ALA . 27584 1 51 53 GLN . 27584 1 52 54 THR . 27584 1 53 55 GLN . 27584 1 54 56 PRO . 27584 1 55 57 ARG . 27584 1 56 58 GLU . 27584 1 57 59 GLU . 27584 1 58 60 GLN . 27584 1 59 61 PHE . 27584 1 60 62 ASN . 27584 1 61 63 SER . 27584 1 62 64 THR . 27584 1 63 65 PHE . 27584 1 64 66 ARG . 27584 1 65 67 SER . 27584 1 66 68 VAL . 27584 1 67 69 SER . 27584 1 68 70 GLU . 27584 1 69 71 LEU . 27584 1 70 72 PRO . 27584 1 71 73 ILE . 27584 1 72 74 MET . 27584 1 73 75 HIS . 27584 1 74 76 GLN . 27584 1 75 77 ASP . 27584 1 76 78 TRP . 27584 1 77 79 LEU . 27584 1 78 80 ASN . 27584 1 79 81 GLY . 27584 1 80 82 LYS . 27584 1 81 83 GLU . 27584 1 82 84 PHE . 27584 1 83 85 LYS . 27584 1 84 86 CYS . 27584 1 85 87 ARG . 27584 1 86 88 VAL . 27584 1 87 89 ASN . 27584 1 88 90 SER . 27584 1 89 91 ALA . 27584 1 90 92 ALA . 27584 1 91 93 PHE . 27584 1 92 94 PRO . 27584 1 93 95 ALA . 27584 1 94 96 PRO . 27584 1 95 97 ILE . 27584 1 96 98 GLU . 27584 1 97 99 LYS . 27584 1 98 100 THR . 27584 1 99 101 ILE . 27584 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 . SER 1 1 27584 1 . SER 2 2 27584 1 . VAL 3 3 27584 1 . PHE 4 4 27584 1 . ILE 5 5 27584 1 . PHE 6 6 27584 1 . PRO 7 7 27584 1 . PRO 8 8 27584 1 . LYS 9 9 27584 1 . PRO 10 10 27584 1 . LYS 11 11 27584 1 . ASP 12 12 27584 1 . VAL 13 13 27584 1 . LEU 14 14 27584 1 . THR 15 15 27584 1 . ILE 16 16 27584 1 . THR 17 17 27584 1 . LEU 18 18 27584 1 . THR 19 19 27584 1 . PRO 20 20 27584 1 . LYS 21 21 27584 1 . VAL 22 22 27584 1 . THR 23 23 27584 1 . CYS 24 24 27584 1 . VAL 25 25 27584 1 . VAL 26 26 27584 1 . VAL 27 27 27584 1 . ASP 28 28 27584 1 . ILE 29 29 27584 1 . SER 30 30 27584 1 . LYS 31 31 27584 1 . ASP 32 32 27584 1 . ASP 33 33 27584 1 . PRO 34 34 27584 1 . GLU 35 35 27584 1 . VAL 36 36 27584 1 . GLN 37 37 27584 1 . PHE 38 38 27584 1 . SER 39 39 27584 1 . TRP 40 40 27584 1 . PHE 41 41 27584 1 . VAL 42 42 27584 1 . ASP 43 43 27584 1 . ASP 44 44 27584 1 . VAL 45 45 27584 1 . GLU 46 46 27584 1 . VAL 47 47 27584 1 . HIS 48 48 27584 1 . THR 49 49 27584 1 . ALA 50 50 27584 1 . GLN 51 51 27584 1 . THR 52 52 27584 1 . GLN 53 53 27584 1 . PRO 54 54 27584 1 . ARG 55 55 27584 1 . GLU 56 56 27584 1 . GLU 57 57 27584 1 . GLN 58 58 27584 1 . PHE 59 59 27584 1 . ASN 60 60 27584 1 . SER 61 61 27584 1 . THR 62 62 27584 1 . PHE 63 63 27584 1 . ARG 64 64 27584 1 . SER 65 65 27584 1 . VAL 66 66 27584 1 . SER 67 67 27584 1 . GLU 68 68 27584 1 . LEU 69 69 27584 1 . PRO 70 70 27584 1 . ILE 71 71 27584 1 . MET 72 72 27584 1 . HIS 73 73 27584 1 . GLN 74 74 27584 1 . ASP 75 75 27584 1 . TRP 76 76 27584 1 . LEU 77 77 27584 1 . ASN 78 78 27584 1 . GLY 79 79 27584 1 . LYS 80 80 27584 1 . GLU 81 81 27584 1 . PHE 82 82 27584 1 . LYS 83 83 27584 1 . CYS 84 84 27584 1 . ARG 85 85 27584 1 . VAL 86 86 27584 1 . ASN 87 87 27584 1 . SER 88 88 27584 1 . ALA 89 89 27584 1 . ALA 90 90 27584 1 . PHE 91 91 27584 1 . PRO 92 92 27584 1 . ALA 93 93 27584 1 . PRO 94 94 27584 1 . ILE 95 95 27584 1 . GLU 96 96 27584 1 . LYS 97 97 27584 1 . THR 98 98 27584 1 . ILE 99 99 27584 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 27584 _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 $CH2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . 'MAK33 CH2 domain "wild type"' 27584 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 27584 _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 $CH2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET28b . . 'Inclusion body purification' 27584 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27584 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; CH2 wt in 90%/10% H2O/D2O 13C/15N labeled in PBS pH 7.4 ; _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 CH2 '[U-98% 13C; U-98% 15N]' . . 1 $CH2 . . 550 300 800 uM . . . . 27584 1 2 'sodium phosphate' 'natural abundance' . . . . . . 9.1 . . mM . . . . 27584 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.6 . . mM . . . . 27584 1 4 'sodium chloride' 'natural abundance' . . . . . . 125 . . mM . . . . 27584 1 5 'potassium chloride' 'natural abundance' . . . . . . 2.5 . . mM . . . . 27584 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 27584 _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 27584 1 pH 7.4 . pH 27584 1 pressure 1 . atm 27584 1 temperature 298 . K 27584 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 27584 _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 . . 27584 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27584 1 'peak picking' 27584 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27584 _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' . . 27584 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27584 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 27584 _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_600_MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600_MHz _NMR_spectrometer.Entry_ID 27584 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 27584 _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 . . . 27584 1 2 600_MHz Bruker Avance . 600 . . . 27584 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 27584 _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 . . . 2 $600_MHz . . . . . . . . . . . . . . . . 27584 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 27584 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 27584 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $500_MHz . . . . . . . . . . . . . . . . 27584 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 27584 _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 . . . . . 27584 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 27584 1 N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329120 . . . . . 27584 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_CH2_wt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CH2_wt _Assigned_chem_shift_list.Entry_ID 27584 _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' . . . 27584 1 2 '3D HNCA' . . . 27584 1 3 '3D HNCACB' . . . 27584 1 4 '3D HBHA(CO)NH' . . . 27584 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 . . 27584 1 2 $TOPSPIN . . 27584 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 2 2 SER CA C 13 55.247 0.098 . 1 . . . . . 4 SER CA . 27584 1 2 . 1 1 2 2 SER CB C 13 62.915 0.182 . 1 . . . . . 4 SER CB . 27584 1 3 . 1 1 3 3 VAL H H 1 8.009 0.025 . 1 . . . . . 5 VAL H . 27584 1 4 . 1 1 3 3 VAL CA C 13 58.058 0.181 . 1 . . . . . 5 VAL CA . 27584 1 5 . 1 1 3 3 VAL CB C 13 31.436 0.039 . 1 . . . . . 5 VAL CB . 27584 1 6 . 1 1 3 3 VAL N N 15 122.296 0.073 . 1 . . . . . 5 VAL N . 27584 1 7 . 1 1 4 4 PHE H H 1 9.259 0.006 . 1 . . . . . 6 PHE H . 27584 1 8 . 1 1 4 4 PHE CA C 13 53.446 0.011 . 1 . . . . . 6 PHE CA . 27584 1 9 . 1 1 4 4 PHE CB C 13 41.311 0.000 . 1 . . . . . 6 PHE CB . 27584 1 10 . 1 1 4 4 PHE N N 15 124.528 0.042 . 1 . . . . . 6 PHE N . 27584 1 11 . 1 1 5 5 ILE CA C 13 55.842 0.146 . 1 . . . . . 7 ILE CA . 27584 1 12 . 1 1 5 5 ILE CB C 13 40.470 0.007 . 1 . . . . . 7 ILE CB . 27584 1 13 . 1 1 6 6 PHE H H 1 9.237 0.005 . 1 . . . . . 8 PHE H . 27584 1 14 . 1 1 6 6 PHE CA C 13 51.709 0.093 . 1 . . . . . 8 PHE CA . 27584 1 15 . 1 1 6 6 PHE CB C 13 38.262 0.000 . 1 . . . . . 8 PHE CB . 27584 1 16 . 1 1 6 6 PHE N N 15 123.985 0.030 . 1 . . . . . 8 PHE N . 27584 1 17 . 1 1 8 8 PRO CA C 13 59.719 0.078 . 1 . . . . . 10 PRO CA . 27584 1 18 . 1 1 8 8 PRO CB C 13 29.443 0.000 . 1 . . . . . 10 PRO CB . 27584 1 19 . 1 1 9 9 LYS H H 1 8.751 0.001 . 1 . . . . . 11 LYS H . 27584 1 20 . 1 1 9 9 LYS CA C 13 54.555 0.003 . 1 . . . . . 11 LYS CA . 27584 1 21 . 1 1 9 9 LYS CB C 13 28.290 0.000 . 1 . . . . . 11 LYS CB . 27584 1 22 . 1 1 9 9 LYS N N 15 123.316 0.009 . 1 . . . . . 11 LYS N . 27584 1 23 . 1 1 14 14 LEU CA C 13 50.470 0.118 . 1 . . . . . 16 LEU CA . 27584 1 24 . 1 1 15 15 THR H H 1 8.139 0.004 . 1 . . . . . 17 THR H . 27584 1 25 . 1 1 15 15 THR CA C 13 57.182 0.148 . 1 . . . . . 17 THR CA . 27584 1 26 . 1 1 15 15 THR N N 15 112.498 0.021 . 1 . . . . . 17 THR N . 27584 1 27 . 1 1 16 16 ILE H H 1 9.087 0.002 . 1 . . . . . 18 ILE H . 27584 1 28 . 1 1 16 16 ILE CA C 13 59.866 0.151 . 1 . . . . . 18 ILE CA . 27584 1 29 . 1 1 16 16 ILE CB C 13 39.093 0.000 . 1 . . . . . 18 ILE CB . 27584 1 30 . 1 1 16 16 ILE N N 15 129.361 0.062 . 1 . . . . . 18 ILE N . 27584 1 31 . 1 1 18 18 LEU H H 1 7.725 0.010 . 1 . . . . . 20 LEU H . 27584 1 32 . 1 1 18 18 LEU CA C 13 51.222 0.099 . 1 . . . . . 20 LEU CA . 27584 1 33 . 1 1 18 18 LEU CB C 13 39.503 0.184 . 1 . . . . . 20 LEU CB . 27584 1 34 . 1 1 18 18 LEU N N 15 123.603 0.064 . 1 . . . . . 20 LEU N . 27584 1 35 . 1 1 19 19 THR H H 1 8.250 0.005 . 1 . . . . . 21 THR H . 27584 1 36 . 1 1 19 19 THR CA C 13 56.501 0.021 . 1 . . . . . 21 THR CA . 27584 1 37 . 1 1 19 19 THR N N 15 115.579 0.052 . 1 . . . . . 21 THR N . 27584 1 38 . 1 1 20 20 PRO CA C 13 58.749 0.095 . 1 . . . . . 22 PRO CA . 27584 1 39 . 1 1 20 20 PRO CB C 13 28.756 0.022 . 1 . . . . . 22 PRO CB . 27584 1 40 . 1 1 21 21 LYS H H 1 8.075 0.007 . 1 . . . . . 23 LYS H . 27584 1 41 . 1 1 21 21 LYS CA C 13 51.320 0.141 . 1 . . . . . 23 LYS CA . 27584 1 42 . 1 1 21 21 LYS CB C 13 32.811 0.143 . 1 . . . . . 23 LYS CB . 27584 1 43 . 1 1 21 21 LYS N N 15 117.755 0.030 . 1 . . . . . 23 LYS N . 27584 1 44 . 1 1 22 22 VAL H H 1 8.115 0.014 . 1 . . . . . 24 VAL H . 27584 1 45 . 1 1 22 22 VAL CA C 13 58.686 0.091 . 1 . . . . . 24 VAL CA . 27584 1 46 . 1 1 22 22 VAL CB C 13 29.695 0.000 . 1 . . . . . 24 VAL CB . 27584 1 47 . 1 1 22 22 VAL N N 15 122.587 0.140 . 1 . . . . . 24 VAL N . 27584 1 48 . 1 1 23 23 THR H H 1 8.055 0.007 . 1 . . . . . 25 THR H . 27584 1 49 . 1 1 23 23 THR CA C 13 59.537 0.133 . 1 . . . . . 25 THR CA . 27584 1 50 . 1 1 23 23 THR CB C 13 68.108 0.000 . 1 . . . . . 25 THR CB . 27584 1 51 . 1 1 23 23 THR N N 15 120.903 0.015 . 1 . . . . . 25 THR N . 27584 1 52 . 1 1 24 24 CYS H H 1 9.777 0.005 . 1 . . . . . 26 CYS H . 27584 1 53 . 1 1 24 24 CYS CA C 13 51.195 0.085 . 1 . . . . . 26 CYS CA . 27584 1 54 . 1 1 24 24 CYS CB C 13 41.869 0.152 . 1 . . . . . 26 CYS CB . 27584 1 55 . 1 1 24 24 CYS N N 15 127.997 0.022 . 1 . . . . . 26 CYS N . 27584 1 56 . 1 1 25 25 VAL H H 1 9.436 0.004 . 1 . . . . . 27 VAL H . 27584 1 57 . 1 1 25 25 VAL CA C 13 57.731 0.081 . 1 . . . . . 27 VAL CA . 27584 1 58 . 1 1 25 25 VAL CB C 13 33.309 0.000 . 1 . . . . . 27 VAL CB . 27584 1 59 . 1 1 25 25 VAL N N 15 124.492 0.040 . 1 . . . . . 27 VAL N . 27584 1 60 . 1 1 27 27 VAL H H 1 8.841 0.000 . 1 . . . . . 29 VAL H . 27584 1 61 . 1 1 27 27 VAL N N 15 117.535 0.000 . 1 . . . . . 29 VAL N . 27584 1 62 . 1 1 31 31 LYS CA C 13 56.783 0.000 . 1 . . . . . 33 LYS CA . 27584 1 63 . 1 1 31 31 LYS CB C 13 29.645 0.000 . 1 . . . . . 33 LYS CB . 27584 1 64 . 1 1 32 32 ASP H H 1 8.004 0.004 . 1 . . . . . 34 ASP H . 27584 1 65 . 1 1 32 32 ASP CA C 13 51.397 0.072 . 1 . . . . . 34 ASP CA . 27584 1 66 . 1 1 32 32 ASP CB C 13 38.177 0.000 . 1 . . . . . 34 ASP CB . 27584 1 67 . 1 1 32 32 ASP N N 15 114.881 0.146 . 1 . . . . . 34 ASP N . 27584 1 68 . 1 1 33 33 ASP H H 1 7.485 0.004 . 1 . . . . . 35 ASP H . 27584 1 69 . 1 1 33 33 ASP CA C 13 50.690 0.000 . 1 . . . . . 35 ASP CA . 27584 1 70 . 1 1 33 33 ASP N N 15 122.413 0.008 . 1 . . . . . 35 ASP N . 27584 1 71 . 1 1 34 34 PRO CA C 13 59.180 0.022 . 1 . . . . . 36 PRO CA . 27584 1 72 . 1 1 34 34 PRO CB C 13 29.446 0.199 . 1 . . . . . 36 PRO CB . 27584 1 73 . 1 1 35 35 GLU H H 1 8.356 0.007 . 1 . . . . . 37 GLU H . 27584 1 74 . 1 1 35 35 GLU CA C 13 54.216 0.117 . 1 . . . . . 37 GLU CA . 27584 1 75 . 1 1 35 35 GLU CB C 13 27.335 0.031 . 1 . . . . . 37 GLU CB . 27584 1 76 . 1 1 35 35 GLU N N 15 120.041 0.063 . 1 . . . . . 37 GLU N . 27584 1 77 . 1 1 36 36 VAL H H 1 8.001 0.007 . 1 . . . . . 38 VAL H . 27584 1 78 . 1 1 36 36 VAL CA C 13 57.856 0.092 . 1 . . . . . 38 VAL CA . 27584 1 79 . 1 1 36 36 VAL CB C 13 29.602 0.043 . 1 . . . . . 38 VAL CB . 27584 1 80 . 1 1 36 36 VAL N N 15 119.050 0.047 . 1 . . . . . 38 VAL N . 27584 1 81 . 1 1 37 37 GLN H H 1 8.455 0.004 . 1 . . . . . 39 GLN H . 27584 1 82 . 1 1 37 37 GLN CA C 13 51.761 0.024 . 1 . . . . . 39 GLN CA . 27584 1 83 . 1 1 37 37 GLN CB C 13 28.014 0.115 . 1 . . . . . 39 GLN CB . 27584 1 84 . 1 1 37 37 GLN N N 15 121.713 0.025 . 1 . . . . . 39 GLN N . 27584 1 85 . 1 1 38 38 PHE H H 1 8.967 0.019 . 1 . . . . . 40 PHE H . 27584 1 86 . 1 1 38 38 PHE CA C 13 55.113 0.091 . 1 . . . . . 40 PHE CA . 27584 1 87 . 1 1 38 38 PHE CB C 13 38.689 0.185 . 1 . . . . . 40 PHE CB . 27584 1 88 . 1 1 38 38 PHE N N 15 123.513 0.162 . 1 . . . . . 40 PHE N . 27584 1 89 . 1 1 39 39 SER H H 1 9.299 0.005 . 1 . . . . . 41 SER H . 27584 1 90 . 1 1 39 39 SER CA C 13 54.877 0.109 . 1 . . . . . 41 SER CA . 27584 1 91 . 1 1 39 39 SER CB C 13 62.284 0.265 . 1 . . . . . 41 SER CB . 27584 1 92 . 1 1 39 39 SER N N 15 119.256 0.009 . 1 . . . . . 41 SER N . 27584 1 93 . 1 1 40 40 TRP H H 1 8.615 0.005 . 1 . . . . . 42 TRP H . 27584 1 94 . 1 1 40 40 TRP CA C 13 53.232 0.096 . 1 . . . . . 42 TRP CA . 27584 1 95 . 1 1 40 40 TRP CB C 13 32.311 0.114 . 1 . . . . . 42 TRP CB . 27584 1 96 . 1 1 40 40 TRP N N 15 123.143 0.033 . 1 . . . . . 42 TRP N . 27584 1 97 . 1 1 41 41 PHE H H 1 9.301 0.010 . 1 . . . . . 43 PHE H . 27584 1 98 . 1 1 41 41 PHE CA C 13 52.950 0.106 . 1 . . . . . 43 PHE CA . 27584 1 99 . 1 1 41 41 PHE CB C 13 40.419 0.160 . 1 . . . . . 43 PHE CB . 27584 1 100 . 1 1 41 41 PHE N N 15 116.958 0.122 . 1 . . . . . 43 PHE N . 27584 1 101 . 1 1 42 42 VAL H H 1 8.736 0.003 . 1 . . . . . 44 VAL H . 27584 1 102 . 1 1 42 42 VAL CA C 13 58.445 0.184 . 1 . . . . . 44 VAL CA . 27584 1 103 . 1 1 42 42 VAL CB C 13 30.131 0.105 . 1 . . . . . 44 VAL CB . 27584 1 104 . 1 1 42 42 VAL N N 15 121.639 0.010 . 1 . . . . . 44 VAL N . 27584 1 105 . 1 1 43 43 ASP H H 1 9.774 0.004 . 1 . . . . . 45 ASP H . 27584 1 106 . 1 1 43 43 ASP CA C 13 53.702 0.187 . 1 . . . . . 45 ASP CA . 27584 1 107 . 1 1 43 43 ASP CB C 13 36.865 0.215 . 1 . . . . . 45 ASP CB . 27584 1 108 . 1 1 43 43 ASP N N 15 132.030 0.028 . 1 . . . . . 45 ASP N . 27584 1 109 . 1 1 44 44 ASP H H 1 9.291 0.003 . 1 . . . . . 46 ASP H . 27584 1 110 . 1 1 44 44 ASP CA C 13 54.165 0.079 . 1 . . . . . 46 ASP CA . 27584 1 111 . 1 1 44 44 ASP CB C 13 37.506 0.191 . 1 . . . . . 46 ASP CB . 27584 1 112 . 1 1 44 44 ASP N N 15 109.689 0.042 . 1 . . . . . 46 ASP N . 27584 1 113 . 1 1 45 45 VAL H H 1 7.926 0.005 . 1 . . . . . 47 VAL H . 27584 1 114 . 1 1 45 45 VAL CA C 13 59.625 0.066 . 1 . . . . . 47 VAL CA . 27584 1 115 . 1 1 45 45 VAL CB C 13 30.162 0.014 . 1 . . . . . 47 VAL CB . 27584 1 116 . 1 1 45 45 VAL N N 15 122.745 0.025 . 1 . . . . . 47 VAL N . 27584 1 117 . 1 1 46 46 GLU H H 1 8.841 0.002 . 1 . . . . . 48 GLU H . 27584 1 118 . 1 1 46 46 GLU CA C 13 54.362 0.045 . 1 . . . . . 48 GLU CA . 27584 1 119 . 1 1 46 46 GLU CB C 13 26.181 0.069 . 1 . . . . . 48 GLU CB . 27584 1 120 . 1 1 46 46 GLU N N 15 129.774 0.015 . 1 . . . . . 48 GLU N . 27584 1 121 . 1 1 47 47 VAL H H 1 8.150 0.007 . 1 . . . . . 49 VAL H . 27584 1 122 . 1 1 47 47 VAL CA C 13 56.836 0.007 . 1 . . . . . 49 VAL CA . 27584 1 123 . 1 1 47 47 VAL CB C 13 32.169 0.000 . 1 . . . . . 49 VAL CB . 27584 1 124 . 1 1 47 47 VAL N N 15 119.336 0.025 . 1 . . . . . 49 VAL N . 27584 1 125 . 1 1 48 48 HIS H H 1 8.792 0.005 . 1 . . . . . 50 HIS H . 27584 1 126 . 1 1 48 48 HIS CA C 13 54.574 0.169 . 1 . . . . . 50 HIS CA . 27584 1 127 . 1 1 48 48 HIS CB C 13 28.341 0.099 . 1 . . . . . 50 HIS CB . 27584 1 128 . 1 1 48 48 HIS N N 15 120.947 0.031 . 1 . . . . . 50 HIS N . 27584 1 129 . 1 1 49 49 THR H H 1 7.050 0.005 . 1 . . . . . 51 THR H . 27584 1 130 . 1 1 49 49 THR CA C 13 58.335 0.114 . 1 . . . . . 51 THR CA . 27584 1 131 . 1 1 49 49 THR CB C 13 65.150 0.264 . 1 . . . . . 51 THR CB . 27584 1 132 . 1 1 49 49 THR N N 15 107.181 0.030 . 1 . . . . . 51 THR N . 27584 1 133 . 1 1 50 50 ALA H H 1 8.062 0.010 . 1 . . . . . 52 ALA H . 27584 1 134 . 1 1 50 50 ALA CA C 13 50.409 0.136 . 1 . . . . . 52 ALA CA . 27584 1 135 . 1 1 50 50 ALA CB C 13 17.684 0.021 . 1 . . . . . 52 ALA CB . 27584 1 136 . 1 1 50 50 ALA N N 15 123.202 0.045 . 1 . . . . . 52 ALA N . 27584 1 137 . 1 1 51 51 GLN H H 1 8.571 0.005 . 1 . . . . . 53 GLN H . 27584 1 138 . 1 1 51 51 GLN CA C 13 51.757 0.091 . 1 . . . . . 53 GLN CA . 27584 1 139 . 1 1 51 51 GLN CB C 13 27.601 0.019 . 1 . . . . . 53 GLN CB . 27584 1 140 . 1 1 51 51 GLN N N 15 119.484 0.017 . 1 . . . . . 53 GLN N . 27584 1 141 . 1 1 52 52 THR H H 1 9.011 0.004 . 1 . . . . . 54 THR H . 27584 1 142 . 1 1 52 52 THR CA C 13 59.532 0.105 . 1 . . . . . 54 THR CA . 27584 1 143 . 1 1 52 52 THR CB C 13 67.613 0.117 . 1 . . . . . 54 THR CB . 27584 1 144 . 1 1 52 52 THR N N 15 125.692 0.048 . 1 . . . . . 54 THR N . 27584 1 145 . 1 1 53 53 GLN H H 1 8.891 0.003 . 1 . . . . . 55 GLN H . 27584 1 146 . 1 1 53 53 GLN CA C 13 50.804 0.026 . 1 . . . . . 55 GLN CA . 27584 1 147 . 1 1 53 53 GLN CB C 13 25.743 0.000 . 1 . . . . . 55 GLN CB . 27584 1 148 . 1 1 53 53 GLN N N 15 128.736 0.034 . 1 . . . . . 55 GLN N . 27584 1 149 . 1 1 56 56 GLU CA C 13 51.937 0.097 . 1 . . . . . 58 GLU CA . 27584 1 150 . 1 1 56 56 GLU CB C 13 30.712 0.000 . 1 . . . . . 58 GLU CB . 27584 1 151 . 1 1 57 57 GLU H H 1 9.183 0.002 . 1 . . . . . 59 GLU H . 27584 1 152 . 1 1 57 57 GLU CA C 13 54.804 0.079 . 1 . . . . . 59 GLU CA . 27584 1 153 . 1 1 57 57 GLU CB C 13 27.166 0.128 . 1 . . . . . 59 GLU CB . 27584 1 154 . 1 1 57 57 GLU N N 15 130.192 0.026 . 1 . . . . . 59 GLU N . 27584 1 155 . 1 1 58 58 GLN H H 1 8.769 0.003 . 1 . . . . . 60 GLN H . 27584 1 156 . 1 1 58 58 GLN CA C 13 51.133 0.049 . 1 . . . . . 60 GLN CA . 27584 1 157 . 1 1 58 58 GLN CB C 13 27.684 0.000 . 1 . . . . . 60 GLN CB . 27584 1 158 . 1 1 58 58 GLN N N 15 124.428 0.032 . 1 . . . . . 60 GLN N . 27584 1 159 . 1 1 59 59 PHE CA C 13 56.513 0.023 . 1 . . . . . 61 PHE CA . 27584 1 160 . 1 1 59 59 PHE CB C 13 35.990 0.000 . 1 . . . . . 61 PHE CB . 27584 1 161 . 1 1 60 60 ASN H H 1 7.696 0.005 . 1 . . . . . 62 ASN H . 27584 1 162 . 1 1 60 60 ASN CA C 13 49.604 0.064 . 1 . . . . . 62 ASN CA . 27584 1 163 . 1 1 60 60 ASN CB C 13 34.225 0.000 . 1 . . . . . 62 ASN CB . 27584 1 164 . 1 1 60 60 ASN N N 15 117.316 0.035 . 1 . . . . . 62 ASN N . 27584 1 165 . 1 1 61 61 SER H H 1 8.121 0.010 . 1 . . . . . 63 SER H . 27584 1 166 . 1 1 61 61 SER CA C 13 57.821 0.118 . 1 . . . . . 63 SER CA . 27584 1 167 . 1 1 61 61 SER CB C 13 58.760 0.303 . 1 . . . . . 63 SER CB . 27584 1 168 . 1 1 61 61 SER N N 15 109.642 0.026 . 1 . . . . . 63 SER N . 27584 1 169 . 1 1 62 62 THR H H 1 6.942 0.003 . 1 . . . . . 64 THR H . 27584 1 170 . 1 1 62 62 THR CA C 13 58.162 0.169 . 1 . . . . . 64 THR CA . 27584 1 171 . 1 1 62 62 THR N N 15 108.610 0.008 . 1 . . . . . 64 THR N . 27584 1 172 . 1 1 63 63 PHE H H 1 9.349 0.004 . 1 . . . . . 65 PHE H . 27584 1 173 . 1 1 63 63 PHE CA C 13 54.465 0.138 . 1 . . . . . 65 PHE CA . 27584 1 174 . 1 1 63 63 PHE CB C 13 40.074 0.110 . 1 . . . . . 65 PHE CB . 27584 1 175 . 1 1 63 63 PHE N N 15 116.493 0.027 . 1 . . . . . 65 PHE N . 27584 1 176 . 1 1 64 64 ARG H H 1 8.736 0.005 . 1 . . . . . 66 ARG H . 27584 1 177 . 1 1 64 64 ARG CA C 13 51.284 0.081 . 1 . . . . . 66 ARG CA . 27584 1 178 . 1 1 64 64 ARG CB C 13 32.355 0.073 . 1 . . . . . 66 ARG CB . 27584 1 179 . 1 1 64 64 ARG N N 15 118.789 0.047 . 1 . . . . . 66 ARG N . 27584 1 180 . 1 1 65 65 SER H H 1 9.213 0.004 . 1 . . . . . 67 SER H . 27584 1 181 . 1 1 65 65 SER CA C 13 56.921 0.053 . 1 . . . . . 67 SER CA . 27584 1 182 . 1 1 65 65 SER CB C 13 64.217 0.555 . 1 . . . . . 67 SER CB . 27584 1 183 . 1 1 65 65 SER N N 15 121.726 0.016 . 1 . . . . . 67 SER N . 27584 1 184 . 1 1 66 66 VAL H H 1 8.112 0.006 . 1 . . . . . 68 VAL H . 27584 1 185 . 1 1 66 66 VAL CA C 13 58.548 0.199 . 1 . . . . . 68 VAL CA . 27584 1 186 . 1 1 66 66 VAL CB C 13 32.419 0.079 . 1 . . . . . 68 VAL CB . 27584 1 187 . 1 1 66 66 VAL N N 15 124.783 0.022 . 1 . . . . . 68 VAL N . 27584 1 188 . 1 1 67 67 SER H H 1 8.783 0.005 . 1 . . . . . 69 SER H . 27584 1 189 . 1 1 67 67 SER CA C 13 53.750 0.012 . 1 . . . . . 69 SER CA . 27584 1 190 . 1 1 67 67 SER CB C 13 60.258 0.460 . 1 . . . . . 69 SER CB . 27584 1 191 . 1 1 67 67 SER N N 15 120.538 0.022 . 1 . . . . . 69 SER N . 27584 1 192 . 1 1 68 68 GLU H H 1 8.420 0.008 . 1 . . . . . 70 GLU H . 27584 1 193 . 1 1 68 68 GLU CA C 13 51.270 0.052 . 1 . . . . . 70 GLU CA . 27584 1 194 . 1 1 68 68 GLU CB C 13 30.816 0.170 . 1 . . . . . 70 GLU CB . 27584 1 195 . 1 1 68 68 GLU N N 15 125.600 0.085 . 1 . . . . . 70 GLU N . 27584 1 196 . 1 1 69 69 LEU H H 1 8.839 0.004 . 1 . . . . . 71 LEU H . 27584 1 197 . 1 1 69 69 LEU CA C 13 47.921 0.018 . 1 . . . . . 71 LEU CA . 27584 1 198 . 1 1 69 69 LEU CB C 13 39.468 0.000 . 1 . . . . . 71 LEU CB . 27584 1 199 . 1 1 69 69 LEU N N 15 127.605 0.032 . 1 . . . . . 71 LEU N . 27584 1 200 . 1 1 70 70 PRO CA C 13 60.185 0.154 . 1 . . . . . 72 PRO CA . 27584 1 201 . 1 1 70 70 PRO CB C 13 29.360 0.000 . 1 . . . . . 72 PRO CB . 27584 1 202 . 1 1 71 71 ILE H H 1 8.505 0.004 . 1 . . . . . 73 ILE H . 27584 1 203 . 1 1 71 71 ILE CA C 13 57.579 0.069 . 1 . . . . . 73 ILE CA . 27584 1 204 . 1 1 71 71 ILE CB C 13 37.592 0.107 . 1 . . . . . 73 ILE CB . 27584 1 205 . 1 1 71 71 ILE N N 15 122.887 0.017 . 1 . . . . . 73 ILE N . 27584 1 206 . 1 1 72 72 MET H H 1 8.436 0.006 . 1 . . . . . 74 MET H . 27584 1 207 . 1 1 72 72 MET CA C 13 51.123 0.008 . 1 . . . . . 74 MET CA . 27584 1 208 . 1 1 72 72 MET CB C 13 30.345 0.000 . 1 . . . . . 74 MET CB . 27584 1 209 . 1 1 72 72 MET N N 15 124.264 0.032 . 1 . . . . . 74 MET N . 27584 1 210 . 1 1 78 78 ASN H H 1 7.979 0.006 . 1 . . . . . 80 ASN H . 27584 1 211 . 1 1 78 78 ASN CA C 13 50.206 0.046 . 1 . . . . . 80 ASN CA . 27584 1 212 . 1 1 78 78 ASN CB C 13 35.832 0.000 . 1 . . . . . 80 ASN CB . 27584 1 213 . 1 1 78 78 ASN N N 15 114.498 0.096 . 1 . . . . . 80 ASN N . 27584 1 214 . 1 1 79 79 GLY H H 1 7.664 0.006 . 1 . . . . . 81 GLY H . 27584 1 215 . 1 1 79 79 GLY CA C 13 44.294 0.006 . 1 . . . . . 81 GLY CA . 27584 1 216 . 1 1 79 79 GLY N N 15 108.712 0.090 . 1 . . . . . 81 GLY N . 27584 1 217 . 1 1 81 81 GLU CA C 13 52.918 0.059 . 1 . . . . . 83 GLU CA . 27584 1 218 . 1 1 81 81 GLU CB C 13 29.185 0.000 . 1 . . . . . 83 GLU CB . 27584 1 219 . 1 1 82 82 PHE H H 1 9.143 0.007 . 1 . . . . . 84 PHE H . 27584 1 220 . 1 1 82 82 PHE CA C 13 55.054 0.066 . 1 . . . . . 84 PHE CA . 27584 1 221 . 1 1 82 82 PHE CB C 13 38.216 0.000 . 1 . . . . . 84 PHE CB . 27584 1 222 . 1 1 82 82 PHE N N 15 128.231 0.021 . 1 . . . . . 84 PHE N . 27584 1 223 . 1 1 83 83 LYS H H 1 9.276 0.004 . 1 . . . . . 85 LYS H . 27584 1 224 . 1 1 83 83 LYS CA C 13 51.726 0.127 . 1 . . . . . 85 LYS CA . 27584 1 225 . 1 1 83 83 LYS CB C 13 34.180 0.068 . 1 . . . . . 85 LYS CB . 27584 1 226 . 1 1 83 83 LYS N N 15 123.379 0.024 . 1 . . . . . 85 LYS N . 27584 1 227 . 1 1 84 84 CYS H H 1 8.767 0.005 . 1 . . . . . 86 CYS H . 27584 1 228 . 1 1 84 84 CYS CA C 13 49.771 0.071 . 1 . . . . . 86 CYS CA . 27584 1 229 . 1 1 84 84 CYS CB C 13 41.305 0.185 . 1 . . . . . 86 CYS CB . 27584 1 230 . 1 1 84 84 CYS N N 15 125.010 0.031 . 1 . . . . . 86 CYS N . 27584 1 231 . 1 1 85 85 ARG H H 1 9.210 0.004 . 1 . . . . . 87 ARG H . 27584 1 232 . 1 1 85 85 ARG CA C 13 51.126 0.075 . 1 . . . . . 87 ARG CA . 27584 1 233 . 1 1 85 85 ARG CB C 13 30.952 0.000 . 1 . . . . . 87 ARG CB . 27584 1 234 . 1 1 85 85 ARG N N 15 127.324 0.012 . 1 . . . . . 87 ARG N . 27584 1 235 . 1 1 86 86 VAL CA C 13 57.347 0.005 . 1 . . . . . 88 VAL CA . 27584 1 236 . 1 1 86 86 VAL CB C 13 31.182 0.000 . 1 . . . . . 88 VAL CB . 27584 1 237 . 1 1 87 87 ASN H H 1 8.350 0.006 . 1 . . . . . 89 ASN H . 27584 1 238 . 1 1 87 87 ASN CA C 13 48.082 0.086 . 1 . . . . . 89 ASN CA . 27584 1 239 . 1 1 87 87 ASN CB C 13 39.711 0.182 . 1 . . . . . 89 ASN CB . 27584 1 240 . 1 1 87 87 ASN N N 15 121.631 0.026 . 1 . . . . . 89 ASN N . 27584 1 241 . 1 1 88 88 SER H H 1 7.727 0.006 . 1 . . . . . 90 SER H . 27584 1 242 . 1 1 88 88 SER CA C 13 53.959 0.084 . 1 . . . . . 90 SER CA . 27584 1 243 . 1 1 88 88 SER CB C 13 61.563 0.014 . 1 . . . . . 90 SER CB . 27584 1 244 . 1 1 88 88 SER N N 15 114.276 0.046 . 1 . . . . . 90 SER N . 27584 1 245 . 1 1 89 89 ALA H H 1 8.954 0.010 . 1 . . . . . 91 ALA H . 27584 1 246 . 1 1 89 89 ALA CA C 13 51.463 0.086 . 1 . . . . . 91 ALA CA . 27584 1 247 . 1 1 89 89 ALA CB C 13 15.542 0.000 . 1 . . . . . 91 ALA CB . 27584 1 248 . 1 1 89 89 ALA N N 15 126.998 0.008 . 1 . . . . . 91 ALA N . 27584 1 249 . 1 1 90 90 ALA H H 1 7.914 0.019 . 1 . . . . . 92 ALA H . 27584 1 250 . 1 1 90 90 ALA CA C 13 49.401 0.031 . 1 . . . . . 92 ALA CA . 27584 1 251 . 1 1 90 90 ALA CB C 13 16.741 0.094 . 1 . . . . . 92 ALA CB . 27584 1 252 . 1 1 90 90 ALA N N 15 117.227 0.066 . 1 . . . . . 92 ALA N . 27584 1 253 . 1 1 91 91 PHE H H 1 7.484 0.005 . 1 . . . . . 93 PHE H . 27584 1 254 . 1 1 91 91 PHE CA C 13 50.101 0.083 . 1 . . . . . 93 PHE CA . 27584 1 255 . 1 1 91 91 PHE CB C 13 34.738 0.000 . 1 . . . . . 93 PHE CB . 27584 1 256 . 1 1 91 91 PHE N N 15 119.844 0.017 . 1 . . . . . 93 PHE N . 27584 1 257 . 1 1 92 92 PRO CA C 13 61.469 0.100 . 1 . . . . . 94 PRO CA . 27584 1 258 . 1 1 92 92 PRO CB C 13 29.052 0.000 . 1 . . . . . 94 PRO CB . 27584 1 259 . 1 1 93 93 ALA H H 1 7.314 0.003 . 1 . . . . . 95 ALA H . 27584 1 260 . 1 1 93 93 ALA CA C 13 47.447 0.036 . 1 . . . . . 95 ALA CA . 27584 1 261 . 1 1 93 93 ALA CB C 13 17.029 0.000 . 1 . . . . . 95 ALA CB . 27584 1 262 . 1 1 93 93 ALA N N 15 118.157 0.033 . 1 . . . . . 95 ALA N . 27584 1 263 . 1 1 94 94 PRO CA C 13 60.089 0.297 . 1 . . . . . 96 PRO CA . 27584 1 264 . 1 1 94 94 PRO CB C 13 29.109 0.151 . 1 . . . . . 96 PRO CB . 27584 1 265 . 1 1 95 95 ILE H H 1 8.123 0.002 . 1 . . . . . 97 ILE H . 27584 1 266 . 1 1 95 95 ILE CA C 13 58.474 0.141 . 1 . . . . . 97 ILE CA . 27584 1 267 . 1 1 95 95 ILE CB C 13 36.050 0.027 . 1 . . . . . 97 ILE CB . 27584 1 268 . 1 1 95 95 ILE N N 15 121.080 0.027 . 1 . . . . . 97 ILE N . 27584 1 269 . 1 1 96 96 GLU H H 1 8.399 0.008 . 1 . . . . . 98 GLU H . 27584 1 270 . 1 1 96 96 GLU CA C 13 53.654 0.132 . 1 . . . . . 98 GLU CA . 27584 1 271 . 1 1 96 96 GLU CB C 13 27.576 0.082 . 1 . . . . . 98 GLU CB . 27584 1 272 . 1 1 96 96 GLU N N 15 125.099 0.177 . 1 . . . . . 98 GLU N . 27584 1 273 . 1 1 97 97 LYS H H 1 8.303 0.003 . 1 . . . . . 99 LYS H . 27584 1 274 . 1 1 97 97 LYS CA C 13 53.467 0.067 . 1 . . . . . 99 LYS CA . 27584 1 275 . 1 1 97 97 LYS CB C 13 30.440 0.147 . 1 . . . . . 99 LYS CB . 27584 1 276 . 1 1 97 97 LYS N N 15 123.206 0.042 . 1 . . . . . 99 LYS N . 27584 1 277 . 1 1 98 98 THR H H 1 8.238 0.002 . 1 . . . . . 100 THR H . 27584 1 278 . 1 1 98 98 THR CA C 13 59.228 0.061 . 1 . . . . . 100 THR CA . 27584 1 279 . 1 1 98 98 THR CB C 13 67.277 0.000 . 1 . . . . . 100 THR CB . 27584 1 280 . 1 1 98 98 THR N N 15 117.000 0.028 . 1 . . . . . 100 THR N . 27584 1 281 . 1 1 99 99 ILE H H 1 7.697 0.004 . 1 . . . . . 101 ILE H . 27584 1 282 . 1 1 99 99 ILE CA C 13 60.105 0.126 . 1 . . . . . 101 ILE CA . 27584 1 283 . 1 1 99 99 ILE CB C 13 36.668 0.000 . 1 . . . . . 101 ILE CB . 27584 1 284 . 1 1 99 99 ILE N N 15 127.368 0.024 . 1 . . . . . 101 ILE N . 27584 1 stop_ save_