data_27198 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27198 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Dm. Par3 PDZ3 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-02 _Entry.Accession_date 2017-08-02 _Entry.Last_release_date 2017-08-02 _Entry.Original_release_date 2017-08-02 _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 . 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 Bruekner Susanne . R. . . 27198 2 Renschler Fabian . A. . . 27198 3 Wiesner Silke . . . . 27198 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27198 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 268 27198 '15N chemical shifts' 89 27198 '1H chemical shifts' 89 27198 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 1 . . 2018-02-15 . original BMRB . 27198 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27197 'Chemical Shift Assignments for Dm. Par3 PDZ1 domain' 27198 BMRB 27203 'Chemical Shift Assignments for Dm. Par3 PDZ2 domain' 27198 BMRB 27204 'Chemical Shift Assignments for Hs. Par3 PDZ2 domain' 27198 BMRB 27205 'Chemical Shift Assignments for Hs. Par3 PDZ3 domain' 27198 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27198 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1126/scisignal.aam9899 _Citation.PubMed_ID 29440511 _Citation.Full_citation . _Citation.Title ; Structural basis for the interaction between the cell polarity proteins Par3 and Par6 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Signal.' _Citation.Journal_name_full 'Science signaling' _Citation.Journal_volume 11 _Citation.Journal_issue 517 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1937-9145 _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 9899 _Citation.Page_last 9899 _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 Fabian Renschler F. A. . . 27198 1 2 Susanne Bruekner S. R. . . 27198 1 3 Paulin Salomon P. L. . . 27198 1 4 Amrita Mukherjee A. . . . 27198 1 5 Lars Kullmann L. . . . 27198 1 6 Mira Schutz-Stoffregen M. C. . . 27198 1 7 Christine Henzler C. . . . 27198 1 8 Tony Pawson T. . . . 27198 1 9 Michael Krahn M. P. . . 27198 1 10 Silke Wiesner S. . . . 27198 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'PDZ domain' 27198 1 'Par proteins' 27198 1 Par3 27198 1 Par6 27198 1 'cell polarity' 27198 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27198 _Assembly.ID 1 _Assembly.Name 'Par3 PDZ3 domain' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Par3 PDZ3 domain' 1 $Par3_PDZ3_domain A . yes native no no . . . 27198 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2KOH . . X-ray . 'human ortholog' . 27198 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Par3_PDZ3_domain _Entity.Sf_category entity _Entity.Sf_framecode Par3_PDZ3_domain _Entity.Entry_ID 27198 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Par3_PDZ3_domain _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 ; NSWHSREELTLHIPVHDTEK AGLGVSVKGKTCSDGDLGIF VKNVIHGGAASRDGRLRMND QLLSVNGVSLRGQNNAEAME TLRRAMVNTPGKHPGTITLL VGRKILRS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 667-685 of the natural sequence were deleted from the domain' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 2 ASN . 27198 1 2 3 SER . 27198 1 3 4 TRP . 27198 1 4 5 HIS . 27198 1 5 6 SER . 27198 1 6 7 ARG . 27198 1 7 8 GLU . 27198 1 8 9 GLU . 27198 1 9 10 LEU . 27198 1 10 11 THR . 27198 1 11 12 LEU . 27198 1 12 13 HIS . 27198 1 13 14 ILE . 27198 1 14 15 PRO . 27198 1 15 16 VAL . 27198 1 16 17 HIS . 27198 1 17 18 ASP . 27198 1 18 19 THR . 27198 1 19 20 GLU . 27198 1 20 21 LYS . 27198 1 21 22 ALA . 27198 1 22 23 GLY . 27198 1 23 24 LEU . 27198 1 24 25 GLY . 27198 1 25 26 VAL . 27198 1 26 27 SER . 27198 1 27 28 VAL . 27198 1 28 29 LYS . 27198 1 29 30 GLY . 27198 1 30 31 LYS . 27198 1 31 32 THR . 27198 1 32 33 CYS . 27198 1 33 34 SER . 27198 1 34 35 ASP . 27198 1 35 36 GLY . 27198 1 36 37 ASP . 27198 1 37 38 LEU . 27198 1 38 39 GLY . 27198 1 39 40 ILE . 27198 1 40 41 PHE . 27198 1 41 42 VAL . 27198 1 42 43 LYS . 27198 1 43 44 ASN . 27198 1 44 45 VAL . 27198 1 45 46 ILE . 27198 1 46 47 HIS . 27198 1 47 48 GLY . 27198 1 48 49 GLY . 27198 1 49 50 ALA . 27198 1 50 51 ALA . 27198 1 51 52 SER . 27198 1 52 53 ARG . 27198 1 53 54 ASP . 27198 1 54 55 GLY . 27198 1 55 56 ARG . 27198 1 56 57 LEU . 27198 1 57 58 ARG . 27198 1 58 59 MET . 27198 1 59 60 ASN . 27198 1 60 61 ASP . 27198 1 61 62 GLN . 27198 1 62 63 LEU . 27198 1 63 64 LEU . 27198 1 64 65 SER . 27198 1 65 66 VAL . 27198 1 66 67 ASN . 27198 1 67 68 GLY . 27198 1 68 69 VAL . 27198 1 69 70 SER . 27198 1 70 71 LEU . 27198 1 71 72 ARG . 27198 1 72 73 GLY . 27198 1 73 74 GLN . 27198 1 74 75 ASN . 27198 1 75 76 ASN . 27198 1 76 77 ALA . 27198 1 77 78 GLU . 27198 1 78 79 ALA . 27198 1 79 80 MET . 27198 1 80 81 GLU . 27198 1 81 82 THR . 27198 1 82 83 LEU . 27198 1 83 84 ARG . 27198 1 84 85 ARG . 27198 1 85 86 ALA . 27198 1 86 87 MET . 27198 1 87 88 VAL . 27198 1 88 89 ASN . 27198 1 89 90 THR . 27198 1 90 91 PRO . 27198 1 91 92 GLY . 27198 1 92 93 LYS . 27198 1 93 94 HIS . 27198 1 94 95 PRO . 27198 1 95 96 GLY . 27198 1 96 97 THR . 27198 1 97 98 ILE . 27198 1 98 99 THR . 27198 1 99 100 LEU . 27198 1 100 101 LEU . 27198 1 101 102 VAL . 27198 1 102 103 GLY . 27198 1 103 104 ARG . 27198 1 104 105 LYS . 27198 1 105 106 ILE . 27198 1 106 107 LEU . 27198 1 107 108 ARG . 27198 1 108 109 SER . 27198 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 . ASN 1 1 27198 1 . SER 2 2 27198 1 . TRP 3 3 27198 1 . HIS 4 4 27198 1 . SER 5 5 27198 1 . ARG 6 6 27198 1 . GLU 7 7 27198 1 . GLU 8 8 27198 1 . LEU 9 9 27198 1 . THR 10 10 27198 1 . LEU 11 11 27198 1 . HIS 12 12 27198 1 . ILE 13 13 27198 1 . PRO 14 14 27198 1 . VAL 15 15 27198 1 . HIS 16 16 27198 1 . ASP 17 17 27198 1 . THR 18 18 27198 1 . GLU 19 19 27198 1 . LYS 20 20 27198 1 . ALA 21 21 27198 1 . GLY 22 22 27198 1 . LEU 23 23 27198 1 . GLY 24 24 27198 1 . VAL 25 25 27198 1 . SER 26 26 27198 1 . VAL 27 27 27198 1 . LYS 28 28 27198 1 . GLY 29 29 27198 1 . LYS 30 30 27198 1 . THR 31 31 27198 1 . CYS 32 32 27198 1 . SER 33 33 27198 1 . ASP 34 34 27198 1 . GLY 35 35 27198 1 . ASP 36 36 27198 1 . LEU 37 37 27198 1 . GLY 38 38 27198 1 . ILE 39 39 27198 1 . PHE 40 40 27198 1 . VAL 41 41 27198 1 . LYS 42 42 27198 1 . ASN 43 43 27198 1 . VAL 44 44 27198 1 . ILE 45 45 27198 1 . HIS 46 46 27198 1 . GLY 47 47 27198 1 . GLY 48 48 27198 1 . ALA 49 49 27198 1 . ALA 50 50 27198 1 . SER 51 51 27198 1 . ARG 52 52 27198 1 . ASP 53 53 27198 1 . GLY 54 54 27198 1 . ARG 55 55 27198 1 . LEU 56 56 27198 1 . ARG 57 57 27198 1 . MET 58 58 27198 1 . ASN 59 59 27198 1 . ASP 60 60 27198 1 . GLN 61 61 27198 1 . LEU 62 62 27198 1 . LEU 63 63 27198 1 . SER 64 64 27198 1 . VAL 65 65 27198 1 . ASN 66 66 27198 1 . GLY 67 67 27198 1 . VAL 68 68 27198 1 . SER 69 69 27198 1 . LEU 70 70 27198 1 . ARG 71 71 27198 1 . GLY 72 72 27198 1 . GLN 73 73 27198 1 . ASN 74 74 27198 1 . ASN 75 75 27198 1 . ALA 76 76 27198 1 . GLU 77 77 27198 1 . ALA 78 78 27198 1 . MET 79 79 27198 1 . GLU 80 80 27198 1 . THR 81 81 27198 1 . LEU 82 82 27198 1 . ARG 83 83 27198 1 . ARG 84 84 27198 1 . ALA 85 85 27198 1 . MET 86 86 27198 1 . VAL 87 87 27198 1 . ASN 88 88 27198 1 . THR 89 89 27198 1 . PRO 90 90 27198 1 . GLY 91 91 27198 1 . LYS 92 92 27198 1 . HIS 93 93 27198 1 . PRO 94 94 27198 1 . GLY 95 95 27198 1 . THR 96 96 27198 1 . ILE 97 97 27198 1 . THR 98 98 27198 1 . LEU 99 99 27198 1 . LEU 100 100 27198 1 . VAL 101 101 27198 1 . GLY 102 102 27198 1 . ARG 103 103 27198 1 . LYS 104 104 27198 1 . ILE 105 105 27198 1 . LEU 106 106 27198 1 . ARG 107 107 27198 1 . SER 108 108 27198 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 27198 _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 $Par3_PDZ3_domain . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 27198 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 27198 _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 $Par3_PDZ3_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pETM-30 . . . 27198 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27198 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Par3 PDZ3 domain' '[U-100% 13C; U-100% 15N]' . . 1 $Par3_PDZ3_domain . . 1 . . mM . . . . 27198 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27198 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27198 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27198 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 27198 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 27198 1 pH 6.5 . pH 27198 1 pressure 1 . atm 27198 1 temperature 293 . K 27198 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27198 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 27198 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27198 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27198 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27198 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27198 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27198 1 2 spectrometer_2 Bruker Avance . 800 . . . 27198 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 27198 _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 . . . . . . . . . . . . . . . . . . . . . 27198 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27198 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27198 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27198 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27198 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27198 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 27198 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0 na indirect . . . . . . 27198 1 H 1 water protons . . . . ppm 4.8 internal indirect 1 . . . . . 27198 1 N 15 water protons . . . . ppm 0 na indirect . . . . . . 27198 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27198 _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' . . . 27198 1 2 '3D CBCA(CO)NH' . . . 27198 1 3 '3D HNCACB' . . . 27198 1 4 '3D C(CO)NH' . . . 27198 1 5 '3D HNCO' . . . 27198 1 6 '3D HN(CA)CO' . . . 27198 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 SER CA C 13 58.426 0.000 . 1 . . . . . 6 SER CA . 27198 1 2 . 1 1 5 5 SER CB C 13 64.204 0.000 . 1 . . . . . 6 SER CB . 27198 1 3 . 1 1 6 6 ARG H H 1 8.411 0.000 . 1 . . . . . 7 ARG H . 27198 1 4 . 1 1 6 6 ARG CA C 13 55.146 0.417 . 1 . . . . . 7 ARG CA . 27198 1 5 . 1 1 6 6 ARG CB C 13 32.931 0.154 . 1 . . . . . 7 ARG CB . 27198 1 6 . 1 1 6 6 ARG N N 15 122.776 0.000 . 1 . . . . . 7 ARG N . 27198 1 7 . 1 1 7 7 GLU H H 1 8.383 0.000 . 1 . . . . . 8 GLU H . 27198 1 8 . 1 1 7 7 GLU CA C 13 56.000 0.000 . 1 . . . . . 8 GLU CA . 27198 1 9 . 1 1 7 7 GLU CB C 13 32.371 0.000 . 1 . . . . . 8 GLU CB . 27198 1 10 . 1 1 7 7 GLU N N 15 121.919 0.063 . 1 . . . . . 8 GLU N . 27198 1 11 . 1 1 8 8 GLU C C 13 176.104 0.000 . 1 . . . . . 9 GLU C . 27198 1 12 . 1 1 8 8 GLU CA C 13 47.161 11.234 . 1 . . . . . 9 GLU CA . 27198 1 13 . 1 1 8 8 GLU CB C 13 31.158 0.000 . 1 . . . . . 9 GLU CB . 27198 1 14 . 1 1 9 9 LEU H H 1 9.204 0.000 . 1 . . . . . 10 LEU H . 27198 1 15 . 1 1 9 9 LEU C C 13 175.102 0.000 . 1 . . . . . 10 LEU C . 27198 1 16 . 1 1 9 9 LEU CA C 13 54.345 0.020 . 1 . . . . . 10 LEU CA . 27198 1 17 . 1 1 9 9 LEU CB C 13 44.937 0.202 . 1 . . . . . 10 LEU CB . 27198 1 18 . 1 1 9 9 LEU N N 15 124.572 0.000 . 1 . . . . . 10 LEU N . 27198 1 19 . 1 1 10 10 THR H H 1 8.566 0.000 . 1 . . . . . 11 THR H . 27198 1 20 . 1 1 10 10 THR C C 13 173.747 0.000 . 1 . . . . . 11 THR C . 27198 1 21 . 1 1 10 10 THR CA C 13 62.673 0.145 . 1 . . . . . 11 THR CA . 27198 1 22 . 1 1 10 10 THR CB C 13 69.229 0.116 . 1 . . . . . 11 THR CB . 27198 1 23 . 1 1 10 10 THR N N 15 119.932 0.000 . 1 . . . . . 11 THR N . 27198 1 24 . 1 1 11 11 LEU H H 1 9.209 0.000 . 1 . . . . . 12 LEU H . 27198 1 25 . 1 1 11 11 LEU C C 13 174.193 0.000 . 1 . . . . . 12 LEU C . 27198 1 26 . 1 1 11 11 LEU CA C 13 53.500 0.132 . 1 . . . . . 12 LEU CA . 27198 1 27 . 1 1 11 11 LEU CB C 13 44.792 0.231 . 1 . . . . . 12 LEU CB . 27198 1 28 . 1 1 11 11 LEU N N 15 127.720 0.000 . 1 . . . . . 12 LEU N . 27198 1 29 . 1 1 12 12 HIS H H 1 8.354 0.000 . 1 . . . . . 13 HIS H . 27198 1 30 . 1 1 12 12 HIS C C 13 174.804 0.000 . 1 . . . . . 13 HIS C . 27198 1 31 . 1 1 12 12 HIS CA C 13 54.961 0.115 . 1 . . . . . 13 HIS CA . 27198 1 32 . 1 1 12 12 HIS CB C 13 29.714 0.116 . 1 . . . . . 13 HIS CB . 27198 1 33 . 1 1 12 12 HIS N N 15 123.588 0.000 . 1 . . . . . 13 HIS N . 27198 1 34 . 1 1 13 13 ILE H H 1 9.159 0.000 . 1 . . . . . 14 ILE H . 27198 1 35 . 1 1 13 13 ILE CA C 13 59.235 0.000 . 1 . . . . . 14 ILE CA . 27198 1 36 . 1 1 13 13 ILE CB C 13 40.402 0.000 . 1 . . . . . 14 ILE CB . 27198 1 37 . 1 1 13 13 ILE N N 15 127.924 0.000 . 1 . . . . . 14 ILE N . 27198 1 38 . 1 1 14 14 PRO C C 13 175.992 0.000 . 1 . . . . . 15 PRO C . 27198 1 39 . 1 1 14 14 PRO CA C 13 62.961 0.000 . 1 . . . . . 15 PRO CA . 27198 1 40 . 1 1 14 14 PRO CB C 13 32.402 0.000 . 1 . . . . . 15 PRO CB . 27198 1 41 . 1 1 15 15 VAL H H 1 8.213 0.000 . 1 . . . . . 16 VAL H . 27198 1 42 . 1 1 15 15 VAL C C 13 176.572 0.000 . 1 . . . . . 16 VAL C . 27198 1 43 . 1 1 15 15 VAL CA C 13 62.050 1.345 . 1 . . . . . 16 VAL CA . 27198 1 44 . 1 1 15 15 VAL CB C 13 33.775 0.884 . 1 . . . . . 16 VAL CB . 27198 1 45 . 1 1 15 15 VAL N N 15 120.338 0.000 . 1 . . . . . 16 VAL N . 27198 1 46 . 1 1 16 16 HIS H H 1 8.195 0.000 . 1 . . . . . 17 HIS H . 27198 1 47 . 1 1 16 16 HIS CA C 13 60.853 0.000 . 1 . . . . . 17 HIS CA . 27198 1 48 . 1 1 16 16 HIS CB C 13 29.822 0.000 . 1 . . . . . 17 HIS CB . 27198 1 49 . 1 1 16 16 HIS N N 15 120.338 0.000 . 1 . . . . . 17 HIS N . 27198 1 50 . 1 1 17 17 ASP C C 13 176.784 0.000 . 1 . . . . . 18 ASP C . 27198 1 51 . 1 1 17 17 ASP CA C 13 55.942 0.000 . 1 . . . . . 18 ASP CA . 27198 1 52 . 1 1 17 17 ASP CB C 13 40.878 0.000 . 1 . . . . . 18 ASP CB . 27198 1 53 . 1 1 18 18 THR H H 1 8.070 0.000 . 1 . . . . . 19 THR H . 27198 1 54 . 1 1 18 18 THR C C 13 175.170 0.000 . 1 . . . . . 19 THR C . 27198 1 55 . 1 1 18 18 THR CA C 13 62.355 0.231 . 1 . . . . . 19 THR CA . 27198 1 56 . 1 1 18 18 THR CB C 13 69.461 0.058 . 1 . . . . . 19 THR CB . 27198 1 57 . 1 1 18 18 THR N N 15 109.845 0.000 . 1 . . . . . 19 THR N . 27198 1 58 . 1 1 19 19 GLU H H 1 8.077 0.000 . 1 . . . . . 20 GLU H . 27198 1 59 . 1 1 19 19 GLU C C 13 177.018 0.000 . 1 . . . . . 20 GLU C . 27198 1 60 . 1 1 19 19 GLU CA C 13 57.235 0.036 . 1 . . . . . 20 GLU CA . 27198 1 61 . 1 1 19 19 GLU CB C 13 29.917 0.087 . 1 . . . . . 20 GLU CB . 27198 1 62 . 1 1 19 19 GLU N N 15 122.642 0.000 . 1 . . . . . 20 GLU N . 27198 1 63 . 1 1 20 20 LYS H H 1 8.348 0.000 . 1 . . . . . 21 LYS H . 27198 1 64 . 1 1 20 20 LYS C C 13 174.766 0.000 . 1 . . . . . 21 LYS C . 27198 1 65 . 1 1 20 20 LYS CA C 13 57.907 0.058 . 1 . . . . . 21 LYS CA . 27198 1 66 . 1 1 20 20 LYS CB C 13 32.574 0.087 . 1 . . . . . 21 LYS CB . 27198 1 67 . 1 1 20 20 LYS N N 15 123.588 0.000 . 1 . . . . . 21 LYS N . 27198 1 68 . 1 1 21 21 ALA H H 1 8.426 0.000 . 1 . . . . . 22 ALA H . 27198 1 69 . 1 1 21 21 ALA C C 13 178.101 0.000 . 1 . . . . . 22 ALA C . 27198 1 70 . 1 1 21 21 ALA CA C 13 52.794 0.087 . 1 . . . . . 22 ALA CA . 27198 1 71 . 1 1 21 21 ALA CB C 13 19.459 0.029 . 1 . . . . . 22 ALA CB . 27198 1 72 . 1 1 21 21 ALA N N 15 121.525 0.000 . 1 . . . . . 22 ALA N . 27198 1 73 . 1 1 22 22 GLY H H 1 8.038 0.000 . 1 . . . . . 23 GLY H . 27198 1 74 . 1 1 22 22 GLY CA C 13 45.948 0.000 . 1 . . . . . 23 GLY CA . 27198 1 75 . 1 1 22 22 GLY N N 15 106.595 0.000 . 1 . . . . . 23 GLY N . 27198 1 76 . 1 1 23 23 LEU C C 13 177.230 0.000 . 1 . . . . . 24 LEU C . 27198 1 77 . 1 1 23 23 LEU CA C 13 56.520 0.000 . 1 . . . . . 24 LEU CA . 27198 1 78 . 1 1 23 23 LEU CB C 13 43.695 0.000 . 1 . . . . . 24 LEU CB . 27198 1 79 . 1 1 24 24 GLY H H 1 8.491 0.000 . 1 . . . . . 25 GLY H . 27198 1 80 . 1 1 24 24 GLY C C 13 174.617 0.000 . 1 . . . . . 25 GLY C . 27198 1 81 . 1 1 24 24 GLY CA C 13 47.739 0.115 . 1 . . . . . 25 GLY CA . 27198 1 82 . 1 1 24 24 GLY N N 15 107.002 0.000 . 1 . . . . . 25 GLY N . 27198 1 83 . 1 1 25 25 VAL H H 1 7.966 0.000 . 1 . . . . . 26 VAL H . 27198 1 84 . 1 1 25 25 VAL C C 13 174.426 0.000 . 1 . . . . . 26 VAL C . 27198 1 85 . 1 1 25 25 VAL CA C 13 59.784 0.087 . 1 . . . . . 26 VAL CA . 27198 1 86 . 1 1 25 25 VAL CB C 13 36.185 0.058 . 1 . . . . . 26 VAL CB . 27198 1 87 . 1 1 25 25 VAL N N 15 115.228 0.000 . 1 . . . . . 26 VAL N . 27198 1 88 . 1 1 26 26 SER H H 1 8.751 0.000 . 1 . . . . . 27 SER H . 27198 1 89 . 1 1 26 26 SER C C 13 174.830 0.000 . 1 . . . . . 27 SER C . 27198 1 90 . 1 1 26 26 SER CA C 13 56.520 0.058 . 1 . . . . . 27 SER CA . 27198 1 91 . 1 1 26 26 SER CB C 13 65.012 0.115 . 1 . . . . . 27 SER CB . 27198 1 92 . 1 1 26 26 SER N N 15 119.291 0.000 . 1 . . . . . 27 SER N . 27198 1 93 . 1 1 27 27 VAL H H 1 8.928 0.000 . 1 . . . . . 28 VAL H . 27198 1 94 . 1 1 27 27 VAL C C 13 174.044 0.000 . 1 . . . . . 28 VAL C . 27198 1 95 . 1 1 27 27 VAL CA C 13 59.899 0.144 . 1 . . . . . 28 VAL CA . 27198 1 96 . 1 1 27 27 VAL CB C 13 35.606 0.058 . 1 . . . . . 28 VAL CB . 27198 1 97 . 1 1 27 27 VAL N N 15 119.595 0.000 . 1 . . . . . 28 VAL N . 27198 1 98 . 1 1 28 28 LYS H H 1 9.197 0.000 . 1 . . . . . 29 LYS H . 27198 1 99 . 1 1 28 28 LYS C C 13 175.042 0.000 . 1 . . . . . 29 LYS C . 27198 1 100 . 1 1 28 28 LYS CA C 13 54.816 0.202 . 1 . . . . . 29 LYS CA . 27198 1 101 . 1 1 28 28 LYS CB C 13 36.965 0.087 . 1 . . . . . 29 LYS CB . 27198 1 102 . 1 1 28 28 LYS N N 15 119.697 0.000 . 1 . . . . . 29 LYS N . 27198 1 103 . 1 1 29 29 GLY H H 1 9.057 0.000 . 1 . . . . . 30 GLY H . 27198 1 104 . 1 1 29 29 GLY C C 13 173.640 0.000 . 1 . . . . . 30 GLY C . 27198 1 105 . 1 1 29 29 GLY CA C 13 45.162 0.035 . 1 . . . . . 30 GLY CA . 27198 1 106 . 1 1 29 29 GLY N N 15 112.080 0.000 . 1 . . . . . 30 GLY N . 27198 1 107 . 1 1 30 30 LYS H H 1 8.696 0.000 . 1 . . . . . 31 LYS H . 27198 1 108 . 1 1 30 30 LYS CA C 13 55.885 0.000 . 1 . . . . . 31 LYS CA . 27198 1 109 . 1 1 30 30 LYS CB C 13 36.546 0.000 . 1 . . . . . 31 LYS CB . 27198 1 110 . 1 1 30 30 LYS N N 15 121.557 0.000 . 1 . . . . . 31 LYS N . 27198 1 111 . 1 1 32 32 CYS CA C 13 55.790 0.000 . 1 . . . . . 33 CYS CA . 27198 1 112 . 1 1 32 32 CYS CB C 13 31.227 0.000 . 1 . . . . . 33 CYS CB . 27198 1 113 . 1 1 33 33 SER H H 1 7.977 0.000 . 1 . . . . . 34 SER H . 27198 1 114 . 1 1 33 33 SER CA C 13 60.258 0.000 . 1 . . . . . 34 SER CA . 27198 1 115 . 1 1 33 33 SER CB C 13 65.403 0.000 . 1 . . . . . 34 SER CB . 27198 1 116 . 1 1 33 33 SER N N 15 123.588 0.000 . 1 . . . . . 34 SER N . 27198 1 117 . 1 1 34 34 ASP C C 13 175.552 0.000 . 1 . . . . . 35 ASP C . 27198 1 118 . 1 1 34 34 ASP CA C 13 54.729 0.000 . 1 . . . . . 35 ASP CA . 27198 1 119 . 1 1 34 34 ASP CB C 13 41.904 0.000 . 1 . . . . . 35 ASP CB . 27198 1 120 . 1 1 35 35 GLY H H 1 7.761 0.000 . 1 . . . . . 36 GLY H . 27198 1 121 . 1 1 35 35 GLY C C 13 172.876 0.000 . 1 . . . . . 36 GLY C . 27198 1 122 . 1 1 35 35 GLY CA C 13 44.760 0.087 . 1 . . . . . 36 GLY CA . 27198 1 123 . 1 1 35 35 GLY N N 15 108.830 0.000 . 1 . . . . . 36 GLY N . 27198 1 124 . 1 1 36 36 ASP H H 1 8.576 0.000 . 1 . . . . . 37 ASP H . 27198 1 125 . 1 1 36 36 ASP C C 13 177.273 0.000 . 1 . . . . . 37 ASP C . 27198 1 126 . 1 1 36 36 ASP CA C 13 55.844 0.013 . 1 . . . . . 37 ASP CA . 27198 1 127 . 1 1 36 36 ASP CB C 13 40.213 0.075 . 1 . . . . . 37 ASP CB . 27198 1 128 . 1 1 36 36 ASP N N 15 121.424 0.000 . 1 . . . . . 37 ASP N . 27198 1 129 . 1 1 37 37 LEU H H 1 8.767 0.000 . 1 . . . . . 38 LEU H . 27198 1 130 . 1 1 37 37 LEU CA C 13 55.472 0.000 . 1 . . . . . 38 LEU CA . 27198 1 131 . 1 1 37 37 LEU CB C 13 45.194 0.000 . 1 . . . . . 38 LEU CB . 27198 1 132 . 1 1 37 37 LEU N N 15 120.338 0.000 . 1 . . . . . 38 LEU N . 27198 1 133 . 1 1 39 39 ILE C C 13 174.469 0.000 . 1 . . . . . 40 ILE C . 27198 1 134 . 1 1 39 39 ILE CA C 13 58.600 0.000 . 1 . . . . . 40 ILE CA . 27198 1 135 . 1 1 39 39 ILE CB C 13 38.842 0.000 . 1 . . . . . 40 ILE CB . 27198 1 136 . 1 1 40 40 PHE H H 1 8.918 0.000 . 1 . . . . . 41 PHE H . 27198 1 137 . 1 1 40 40 PHE C C 13 175.828 0.000 . 1 . . . . . 41 PHE C . 27198 1 138 . 1 1 40 40 PHE CA C 13 55.590 0.168 . 1 . . . . . 41 PHE CA . 27198 1 139 . 1 1 40 40 PHE CB C 13 43.887 0.077 . 1 . . . . . 41 PHE CB . 27198 1 140 . 1 1 40 40 PHE N N 15 122.776 0.000 . 1 . . . . . 41 PHE N . 27198 1 141 . 1 1 41 41 VAL H H 1 9.086 0.000 . 1 . . . . . 42 VAL H . 27198 1 142 . 1 1 41 41 VAL C C 13 175.786 0.000 . 1 . . . . . 42 VAL C . 27198 1 143 . 1 1 41 41 VAL CA C 13 64.868 0.144 . 1 . . . . . 42 VAL CA . 27198 1 144 . 1 1 41 41 VAL CB C 13 32.285 0.029 . 1 . . . . . 42 VAL CB . 27198 1 145 . 1 1 41 41 VAL N N 15 120.611 0.000 . 1 . . . . . 42 VAL N . 27198 1 146 . 1 1 42 42 LYS H H 1 9.548 0.000 . 1 . . . . . 43 LYS H . 27198 1 147 . 1 1 42 42 LYS C C 13 174.830 0.000 . 1 . . . . . 43 LYS C . 27198 1 148 . 1 1 42 42 LYS CA C 13 57.185 0.203 . 1 . . . . . 43 LYS CA . 27198 1 149 . 1 1 42 42 LYS CB C 13 33.672 0.145 . 1 . . . . . 43 LYS CB . 27198 1 150 . 1 1 42 42 LYS N N 15 107.408 0.000 . 1 . . . . . 43 LYS N . 27198 1 151 . 1 1 43 43 ASN H H 1 7.611 0.000 . 1 . . . . . 44 ASN H . 27198 1 152 . 1 1 43 43 ASN C C 13 172.812 0.000 . 1 . . . . . 44 ASN C . 27198 1 153 . 1 1 43 43 ASN CA C 13 53.198 0.087 . 1 . . . . . 44 ASN CA . 27198 1 154 . 1 1 43 43 ASN CB C 13 42.135 0.058 . 1 . . . . . 44 ASN CB . 27198 1 155 . 1 1 43 43 ASN N N 15 112.994 0.000 . 1 . . . . . 44 ASN N . 27198 1 156 . 1 1 44 44 VAL H H 1 8.576 0.000 . 1 . . . . . 45 VAL H . 27198 1 157 . 1 1 44 44 VAL C C 13 175.191 0.000 . 1 . . . . . 45 VAL C . 27198 1 158 . 1 1 44 44 VAL CA C 13 62.500 0.145 . 1 . . . . . 45 VAL CA . 27198 1 159 . 1 1 44 44 VAL CB C 13 32.400 0.144 . 1 . . . . . 45 VAL CB . 27198 1 160 . 1 1 44 44 VAL N N 15 123.556 0.000 . 1 . . . . . 45 VAL N . 27198 1 161 . 1 1 45 45 ILE H H 1 8.204 0.000 . 1 . . . . . 46 ILE H . 27198 1 162 . 1 1 45 45 ILE C C 13 177.209 0.000 . 1 . . . . . 46 ILE C . 27198 1 163 . 1 1 45 45 ILE CA C 13 62.350 0.294 . 1 . . . . . 46 ILE CA . 27198 1 164 . 1 1 45 45 ILE CB C 13 38.155 0.007 . 1 . . . . . 46 ILE CB . 27198 1 165 . 1 1 45 45 ILE N N 15 128.025 0.000 . 1 . . . . . 46 ILE N . 27198 1 166 . 1 1 46 46 HIS H H 1 9.189 0.000 . 1 . . . . . 47 HIS H . 27198 1 167 . 1 1 46 46 HIS CA C 13 59.383 0.000 . 1 . . . . . 47 HIS CA . 27198 1 168 . 1 1 46 46 HIS CB C 13 30.624 0.000 . 1 . . . . . 47 HIS CB . 27198 1 169 . 1 1 46 46 HIS N N 15 130.901 0.000 . 1 . . . . . 47 HIS N . 27198 1 170 . 1 1 47 47 GLY C C 13 174.791 0.000 . 1 . . . . . 48 GLY C . 27198 1 171 . 1 1 48 48 GLY H H 1 7.611 0.000 . 1 . . . . . 49 GLY H . 27198 1 172 . 1 1 48 48 GLY C C 13 173.870 0.000 . 1 . . . . . 49 GLY C . 27198 1 173 . 1 1 48 48 GLY CA C 13 45.069 0.069 . 1 . . . . . 49 GLY CA . 27198 1 174 . 1 1 48 48 GLY N N 15 106.526 0.000 . 1 . . . . . 49 GLY N . 27198 1 175 . 1 1 49 49 ALA H H 1 8.806 0.000 . 1 . . . . . 50 ALA H . 27198 1 176 . 1 1 49 49 ALA C C 13 181.309 0.000 . 1 . . . . . 50 ALA C . 27198 1 177 . 1 1 49 49 ALA CA C 13 55.956 0.000 . 1 . . . . . 50 ALA CA . 27198 1 178 . 1 1 49 49 ALA CB C 13 19.575 0.029 . 1 . . . . . 50 ALA CB . 27198 1 179 . 1 1 49 49 ALA N N 15 121.220 0.000 . 1 . . . . . 50 ALA N . 27198 1 180 . 1 1 50 50 ALA H H 1 8.767 0.000 . 1 . . . . . 51 ALA H . 27198 1 181 . 1 1 50 50 ALA C C 13 180.926 0.000 . 1 . . . . . 51 ALA C . 27198 1 182 . 1 1 50 50 ALA CA C 13 55.548 0.105 . 1 . . . . . 51 ALA CA . 27198 1 183 . 1 1 50 50 ALA CB C 13 18.853 0.058 . 1 . . . . . 51 ALA CB . 27198 1 184 . 1 1 50 50 ALA N N 15 119.494 0.000 . 1 . . . . . 51 ALA N . 27198 1 185 . 1 1 51 51 SER H H 1 9.136 0.000 . 1 . . . . . 52 SER H . 27198 1 186 . 1 1 51 51 SER C C 13 176.381 0.000 . 1 . . . . . 52 SER C . 27198 1 187 . 1 1 51 51 SER CA C 13 60.968 0.058 . 1 . . . . . 52 SER CA . 27198 1 188 . 1 1 51 51 SER CB C 13 63.106 0.058 . 1 . . . . . 52 SER CB . 27198 1 189 . 1 1 51 51 SER N N 15 119.088 0.000 . 1 . . . . . 52 SER N . 27198 1 190 . 1 1 52 52 ARG H H 1 8.254 0.000 . 1 . . . . . 53 ARG H . 27198 1 191 . 1 1 52 52 ARG C C 13 178.229 0.000 . 1 . . . . . 53 ARG C . 27198 1 192 . 1 1 52 52 ARG CA C 13 59.438 0.086 . 1 . . . . . 53 ARG CA . 27198 1 193 . 1 1 52 52 ARG CB C 13 30.378 0.029 . 1 . . . . . 53 ARG CB . 27198 1 194 . 1 1 52 52 ARG N N 15 119.494 0.000 . 1 . . . . . 53 ARG N . 27198 1 195 . 1 1 53 53 ASP H H 1 7.541 0.000 . 1 . . . . . 54 ASP H . 27198 1 196 . 1 1 53 53 ASP C C 13 177.868 0.000 . 1 . . . . . 54 ASP C . 27198 1 197 . 1 1 53 53 ASP CA C 13 57.155 0.174 . 1 . . . . . 54 ASP CA . 27198 1 198 . 1 1 53 53 ASP CB C 13 44.618 0.000 . 1 . . . . . 54 ASP CB . 27198 1 199 . 1 1 53 53 ASP N N 15 117.901 0.000 . 1 . . . . . 54 ASP N . 27198 1 200 . 1 1 54 54 GLY H H 1 7.706 0.000 . 1 . . . . . 55 GLY H . 27198 1 201 . 1 1 54 54 GLY C C 13 174.979 0.000 . 1 . . . . . 55 GLY C . 27198 1 202 . 1 1 54 54 GLY CA C 13 46.684 0.157 . 1 . . . . . 55 GLY CA . 27198 1 203 . 1 1 54 54 GLY N N 15 129.276 0.000 . 1 . . . . . 55 GLY N . 27198 1 204 . 1 1 55 55 ARG H H 1 7.889 0.000 . 1 . . . . . 56 ARG H . 27198 1 205 . 1 1 55 55 ARG C C 13 177.082 0.000 . 1 . . . . . 56 ARG C . 27198 1 206 . 1 1 55 55 ARG CA C 13 58.442 0.131 . 1 . . . . . 56 ARG CA . 27198 1 207 . 1 1 55 55 ARG CB C 13 33.533 0.063 . 1 . . . . . 56 ARG CB . 27198 1 208 . 1 1 55 55 ARG N N 15 119.526 0.000 . 1 . . . . . 56 ARG N . 27198 1 209 . 1 1 56 56 LEU H H 1 9.299 0.000 . 1 . . . . . 57 LEU H . 27198 1 210 . 1 1 56 56 LEU C C 13 175.531 0.000 . 1 . . . . . 57 LEU C . 27198 1 211 . 1 1 56 56 LEU CA C 13 55.884 0.232 . 1 . . . . . 57 LEU CA . 27198 1 212 . 1 1 56 56 LEU CB C 13 43.868 0.173 . 1 . . . . . 57 LEU CB . 27198 1 213 . 1 1 56 56 LEU N N 15 123.353 0.000 . 1 . . . . . 57 LEU N . 27198 1 214 . 1 1 57 57 ARG H H 1 8.772 0.000 . 1 . . . . . 58 ARG H . 27198 1 215 . 1 1 57 57 ARG C C 13 175.680 0.000 . 1 . . . . . 58 ARG C . 27198 1 216 . 1 1 57 57 ARG CA C 13 54.208 0.000 . 1 . . . . . 58 ARG CA . 27198 1 217 . 1 1 57 57 ARG CB C 13 34.835 0.077 . 1 . . . . . 58 ARG CB . 27198 1 218 . 1 1 57 57 ARG N N 15 123.963 0.000 . 1 . . . . . 58 ARG N . 27198 1 219 . 1 1 58 58 MET H H 1 8.576 0.000 . 1 . . . . . 59 MET H . 27198 1 220 . 1 1 58 58 MET C C 13 177.273 0.000 . 1 . . . . . 59 MET C . 27198 1 221 . 1 1 58 58 MET CA C 13 58.312 0.080 . 1 . . . . . 59 MET CA . 27198 1 222 . 1 1 58 58 MET CB C 13 33.328 0.041 . 1 . . . . . 59 MET CB . 27198 1 223 . 1 1 58 58 MET N N 15 119.119 0.000 . 1 . . . . . 59 MET N . 27198 1 224 . 1 1 59 59 ASN H H 1 9.507 0.000 . 1 . . . . . 60 ASN H . 27198 1 225 . 1 1 59 59 ASN C C 13 174.511 0.000 . 1 . . . . . 60 ASN C . 27198 1 226 . 1 1 59 59 ASN CA C 13 56.455 0.131 . 1 . . . . . 60 ASN CA . 27198 1 227 . 1 1 59 59 ASN CB C 13 37.770 0.083 . 1 . . . . . 60 ASN CB . 27198 1 228 . 1 1 59 59 ASN N N 15 119.119 0.000 . 1 . . . . . 60 ASN N . 27198 1 229 . 1 1 60 60 ASP H H 1 8.012 0.000 . 1 . . . . . 61 ASP H . 27198 1 230 . 1 1 60 60 ASP C C 13 175.807 0.000 . 1 . . . . . 61 ASP C . 27198 1 231 . 1 1 60 60 ASP CA C 13 56.313 0.140 . 1 . . . . . 61 ASP CA . 27198 1 232 . 1 1 60 60 ASP CB C 13 41.000 0.043 . 1 . . . . . 61 ASP CB . 27198 1 233 . 1 1 60 60 ASP N N 15 121.963 0.000 . 1 . . . . . 61 ASP N . 27198 1 234 . 1 1 61 61 GLN H H 1 9.472 0.000 . 1 . . . . . 62 GLN H . 27198 1 235 . 1 1 61 61 GLN C C 13 176.551 0.000 . 1 . . . . . 62 GLN C . 27198 1 236 . 1 1 61 61 GLN CA C 13 54.560 0.120 . 1 . . . . . 62 GLN CA . 27198 1 237 . 1 1 61 61 GLN CB C 13 29.757 0.159 . 1 . . . . . 62 GLN CB . 27198 1 238 . 1 1 61 61 GLN N N 15 123.994 0.000 . 1 . . . . . 62 GLN N . 27198 1 239 . 1 1 62 62 LEU H H 1 8.580 0.000 . 1 . . . . . 63 LEU H . 27198 1 240 . 1 1 62 62 LEU C C 13 174.171 0.000 . 1 . . . . . 63 LEU C . 27198 1 241 . 1 1 62 62 LEU CA C 13 55.221 0.145 . 1 . . . . . 63 LEU CA . 27198 1 242 . 1 1 62 62 LEU CB C 13 41.269 0.058 . 1 . . . . . 63 LEU CB . 27198 1 243 . 1 1 62 62 LEU N N 15 126.705 0.000 . 1 . . . . . 63 LEU N . 27198 1 244 . 1 1 63 63 LEU H H 1 8.866 0.000 . 1 . . . . . 64 LEU H . 27198 1 245 . 1 1 63 63 LEU C C 13 177.889 0.000 . 1 . . . . . 64 LEU C . 27198 1 246 . 1 1 63 63 LEU CA C 13 55.942 0.000 . 1 . . . . . 64 LEU CA . 27198 1 247 . 1 1 63 63 LEU CB C 13 42.799 0.145 . 1 . . . . . 64 LEU CB . 27198 1 248 . 1 1 63 63 LEU N N 15 123.588 0.000 . 1 . . . . . 64 LEU N . 27198 1 249 . 1 1 64 64 SER H H 1 7.804 0.000 . 1 . . . . . 65 SER H . 27198 1 250 . 1 1 64 64 SER C C 13 172.493 0.000 . 1 . . . . . 65 SER C . 27198 1 251 . 1 1 64 64 SER CA C 13 57.675 0.231 . 1 . . . . . 65 SER CA . 27198 1 252 . 1 1 64 64 SER CB C 13 65.600 0.049 . 1 . . . . . 65 SER CB . 27198 1 253 . 1 1 64 64 SER N N 15 112.994 0.000 . 1 . . . . . 65 SER N . 27198 1 254 . 1 1 65 65 VAL H H 1 8.625 0.000 . 1 . . . . . 66 VAL H . 27198 1 255 . 1 1 65 65 VAL C C 13 174.363 0.000 . 1 . . . . . 66 VAL C . 27198 1 256 . 1 1 65 65 VAL CA C 13 59.896 0.083 . 1 . . . . . 66 VAL CA . 27198 1 257 . 1 1 65 65 VAL CB C 13 34.487 0.036 . 1 . . . . . 66 VAL CB . 27198 1 258 . 1 1 65 65 VAL N N 15 122.776 0.000 . 1 . . . . . 66 VAL N . 27198 1 259 . 1 1 66 66 ASN H H 1 10.021 0.000 . 1 . . . . . 67 ASN H . 27198 1 260 . 1 1 66 66 ASN C C 13 174.915 0.000 . 1 . . . . . 67 ASN C . 27198 1 261 . 1 1 66 66 ASN CA C 13 54.277 0.182 . 1 . . . . . 67 ASN CA . 27198 1 262 . 1 1 66 66 ASN CB C 13 37.452 0.112 . 1 . . . . . 67 ASN CB . 27198 1 263 . 1 1 66 66 ASN N N 15 126.838 0.000 . 1 . . . . . 67 ASN N . 27198 1 264 . 1 1 67 67 GLY H H 1 8.843 0.000 . 1 . . . . . 68 GLY H . 27198 1 265 . 1 1 67 67 GLY C C 13 173.725 0.000 . 1 . . . . . 68 GLY C . 27198 1 266 . 1 1 67 67 GLY CA C 13 45.451 0.163 . 1 . . . . . 68 GLY CA . 27198 1 267 . 1 1 67 67 GLY N N 15 128.463 0.000 . 1 . . . . . 68 GLY N . 27198 1 268 . 1 1 68 68 VAL H H 1 8.195 0.000 . 1 . . . . . 69 VAL H . 27198 1 269 . 1 1 68 68 VAL C C 13 175.106 0.000 . 1 . . . . . 69 VAL C . 27198 1 270 . 1 1 68 68 VAL CA C 13 62.437 0.139 . 1 . . . . . 69 VAL CA . 27198 1 271 . 1 1 68 68 VAL CB C 13 31.891 0.097 . 1 . . . . . 69 VAL CB . 27198 1 272 . 1 1 68 68 VAL N N 15 125.213 0.000 . 1 . . . . . 69 VAL N . 27198 1 273 . 1 1 69 69 SER H H 1 8.569 0.000 . 1 . . . . . 70 SER H . 27198 1 274 . 1 1 69 69 SER C C 13 175.828 0.000 . 1 . . . . . 70 SER C . 27198 1 275 . 1 1 69 69 SER CA C 13 58.784 0.069 . 1 . . . . . 70 SER CA . 27198 1 276 . 1 1 69 69 SER CB C 13 64.224 0.136 . 1 . . . . . 70 SER CB . 27198 1 277 . 1 1 69 69 SER N N 15 120.338 0.000 . 1 . . . . . 70 SER N . 27198 1 278 . 1 1 70 70 LEU H H 1 8.570 0.000 . 1 . . . . . 71 LEU H . 27198 1 279 . 1 1 70 70 LEU C C 13 177.740 0.000 . 1 . . . . . 71 LEU C . 27198 1 280 . 1 1 70 70 LEU CA C 13 54.366 0.000 . 1 . . . . . 71 LEU CA . 27198 1 281 . 1 1 70 70 LEU CB C 13 41.752 0.079 . 1 . . . . . 71 LEU CB . 27198 1 282 . 1 1 70 70 LEU N N 15 124.807 0.000 . 1 . . . . . 71 LEU N . 27198 1 283 . 1 1 71 71 ARG H H 1 8.150 0.000 . 1 . . . . . 72 ARG H . 27198 1 284 . 1 1 71 71 ARG C C 13 177.423 0.000 . 1 . . . . . 72 ARG C . 27198 1 285 . 1 1 71 71 ARG CA C 13 57.471 0.206 . 1 . . . . . 72 ARG CA . 27198 1 286 . 1 1 71 71 ARG CB C 13 31.121 0.152 . 1 . . . . . 72 ARG CB . 27198 1 287 . 1 1 71 71 ARG N N 15 120.338 0.000 . 1 . . . . . 72 ARG N . 27198 1 288 . 1 1 72 72 GLY H H 1 8.920 0.002 . 1 . . . . . 73 GLY H . 27198 1 289 . 1 1 72 72 GLY C C 13 173.704 0.000 . 1 . . . . . 73 GLY C . 27198 1 290 . 1 1 72 72 GLY N N 15 110.994 0.000 . 1 . . . . . 73 GLY N . 27198 1 291 . 1 1 73 73 GLN H H 1 7.221 0.000 . 1 . . . . . 74 GLN H . 27198 1 292 . 1 1 73 73 GLN C C 13 176.083 0.000 . 1 . . . . . 74 GLN C . 27198 1 293 . 1 1 73 73 GLN N N 15 117.869 0.000 . 1 . . . . . 74 GLN N . 27198 1 294 . 1 1 74 74 ASN H H 1 9.029 0.000 . 1 . . . . . 75 ASN H . 27198 1 295 . 1 1 74 74 ASN N N 15 121.322 0.000 . 1 . . . . . 75 ASN N . 27198 1 296 . 1 1 75 75 ASN C C 13 176.912 0.000 . 1 . . . . . 76 ASN C . 27198 1 297 . 1 1 75 75 ASN CA C 13 56.347 0.000 . 1 . . . . . 76 ASN CA . 27198 1 298 . 1 1 75 75 ASN CB C 13 37.051 0.000 . 1 . . . . . 76 ASN CB . 27198 1 299 . 1 1 76 76 ALA H H 1 8.441 0.000 . 1 . . . . . 77 ALA H . 27198 1 300 . 1 1 76 76 ALA C C 13 181.309 0.000 . 1 . . . . . 77 ALA C . 27198 1 301 . 1 1 76 76 ALA CA C 13 55.728 0.100 . 1 . . . . . 77 ALA CA . 27198 1 302 . 1 1 76 76 ALA CB C 13 17.986 0.057 . 1 . . . . . 77 ALA CB . 27198 1 303 . 1 1 76 76 ALA N N 15 122.947 0.000 . 1 . . . . . 77 ALA N . 27198 1 304 . 1 1 77 77 GLU H H 1 8.462 0.000 . 1 . . . . . 78 GLU H . 27198 1 305 . 1 1 77 77 GLU C C 13 178.951 0.000 . 1 . . . . . 78 GLU C . 27198 1 306 . 1 1 77 77 GLU CA C 13 59.321 0.145 . 1 . . . . . 78 GLU CA . 27198 1 307 . 1 1 77 77 GLU CB C 13 29.916 0.202 . 1 . . . . . 78 GLU CB . 27198 1 308 . 1 1 77 77 GLU N N 15 121.151 0.000 . 1 . . . . . 78 GLU N . 27198 1 309 . 1 1 78 78 ALA H H 1 9.120 0.000 . 1 . . . . . 79 ALA H . 27198 1 310 . 1 1 78 78 ALA C C 13 179.928 0.000 . 1 . . . . . 79 ALA C . 27198 1 311 . 1 1 78 78 ALA CA C 13 55.239 0.000 . 1 . . . . . 79 ALA CA . 27198 1 312 . 1 1 78 78 ALA CB C 13 19.112 0.086 . 1 . . . . . 79 ALA CB . 27198 1 313 . 1 1 78 78 ALA N N 15 123.556 0.000 . 1 . . . . . 79 ALA N . 27198 1 314 . 1 1 79 79 MET H H 1 8.340 0.000 . 1 . . . . . 80 MET H . 27198 1 315 . 1 1 79 79 MET C C 13 179.078 0.000 . 1 . . . . . 80 MET C . 27198 1 316 . 1 1 79 79 MET CA C 13 58.397 0.028 . 1 . . . . . 80 MET CA . 27198 1 317 . 1 1 79 79 MET CB C 13 31.996 0.087 . 1 . . . . . 80 MET CB . 27198 1 318 . 1 1 79 79 MET N N 15 116.041 0.000 . 1 . . . . . 80 MET N . 27198 1 319 . 1 1 80 80 GLU H H 1 7.533 0.000 . 1 . . . . . 81 GLU H . 27198 1 320 . 1 1 80 80 GLU C C 13 178.611 0.000 . 1 . . . . . 81 GLU C . 27198 1 321 . 1 1 80 80 GLU CA C 13 59.004 0.173 . 1 . . . . . 81 GLU CA . 27198 1 322 . 1 1 80 80 GLU CB C 13 29.078 0.057 . 1 . . . . . 81 GLU CB . 27198 1 323 . 1 1 80 80 GLU N N 15 121.017 0.000 . 1 . . . . . 81 GLU N . 27198 1 324 . 1 1 81 81 THR H H 1 8.846 0.000 . 1 . . . . . 82 THR H . 27198 1 325 . 1 1 81 81 THR C C 13 176.444 0.000 . 1 . . . . . 82 THR C . 27198 1 326 . 1 1 81 81 THR CA C 13 66.775 0.028 . 1 . . . . . 82 THR CA . 27198 1 327 . 1 1 81 81 THR CB C 13 67.901 0.000 . 1 . . . . . 82 THR CB . 27198 1 328 . 1 1 81 81 THR N N 15 120.306 0.000 . 1 . . . . . 82 THR N . 27198 1 329 . 1 1 82 82 LEU H H 1 8.544 0.000 . 1 . . . . . 83 LEU H . 27198 1 330 . 1 1 82 82 LEU C C 13 177.188 0.000 . 1 . . . . . 83 LEU C . 27198 1 331 . 1 1 82 82 LEU CA C 13 59.148 0.144 . 1 . . . . . 83 LEU CA . 27198 1 332 . 1 1 82 82 LEU CB C 13 42.106 0.087 . 1 . . . . . 83 LEU CB . 27198 1 333 . 1 1 82 82 LEU N N 15 122.236 0.000 . 1 . . . . . 83 LEU N . 27198 1 334 . 1 1 83 83 ARG H H 1 7.821 0.000 . 1 . . . . . 84 ARG H . 27198 1 335 . 1 1 83 83 ARG C C 13 179.567 0.000 . 1 . . . . . 84 ARG C . 27198 1 336 . 1 1 83 83 ARG CA C 13 59.928 0.232 . 1 . . . . . 84 ARG CA . 27198 1 337 . 1 1 83 83 ARG CB C 13 30.552 0.202 . 1 . . . . . 84 ARG CB . 27198 1 338 . 1 1 83 83 ARG N N 15 117.869 0.000 . 1 . . . . . 84 ARG N . 27198 1 339 . 1 1 84 84 ARG H H 1 8.155 0.000 . 1 . . . . . 85 ARG H . 27198 1 340 . 1 1 84 84 ARG C C 13 178.639 0.000 . 1 . . . . . 85 ARG C . 27198 1 341 . 1 1 84 84 ARG CA C 13 59.403 0.052 . 1 . . . . . 85 ARG CA . 27198 1 342 . 1 1 84 84 ARG CB C 13 30.483 0.386 . 1 . . . . . 85 ARG CB . 27198 1 343 . 1 1 84 84 ARG N N 15 117.869 0.000 . 1 . . . . . 85 ARG N . 27198 1 344 . 1 1 85 85 ALA H H 1 8.484 0.000 . 1 . . . . . 86 ALA H . 27198 1 345 . 1 1 85 85 ALA C C 13 179.036 0.000 . 1 . . . . . 86 ALA C . 27198 1 346 . 1 1 85 85 ALA CA C 13 54.412 0.087 . 1 . . . . . 86 ALA CA . 27198 1 347 . 1 1 85 85 ALA CB C 13 19.348 0.091 . 1 . . . . . 86 ALA CB . 27198 1 348 . 1 1 85 85 ALA N N 15 121.557 0.000 . 1 . . . . . 86 ALA N . 27198 1 349 . 1 1 86 86 MET H H 1 7.735 0.000 . 1 . . . . . 87 MET H . 27198 1 350 . 1 1 86 86 MET C C 13 176.593 0.000 . 1 . . . . . 87 MET C . 27198 1 351 . 1 1 86 86 MET CA C 13 57.300 0.202 . 1 . . . . . 87 MET CA . 27198 1 352 . 1 1 86 86 MET CB C 13 33.296 0.173 . 1 . . . . . 87 MET CB . 27198 1 353 . 1 1 86 86 MET N N 15 113.908 0.000 . 1 . . . . . 87 MET N . 27198 1 354 . 1 1 87 87 VAL H H 1 7.320 0.000 . 1 . . . . . 88 VAL H . 27198 1 355 . 1 1 87 87 VAL C C 13 176.274 0.000 . 1 . . . . . 88 VAL C . 27198 1 356 . 1 1 87 87 VAL CA C 13 63.280 0.115 . 1 . . . . . 88 VAL CA . 27198 1 357 . 1 1 87 87 VAL CB C 13 33.209 0.202 . 1 . . . . . 88 VAL CB . 27198 1 358 . 1 1 87 87 VAL N N 15 114.924 0.000 . 1 . . . . . 88 VAL N . 27198 1 359 . 1 1 88 88 ASN H H 1 8.299 0.000 . 1 . . . . . 89 ASN H . 27198 1 360 . 1 1 88 88 ASN C C 13 174.851 0.000 . 1 . . . . . 89 ASN C . 27198 1 361 . 1 1 88 88 ASN CA C 13 53.805 0.231 . 1 . . . . . 89 ASN CA . 27198 1 362 . 1 1 88 88 ASN CB C 13 40.113 0.058 . 1 . . . . . 89 ASN CB . 27198 1 363 . 1 1 88 88 ASN N N 15 120.002 0.000 . 1 . . . . . 89 ASN N . 27198 1 364 . 1 1 89 89 THR H H 1 8.042 0.000 . 1 . . . . . 90 THR H . 27198 1 365 . 1 1 89 89 THR CA C 13 60.564 0.000 . 1 . . . . . 90 THR CA . 27198 1 366 . 1 1 89 89 THR CB C 13 70.674 0.000 . 1 . . . . . 90 THR CB . 27198 1 367 . 1 1 89 89 THR N N 15 117.463 0.000 . 1 . . . . . 90 THR N . 27198 1 368 . 1 1 90 90 PRO C C 13 177.570 0.000 . 1 . . . . . 91 PRO C . 27198 1 369 . 1 1 90 90 PRO CA C 13 63.684 0.000 . 1 . . . . . 91 PRO CA . 27198 1 370 . 1 1 90 90 PRO CB C 13 32.256 0.000 . 1 . . . . . 91 PRO CB . 27198 1 371 . 1 1 91 91 GLY H H 1 8.431 0.000 . 1 . . . . . 92 GLY H . 27198 1 372 . 1 1 91 91 GLY C C 13 174.150 0.000 . 1 . . . . . 92 GLY C . 27198 1 373 . 1 1 91 91 GLY CA C 13 45.195 0.128 . 1 . . . . . 92 GLY CA . 27198 1 374 . 1 1 91 91 GLY N N 15 109.236 0.000 . 1 . . . . . 92 GLY N . 27198 1 375 . 1 1 92 92 LYS H H 1 8.105 0.000 . 1 . . . . . 93 LYS H . 27198 1 376 . 1 1 92 92 LYS N N 15 120.338 0.000 . 1 . . . . . 93 LYS N . 27198 1 377 . 1 1 94 94 PRO C C 13 177.953 0.000 . 1 . . . . . 95 PRO C . 27198 1 378 . 1 1 94 94 PRO CA C 13 63.857 0.000 . 1 . . . . . 95 PRO CA . 27198 1 379 . 1 1 94 94 PRO CB C 13 32.198 0.000 . 1 . . . . . 95 PRO CB . 27198 1 380 . 1 1 95 95 GLY H H 1 9.058 0.000 . 1 . . . . . 96 GLY H . 27198 1 381 . 1 1 95 95 GLY C C 13 174.214 0.000 . 1 . . . . . 96 GLY C . 27198 1 382 . 1 1 95 95 GLY CA C 13 46.092 0.260 . 1 . . . . . 96 GLY CA . 27198 1 383 . 1 1 95 95 GLY N N 15 110.759 0.000 . 1 . . . . . 96 GLY N . 27198 1 384 . 1 1 96 96 THR H H 1 7.661 0.000 . 1 . . . . . 97 THR H . 27198 1 385 . 1 1 96 96 THR C C 13 173.832 0.000 . 1 . . . . . 97 THR C . 27198 1 386 . 1 1 96 96 THR CA C 13 60.796 0.115 . 1 . . . . . 97 THR CA . 27198 1 387 . 1 1 96 96 THR CB C 13 72.956 0.087 . 1 . . . . . 97 THR CB . 27198 1 388 . 1 1 96 96 THR N N 15 111.877 0.000 . 1 . . . . . 97 THR N . 27198 1 389 . 1 1 97 97 ILE H H 1 8.866 0.000 . 1 . . . . . 98 ILE H . 27198 1 390 . 1 1 97 97 ILE C C 13 174.872 0.000 . 1 . . . . . 98 ILE C . 27198 1 391 . 1 1 97 97 ILE CA C 13 58.022 1.964 . 1 . . . . . 98 ILE CA . 27198 1 392 . 1 1 97 97 ILE CB C 13 40.459 0.174 . 1 . . . . . 98 ILE CB . 27198 1 393 . 1 1 97 97 ILE N N 15 123.588 0.000 . 1 . . . . . 98 ILE N . 27198 1 394 . 1 1 98 98 THR H H 1 8.800 0.000 . 1 . . . . . 99 THR H . 27198 1 395 . 1 1 98 98 THR C C 13 174.278 0.000 . 1 . . . . . 99 THR C . 27198 1 396 . 1 1 98 98 THR CA C 13 62.499 0.087 . 1 . . . . . 99 THR CA . 27198 1 397 . 1 1 98 98 THR CB C 13 70.385 0.173 . 1 . . . . . 99 THR CB . 27198 1 398 . 1 1 98 98 THR N N 15 124.369 0.000 . 1 . . . . . 99 THR N . 27198 1 399 . 1 1 99 99 LEU H H 1 9.365 0.000 . 1 . . . . . 100 LEU H . 27198 1 400 . 1 1 99 99 LEU C C 13 174.405 0.000 . 1 . . . . . 100 LEU C . 27198 1 401 . 1 1 99 99 LEU CA C 13 53.170 0.115 . 1 . . . . . 100 LEU CA . 27198 1 402 . 1 1 99 99 LEU CB C 13 46.250 0.103 . 1 . . . . . 100 LEU CB . 27198 1 403 . 1 1 99 99 LEU N N 15 128.736 0.000 . 1 . . . . . 100 LEU N . 27198 1 404 . 1 1 100 100 LEU H H 1 8.157 0.000 . 1 . . . . . 101 LEU H . 27198 1 405 . 1 1 100 100 LEU C C 13 176.104 0.000 . 1 . . . . . 101 LEU C . 27198 1 406 . 1 1 100 100 LEU CA C 13 54.614 0.115 . 1 . . . . . 101 LEU CA . 27198 1 407 . 1 1 100 100 LEU CB C 13 44.388 0.173 . 1 . . . . . 101 LEU CB . 27198 1 408 . 1 1 100 100 LEU N N 15 125.384 0.000 . 1 . . . . . 101 LEU N . 27198 1 409 . 1 1 101 101 VAL H H 1 9.327 0.000 . 1 . . . . . 102 VAL H . 27198 1 410 . 1 1 101 101 VAL C C 13 174.341 0.000 . 1 . . . . . 102 VAL C . 27198 1 411 . 1 1 101 101 VAL CA C 13 58.715 0.057 . 1 . . . . . 102 VAL CA . 27198 1 412 . 1 1 101 101 VAL CB C 13 35.693 0.087 . 1 . . . . . 102 VAL CB . 27198 1 413 . 1 1 101 101 VAL N N 15 122.134 0.000 . 1 . . . . . 102 VAL N . 27198 1 414 . 1 1 102 102 GLY H H 1 9.407 0.000 . 1 . . . . . 103 GLY H . 27198 1 415 . 1 1 102 102 GLY C C 13 172.536 0.000 . 1 . . . . . 103 GLY C . 27198 1 416 . 1 1 102 102 GLY CA C 13 44.301 0.144 . 1 . . . . . 103 GLY CA . 27198 1 417 . 1 1 102 102 GLY N N 15 108.728 0.000 . 1 . . . . . 103 GLY N . 27198 1 418 . 1 1 103 103 ARG H H 1 9.151 0.000 . 1 . . . . . 104 ARG H . 27198 1 419 . 1 1 103 103 ARG C C 13 174.490 0.000 . 1 . . . . . 104 ARG C . 27198 1 420 . 1 1 103 103 ARG CA C 13 55.307 0.115 . 1 . . . . . 104 ARG CA . 27198 1 421 . 1 1 103 103 ARG CB C 13 34.855 0.115 . 1 . . . . . 104 ARG CB . 27198 1 422 . 1 1 103 103 ARG N N 15 127.111 0.000 . 1 . . . . . 104 ARG N . 27198 1 423 . 1 1 104 104 LYS H H 1 8.740 0.000 . 1 . . . . . 105 LYS H . 27198 1 424 . 1 1 104 104 LYS C C 13 176.168 0.000 . 1 . . . . . 105 LYS C . 27198 1 425 . 1 1 104 104 LYS CA C 13 57.097 0.057 . 1 . . . . . 105 LYS CA . 27198 1 426 . 1 1 104 104 LYS CB C 13 33.440 0.087 . 1 . . . . . 105 LYS CB . 27198 1 427 . 1 1 104 104 LYS N N 15 126.502 0.000 . 1 . . . . . 105 LYS N . 27198 1 428 . 1 1 105 105 ILE H H 1 8.428 0.000 . 1 . . . . . 106 ILE H . 27198 1 429 . 1 1 105 105 ILE C C 13 175.403 0.000 . 1 . . . . . 106 ILE C . 27198 1 430 . 1 1 105 105 ILE CA C 13 53.709 10.023 . 1 . . . . . 106 ILE CA . 27198 1 431 . 1 1 105 105 ILE CB C 13 39.651 0.000 . 1 . . . . . 106 ILE CB . 27198 1 432 . 1 1 105 105 ILE N N 15 125.080 0.000 . 1 . . . . . 106 ILE N . 27198 1 433 . 1 1 106 106 LEU H H 1 8.527 0.000 . 1 . . . . . 107 LEU H . 27198 1 434 . 1 1 106 106 LEU C C 13 176.636 0.000 . 1 . . . . . 107 LEU C . 27198 1 435 . 1 1 106 106 LEU CA C 13 55.104 0.028 . 1 . . . . . 107 LEU CA . 27198 1 436 . 1 1 106 106 LEU CB C 13 42.626 0.029 . 1 . . . . . 107 LEU CB . 27198 1 437 . 1 1 106 106 LEU N N 15 128.025 0.000 . 1 . . . . . 107 LEU N . 27198 1 438 . 1 1 107 107 ARG H H 1 8.486 0.000 . 1 . . . . . 108 ARG H . 27198 1 439 . 1 1 107 107 ARG C C 13 175.085 0.000 . 1 . . . . . 108 ARG C . 27198 1 440 . 1 1 107 107 ARG CA C 13 55.913 0.203 . 1 . . . . . 108 ARG CA . 27198 1 441 . 1 1 107 107 ARG CB C 13 31.332 0.057 . 1 . . . . . 108 ARG CB . 27198 1 442 . 1 1 107 107 ARG N N 15 123.963 0.000 . 1 . . . . . 108 ARG N . 27198 1 443 . 1 1 108 108 SER H H 1 7.977 0.000 . 1 . . . . . 109 SER H . 27198 1 444 . 1 1 108 108 SER CA C 13 60.275 0.000 . 1 . . . . . 109 SER CA . 27198 1 445 . 1 1 108 108 SER CB C 13 65.186 0.000 . 1 . . . . . 109 SER CB . 27198 1 446 . 1 1 108 108 SER N N 15 122.744 0.000 . 1 . . . . . 109 SER N . 27198 1 stop_ save_