data_27537 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27537 _Entry.Title ; Chemical Shift Assignments for the C-terminal domain of histone H1.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-06 _Entry.Accession_date 2018-07-06 _Entry.Last_release_date 2018-07-06 _Entry.Original_release_date 2018-07-06 _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 . _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 'M. Angeles' Jimenez . . . . 27537 2 David Pantoja-Uceda . . . . 27537 3 Belen Chaves-Arquero . . . . 27537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27537 heteronucl_NOEs 1 27537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 284 27537 '15N chemical shifts' 95 27537 '1H chemical shifts' 55 27537 'heteronuclear NOE values' 55 27537 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 . . 2019-01-24 2018-07-06 update BMRB 'update entry citation' 27537 1 . . 2018-11-16 2018-07-06 original author 'original release' 27537 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27538 'Chemical Shift Assignments for the triphosphorylated C-terminal domain of histone H1.0' 27537 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27537 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30414042 _Citation.Full_citation . _Citation.Title ; A CON-based NMR assignment strategy for pro-rich intrinsically disordered proteins with low signal dispersion: the C-terminal domain of histone H1.0 as a case study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 72 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 139 _Citation.Page_last 148 _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 Belen Chaves-Arquero . . . . 27537 1 2 David Pantoja-Uceda . . . . 27537 1 3 Alicia Roque . . . . 27537 1 4 Inmaculada Ponte . . . . 27537 1 5 Pedro Suau . . . . 27537 1 6 'M. Angeles' Jimenez . . . . 27537 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 27537 1 'assignment strategy' 27537 1 histone 27537 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27537 _Assembly.ID 1 _Assembly.Name C-H1.0 _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 C-H1.0 1 $C-H1.0 A . yes 'intrinsically disordered' no no . . . 27537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C-H1.0 _Entity.Sf_category entity _Entity.Sf_framecode C-H1.0 _Entity.Entry_ID 27537 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C-H1.0 _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 ; MDEPKRSVAFKKTKKEVKKV ATPKKAAKPKKAASKAPSKK PKATPVKKAKKKPAATPKKA KKPKVVKVKPVKASKPKKAK TVKPKAKSSAKRASKKKRSH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 2-97 correspond to residues 98-193 of histone H1.0 from mouse. Residues 98-105 are the cloning-tag. ; _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 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'C-terminal domain of histone H1.0' _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 . MET . 27537 1 2 . ASP . 27537 1 3 . GLU . 27537 1 4 . PRO . 27537 1 5 . LYS . 27537 1 6 . ARG . 27537 1 7 . SER . 27537 1 8 . VAL . 27537 1 9 . ALA . 27537 1 10 . PHE . 27537 1 11 . LYS . 27537 1 12 . LYS . 27537 1 13 . THR . 27537 1 14 . LYS . 27537 1 15 . LYS . 27537 1 16 . GLU . 27537 1 17 . VAL . 27537 1 18 . LYS . 27537 1 19 . LYS . 27537 1 20 . VAL . 27537 1 21 . ALA . 27537 1 22 . THR . 27537 1 23 . PRO . 27537 1 24 . LYS . 27537 1 25 . LYS . 27537 1 26 . ALA . 27537 1 27 . ALA . 27537 1 28 . LYS . 27537 1 29 . PRO . 27537 1 30 . LYS . 27537 1 31 . LYS . 27537 1 32 . ALA . 27537 1 33 . ALA . 27537 1 34 . SER . 27537 1 35 . LYS . 27537 1 36 . ALA . 27537 1 37 . PRO . 27537 1 38 . SER . 27537 1 39 . LYS . 27537 1 40 . LYS . 27537 1 41 . PRO . 27537 1 42 . LYS . 27537 1 43 . ALA . 27537 1 44 . THR . 27537 1 45 . PRO . 27537 1 46 . VAL . 27537 1 47 . LYS . 27537 1 48 . LYS . 27537 1 49 . ALA . 27537 1 50 . LYS . 27537 1 51 . LYS . 27537 1 52 . LYS . 27537 1 53 . PRO . 27537 1 54 . ALA . 27537 1 55 . ALA . 27537 1 56 . THR . 27537 1 57 . PRO . 27537 1 58 . LYS . 27537 1 59 . LYS . 27537 1 60 . ALA . 27537 1 61 . LYS . 27537 1 62 . LYS . 27537 1 63 . PRO . 27537 1 64 . LYS . 27537 1 65 . VAL . 27537 1 66 . VAL . 27537 1 67 . LYS . 27537 1 68 . VAL . 27537 1 69 . LYS . 27537 1 70 . PRO . 27537 1 71 . VAL . 27537 1 72 . LYS . 27537 1 73 . ALA . 27537 1 74 . SER . 27537 1 75 . LYS . 27537 1 76 . PRO . 27537 1 77 . LYS . 27537 1 78 . LYS . 27537 1 79 . ALA . 27537 1 80 . LYS . 27537 1 81 . THR . 27537 1 82 . VAL . 27537 1 83 . LYS . 27537 1 84 . PRO . 27537 1 85 . LYS . 27537 1 86 . ALA . 27537 1 87 . LYS . 27537 1 88 . SER . 27537 1 89 . SER . 27537 1 90 . ALA . 27537 1 91 . LYS . 27537 1 92 . ARG . 27537 1 93 . ALA . 27537 1 94 . SER . 27537 1 95 . LYS . 27537 1 96 . LYS . 27537 1 97 . LYS . 27537 1 98 . ARG . 27537 1 99 . SER . 27537 1 100 . HIS . 27537 1 101 . HIS . 27537 1 102 . HIS . 27537 1 103 . HIS . 27537 1 104 . HIS . 27537 1 105 . HIS . 27537 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27537 1 . ASP 2 2 27537 1 . GLU 3 3 27537 1 . PRO 4 4 27537 1 . LYS 5 5 27537 1 . ARG 6 6 27537 1 . SER 7 7 27537 1 . VAL 8 8 27537 1 . ALA 9 9 27537 1 . PHE 10 10 27537 1 . LYS 11 11 27537 1 . LYS 12 12 27537 1 . THR 13 13 27537 1 . LYS 14 14 27537 1 . LYS 15 15 27537 1 . GLU 16 16 27537 1 . VAL 17 17 27537 1 . LYS 18 18 27537 1 . LYS 19 19 27537 1 . VAL 20 20 27537 1 . ALA 21 21 27537 1 . THR 22 22 27537 1 . PRO 23 23 27537 1 . LYS 24 24 27537 1 . LYS 25 25 27537 1 . ALA 26 26 27537 1 . ALA 27 27 27537 1 . LYS 28 28 27537 1 . PRO 29 29 27537 1 . LYS 30 30 27537 1 . LYS 31 31 27537 1 . ALA 32 32 27537 1 . ALA 33 33 27537 1 . SER 34 34 27537 1 . LYS 35 35 27537 1 . ALA 36 36 27537 1 . PRO 37 37 27537 1 . SER 38 38 27537 1 . LYS 39 39 27537 1 . LYS 40 40 27537 1 . PRO 41 41 27537 1 . LYS 42 42 27537 1 . ALA 43 43 27537 1 . THR 44 44 27537 1 . PRO 45 45 27537 1 . VAL 46 46 27537 1 . LYS 47 47 27537 1 . LYS 48 48 27537 1 . ALA 49 49 27537 1 . LYS 50 50 27537 1 . LYS 51 51 27537 1 . LYS 52 52 27537 1 . PRO 53 53 27537 1 . ALA 54 54 27537 1 . ALA 55 55 27537 1 . THR 56 56 27537 1 . PRO 57 57 27537 1 . LYS 58 58 27537 1 . LYS 59 59 27537 1 . ALA 60 60 27537 1 . LYS 61 61 27537 1 . LYS 62 62 27537 1 . PRO 63 63 27537 1 . LYS 64 64 27537 1 . VAL 65 65 27537 1 . VAL 66 66 27537 1 . LYS 67 67 27537 1 . VAL 68 68 27537 1 . LYS 69 69 27537 1 . PRO 70 70 27537 1 . VAL 71 71 27537 1 . LYS 72 72 27537 1 . ALA 73 73 27537 1 . SER 74 74 27537 1 . LYS 75 75 27537 1 . PRO 76 76 27537 1 . LYS 77 77 27537 1 . LYS 78 78 27537 1 . ALA 79 79 27537 1 . LYS 80 80 27537 1 . THR 81 81 27537 1 . VAL 82 82 27537 1 . LYS 83 83 27537 1 . PRO 84 84 27537 1 . LYS 85 85 27537 1 . ALA 86 86 27537 1 . LYS 87 87 27537 1 . SER 88 88 27537 1 . SER 89 89 27537 1 . ALA 90 90 27537 1 . LYS 91 91 27537 1 . ARG 92 92 27537 1 . ALA 93 93 27537 1 . SER 94 94 27537 1 . LYS 95 95 27537 1 . LYS 96 96 27537 1 . LYS 97 97 27537 1 . ARG 98 98 27537 1 . SER 99 99 27537 1 . HIS 100 100 27537 1 . HIS 101 101 27537 1 . HIS 102 102 27537 1 . HIS 103 103 27537 1 . HIS 104 104 27537 1 . HIS 105 105 27537 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 27537 _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 $C-H1.0 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27537 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 27537 _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 $C-H1.0 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCTH1.0 . . . 27537 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27537 _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 C-H1.0 '[U-100% 13C; U-100% 15N]' . . 1 $C-H1.0 . . 1 . . mM . . . . 27537 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27537 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27537 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27537 _Sample.ID 2 _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 C-H1.0 '[U-100% 13C; U-100% 15N]' . . 1 $C-H1.0 . . 1 . . mM . . . . 27537 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27537 2 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27537 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27537 2 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27537 2 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 27537 _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 pH 5.5 . pH 27537 1 pressure 1 . atm 27537 1 temperature 298 . K 27537 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27537 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27537 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27537 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27537 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27537 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27537 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27537 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27537 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27537 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27537 _Software.ID 4 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27537 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27537 4 'peak picking' 27537 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27537 _NMR_spectrometer.ID 1 _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 27537 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27537 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 27537 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 1 2 '2D CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 1 3 '3D hacacoNcaNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 1 4 '3D hacaCOncaNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 1 5 '3D CBCANCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 1 7 '2D 1H-15N-HETNOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27537 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 27537 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27537 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at center of experimental sample tube' . . . . 27537 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27537 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 27537 _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' . . . 27537 1 2 '2D CON' . . . 27537 1 3 '3D hacacoNcaNCO' . . . 27537 1 4 '3D hacaCOncaNCO' . . . 27537 1 5 '3D CBCANCO' . . . 27537 1 6 '3D HNCO' . . . 27537 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 $TOPSPIN . . 27537 1 2 $SPARKY . . 27537 1 3 $NMRPipe . . 27537 1 4 $NMRView . . 27537 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 1 1 MET C C 13 173.272 0.200 . 1 . . . . . 1 MET C . 27537 1 2 . 1 1 1 1 MET CA C 13 55.260 0.200 . 1 . . . . . 1 MET CA . 27537 1 3 . 1 1 1 1 MET CB C 13 33.305 0.200 . 1 . . . . . 1 MET CB . 27537 1 4 . 1 1 2 2 ASP C C 13 175.521 0.200 . 1 . . . . . 2 ASP C . 27537 1 5 . 1 1 2 2 ASP CA C 13 54.668 0.200 . 1 . . . . . 2 ASP CA . 27537 1 6 . 1 1 2 2 ASP CB C 13 41.165 0.200 . 1 . . . . . 2 ASP CB . 27537 1 7 . 1 1 2 2 ASP N N 15 123.928 0.200 . 1 . . . . . 2 ASP N . 27537 1 8 . 1 1 3 3 GLU H H 1 8.568 0.020 . 1 . . . . . 3 GLU H . 27537 1 9 . 1 1 3 3 GLU C C 13 174.610 0.200 . 1 . . . . . 3 GLU C . 27537 1 10 . 1 1 3 3 GLU CA C 13 54.771 0.200 . 1 . . . . . 3 GLU CA . 27537 1 11 . 1 1 3 3 GLU CB C 13 29.777 0.200 . 1 . . . . . 3 GLU CB . 27537 1 12 . 1 1 3 3 GLU N N 15 122.944 0.200 . 1 . . . . . 3 GLU N . 27537 1 13 . 1 1 4 4 PRO C C 13 177.025 0.200 . 1 . . . . . 4 PRO C . 27537 1 14 . 1 1 4 4 PRO CA C 13 63.365 0.200 . 1 . . . . . 4 PRO CA . 27537 1 15 . 1 1 4 4 PRO CB C 13 32.051 0.200 . 1 . . . . . 4 PRO CB . 27537 1 16 . 1 1 4 4 PRO N N 15 137.535 0.200 . 1 . . . . . 4 PRO N . 27537 1 17 . 1 1 5 5 LYS C C 13 176.868 0.200 . 1 . . . . . 5 LYS C . 27537 1 18 . 1 1 5 5 LYS CA C 13 56.560 0.200 . 1 . . . . . 5 LYS CA . 27537 1 19 . 1 1 5 5 LYS CB C 13 32.203 0.200 . 1 . . . . . 5 LYS CB . 27537 1 20 . 1 1 5 5 LYS N N 15 121.497 0.200 . 1 . . . . . 5 LYS N . 27537 1 21 . 1 1 6 6 ARG C C 13 176.418 0.200 . 1 . . . . . 6 ARG C . 27537 1 22 . 1 1 6 6 ARG CA C 13 56.333 0.200 . 1 . . . . . 6 ARG CA . 27537 1 23 . 1 1 6 6 ARG CB C 13 30.974 0.200 . 1 . . . . . 6 ARG CB . 27537 1 24 . 1 1 6 6 ARG N N 15 122.460 0.200 . 1 . . . . . 6 ARG N . 27537 1 25 . 1 1 7 7 SER H H 1 8.401 0.020 . 1 . . . . . 7 SER H . 27537 1 26 . 1 1 7 7 SER C C 13 174.731 0.200 . 1 . . . . . 7 SER C . 27537 1 27 . 1 1 7 7 SER CA C 13 58.437 0.200 . 1 . . . . . 7 SER CA . 27537 1 28 . 1 1 7 7 SER CB C 13 63.982 0.200 . 1 . . . . . 7 SER CB . 27537 1 29 . 1 1 7 7 SER N N 15 117.401 0.200 . 1 . . . . . 7 SER N . 27537 1 30 . 1 1 8 8 VAL H H 1 8.177 0.020 . 1 . . . . . 8 VAL H . 27537 1 31 . 1 1 8 8 VAL C C 13 175.837 0.200 . 1 . . . . . 8 VAL C . 27537 1 32 . 1 1 8 8 VAL CA C 13 62.417 0.200 . 1 . . . . . 8 VAL CA . 27537 1 33 . 1 1 8 8 VAL CB C 13 32.908 0.200 . 1 . . . . . 8 VAL CB . 27537 1 34 . 1 1 8 8 VAL N N 15 121.615 0.200 . 1 . . . . . 8 VAL N . 27537 1 35 . 1 1 9 9 ALA H H 1 8.272 0.020 . 1 . . . . . 9 ALA H . 27537 1 36 . 1 1 9 9 ALA C C 13 177.413 0.200 . 1 . . . . . 9 ALA C . 27537 1 37 . 1 1 9 9 ALA CA C 13 52.636 0.200 . 1 . . . . . 9 ALA CA . 27537 1 38 . 1 1 9 9 ALA CB C 13 19.098 0.200 . 1 . . . . . 9 ALA CB . 27537 1 39 . 1 1 9 9 ALA N N 15 126.936 0.200 . 1 . . . . . 9 ALA N . 27537 1 40 . 1 1 10 10 PHE H H 1 8.129 0.020 . 1 . . . . . 10 PHE H . 27537 1 41 . 1 1 10 10 PHE C C 13 175.592 0.200 . 1 . . . . . 10 PHE C . 27537 1 42 . 1 1 10 10 PHE CA C 13 57.902 0.200 . 1 . . . . . 10 PHE CA . 27537 1 43 . 1 1 10 10 PHE CB C 13 39.621 0.200 . 1 . . . . . 10 PHE CB . 27537 1 44 . 1 1 10 10 PHE N N 15 119.819 0.200 . 1 . . . . . 10 PHE N . 27537 1 45 . 1 1 11 11 LYS H H 1 8.151 0.020 . 1 . . . . . 11 LYS H . 27537 1 46 . 1 1 11 11 LYS C C 13 176.036 0.200 . 1 . . . . . 11 LYS C . 27537 1 47 . 1 1 11 11 LYS CA C 13 56.230 0.200 . 1 . . . . . 11 LYS CA . 27537 1 48 . 1 1 11 11 LYS CB C 13 33.214 0.200 . 1 . . . . . 11 LYS CB . 27537 1 49 . 1 1 11 11 LYS N N 15 123.552 0.200 . 1 . . . . . 11 LYS N . 27537 1 50 . 1 1 12 12 LYS H H 1 8.338 0.020 . 1 . . . . . 12 LYS H . 27537 1 51 . 1 1 12 12 LYS C C 13 176.755 0.200 . 1 . . . . . 12 LYS C . 27537 1 52 . 1 1 12 12 LYS CA C 13 56.533 0.200 . 1 . . . . . 12 LYS CA . 27537 1 53 . 1 1 12 12 LYS CB C 13 33.097 0.200 . 1 . . . . . 12 LYS CB . 27537 1 54 . 1 1 12 12 LYS N N 15 123.321 0.200 . 1 . . . . . 12 LYS N . 27537 1 55 . 1 1 13 13 THR H H 1 8.226 0.020 . 1 . . . . . 13 THR H . 27537 1 56 . 1 1 13 13 THR C C 13 174.395 0.200 . 1 . . . . . 13 THR C . 27537 1 57 . 1 1 13 13 THR CA C 13 62.268 0.200 . 1 . . . . . 13 THR CA . 27537 1 58 . 1 1 13 13 THR CB C 13 70.451 0.200 . 1 . . . . . 13 THR CB . 27537 1 59 . 1 1 13 13 THR N N 15 116.450 0.200 . 1 . . . . . 13 THR N . 27537 1 60 . 1 1 14 14 LYS C C 13 176.328 0.200 . 1 . . . . . 14 LYS C . 27537 1 61 . 1 1 14 14 LYS CA C 13 56.385 0.200 . 1 . . . . . 14 LYS CA . 27537 1 62 . 1 1 14 14 LYS CB C 13 33.072 0.200 . 1 . . . . . 14 LYS CB . 27537 1 63 . 1 1 14 14 LYS N N 15 124.457 0.200 . 1 . . . . . 14 LYS N . 27537 1 64 . 1 1 15 15 LYS C C 13 176.345 0.200 . 1 . . . . . 15 LYS C . 27537 1 65 . 1 1 15 15 LYS CA C 13 56.602 0.200 . 1 . . . . . 15 LYS CA . 27537 1 66 . 1 1 15 15 LYS CB C 13 33.037 0.200 . 1 . . . . . 15 LYS CB . 27537 1 67 . 1 1 15 15 LYS N N 15 123.644 0.200 . 1 . . . . . 15 LYS N . 27537 1 68 . 1 1 16 16 GLU H H 1 8.508 0.020 . 1 . . . . . 16 GLU H . 27537 1 69 . 1 1 16 16 GLU C C 13 176.256 0.200 . 1 . . . . . 16 GLU C . 27537 1 70 . 1 1 16 16 GLU CA C 13 56.405 0.200 . 1 . . . . . 16 GLU CA . 27537 1 71 . 1 1 16 16 GLU CB C 13 30.486 0.200 . 1 . . . . . 16 GLU CB . 27537 1 72 . 1 1 16 16 GLU N N 15 123.481 0.200 . 1 . . . . . 16 GLU N . 27537 1 73 . 1 1 17 17 VAL C C 13 176.024 0.200 . 1 . . . . . 17 VAL C . 27537 1 74 . 1 1 17 17 VAL CA C 13 62.327 0.200 . 1 . . . . . 17 VAL CA . 27537 1 75 . 1 1 17 17 VAL CB C 13 32.801 0.200 . 1 . . . . . 17 VAL CB . 27537 1 76 . 1 1 17 17 VAL N N 15 123.001 0.200 . 1 . . . . . 17 VAL N . 27537 1 77 . 1 1 18 18 LYS H H 1 8.397 0.020 . 1 . . . . . 18 LYS H . 27537 1 78 . 1 1 18 18 LYS C C 13 176.281 0.200 . 1 . . . . . 18 LYS C . 27537 1 79 . 1 1 18 18 LYS CA C 13 56.355 0.200 . 1 . . . . . 18 LYS CA . 27537 1 80 . 1 1 18 18 LYS CB C 13 33.051 0.200 . 1 . . . . . 18 LYS CB . 27537 1 81 . 1 1 18 18 LYS N N 15 126.105 0.200 . 1 . . . . . 18 LYS N . 27537 1 82 . 1 1 19 19 LYS H H 1 8.450 0.020 . 1 . . . . . 19 LYS H . 27537 1 83 . 1 1 19 19 LYS C C 13 176.392 0.200 . 1 . . . . . 19 LYS C . 27537 1 84 . 1 1 19 19 LYS CA C 13 56.405 0.200 . 1 . . . . . 19 LYS CA . 27537 1 85 . 1 1 19 19 LYS CB C 13 33.073 0.200 . 1 . . . . . 19 LYS CB . 27537 1 86 . 1 1 19 19 LYS N N 15 124.154 0.200 . 1 . . . . . 19 LYS N . 27537 1 87 . 1 1 20 20 VAL H H 1 8.260 0.020 . 1 . . . . . 20 VAL H . 27537 1 88 . 1 1 20 20 VAL C C 13 175.682 0.200 . 1 . . . . . 20 VAL C . 27537 1 89 . 1 1 20 20 VAL CA C 13 62.135 0.200 . 1 . . . . . 20 VAL CA . 27537 1 90 . 1 1 20 20 VAL CB C 13 33.078 0.200 . 1 . . . . . 20 VAL CB . 27537 1 91 . 1 1 20 20 VAL N N 15 122.561 0.200 . 1 . . . . . 20 VAL N . 27537 1 92 . 1 1 21 21 ALA H H 1 8.497 0.020 . 1 . . . . . 21 ALA H . 27537 1 93 . 1 1 21 21 ALA C C 13 177.492 0.200 . 1 . . . . . 21 ALA C . 27537 1 94 . 1 1 21 21 ALA CA C 13 52.344 0.200 . 1 . . . . . 21 ALA CA . 27537 1 95 . 1 1 21 21 ALA CB C 13 19.271 0.200 . 1 . . . . . 21 ALA CB . 27537 1 96 . 1 1 21 21 ALA N N 15 128.790 0.200 . 1 . . . . . 21 ALA N . 27537 1 97 . 1 1 22 22 THR H H 1 8.282 0.020 . 1 . . . . . 22 THR H . 27537 1 98 . 1 1 22 22 THR C C 13 172.943 0.200 . 1 . . . . . 22 THR C . 27537 1 99 . 1 1 22 22 THR CA C 13 59.922 0.200 . 1 . . . . . 22 THR CA . 27537 1 100 . 1 1 22 22 THR CB C 13 69.755 0.200 . 1 . . . . . 22 THR CB . 27537 1 101 . 1 1 22 22 THR N N 15 117.098 0.200 . 1 . . . . . 22 THR N . 27537 1 102 . 1 1 23 23 PRO C C 13 176.891 0.200 . 1 . . . . . 23 PRO C . 27537 1 103 . 1 1 23 23 PRO CA C 13 63.369 0.200 . 1 . . . . . 23 PRO CA . 27537 1 104 . 1 1 23 23 PRO CB C 13 32.203 0.200 . 1 . . . . . 23 PRO CB . 27537 1 105 . 1 1 23 23 PRO N N 15 139.269 0.200 . 1 . . . . . 23 PRO N . 27537 1 106 . 1 1 24 24 LYS H H 1 8.439 0.020 . 1 . . . . . 24 LYS H . 27537 1 107 . 1 1 24 24 LYS C C 13 176.729 0.200 . 1 . . . . . 24 LYS C . 27537 1 108 . 1 1 24 24 LYS CA C 13 56.560 0.200 . 1 . . . . . 24 LYS CA . 27537 1 109 . 1 1 24 24 LYS CB C 13 33.079 0.200 . 1 . . . . . 24 LYS CB . 27537 1 110 . 1 1 24 24 LYS N N 15 122.407 0.200 . 1 . . . . . 24 LYS N . 27537 1 111 . 1 1 25 25 LYS C C 13 176.144 0.200 . 1 . . . . . 25 LYS C . 27537 1 112 . 1 1 25 25 LYS CA C 13 56.355 0.200 . 1 . . . . . 25 LYS CA . 27537 1 113 . 1 1 25 25 LYS CB C 13 33.086 0.200 . 1 . . . . . 25 LYS CB . 27537 1 114 . 1 1 25 25 LYS N N 15 123.206 0.200 . 1 . . . . . 25 LYS N . 27537 1 115 . 1 1 26 26 ALA C C 13 177.268 0.200 . 1 . . . . . 26 ALA C . 27537 1 116 . 1 1 26 26 ALA CA C 13 52.331 0.200 . 1 . . . . . 26 ALA CA . 27537 1 117 . 1 1 26 26 ALA CB C 13 19.260 0.200 . 1 . . . . . 26 ALA CB . 27537 1 118 . 1 1 26 26 ALA N N 15 126.237 0.200 . 1 . . . . . 26 ALA N . 27537 1 119 . 1 1 27 27 ALA H H 1 8.344 0.020 . 1 . . . . . 27 ALA H . 27537 1 120 . 1 1 27 27 ALA C C 13 177.536 0.200 . 1 . . . . . 27 ALA C . 27537 1 121 . 1 1 27 27 ALA CA C 13 52.245 0.200 . 1 . . . . . 27 ALA CA . 27537 1 122 . 1 1 27 27 ALA CB C 13 19.260 0.200 . 1 . . . . . 27 ALA CB . 27537 1 123 . 1 1 27 27 ALA N N 15 124.345 0.200 . 1 . . . . . 27 ALA N . 27537 1 124 . 1 1 28 28 LYS H H 1 8.393 0.020 . 1 . . . . . 28 LYS H . 27537 1 125 . 1 1 28 28 LYS C C 13 174.615 0.200 . 1 . . . . . 28 LYS C . 27537 1 126 . 1 1 28 28 LYS CA C 13 54.313 0.200 . 1 . . . . . 28 LYS CA . 27537 1 127 . 1 1 28 28 LYS CB C 13 32.430 0.200 . 1 . . . . . 28 LYS CB . 27537 1 128 . 1 1 28 28 LYS N N 15 122.480 0.200 . 1 . . . . . 28 LYS N . 27537 1 129 . 1 1 29 29 PRO C C 13 176.885 0.200 . 1 . . . . . 29 PRO C . 27537 1 130 . 1 1 29 29 PRO CA C 13 63.256 0.200 . 1 . . . . . 29 PRO CA . 27537 1 131 . 1 1 29 29 PRO CB C 13 32.373 0.200 . 1 . . . . . 29 PRO CB . 27537 1 132 . 1 1 29 29 PRO N N 15 137.353 0.200 . 1 . . . . . 29 PRO N . 27537 1 133 . 1 1 30 30 LYS C C 13 176.725 0.200 . 1 . . . . . 30 LYS C . 27537 1 134 . 1 1 30 30 LYS CA C 13 56.404 0.200 . 1 . . . . . 30 LYS CA . 27537 1 135 . 1 1 30 30 LYS CB C 13 33.249 0.200 . 1 . . . . . 30 LYS CB . 27537 1 136 . 1 1 30 30 LYS N N 15 122.443 0.200 . 1 . . . . . 30 LYS N . 27537 1 137 . 1 1 31 31 LYS C C 13 176.216 0.200 . 1 . . . . . 31 LYS C . 27537 1 138 . 1 1 31 31 LYS CA C 13 56.376 0.200 . 1 . . . . . 31 LYS CA . 27537 1 139 . 1 1 31 31 LYS CB C 13 33.178 0.200 . 1 . . . . . 31 LYS CB . 27537 1 140 . 1 1 31 31 LYS N N 15 123.321 0.200 . 1 . . . . . 31 LYS N . 27537 1 141 . 1 1 32 32 ALA C C 13 177.428 0.200 . 1 . . . . . 32 ALA C . 27537 1 142 . 1 1 32 32 ALA CA C 13 52.432 0.200 . 1 . . . . . 32 ALA CA . 27537 1 143 . 1 1 32 32 ALA CB C 13 19.233 0.200 . 1 . . . . . 32 ALA CB . 27537 1 144 . 1 1 32 32 ALA N N 15 126.444 0.200 . 1 . . . . . 32 ALA N . 27537 1 145 . 1 1 33 33 ALA H H 1 8.397 0.020 . 1 . . . . . 33 ALA H . 27537 1 146 . 1 1 33 33 ALA C C 13 177.885 0.200 . 1 . . . . . 33 ALA C . 27537 1 147 . 1 1 33 33 ALA CA C 13 52.622 0.200 . 1 . . . . . 33 ALA CA . 27537 1 148 . 1 1 33 33 ALA CB C 13 19.190 0.200 . 1 . . . . . 33 ALA CB . 27537 1 149 . 1 1 33 33 ALA N N 15 124.112 0.200 . 1 . . . . . 33 ALA N . 27537 1 150 . 1 1 34 34 SER H H 1 8.352 0.020 . 1 . . . . . 34 SER H . 27537 1 151 . 1 1 34 34 SER C C 13 174.455 0.200 . 1 . . . . . 34 SER C . 27537 1 152 . 1 1 34 34 SER CA C 13 58.339 0.200 . 1 . . . . . 34 SER CA . 27537 1 153 . 1 1 34 34 SER CB C 13 64.098 0.200 . 1 . . . . . 34 SER CB . 27537 1 154 . 1 1 34 34 SER N N 15 115.762 0.200 . 1 . . . . . 34 SER N . 27537 1 155 . 1 1 35 35 LYS C C 13 175.976 0.200 . 1 . . . . . 35 LYS C . 27537 1 156 . 1 1 35 35 LYS CA C 13 56.231 0.200 . 1 . . . . . 35 LYS CA . 27537 1 157 . 1 1 35 35 LYS CB C 13 33.103 0.200 . 1 . . . . . 35 LYS CB . 27537 1 158 . 1 1 35 35 LYS N N 15 123.604 0.200 . 1 . . . . . 35 LYS N . 27537 1 159 . 1 1 36 36 ALA H H 1 8.398 0.020 . 1 . . . . . 36 ALA H . 27537 1 160 . 1 1 36 36 ALA C C 13 175.539 0.200 . 1 . . . . . 36 ALA C . 27537 1 161 . 1 1 36 36 ALA CA C 13 50.588 0.200 . 1 . . . . . 36 ALA CA . 27537 1 162 . 1 1 36 36 ALA CB C 13 18.002 0.200 . 1 . . . . . 36 ALA CB . 27537 1 163 . 1 1 36 36 ALA N N 15 127.225 0.200 . 1 . . . . . 36 ALA N . 27537 1 164 . 1 1 37 37 PRO C C 13 177.063 0.200 . 1 . . . . . 37 PRO C . 27537 1 165 . 1 1 37 37 PRO CA C 13 63.066 0.200 . 1 . . . . . 37 PRO CA . 27537 1 166 . 1 1 37 37 PRO CB C 13 32.094 0.200 . 1 . . . . . 37 PRO CB . 27537 1 167 . 1 1 37 37 PRO N N 15 135.823 0.200 . 1 . . . . . 37 PRO N . 27537 1 168 . 1 1 38 38 SER H H 1 8.471 0.020 . 1 . . . . . 38 SER H . 27537 1 169 . 1 1 38 38 SER C C 13 174.670 0.200 . 1 . . . . . 38 SER C . 27537 1 170 . 1 1 38 38 SER CA C 13 58.506 0.200 . 1 . . . . . 38 SER CA . 27537 1 171 . 1 1 38 38 SER CB C 13 64.088 0.200 . 1 . . . . . 38 SER CB . 27537 1 172 . 1 1 38 38 SER N N 15 116.689 0.200 . 1 . . . . . 38 SER N . 27537 1 173 . 1 1 39 39 LYS C C 13 176.315 0.200 . 1 . . . . . 39 LYS C . 27537 1 174 . 1 1 39 39 LYS CA C 13 56.355 0.200 . 1 . . . . . 39 LYS CA . 27537 1 175 . 1 1 39 39 LYS CB C 13 33.084 0.200 . 1 . . . . . 39 LYS CB . 27537 1 176 . 1 1 39 39 LYS N N 15 123.699 0.200 . 1 . . . . . 39 LYS N . 27537 1 177 . 1 1 40 40 LYS C C 13 174.538 0.200 . 1 . . . . . 40 LYS C . 27537 1 178 . 1 1 40 40 LYS CA C 13 54.296 0.200 . 1 . . . . . 40 LYS CA . 27537 1 179 . 1 1 40 40 LYS CB C 13 32.375 0.200 . 1 . . . . . 40 LYS CB . 27537 1 180 . 1 1 40 40 LYS N N 15 124.432 0.200 . 1 . . . . . 40 LYS N . 27537 1 181 . 1 1 41 41 PRO C C 13 176.850 0.200 . 1 . . . . . 41 PRO C . 27537 1 182 . 1 1 41 41 PRO CA C 13 63.143 0.200 . 1 . . . . . 41 PRO CA . 27537 1 183 . 1 1 41 41 PRO CB C 13 32.147 0.200 . 1 . . . . . 41 PRO CB . 27537 1 184 . 1 1 41 41 PRO N N 15 137.414 0.200 . 1 . . . . . 41 PRO N . 27537 1 185 . 1 1 42 42 LYS C C 13 176.368 0.200 . 1 . . . . . 42 LYS C . 27537 1 186 . 1 1 42 42 LYS CA C 13 56.362 0.200 . 1 . . . . . 42 LYS CA . 27537 1 187 . 1 1 42 42 LYS CB C 13 33.221 0.200 . 1 . . . . . 42 LYS CB . 27537 1 188 . 1 1 42 42 LYS N N 15 122.219 0.200 . 1 . . . . . 42 LYS N . 27537 1 189 . 1 1 43 43 ALA C C 13 177.552 0.200 . 1 . . . . . 43 ALA C . 27537 1 190 . 1 1 43 43 ALA CA C 13 52.204 0.200 . 1 . . . . . 43 ALA CA . 27537 1 191 . 1 1 43 43 ALA CB C 13 19.234 0.200 . 1 . . . . . 43 ALA CB . 27537 1 192 . 1 1 43 43 ALA N N 15 126.023 0.200 . 1 . . . . . 43 ALA N . 27537 1 193 . 1 1 44 44 THR H H 1 8.322 0.020 . 1 . . . . . 44 THR H . 27537 1 194 . 1 1 44 44 THR C C 13 172.928 0.200 . 1 . . . . . 44 THR C . 27537 1 195 . 1 1 44 44 THR CA C 13 60.068 0.200 . 1 . . . . . 44 THR CA . 27537 1 196 . 1 1 44 44 THR CB C 13 69.811 0.200 . 1 . . . . . 44 THR CB . 27537 1 197 . 1 1 44 44 THR N N 15 117.317 0.200 . 1 . . . . . 44 THR N . 27537 1 198 . 1 1 45 45 PRO C C 13 176.834 0.200 . 1 . . . . . 45 PRO C . 27537 1 199 . 1 1 45 45 PRO CA C 13 63.226 0.200 . 1 . . . . . 45 PRO CA . 27537 1 200 . 1 1 45 45 PRO CB C 13 32.121 0.200 . 1 . . . . . 45 PRO CB . 27537 1 201 . 1 1 45 45 PRO N N 15 139.279 0.200 . 1 . . . . . 45 PRO N . 27537 1 202 . 1 1 46 46 VAL H H 1 8.297 0.020 . 1 . . . . . 46 VAL H . 27537 1 203 . 1 1 46 46 VAL C C 13 176.234 0.200 . 1 . . . . . 46 VAL C . 27537 1 204 . 1 1 46 46 VAL CA C 13 62.652 0.200 . 1 . . . . . 46 VAL CA . 27537 1 205 . 1 1 46 46 VAL CB C 13 32.914 0.200 . 1 . . . . . 46 VAL CB . 27537 1 206 . 1 1 46 46 VAL N N 15 121.403 0.200 . 1 . . . . . 46 VAL N . 27537 1 207 . 1 1 47 47 LYS C C 13 176.340 0.200 . 1 . . . . . 47 LYS C . 27537 1 208 . 1 1 47 47 LYS CA C 13 56.397 0.200 . 1 . . . . . 47 LYS CA . 27537 1 209 . 1 1 47 47 LYS CB C 13 33.028 0.200 . 1 . . . . . 47 LYS CB . 27537 1 210 . 1 1 47 47 LYS N N 15 126.175 0.200 . 1 . . . . . 47 LYS N . 27537 1 211 . 1 1 48 48 LYS H H 1 8.402 0.020 . 1 . . . . . 48 LYS H . 27537 1 212 . 1 1 48 48 LYS C C 13 176.172 0.200 . 1 . . . . . 48 LYS C . 27537 1 213 . 1 1 48 48 LYS CA C 13 56.334 0.200 . 1 . . . . . 48 LYS CA . 27537 1 214 . 1 1 48 48 LYS CB C 13 33.274 0.200 . 1 . . . . . 48 LYS CB . 27537 1 215 . 1 1 48 48 LYS N N 15 124.009 0.200 . 1 . . . . . 48 LYS N . 27537 1 216 . 1 1 49 49 ALA C C 13 177.618 0.200 . 1 . . . . . 49 ALA C . 27537 1 217 . 1 1 49 49 ALA CA C 13 52.295 0.200 . 1 . . . . . 49 ALA CA . 27537 1 218 . 1 1 49 49 ALA CB C 13 19.284 0.200 . 1 . . . . . 49 ALA CB . 27537 1 219 . 1 1 49 49 ALA N N 15 126.285 0.200 . 1 . . . . . 49 ALA N . 27537 1 220 . 1 1 50 50 LYS H H 1 8.402 0.020 . 1 . . . . . 50 LYS H . 27537 1 221 . 1 1 50 50 LYS C C 13 176.582 0.200 . 1 . . . . . 50 LYS C . 27537 1 222 . 1 1 50 50 LYS CA C 13 56.411 0.200 . 1 . . . . . 50 LYS CA . 27537 1 223 . 1 1 50 50 LYS CB C 13 33.038 0.200 . 1 . . . . . 50 LYS CB . 27537 1 224 . 1 1 50 50 LYS N N 15 121.854 0.200 . 1 . . . . . 50 LYS N . 27537 1 225 . 1 1 51 51 LYS H H 1 8.444 0.020 . 1 . . . . . 51 LYS H . 27537 1 226 . 1 1 51 51 LYS C C 13 176.335 0.200 . 1 . . . . . 51 LYS C . 27537 1 227 . 1 1 51 51 LYS CA C 13 56.342 0.200 . 1 . . . . . 51 LYS CA . 27537 1 228 . 1 1 51 51 LYS CB C 13 33.151 0.200 . 1 . . . . . 51 LYS CB . 27537 1 229 . 1 1 51 51 LYS N N 15 123.663 0.200 . 1 . . . . . 51 LYS N . 27537 1 230 . 1 1 52 52 LYS H H 1 8.500 0.020 . 1 . . . . . 52 LYS H . 27537 1 231 . 1 1 52 52 LYS C C 13 174.537 0.200 . 1 . . . . . 52 LYS C . 27537 1 232 . 1 1 52 52 LYS N N 15 125.092 0.200 . 1 . . . . . 52 LYS N . 27537 1 233 . 1 1 53 53 PRO C C 13 176.582 0.200 . 1 . . . . . 53 PRO C . 27537 1 234 . 1 1 53 53 PRO CA C 13 63.077 0.200 . 1 . . . . . 53 PRO CA . 27537 1 235 . 1 1 53 53 PRO CB C 13 32.156 0.200 . 1 . . . . . 53 PRO CB . 27537 1 236 . 1 1 53 53 PRO N N 15 137.419 0.200 . 1 . . . . . 53 PRO N . 27537 1 237 . 1 1 54 54 ALA H H 1 8.429 0.020 . 1 . . . . . 54 ALA H . 27537 1 238 . 1 1 54 54 ALA C C 13 177.465 0.200 . 1 . . . . . 54 ALA C . 27537 1 239 . 1 1 54 54 ALA CA C 13 52.324 0.200 . 1 . . . . . 54 ALA CA . 27537 1 240 . 1 1 54 54 ALA CB C 13 19.254 0.200 . 1 . . . . . 54 ALA CB . 27537 1 241 . 1 1 54 54 ALA N N 15 124.806 0.200 . 1 . . . . . 54 ALA N . 27537 1 242 . 1 1 55 55 ALA H H 1 8.365 0.020 . 1 . . . . . 55 ALA H . 27537 1 243 . 1 1 55 55 ALA C C 13 177.657 0.200 . 1 . . . . . 55 ALA C . 27537 1 244 . 1 1 55 55 ALA CA C 13 52.191 0.200 . 1 . . . . . 55 ALA CA . 27537 1 245 . 1 1 55 55 ALA CB C 13 19.191 0.200 . 1 . . . . . 55 ALA CB . 27537 1 246 . 1 1 55 55 ALA N N 15 123.921 0.200 . 1 . . . . . 55 ALA N . 27537 1 247 . 1 1 56 56 THR H H 1 8.294 0.020 . 1 . . . . . 56 THR H . 27537 1 248 . 1 1 56 56 THR C C 13 172.948 0.200 . 1 . . . . . 56 THR C . 27537 1 249 . 1 1 56 56 THR CA C 13 60.007 0.200 . 1 . . . . . 56 THR CA . 27537 1 250 . 1 1 56 56 THR CB C 13 69.857 0.200 . 1 . . . . . 56 THR CB . 27537 1 251 . 1 1 56 56 THR N N 15 116.814 0.200 . 1 . . . . . 56 THR N . 27537 1 252 . 1 1 57 57 PRO C C 13 176.867 0.200 . 1 . . . . . 57 PRO C . 27537 1 253 . 1 1 57 57 PRO CA C 13 63.200 0.200 . 1 . . . . . 57 PRO CA . 27537 1 254 . 1 1 57 57 PRO CB C 13 32.175 0.200 . 1 . . . . . 57 PRO CB . 27537 1 255 . 1 1 57 57 PRO N N 15 139.343 0.200 . 1 . . . . . 57 PRO N . 27537 1 256 . 1 1 58 58 LYS H H 1 8.468 0.020 . 1 . . . . . 58 LYS H . 27537 1 257 . 1 1 58 58 LYS C C 13 176.704 0.200 . 1 . . . . . 58 LYS C . 27537 1 258 . 1 1 58 58 LYS CA C 13 56.460 0.200 . 1 . . . . . 58 LYS CA . 27537 1 259 . 1 1 58 58 LYS CB C 13 33.095 0.200 . 1 . . . . . 58 LYS CB . 27537 1 260 . 1 1 58 58 LYS N N 15 122.407 0.200 . 1 . . . . . 58 LYS N . 27537 1 261 . 1 1 59 59 LYS C C 13 176.161 0.200 . 1 . . . . . 59 LYS C . 27537 1 262 . 1 1 59 59 LYS CA C 13 56.341 0.200 . 1 . . . . . 59 LYS CA . 27537 1 263 . 1 1 59 59 LYS CB C 13 33.143 0.200 . 1 . . . . . 59 LYS CB . 27537 1 264 . 1 1 59 59 LYS N N 15 123.332 0.200 . 1 . . . . . 59 LYS N . 27537 1 265 . 1 1 60 60 ALA C C 13 177.592 0.200 . 1 . . . . . 60 ALA C . 27537 1 266 . 1 1 60 60 ALA CA C 13 52.333 0.200 . 1 . . . . . 60 ALA CA . 27537 1 267 . 1 1 60 60 ALA CB C 13 19.276 0.200 . 1 . . . . . 60 ALA CB . 27537 1 268 . 1 1 60 60 ALA N N 15 126.287 0.200 . 1 . . . . . 60 ALA N . 27537 1 269 . 1 1 61 61 LYS H H 1 8.392 0.020 . 1 . . . . . 61 LYS H . 27537 1 270 . 1 1 61 61 LYS C C 13 176.466 0.200 . 1 . . . . . 61 LYS C . 27537 1 271 . 1 1 61 61 LYS CA C 13 56.410 0.200 . 1 . . . . . 61 LYS CA . 27537 1 272 . 1 1 61 61 LYS CB C 13 33.103 0.200 . 1 . . . . . 61 LYS CB . 27537 1 273 . 1 1 61 61 LYS N N 15 121.821 0.200 . 1 . . . . . 61 LYS N . 27537 1 274 . 1 1 62 62 LYS H H 1 8.429 0.020 . 1 . . . . . 62 LYS H . 27537 1 275 . 1 1 62 62 LYS C C 13 174.500 0.200 . 1 . . . . . 62 LYS C . 27537 1 276 . 1 1 62 62 LYS CA C 13 54.299 0.200 . 1 . . . . . 62 LYS CA . 27537 1 277 . 1 1 62 62 LYS CB C 13 32.542 0.200 . 1 . . . . . 62 LYS CB . 27537 1 278 . 1 1 62 62 LYS N N 15 124.659 0.200 . 1 . . . . . 62 LYS N . 27537 1 279 . 1 1 63 63 PRO C C 13 176.665 0.200 . 1 . . . . . 63 PRO C . 27537 1 280 . 1 1 63 63 PRO CA C 13 63.168 0.200 . 1 . . . . . 63 PRO CA . 27537 1 281 . 1 1 63 63 PRO CB C 13 32.140 0.200 . 1 . . . . . 63 PRO CB . 27537 1 282 . 1 1 63 63 PRO N N 15 137.254 0.200 . 1 . . . . . 63 PRO N . 27537 1 283 . 1 1 64 64 LYS C C 13 176.561 0.200 . 1 . . . . . 64 LYS C . 27537 1 284 . 1 1 64 64 LYS CA C 13 56.526 0.200 . 1 . . . . . 64 LYS CA . 27537 1 285 . 1 1 64 64 LYS CB C 13 32.888 0.200 . 1 . . . . . 64 LYS CB . 27537 1 286 . 1 1 64 64 LYS N N 15 122.462 0.200 . 1 . . . . . 64 LYS N . 27537 1 287 . 1 1 65 65 VAL H H 1 8.380 0.020 . 1 . . . . . 65 VAL H . 27537 1 288 . 1 1 65 65 VAL C C 13 175.890 0.200 . 1 . . . . . 65 VAL C . 27537 1 289 . 1 1 65 65 VAL CA C 13 62.429 0.200 . 1 . . . . . 65 VAL CA . 27537 1 290 . 1 1 65 65 VAL CB C 13 32.873 0.200 . 1 . . . . . 65 VAL CB . 27537 1 291 . 1 1 65 65 VAL N N 15 123.196 0.200 . 1 . . . . . 65 VAL N . 27537 1 292 . 1 1 66 66 VAL C C 13 175.827 0.200 . 1 . . . . . 66 VAL C . 27537 1 293 . 1 1 66 66 VAL CA C 13 62.222 0.200 . 1 . . . . . 66 VAL CA . 27537 1 294 . 1 1 66 66 VAL CB C 13 32.786 0.200 . 1 . . . . . 66 VAL CB . 27537 1 295 . 1 1 66 66 VAL N N 15 126.088 0.200 . 1 . . . . . 66 VAL N . 27537 1 296 . 1 1 67 67 LYS H H 1 8.482 0.020 . 1 . . . . . 67 LYS H . 27537 1 297 . 1 1 67 67 LYS C C 13 176.214 0.200 . 1 . . . . . 67 LYS C . 27537 1 298 . 1 1 67 67 LYS CA C 13 56.362 0.200 . 1 . . . . . 67 LYS CA . 27537 1 299 . 1 1 67 67 LYS CB C 13 33.030 0.200 . 1 . . . . . 67 LYS CB . 27537 1 300 . 1 1 67 67 LYS N N 15 126.682 0.200 . 1 . . . . . 67 LYS N . 27537 1 301 . 1 1 68 68 VAL H H 1 8.235 0.020 . 1 . . . . . 68 VAL H . 27537 1 302 . 1 1 68 68 VAL C C 13 175.757 0.200 . 1 . . . . . 68 VAL C . 27537 1 303 . 1 1 68 68 VAL CA C 13 62.316 0.200 . 1 . . . . . 68 VAL CA . 27537 1 304 . 1 1 68 68 VAL CB C 13 32.881 0.200 . 1 . . . . . 68 VAL CB . 27537 1 305 . 1 1 68 68 VAL N N 15 122.768 0.200 . 1 . . . . . 68 VAL N . 27537 1 306 . 1 1 69 69 LYS H H 1 8.475 0.020 . 1 . . . . . 69 LYS H . 27537 1 307 . 1 1 69 69 LYS C C 13 174.426 0.200 . 1 . . . . . 69 LYS C . 27537 1 308 . 1 1 69 69 LYS CA C 13 54.289 0.200 . 1 . . . . . 69 LYS CA . 27537 1 309 . 1 1 69 69 LYS CB C 13 32.458 0.200 . 1 . . . . . 69 LYS CB . 27537 1 310 . 1 1 69 69 LYS N N 15 127.502 0.200 . 1 . . . . . 69 LYS N . 27537 1 311 . 1 1 70 70 PRO C C 13 176.843 0.200 . 1 . . . . . 70 PRO C . 27537 1 312 . 1 1 70 70 PRO CA C 13 62.994 0.200 . 1 . . . . . 70 PRO CA . 27537 1 313 . 1 1 70 70 PRO CB C 13 32.030 0.200 . 1 . . . . . 70 PRO CB . 27537 1 314 . 1 1 70 70 PRO N N 15 137.078 0.200 . 1 . . . . . 70 PRO N . 27537 1 315 . 1 1 71 71 VAL H H 1 8.294 0.020 . 1 . . . . . 71 VAL H . 27537 1 316 . 1 1 71 71 VAL C C 13 176.275 0.200 . 1 . . . . . 71 VAL C . 27537 1 317 . 1 1 71 71 VAL CA C 13 62.259 0.200 . 1 . . . . . 71 VAL CA . 27537 1 318 . 1 1 71 71 VAL CB C 13 32.885 0.200 . 1 . . . . . 71 VAL CB . 27537 1 319 . 1 1 71 71 VAL N N 15 121.180 0.200 . 1 . . . . . 71 VAL N . 27537 1 320 . 1 1 72 72 LYS H H 1 8.450 0.020 . 1 . . . . . 72 LYS H . 27537 1 321 . 1 1 72 72 LYS C C 13 176.046 0.200 . 1 . . . . . 72 LYS C . 27537 1 322 . 1 1 72 72 LYS CA C 13 56.399 0.200 . 1 . . . . . 72 LYS CA . 27537 1 323 . 1 1 72 72 LYS CB C 13 33.066 0.200 . 1 . . . . . 72 LYS CB . 27537 1 324 . 1 1 72 72 LYS N N 15 125.921 0.200 . 1 . . . . . 72 LYS N . 27537 1 325 . 1 1 73 73 ALA C C 13 177.647 0.200 . 1 . . . . . 73 ALA C . 27537 1 326 . 1 1 73 73 ALA CA C 13 52.450 0.200 . 1 . . . . . 73 ALA CA . 27537 1 327 . 1 1 73 73 ALA CB C 13 19.223 0.200 . 1 . . . . . 73 ALA CB . 27537 1 328 . 1 1 73 73 ALA N N 15 126.556 0.200 . 1 . . . . . 73 ALA N . 27537 1 329 . 1 1 74 74 SER H H 1 8.387 0.020 . 1 . . . . . 74 SER H . 27537 1 330 . 1 1 74 74 SER C C 13 174.199 0.200 . 1 . . . . . 74 SER C . 27537 1 331 . 1 1 74 74 SER CA C 13 58.217 0.200 . 1 . . . . . 74 SER CA . 27537 1 332 . 1 1 74 74 SER CB C 13 64.152 0.200 . 1 . . . . . 74 SER CB . 27537 1 333 . 1 1 74 74 SER N N 15 116.353 0.200 . 1 . . . . . 74 SER N . 27537 1 334 . 1 1 75 75 LYS C C 13 174.501 0.200 . 1 . . . . . 75 LYS C . 27537 1 335 . 1 1 75 75 LYS CA C 13 54.440 0.200 . 1 . . . . . 75 LYS CA . 27537 1 336 . 1 1 75 75 LYS CB C 13 32.514 0.200 . 1 . . . . . 75 LYS CB . 27537 1 337 . 1 1 75 75 LYS N N 15 124.540 0.200 . 1 . . . . . 75 LYS N . 27537 1 338 . 1 1 76 76 PRO C C 13 176.874 0.200 . 1 . . . . . 76 PRO C . 27537 1 339 . 1 1 76 76 PRO CA C 13 63.256 0.200 . 1 . . . . . 76 PRO CA . 27537 1 340 . 1 1 76 76 PRO CB C 13 32.175 0.200 . 1 . . . . . 76 PRO CB . 27537 1 341 . 1 1 76 76 PRO N N 15 137.423 0.200 . 1 . . . . . 76 PRO N . 27537 1 342 . 1 1 77 77 LYS C C 13 176.723 0.200 . 1 . . . . . 77 LYS C . 27537 1 343 . 1 1 77 77 LYS CA C 13 56.454 0.200 . 1 . . . . . 77 LYS CA . 27537 1 344 . 1 1 77 77 LYS CB C 13 33.086 0.200 . 1 . . . . . 77 LYS CB . 27537 1 345 . 1 1 77 77 LYS N N 15 122.488 0.200 . 1 . . . . . 77 LYS N . 27537 1 346 . 1 1 78 78 LYS C C 13 176.186 0.200 . 1 . . . . . 78 LYS C . 27537 1 347 . 1 1 78 78 LYS CA C 13 56.447 0.200 . 1 . . . . . 78 LYS CA . 27537 1 348 . 1 1 78 78 LYS CB C 13 33.277 0.200 . 1 . . . . . 78 LYS CB . 27537 1 349 . 1 1 78 78 LYS N N 15 123.421 0.200 . 1 . . . . . 78 LYS N . 27537 1 350 . 1 1 79 79 ALA C C 13 177.643 0.200 . 1 . . . . . 79 ALA C . 27537 1 351 . 1 1 79 79 ALA CA C 13 52.443 0.200 . 1 . . . . . 79 ALA CA . 27537 1 352 . 1 1 79 79 ALA CB C 13 19.338 0.200 . 1 . . . . . 79 ALA CB . 27537 1 353 . 1 1 79 79 ALA N N 15 126.460 0.200 . 1 . . . . . 79 ALA N . 27537 1 354 . 1 1 80 80 LYS H H 1 8.431 0.020 . 1 . . . . . 80 LYS H . 27537 1 355 . 1 1 80 80 LYS C C 13 176.794 0.200 . 1 . . . . . 80 LYS C . 27537 1 356 . 1 1 80 80 LYS CA C 13 56.536 0.200 . 1 . . . . . 80 LYS CA . 27537 1 357 . 1 1 80 80 LYS CB C 13 33.017 0.200 . 1 . . . . . 80 LYS CB . 27537 1 358 . 1 1 80 80 LYS N N 15 121.610 0.200 . 1 . . . . . 80 LYS N . 27537 1 359 . 1 1 81 81 THR H H 1 8.283 0.020 . 1 . . . . . 81 THR H . 27537 1 360 . 1 1 81 81 THR C C 13 174.305 0.200 . 1 . . . . . 81 THR C . 27537 1 361 . 1 1 81 81 THR CA C 13 61.999 0.200 . 1 . . . . . 81 THR CA . 27537 1 362 . 1 1 81 81 THR CB C 13 70.021 0.200 . 1 . . . . . 81 THR CB . 27537 1 363 . 1 1 81 81 THR N N 15 117.212 0.200 . 1 . . . . . 81 THR N . 27537 1 364 . 1 1 82 82 VAL H H 1 8.336 0.020 . 1 . . . . . 82 VAL H . 27537 1 365 . 1 1 82 82 VAL C C 13 175.828 0.200 . 1 . . . . . 82 VAL C . 27537 1 366 . 1 1 82 82 VAL CA C 13 62.220 0.200 . 1 . . . . . 82 VAL CA . 27537 1 367 . 1 1 82 82 VAL CB C 13 32.842 0.200 . 1 . . . . . 82 VAL CB . 27537 1 368 . 1 1 82 82 VAL N N 15 124.064 0.200 . 1 . . . . . 82 VAL N . 27537 1 369 . 1 1 83 83 LYS H H 1 8.497 0.020 . 1 . . . . . 83 LYS H . 27537 1 370 . 1 1 83 83 LYS C C 13 174.402 0.200 . 1 . . . . . 83 LYS C . 27537 1 371 . 1 1 83 83 LYS CA C 13 54.186 0.200 . 1 . . . . . 83 LYS CA . 27537 1 372 . 1 1 83 83 LYS CB C 13 32.542 0.200 . 1 . . . . . 83 LYS CB . 27537 1 373 . 1 1 83 83 LYS N N 15 127.495 0.200 . 1 . . . . . 83 LYS N . 27537 1 374 . 1 1 84 84 PRO C C 13 176.864 0.200 . 1 . . . . . 84 PRO C . 27537 1 375 . 1 1 84 84 PRO CA C 13 63.171 0.200 . 1 . . . . . 84 PRO CA . 27537 1 376 . 1 1 84 84 PRO CB C 13 32.203 0.200 . 1 . . . . . 84 PRO CB . 27537 1 377 . 1 1 84 84 PRO N N 15 137.168 0.200 . 1 . . . . . 84 PRO N . 27537 1 378 . 1 1 85 85 LYS C C 13 176.529 0.200 . 1 . . . . . 85 LYS C . 27537 1 379 . 1 1 85 85 LYS CA C 13 56.506 0.200 . 1 . . . . . 85 LYS CA . 27537 1 380 . 1 1 85 85 LYS CB C 13 32.995 0.200 . 1 . . . . . 85 LYS CB . 27537 1 381 . 1 1 85 85 LYS N N 15 122.244 0.200 . 1 . . . . . 85 LYS N . 27537 1 382 . 1 1 86 86 ALA C C 13 177.813 0.200 . 1 . . . . . 86 ALA C . 27537 1 383 . 1 1 86 86 ALA CA C 13 52.710 0.200 . 1 . . . . . 86 ALA CA . 27537 1 384 . 1 1 86 86 ALA CB C 13 19.227 0.200 . 1 . . . . . 86 ALA CB . 27537 1 385 . 1 1 86 86 ALA N N 15 126.033 0.200 . 1 . . . . . 86 ALA N . 27537 1 386 . 1 1 87 87 LYS H H 1 8.458 0.020 . 1 . . . . . 87 LYS H . 27537 1 387 . 1 1 87 87 LYS C C 13 176.914 0.200 . 1 . . . . . 87 LYS C . 27537 1 388 . 1 1 87 87 LYS CA C 13 56.645 0.200 . 1 . . . . . 87 LYS CA . 27537 1 389 . 1 1 87 87 LYS CB C 13 32.866 0.200 . 1 . . . . . 87 LYS CB . 27537 1 390 . 1 1 87 87 LYS N N 15 121.459 0.200 . 1 . . . . . 87 LYS N . 27537 1 391 . 1 1 88 88 SER H H 1 8.498 0.020 . 1 . . . . . 88 SER H . 27537 1 392 . 1 1 88 88 SER C C 13 174.842 0.200 . 1 . . . . . 88 SER C . 27537 1 393 . 1 1 88 88 SER CA C 13 58.475 0.200 . 1 . . . . . 88 SER CA . 27537 1 394 . 1 1 88 88 SER CB C 13 64.096 0.200 . 1 . . . . . 88 SER CB . 27537 1 395 . 1 1 88 88 SER N N 15 117.539 0.200 . 1 . . . . . 88 SER N . 27537 1 396 . 1 1 89 89 SER H H 1 8.453 0.020 . 1 . . . . . 89 SER H . 27537 1 397 . 1 1 89 89 SER C C 13 174.476 0.200 . 1 . . . . . 89 SER C . 27537 1 398 . 1 1 89 89 SER CA C 13 58.434 0.200 . 1 . . . . . 89 SER CA . 27537 1 399 . 1 1 89 89 SER CB C 13 63.952 0.200 . 1 . . . . . 89 SER CB . 27537 1 400 . 1 1 89 89 SER N N 15 118.426 0.200 . 1 . . . . . 89 SER N . 27537 1 401 . 1 1 90 90 ALA H H 1 8.337 0.020 . 1 . . . . . 90 ALA H . 27537 1 402 . 1 1 90 90 ALA C C 13 177.879 0.200 . 1 . . . . . 90 ALA C . 27537 1 403 . 1 1 90 90 ALA CA C 13 52.757 0.200 . 1 . . . . . 90 ALA CA . 27537 1 404 . 1 1 90 90 ALA CB C 13 19.029 0.200 . 1 . . . . . 90 ALA CB . 27537 1 405 . 1 1 90 90 ALA N N 15 126.229 0.200 . 1 . . . . . 90 ALA N . 27537 1 406 . 1 1 91 91 LYS H H 1 8.306 0.020 . 1 . . . . . 91 LYS H . 27537 1 407 . 1 1 91 91 LYS C C 13 176.825 0.200 . 1 . . . . . 91 LYS C . 27537 1 408 . 1 1 91 91 LYS CA C 13 56.523 0.200 . 1 . . . . . 91 LYS CA . 27537 1 409 . 1 1 91 91 LYS CB C 13 32.675 0.200 . 1 . . . . . 91 LYS CB . 27537 1 410 . 1 1 91 91 LYS N N 15 120.849 0.200 . 1 . . . . . 91 LYS N . 27537 1 411 . 1 1 92 92 ARG H H 1 8.374 0.020 . 1 . . . . . 92 ARG H . 27537 1 412 . 1 1 92 92 ARG C C 13 176.188 0.200 . 1 . . . . . 92 ARG C . 27537 1 413 . 1 1 92 92 ARG CA C 13 56.162 0.200 . 1 . . . . . 92 ARG CA . 27537 1 414 . 1 1 92 92 ARG CB C 13 30.811 0.200 . 1 . . . . . 92 ARG CB . 27537 1 415 . 1 1 92 92 ARG N N 15 122.777 0.200 . 1 . . . . . 92 ARG N . 27537 1 416 . 1 1 93 93 ALA H H 1 8.429 0.020 . 1 . . . . . 93 ALA H . 27537 1 417 . 1 1 93 93 ALA C C 13 177.872 0.200 . 1 . . . . . 93 ALA C . 27537 1 418 . 1 1 93 93 ALA CA C 13 52.532 0.200 . 1 . . . . . 93 ALA CA . 27537 1 419 . 1 1 93 93 ALA CB C 13 19.217 0.200 . 1 . . . . . 93 ALA CB . 27537 1 420 . 1 1 93 93 ALA N N 15 125.787 0.200 . 1 . . . . . 93 ALA N . 27537 1 421 . 1 1 94 94 SER H H 1 8.372 0.020 . 1 . . . . . 94 SER H . 27537 1 422 . 1 1 94 94 SER C C 13 174.794 0.200 . 1 . . . . . 94 SER C . 27537 1 423 . 1 1 94 94 SER CA C 13 58.750 0.200 . 1 . . . . . 94 SER CA . 27537 1 424 . 1 1 94 94 SER CB C 13 64.150 0.200 . 1 . . . . . 94 SER CB . 27537 1 425 . 1 1 94 94 SER N N 15 115.804 0.200 . 1 . . . . . 94 SER N . 27537 1 426 . 1 1 95 95 LYS C C 13 176.647 0.200 . 1 . . . . . 95 LYS C . 27537 1 427 . 1 1 95 95 LYS CA C 13 56.559 0.200 . 1 . . . . . 95 LYS CA . 27537 1 428 . 1 1 95 95 LYS CB C 13 32.655 0.200 . 1 . . . . . 95 LYS CB . 27537 1 429 . 1 1 95 95 LYS N N 15 123.812 0.200 . 1 . . . . . 95 LYS N . 27537 1 430 . 1 1 96 96 LYS H H 1 8.334 0.020 . 1 . . . . . 96 LYS H . 27537 1 431 . 1 1 96 96 LYS C C 13 176.565 0.200 . 1 . . . . . 96 LYS C . 27537 1 432 . 1 1 96 96 LYS N N 15 122.799 0.200 . 1 . . . . . 96 LYS N . 27537 1 433 . 1 1 98 98 ARG H H 1 8.435 0.020 . 1 . . . . . 98 ARG H . 27537 1 434 . 1 1 99 99 SER H H 1 8.473 0.020 . 1 . . . . . 99 SER H . 27537 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 27537 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0.87 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 7 '2D 1H-15N-HETNOE' . . . 27537 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $TOPSPIN . . 27537 1 2 $SPARKY . . 27537 1 3 $NMRPipe . . 27537 1 4 $NMRView . . 27537 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLU N N 15 . 1 1 3 3 GLU H H 1 -0.586 0.009 . . . . . . . . . . 27537 1 2 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.135 0.013 . . . . . . . . . . 27537 1 3 . 1 1 8 8 VAL N N 15 . 1 1 8 8 VAL H H 1 0.143 0.011 . . . . . . . . . . 27537 1 4 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 -0.139 0.010 . . . . . . . . . . 27537 1 5 . 1 1 10 10 PHE N N 15 . 1 1 10 10 PHE H H 1 0.189 0.010 . . . . . . . . . . 27537 1 6 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.174 0.011 . . . . . . . . . . 27537 1 7 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.027 0.012 . . . . . . . . . . 27537 1 8 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 0.071 0.014 . . . . . . . . . . 27537 1 9 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 -0.065 0.010 . . . . . . . . . . 27537 1 10 . 1 1 18 18 LYS N N 15 . 1 1 18 18 LYS H H 1 0.120 0.006 . . . . . . . . . . 27537 1 11 . 1 1 19 19 LYS N N 15 . 1 1 19 19 LYS H H 1 0.067 0.011 . . . . . . . . . . 27537 1 12 . 1 1 20 20 VAL N N 15 . 1 1 20 20 VAL H H 1 -0.170 0.013 . . . . . . . . . . 27537 1 13 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 -0.159 0.010 . . . . . . . . . . 27537 1 14 . 1 1 22 22 THR N N 15 . 1 1 22 22 THR H H 1 -0.140 0.011 . . . . . . . . . . 27537 1 15 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.120 0.012 . . . . . . . . . . 27537 1 16 . 1 1 27 27 ALA N N 15 . 1 1 27 27 ALA H H 1 -0.102 0.010 . . . . . . . . . . 27537 1 17 . 1 1 28 28 LYS N N 15 . 1 1 28 28 LYS H H 1 0.092 0.012 . . . . . . . . . . 27537 1 18 . 1 1 33 33 ALA N N 15 . 1 1 33 33 ALA H H 1 0.000 0.009 . . . . . . . . . . 27537 1 19 . 1 1 34 34 SER N N 15 . 1 1 34 34 SER H H 1 -0.115 0.011 . . . . . . . . . . 27537 1 20 . 1 1 36 36 ALA N N 15 . 1 1 36 36 ALA H H 1 -0.044 0.009 . . . . . . . . . . 27537 1 21 . 1 1 38 38 SER N N 15 . 1 1 38 38 SER H H 1 -0.150 0.010 . . . . . . . . . . 27537 1 22 . 1 1 44 44 THR N N 15 . 1 1 44 44 THR H H 1 -0.137 0.012 . . . . . . . . . . 27537 1 23 . 1 1 46 46 VAL N N 15 . 1 1 46 46 VAL H H 1 -0.162 0.012 . . . . . . . . . . 27537 1 24 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.130 0.012 . . . . . . . . . . 27537 1 25 . 1 1 50 50 LYS N N 15 . 1 1 50 50 LYS H H 1 0.089 0.015 . . . . . . . . . . 27537 1 26 . 1 1 51 51 LYS N N 15 . 1 1 51 51 LYS H H 1 0.170 0.014 . . . . . . . . . . 27537 1 27 . 1 1 52 52 LYS N N 15 . 1 1 52 52 LYS H H 1 -0.100 0.012 . . . . . . . . . . 27537 1 28 . 1 1 54 54 ALA N N 15 . 1 1 54 54 ALA H H 1 -0.031 0.010 . . . . . . . . . . 27537 1 29 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.019 0.010 . . . . . . . . . . 27537 1 30 . 1 1 56 56 THR N N 15 . 1 1 56 56 THR H H 1 -0.127 0.013 . . . . . . . . . . 27537 1 31 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 -0.091 0.005 . . . . . . . . . . 27537 1 32 . 1 1 61 61 LYS N N 15 . 1 1 61 61 LYS H H 1 0.089 0.011 . . . . . . . . . . 27537 1 33 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 0.109 0.013 . . . . . . . . . . 27537 1 34 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 0.086 0.007 . . . . . . . . . . 27537 1 35 . 1 1 67 67 LYS N N 15 . 1 1 67 67 LYS H H 1 -0.088 0.014 . . . . . . . . . . 27537 1 36 . 1 1 68 68 VAL N N 15 . 1 1 68 68 VAL H H 1 -0.015 0.014 . . . . . . . . . . 27537 1 37 . 1 1 69 69 LYS N N 15 . 1 1 69 69 LYS H H 1 -0.080 0.011 . . . . . . . . . . 27537 1 38 . 1 1 71 71 VAL N N 15 . 1 1 71 71 VAL H H 1 -0.153 0.013 . . . . . . . . . . 27537 1 39 . 1 1 72 72 LYS N N 15 . 1 1 72 72 LYS H H 1 0.042 0.006 . . . . . . . . . . 27537 1 40 . 1 1 74 74 SER N N 15 . 1 1 74 74 SER H H 1 -0.141 0.013 . . . . . . . . . . 27537 1 41 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 0.062 0.012 . . . . . . . . . . 27537 1 42 . 1 1 81 81 THR N N 15 . 1 1 81 81 THR H H 1 -0.086 0.014 . . . . . . . . . . 27537 1 43 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 0.020 0.012 . . . . . . . . . . 27537 1 44 . 1 1 83 83 LYS N N 15 . 1 1 83 83 LYS H H 1 -0.103 0.011 . . . . . . . . . . 27537 1 45 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 -0.105 0.006 . . . . . . . . . . 27537 1 46 . 1 1 88 88 SER N N 15 . 1 1 88 88 SER H H 1 0.176 0.017 . . . . . . . . . . 27537 1 47 . 1 1 89 89 SER N N 15 . 1 1 89 89 SER H H 1 0.180 0.023 . . . . . . . . . . 27537 1 48 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 0.075 0.011 . . . . . . . . . . 27537 1 49 . 1 1 91 91 LYS N N 15 . 1 1 91 91 LYS H H 1 -0.087 0.011 . . . . . . . . . . 27537 1 50 . 1 1 92 92 ARG N N 15 . 1 1 92 92 ARG H H 1 0.118 0.012 . . . . . . . . . . 27537 1 51 . 1 1 93 93 ALA N N 15 . 1 1 93 93 ALA H H 1 0.087 0.006 . . . . . . . . . . 27537 1 52 . 1 1 94 94 SER N N 15 . 1 1 94 94 SER H H 1 0.103 0.013 . . . . . . . . . . 27537 1 53 . 1 1 96 96 LYS N N 15 . 1 1 96 96 LYS H H 1 0.127 0.014 . . . . . . . . . . 27537 1 54 . 1 1 98 98 ARG N N 15 . 1 1 98 98 ARG H H 1 0.059 0.014 . . . . . . . . . . 27537 1 55 . 1 1 99 99 SER N N 15 . 1 1 99 99 SER H H 1 0.029 0.017 . . . . . . . . . . 27537 1 stop_ save_