data_17308 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17308 _Entry.Title ; drosophila CstF-50 (1-65) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-11-19 _Entry.Accession_date 2010-11-19 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Backbone chemical shifts and 15N relaxation data for the N-terminal 65 residues of the drosophila CstF-50 protein' _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.Entry_ID 1 Cameron Mackereth . D. . 17308 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17308 heteronucl_NOEs 1 17308 heteronucl_T1_relaxation 1 17308 heteronucl_T2_relaxation 1 17308 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 198 17308 '15N chemical shifts' 65 17308 '1H chemical shifts' 117 17308 'heteronuclear NOE values' 58 17308 'T1 relaxation values' 55 17308 'T2 relaxation values' 52 17308 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 . . 2011-02-16 2010-11-19 update BMRB 'Update entry citation' 17308 1 . . 2011-01-18 2010-11-19 original author 'original release' 17308 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17308 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21233223 _Citation.Full_citation . _Citation.Title 'Hexameric architecture of CstF supported by CstF-50 homodimerization domain structure.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full 'RNA (New York, N.Y.)' _Citation.Journal_volume 17 _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 412 _Citation.Page_last 418 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Maria Moreno-Morcillo . . . 17308 1 2 Lionel Minvielle-Sebastia . . . 17308 1 3 Cameron Mackereth . . . 17308 1 4 Sebastien Fribourg . . . 17308 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID crystallography 17308 1 CstF 17308 1 CstF-50 17308 1 homodimerization 17308 1 "mRNA 3' end maturation" 17308 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17308 _Assembly.ID 1 _Assembly.Name dCstF-50(1-65) _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 protein 1 $dCstF-50 A . yes native no no . . . 17308 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dCstF-50 _Entity.Sf_category entity _Entity.Sf_framecode dCstF-50 _Entity.Entry_ID 17308 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dCstF-50 _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 ; MRDEILDPSNLVKNREILYR LMISQLMYDGLEKFAMELSM LVKADQCAPSERLLHVMIAG MQTLSLGS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; C-terminal -LGS arises from the cloning site in the vector Protein is expressed with an N-terminal His6-tag which is removed by TEV protease, leaving a GH- at the N-terminus ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment dCstF-50(1-65) _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17313 . dCstF-50 . . . . . 95.59 94 100.00 100.00 1.01e-37 . . . . 17308 1 2 no PDB 2XZ2 . "Crystal Structure Of Cstf-50 Homodimerization Domain" . . . . . 95.59 66 100.00 100.00 7.09e-38 . . . . 17308 1 3 no GB AAF57183 . "CstF-50 [Drosophila melanogaster]" . . . . . 95.59 424 100.00 100.00 1.53e-36 . . . . 17308 1 4 no GB AAM11155 . "LD24780p [Drosophila melanogaster]" . . . . . 95.59 424 100.00 100.00 1.53e-36 . . . . 17308 1 5 no GB ACL84511 . "CstF-50-PA, partial [synthetic construct]" . . . . . 95.59 424 100.00 100.00 1.53e-36 . . . . 17308 1 6 no GB ACL89448 . "CstF-50-PA [synthetic construct]" . . . . . 95.59 424 100.00 100.00 1.53e-36 . . . . 17308 1 7 no GB ALC45969 . "CstF-50 [Drosophila busckii]" . . . . . 91.18 424 98.39 100.00 3.22e-34 . . . . 17308 1 8 no REF NP_651883 . "CstF-50 [Drosophila melanogaster]" . . . . . 95.59 424 100.00 100.00 1.53e-36 . . . . 17308 1 9 no REF XP_001358995 . "GA15331 [Drosophila pseudoobscura pseudoobscura]" . . . . . 95.59 424 96.92 100.00 1.34e-35 . . . . 17308 1 10 no REF XP_001964574 . "GF23256 [Drosophila ananassae]" . . . . . 94.12 424 100.00 100.00 6.11e-36 . . . . 17308 1 11 no REF XP_001981061 . "GG11859 [Drosophila erecta]" . . . . . 95.59 424 100.00 100.00 1.53e-36 . . . . 17308 1 12 no REF XP_002013189 . "GL23528 [Drosophila persimilis]" . . . . . 95.59 424 96.92 100.00 1.34e-35 . . . . 17308 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID "pre-mRNA 3' end processing" 17308 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 17308 1 2 . ARG . 17308 1 3 . ASP . 17308 1 4 . GLU . 17308 1 5 . ILE . 17308 1 6 . LEU . 17308 1 7 . ASP . 17308 1 8 . PRO . 17308 1 9 . SER . 17308 1 10 . ASN . 17308 1 11 . LEU . 17308 1 12 . VAL . 17308 1 13 . LYS . 17308 1 14 . ASN . 17308 1 15 . ARG . 17308 1 16 . GLU . 17308 1 17 . ILE . 17308 1 18 . LEU . 17308 1 19 . TYR . 17308 1 20 . ARG . 17308 1 21 . LEU . 17308 1 22 . MET . 17308 1 23 . ILE . 17308 1 24 . SER . 17308 1 25 . GLN . 17308 1 26 . LEU . 17308 1 27 . MET . 17308 1 28 . TYR . 17308 1 29 . ASP . 17308 1 30 . GLY . 17308 1 31 . LEU . 17308 1 32 . GLU . 17308 1 33 . LYS . 17308 1 34 . PHE . 17308 1 35 . ALA . 17308 1 36 . MET . 17308 1 37 . GLU . 17308 1 38 . LEU . 17308 1 39 . SER . 17308 1 40 . MET . 17308 1 41 . LEU . 17308 1 42 . VAL . 17308 1 43 . LYS . 17308 1 44 . ALA . 17308 1 45 . ASP . 17308 1 46 . GLN . 17308 1 47 . CYS . 17308 1 48 . ALA . 17308 1 49 . PRO . 17308 1 50 . SER . 17308 1 51 . GLU . 17308 1 52 . ARG . 17308 1 53 . LEU . 17308 1 54 . LEU . 17308 1 55 . HIS . 17308 1 56 . VAL . 17308 1 57 . MET . 17308 1 58 . ILE . 17308 1 59 . ALA . 17308 1 60 . GLY . 17308 1 61 . MET . 17308 1 62 . GLN . 17308 1 63 . THR . 17308 1 64 . LEU . 17308 1 65 . SER . 17308 1 66 . LEU . 17308 1 67 . GLY . 17308 1 68 . SER . 17308 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 17308 1 . ARG 2 2 17308 1 . ASP 3 3 17308 1 . GLU 4 4 17308 1 . ILE 5 5 17308 1 . LEU 6 6 17308 1 . ASP 7 7 17308 1 . PRO 8 8 17308 1 . SER 9 9 17308 1 . ASN 10 10 17308 1 . LEU 11 11 17308 1 . VAL 12 12 17308 1 . LYS 13 13 17308 1 . ASN 14 14 17308 1 . ARG 15 15 17308 1 . GLU 16 16 17308 1 . ILE 17 17 17308 1 . LEU 18 18 17308 1 . TYR 19 19 17308 1 . ARG 20 20 17308 1 . LEU 21 21 17308 1 . MET 22 22 17308 1 . ILE 23 23 17308 1 . SER 24 24 17308 1 . GLN 25 25 17308 1 . LEU 26 26 17308 1 . MET 27 27 17308 1 . TYR 28 28 17308 1 . ASP 29 29 17308 1 . GLY 30 30 17308 1 . LEU 31 31 17308 1 . GLU 32 32 17308 1 . LYS 33 33 17308 1 . PHE 34 34 17308 1 . ALA 35 35 17308 1 . MET 36 36 17308 1 . GLU 37 37 17308 1 . LEU 38 38 17308 1 . SER 39 39 17308 1 . MET 40 40 17308 1 . LEU 41 41 17308 1 . VAL 42 42 17308 1 . LYS 43 43 17308 1 . ALA 44 44 17308 1 . ASP 45 45 17308 1 . GLN 46 46 17308 1 . CYS 47 47 17308 1 . ALA 48 48 17308 1 . PRO 49 49 17308 1 . SER 50 50 17308 1 . GLU 51 51 17308 1 . ARG 52 52 17308 1 . LEU 53 53 17308 1 . LEU 54 54 17308 1 . HIS 55 55 17308 1 . VAL 56 56 17308 1 . MET 57 57 17308 1 . ILE 58 58 17308 1 . ALA 59 59 17308 1 . GLY 60 60 17308 1 . MET 61 61 17308 1 . GLN 62 62 17308 1 . THR 63 63 17308 1 . LEU 64 64 17308 1 . SER 65 65 17308 1 . LEU 66 66 17308 1 . GLY 67 67 17308 1 . SER 68 68 17308 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 17308 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $dCstF-50 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 17308 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 17308 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $dCstF-50 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 17308 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17308 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 50 mM d-Tris, pH 7.5 150 mM NaCl 2 mM DTT ; _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 dCstF-50 '[U-99% 13C; U-99% 15N]' . . 1 $dCstF-50 . . 2 . . mM . . . . 17308 1 2 d-Tris 'natural abundance' . . . . . . 50 . . mM . . . . 17308 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 17308 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 17308 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 17308 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 50 mM Tris, pH 7.5 150 mM NaCl ; 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' 200 . mM 17308 1 pH 7.5 . pH 17308 1 pressure 1 . atm 17308 1 temperature 295 . K 17308 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 17308 _Sample_condition_list.ID 2 _Sample_condition_list.Details ; 50 mM Tris, pH 7.5 150 mM NaCl ; 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' 200 . mM 17308 2 pH 7.5 . pH 17308 2 pressure 1 . atm 17308 2 temperature 298 . K 17308 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17308 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17308 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17308 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17308 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17308 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17308 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17308 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17308 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17308 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17308 _Software.ID 4 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17308 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17308 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 17308 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5 mm PATXI 1H-13C/15N/D Z-GRD' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 17308 _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 . 700 '5 mm PATXI 1H-13C/15N/D Z-GRD' . . 17308 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 17308 _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 . . . . . . . . . . . . . . . . 17308 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 3 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 8 '2D 1H-15N HSQC hetnoe' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 9 '2D 1H-15N HSQC T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 1 10 '2D 1H-15N HSQC T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17308 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 17308 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17308 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . . . . . 17308 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17308 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 17308 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 17308 1 2 '3D HNCO' . . . 17308 1 3 '3D HN(CA)CO' . . . 17308 1 4 '3D HNCA' . . . 17308 1 5 '3D HN(CO)CA' . . . 17308 1 6 '3D HNHA' . . . 17308 1 7 '3D CBCA(CO)NH' . . . 17308 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 176.161 0.2 . 1 . . . . 1 MET C . 17308 1 2 . 1 1 1 1 MET CA C 13 55.741 0.2 . 1 . . . . 1 MET CA . 17308 1 3 . 1 1 1 1 MET CB C 13 32.74 0.2 . 1 . . . . 1 MET CB . 17308 1 4 . 1 1 2 2 ARG H H 1 8.629 0.02 . 1 . . . . 2 ARG HN . 17308 1 5 . 1 1 2 2 ARG C C 13 176.097 0.2 . 1 . . . . 2 ARG C . 17308 1 6 . 1 1 2 2 ARG CA C 13 56.624 0.2 . 1 . . . . 2 ARG CA . 17308 1 7 . 1 1 2 2 ARG CB C 13 29.907 0.2 . 1 . . . . 2 ARG CB . 17308 1 8 . 1 1 2 2 ARG N N 15 122.162 0.2 . 1 . . . . 2 ARG N . 17308 1 9 . 1 1 3 3 ASP H H 1 8.331 0.02 . 1 . . . . 3 ASP HN . 17308 1 10 . 1 1 3 3 ASP HA H 1 4.612 0.02 . 1 . . . . 3 ASP HA . 17308 1 11 . 1 1 3 3 ASP C C 13 175.527 0.2 . 1 . . . . 3 ASP C . 17308 1 12 . 1 1 3 3 ASP CA C 13 54.615 0.2 . 1 . . . . 3 ASP CA . 17308 1 13 . 1 1 3 3 ASP CB C 13 41.212 0.2 . 1 . . . . 3 ASP CB . 17308 1 14 . 1 1 3 3 ASP N N 15 121.118 0.2 . 1 . . . . 3 ASP N . 17308 1 15 . 1 1 4 4 GLU H H 1 8.038 0.02 . 1 . . . . 4 GLU HN . 17308 1 16 . 1 1 4 4 GLU HA H 1 4.336 0.02 . 1 . . . . 4 GLU HA . 17308 1 17 . 1 1 4 4 GLU C C 13 175.724 0.2 . 1 . . . . 4 GLU C . 17308 1 18 . 1 1 4 4 GLU CA C 13 56.065 0.2 . 1 . . . . 4 GLU CA . 17308 1 19 . 1 1 4 4 GLU CB C 13 31.111 0.2 . 1 . . . . 4 GLU CB . 17308 1 20 . 1 1 4 4 GLU N N 15 119.945 0.2 . 1 . . . . 4 GLU N . 17308 1 21 . 1 1 5 5 ILE H H 1 8.291 0.02 . 1 . . . . 5 ILE HN . 17308 1 22 . 1 1 5 5 ILE HA H 1 4.058 0.02 . 1 . . . . 5 ILE HA . 17308 1 23 . 1 1 5 5 ILE C C 13 175.728 0.2 . 1 . . . . 5 ILE C . 17308 1 24 . 1 1 5 5 ILE CA C 13 60.46 0.2 . 1 . . . . 5 ILE CA . 17308 1 25 . 1 1 5 5 ILE CB C 13 37.983 0.2 . 1 . . . . 5 ILE CB . 17308 1 26 . 1 1 5 5 ILE N N 15 121.495 0.2 . 1 . . . . 5 ILE N . 17308 1 27 . 1 1 6 6 LEU H H 1 8.369 0.02 . 1 . . . . 6 LEU HN . 17308 1 28 . 1 1 6 6 LEU HA H 1 4.35 0.02 . 1 . . . . 6 LEU HA . 17308 1 29 . 1 1 6 6 LEU C C 13 176.718 0.2 . 1 . . . . 6 LEU C . 17308 1 30 . 1 1 6 6 LEU CA C 13 55.256 0.2 . 1 . . . . 6 LEU CA . 17308 1 31 . 1 1 6 6 LEU CB C 13 42.341 0.2 . 1 . . . . 6 LEU CB . 17308 1 32 . 1 1 6 6 LEU N N 15 127.271 0.2 . 1 . . . . 6 LEU N . 17308 1 33 . 1 1 7 7 ASP H H 1 7.99 0.02 . 1 . . . . 7 ASP HN . 17308 1 34 . 1 1 7 7 ASP HA H 1 4.51 0.02 . 1 . . . . 7 ASP HA . 17308 1 35 . 1 1 7 7 ASP C C 13 175.714 0.2 . 1 . . . . 7 ASP C . 17308 1 36 . 1 1 7 7 ASP CA C 13 57.624 0.2 . 1 . . . . 7 ASP CA . 17308 1 37 . 1 1 7 7 ASP N N 15 119.776 0.2 . 1 . . . . 7 ASP N . 17308 1 38 . 1 1 8 8 PRO C C 13 176.69 0.2 . 1 . . . . 8 PRO C . 17308 1 39 . 1 1 8 8 PRO CA C 13 64.935 0.2 . 1 . . . . 8 PRO CA . 17308 1 40 . 1 1 8 8 PRO CB C 13 32.505 0.2 . 1 . . . . 8 PRO CB . 17308 1 41 . 1 1 9 9 SER H H 1 8.224 0.02 . 1 . . . . 9 SER HN . 17308 1 42 . 1 1 9 9 SER HA H 1 4.357 0.02 . 1 . . . . 9 SER HA . 17308 1 43 . 1 1 9 9 SER C C 13 174.629 0.2 . 1 . . . . 9 SER C . 17308 1 44 . 1 1 9 9 SER CA C 13 59.498 0.2 . 1 . . . . 9 SER CA . 17308 1 45 . 1 1 9 9 SER CB C 13 64.013 0.2 . 1 . . . . 9 SER CB . 17308 1 46 . 1 1 9 9 SER N N 15 111.703 0.2 . 1 . . . . 9 SER N . 17308 1 47 . 1 1 10 10 ASN H H 1 7.586 0.02 . 1 . . . . 10 ASN HN . 17308 1 48 . 1 1 10 10 ASN HA H 1 4.789 0.02 . 1 . . . . 10 ASN HA . 17308 1 49 . 1 1 10 10 ASN C C 13 175.022 0.2 . 1 . . . . 10 ASN C . 17308 1 50 . 1 1 10 10 ASN CA C 13 52.098 0.2 . 1 . . . . 10 ASN CA . 17308 1 51 . 1 1 10 10 ASN CB C 13 36.998 0.2 . 1 . . . . 10 ASN CB . 17308 1 52 . 1 1 10 10 ASN N N 15 120.671 0.2 . 1 . . . . 10 ASN N . 17308 1 53 . 1 1 11 11 LEU H H 1 8.15 0.02 . 1 . . . . 11 LEU HN . 17308 1 54 . 1 1 11 11 LEU HA H 1 3.942 0.02 . 1 . . . . 11 LEU HA . 17308 1 55 . 1 1 11 11 LEU C C 13 178.453 0.2 . 1 . . . . 11 LEU C . 17308 1 56 . 1 1 11 11 LEU CA C 13 58.444 0.2 . 1 . . . . 11 LEU CA . 17308 1 57 . 1 1 11 11 LEU CB C 13 41.179 0.2 . 1 . . . . 11 LEU CB . 17308 1 58 . 1 1 11 11 LEU N N 15 123.599 0.2 . 1 . . . . 11 LEU N . 17308 1 59 . 1 1 12 12 VAL H H 1 7.913 0.02 . 1 . . . . 12 VAL HN . 17308 1 60 . 1 1 12 12 VAL HA H 1 3.701 0.02 . 1 . . . . 12 VAL HA . 17308 1 61 . 1 1 12 12 VAL C C 13 179.019 0.2 . 1 . . . . 12 VAL C . 17308 1 62 . 1 1 12 12 VAL CA C 13 66.618 0.2 . 1 . . . . 12 VAL CA . 17308 1 63 . 1 1 12 12 VAL CB C 13 31.8 0.2 . 1 . . . . 12 VAL CB . 17308 1 64 . 1 1 12 12 VAL N N 15 118.711 0.2 . 1 . . . . 12 VAL N . 17308 1 65 . 1 1 13 13 LYS H H 1 7.479 0.02 . 1 . . . . 13 LYS HN . 17308 1 66 . 1 1 13 13 LYS HA H 1 4.179 0.02 . 1 . . . . 13 LYS HA . 17308 1 67 . 1 1 13 13 LYS C C 13 179.119 0.2 . 1 . . . . 13 LYS C . 17308 1 68 . 1 1 13 13 LYS CA C 13 57.87 0.2 . 1 . . . . 13 LYS CA . 17308 1 69 . 1 1 13 13 LYS CB C 13 32.01 0.2 . 1 . . . . 13 LYS CB . 17308 1 70 . 1 1 13 13 LYS N N 15 120.299 0.2 . 1 . . . . 13 LYS N . 17308 1 71 . 1 1 14 14 ASN H H 1 8.309 0.02 . 1 . . . . 14 ASN HN . 17308 1 72 . 1 1 14 14 ASN HA H 1 4.532 0.02 . 1 . . . . 14 ASN HA . 17308 1 73 . 1 1 14 14 ASN C C 13 177.011 0.2 . 1 . . . . 14 ASN C . 17308 1 74 . 1 1 14 14 ASN CA C 13 56.039 0.2 . 1 . . . . 14 ASN CA . 17308 1 75 . 1 1 14 14 ASN CB C 13 37.591 0.2 . 1 . . . . 14 ASN CB . 17308 1 76 . 1 1 14 14 ASN N N 15 117.313 0.2 . 1 . . . . 14 ASN N . 17308 1 77 . 1 1 15 15 ARG H H 1 8.463 0.02 . 1 . . . . 15 ARG HN . 17308 1 78 . 1 1 15 15 ARG HA H 1 3.973 0.02 . 1 . . . . 15 ARG HA . 17308 1 79 . 1 1 15 15 ARG C C 13 177.668 0.2 . 1 . . . . 15 ARG C . 17308 1 80 . 1 1 15 15 ARG CA C 13 60.253 0.2 . 1 . . . . 15 ARG CA . 17308 1 81 . 1 1 15 15 ARG CB C 13 30.387 0.2 . 1 . . . . 15 ARG CB . 17308 1 82 . 1 1 15 15 ARG N N 15 122.342 0.2 . 1 . . . . 15 ARG N . 17308 1 83 . 1 1 16 16 GLU H H 1 7.529 0.02 . 1 . . . . 16 GLU HN . 17308 1 84 . 1 1 16 16 GLU HA H 1 4.098 0.02 . 1 . . . . 16 GLU HA . 17308 1 85 . 1 1 16 16 GLU C C 13 179.895 0.2 . 1 . . . . 16 GLU C . 17308 1 86 . 1 1 16 16 GLU CA C 13 60.2 0.2 . 1 . . . . 16 GLU CA . 17308 1 87 . 1 1 16 16 GLU CB C 13 29.29 0.2 . 1 . . . . 16 GLU CB . 17308 1 88 . 1 1 16 16 GLU N N 15 120.14 0.2 . 1 . . . . 16 GLU N . 17308 1 89 . 1 1 17 17 ILE H H 1 7.72 0.02 . 1 . . . . 17 ILE HN . 17308 1 90 . 1 1 17 17 ILE HA H 1 3.545 0.02 . 1 . . . . 17 ILE HA . 17308 1 91 . 1 1 17 17 ILE C C 13 177.652 0.2 . 1 . . . . 17 ILE C . 17308 1 92 . 1 1 17 17 ILE CA C 13 65.506 0.2 . 1 . . . . 17 ILE CA . 17308 1 93 . 1 1 17 17 ILE CB C 13 38.412 0.2 . 1 . . . . 17 ILE CB . 17308 1 94 . 1 1 17 17 ILE N N 15 119.82 0.2 . 1 . . . . 17 ILE N . 17308 1 95 . 1 1 18 18 LEU H H 1 8.276 0.02 . 1 . . . . 18 LEU HN . 17308 1 96 . 1 1 18 18 LEU C C 13 178.668 0.2 . 1 . . . . 18 LEU C . 17308 1 97 . 1 1 18 18 LEU CA C 13 58.444 0.2 . 1 . . . . 18 LEU CA . 17308 1 98 . 1 1 18 18 LEU CB C 13 40.257 0.2 . 1 . . . . 18 LEU CB . 17308 1 99 . 1 1 18 18 LEU N N 15 119.944 0.2 . 1 . . . . 18 LEU N . 17308 1 100 . 1 1 19 19 TYR H H 1 8.56 0.02 . 1 . . . . 19 TYR HN . 17308 1 101 . 1 1 19 19 TYR HA H 1 4.019 0.02 . 1 . . . . 19 TYR HA . 17308 1 102 . 1 1 19 19 TYR C C 13 178.549 0.2 . 1 . . . . 19 TYR C . 17308 1 103 . 1 1 19 19 TYR CA C 13 63.911 0.2 . 1 . . . . 19 TYR CA . 17308 1 104 . 1 1 19 19 TYR CB C 13 37.963 0.2 . 1 . . . . 19 TYR CB . 17308 1 105 . 1 1 19 19 TYR N N 15 117.643 0.2 . 1 . . . . 19 TYR N . 17308 1 106 . 1 1 20 20 ARG H H 1 7.711 0.02 . 1 . . . . 20 ARG HN . 17308 1 107 . 1 1 20 20 ARG HA H 1 4.165 0.02 . 1 . . . . 20 ARG HA . 17308 1 108 . 1 1 20 20 ARG C C 13 179.205 0.2 . 1 . . . . 20 ARG C . 17308 1 109 . 1 1 20 20 ARG CA C 13 60.916 0.2 . 1 . . . . 20 ARG CA . 17308 1 110 . 1 1 20 20 ARG CB C 13 30.047 0.2 . 1 . . . . 20 ARG CB . 17308 1 111 . 1 1 20 20 ARG N N 15 119.123 0.2 . 1 . . . . 20 ARG N . 17308 1 112 . 1 1 21 21 LEU H H 1 8.498 0.02 . 1 . . . . 21 LEU HN . 17308 1 113 . 1 1 21 21 LEU HA H 1 4.11 0.02 . 1 . . . . 21 LEU HA . 17308 1 114 . 1 1 21 21 LEU C C 13 180.752 0.2 . 1 . . . . 21 LEU C . 17308 1 115 . 1 1 21 21 LEU CA C 13 58.237 0.2 . 1 . . . . 21 LEU CA . 17308 1 116 . 1 1 21 21 LEU CB C 13 42.496 0.2 . 1 . . . . 21 LEU CB . 17308 1 117 . 1 1 21 21 LEU N N 15 119.685 0.2 . 1 . . . . 21 LEU N . 17308 1 118 . 1 1 22 22 MET H H 1 9.139 0.02 . 1 . . . . 22 MET HN . 17308 1 119 . 1 1 22 22 MET HA H 1 3.801 0.02 . 1 . . . . 22 MET HA . 17308 1 120 . 1 1 22 22 MET C C 13 177.434 0.2 . 1 . . . . 22 MET C . 17308 1 121 . 1 1 22 22 MET CA C 13 60.6 0.2 . 1 . . . . 22 MET CA . 17308 1 122 . 1 1 22 22 MET CB C 13 34.351 0.2 . 1 . . . . 22 MET CB . 17308 1 123 . 1 1 22 22 MET N N 15 121.385 0.2 . 1 . . . . 22 MET N . 17308 1 124 . 1 1 23 23 ILE H H 1 8.519 0.02 . 1 . . . . 23 ILE HN . 17308 1 125 . 1 1 23 23 ILE C C 13 178.097 0.2 . 1 . . . . 23 ILE C . 17308 1 126 . 1 1 23 23 ILE CA C 13 66.837 0.2 . 1 . . . . 23 ILE CA . 17308 1 127 . 1 1 23 23 ILE CB C 13 38.388 0.2 . 1 . . . . 23 ILE CB . 17308 1 128 . 1 1 23 23 ILE N N 15 121.138 0.2 . 1 . . . . 23 ILE N . 17308 1 129 . 1 1 24 24 SER H H 1 8.446 0.02 . 1 . . . . 24 SER HN . 17308 1 130 . 1 1 24 24 SER HA H 1 4.091 0.02 . 1 . . . . 24 SER HA . 17308 1 131 . 1 1 24 24 SER C C 13 176.822 0.2 . 1 . . . . 24 SER C . 17308 1 132 . 1 1 24 24 SER CA C 13 63.806 0.2 . 1 . . . . 24 SER CA . 17308 1 133 . 1 1 24 24 SER CB C 13 63.802 0.2 . 1 . . . . 24 SER CB . 17308 1 134 . 1 1 24 24 SER N N 15 115.105 0.2 . 1 . . . . 24 SER N . 17308 1 135 . 1 1 25 25 GLN H H 1 8.14 0.02 . 1 . . . . 25 GLN HN . 17308 1 136 . 1 1 25 25 GLN HA H 1 4.383 0.02 . 1 . . . . 25 GLN HA . 17308 1 137 . 1 1 25 25 GLN C C 13 177.515 0.2 . 1 . . . . 25 GLN C . 17308 1 138 . 1 1 25 25 GLN CA C 13 58.6 0.2 . 1 . . . . 25 GLN CA . 17308 1 139 . 1 1 25 25 GLN CB C 13 28.885 0.2 . 1 . . . . 25 GLN CB . 17308 1 140 . 1 1 25 25 GLN N N 15 125.879 0.2 . 1 . . . . 25 GLN N . 17308 1 141 . 1 1 26 26 LEU H H 1 8.507 0.02 . 1 . . . . 26 LEU HN . 17308 1 142 . 1 1 26 26 LEU HA H 1 4.32 0.02 . 1 . . . . 26 LEU HA . 17308 1 143 . 1 1 26 26 LEU C C 13 179.643 0.2 . 1 . . . . 26 LEU C . 17308 1 144 . 1 1 26 26 LEU CA C 13 58.307 0.2 . 1 . . . . 26 LEU CA . 17308 1 145 . 1 1 26 26 LEU CB C 13 42.849 0.2 . 1 . . . . 26 LEU CB . 17308 1 146 . 1 1 26 26 LEU N N 15 119.304 0.2 . 1 . . . . 26 LEU N . 17308 1 147 . 1 1 27 27 MET H H 1 8.391 0.02 . 1 . . . . 27 MET HN . 17308 1 148 . 1 1 27 27 MET HA H 1 3.771 0.02 . 1 . . . . 27 MET HA . 17308 1 149 . 1 1 27 27 MET C C 13 179.663 0.2 . 1 . . . . 27 MET C . 17308 1 150 . 1 1 27 27 MET CA C 13 59.779 0.2 . 1 . . . . 27 MET CA . 17308 1 151 . 1 1 27 27 MET CB C 13 33.705 0.2 . 1 . . . . 27 MET CB . 17308 1 152 . 1 1 27 27 MET N N 15 115.596 0.2 . 1 . . . . 27 MET N . 17308 1 153 . 1 1 28 28 TYR H H 1 8.493 0.02 . 1 . . . . 28 TYR HN . 17308 1 154 . 1 1 28 28 TYR C C 13 177.109 0.2 . 1 . . . . 28 TYR C . 17308 1 155 . 1 1 28 28 TYR CA C 13 62.41 0.2 . 1 . . . . 28 TYR CA . 17308 1 156 . 1 1 28 28 TYR CB C 13 38.608 0.2 . 1 . . . . 28 TYR CB . 17308 1 157 . 1 1 28 28 TYR N N 15 123.345 0.2 . 1 . . . . 28 TYR N . 17308 1 158 . 1 1 29 29 ASP H H 1 8.319 0.02 . 1 . . . . 29 ASP HN . 17308 1 159 . 1 1 29 29 ASP HA H 1 4.738 0.02 . 1 . . . . 29 ASP HA . 17308 1 160 . 1 1 29 29 ASP C C 13 175.98 0.2 . 1 . . . . 29 ASP C . 17308 1 161 . 1 1 29 29 ASP CA C 13 54.904 0.2 . 1 . . . . 29 ASP CA . 17308 1 162 . 1 1 29 29 ASP CB C 13 40.258 0.2 . 1 . . . . 29 ASP CB . 17308 1 163 . 1 1 29 29 ASP N N 15 116.506 0.2 . 1 . . . . 29 ASP N . 17308 1 164 . 1 1 30 30 GLY H H 1 7.662 0.02 . 1 . . . . 30 GLY HN . 17308 1 165 . 1 1 30 30 GLY C C 13 175.196 0.2 . 1 . . . . 30 GLY C . 17308 1 166 . 1 1 30 30 GLY CA C 13 46.047 0.2 . 1 . . . . 30 GLY CA . 17308 1 167 . 1 1 30 30 GLY N N 15 106.924 0.2 . 1 . . . . 30 GLY N . 17308 1 168 . 1 1 31 31 LEU H H 1 8.454 0.02 . 1 . . . . 31 LEU HN . 17308 1 169 . 1 1 31 31 LEU HA H 1 4.979 0.02 . 1 . . . . 31 LEU HA . 17308 1 170 . 1 1 31 31 LEU C C 13 177.618 0.2 . 1 . . . . 31 LEU C . 17308 1 171 . 1 1 31 31 LEU CA C 13 53.048 0.2 . 1 . . . . 31 LEU CA . 17308 1 172 . 1 1 31 31 LEU CB C 13 39.899 0.2 . 1 . . . . 31 LEU CB . 17308 1 173 . 1 1 31 31 LEU N N 15 125.624 0.2 . 1 . . . . 31 LEU N . 17308 1 174 . 1 1 32 32 GLU H H 1 8.1 0.02 . 1 . . . . 32 GLU HN . 17308 1 175 . 1 1 32 32 GLU HA H 1 3.837 0.02 . 1 . . . . 32 GLU HA . 17308 1 176 . 1 1 32 32 GLU C C 13 178.286 0.2 . 1 . . . . 32 GLU C . 17308 1 177 . 1 1 32 32 GLU CA C 13 60.893 0.2 . 1 . . . . 32 GLU CA . 17308 1 178 . 1 1 32 32 GLU CB C 13 29.888 0.2 . 1 . . . . 32 GLU CB . 17308 1 179 . 1 1 32 32 GLU N N 15 120.037 0.2 . 1 . . . . 32 GLU N . 17308 1 180 . 1 1 33 33 LYS H H 1 8.716 0.02 . 1 . . . . 33 LYS HN . 17308 1 181 . 1 1 33 33 LYS C C 13 179.37 0.2 . 1 . . . . 33 LYS C . 17308 1 182 . 1 1 33 33 LYS CA C 13 60.004 0.2 . 1 . . . . 33 LYS CA . 17308 1 183 . 1 1 33 33 LYS CB C 13 31.897 0.2 . 1 . . . . 33 LYS CB . 17308 1 184 . 1 1 33 33 LYS N N 15 120.255 0.2 . 1 . . . . 33 LYS N . 17308 1 185 . 1 1 34 34 PHE H H 1 7.853 0.02 . 1 . . . . 34 PHE HN . 17308 1 186 . 1 1 34 34 PHE HA H 1 4.409 0.02 . 1 . . . . 34 PHE HA . 17308 1 187 . 1 1 34 34 PHE C C 13 177.399 0.2 . 1 . . . . 34 PHE C . 17308 1 188 . 1 1 34 34 PHE CA C 13 61.412 0.2 . 1 . . . . 34 PHE CA . 17308 1 189 . 1 1 34 34 PHE CB C 13 39.401 0.2 . 1 . . . . 34 PHE CB . 17308 1 190 . 1 1 34 34 PHE N N 15 119.58 0.2 . 1 . . . . 34 PHE N . 17308 1 191 . 1 1 35 35 ALA H H 1 8.581 0.02 . 1 . . . . 35 ALA HN . 17308 1 192 . 1 1 35 35 ALA HA H 1 3.968 0.02 . 1 . . . . 35 ALA HA . 17308 1 193 . 1 1 35 35 ALA C C 13 179.586 0.2 . 1 . . . . 35 ALA C . 17308 1 194 . 1 1 35 35 ALA CA C 13 55.535 0.2 . 1 . . . . 35 ALA CA . 17308 1 195 . 1 1 35 35 ALA CB C 13 19.802 0.2 . 1 . . . . 35 ALA CB . 17308 1 196 . 1 1 35 35 ALA N N 15 120.905 0.2 . 1 . . . . 35 ALA N . 17308 1 197 . 1 1 36 36 MET H H 1 8.434 0.02 . 1 . . . . 36 MET HN . 17308 1 198 . 1 1 36 36 MET HA H 1 4.3 0.02 . 1 . . . . 36 MET HA . 17308 1 199 . 1 1 36 36 MET C C 13 179.287 0.2 . 1 . . . . 36 MET C . 17308 1 200 . 1 1 36 36 MET CA C 13 57.713 0.2 . 1 . . . . 36 MET CA . 17308 1 201 . 1 1 36 36 MET CB C 13 31.891 0.2 . 1 . . . . 36 MET CB . 17308 1 202 . 1 1 36 36 MET N N 15 116.613 0.2 . 1 . . . . 36 MET N . 17308 1 203 . 1 1 37 37 GLU H H 1 8.011 0.02 . 1 . . . . 37 GLU HN . 17308 1 204 . 1 1 37 37 GLU C C 13 179.421 0.2 . 1 . . . . 37 GLU C . 17308 1 205 . 1 1 37 37 GLU CA C 13 59.776 0.2 . 1 . . . . 37 GLU CA . 17308 1 206 . 1 1 37 37 GLU CB C 13 29.288 0.2 . 1 . . . . 37 GLU CB . 17308 1 207 . 1 1 37 37 GLU N N 15 121.762 0.2 . 1 . . . . 37 GLU N . 17308 1 208 . 1 1 38 38 LEU H H 1 8.401 0.02 . 1 . . . . 38 LEU HN . 17308 1 209 . 1 1 38 38 LEU HA H 1 3.687 0.02 . 1 . . . . 38 LEU HA . 17308 1 210 . 1 1 38 38 LEU C C 13 177.961 0.2 . 1 . . . . 38 LEU C . 17308 1 211 . 1 1 38 38 LEU CA C 13 57.705 0.2 . 1 . . . . 38 LEU CA . 17308 1 212 . 1 1 38 38 LEU CB C 13 40.841 0.2 . 1 . . . . 38 LEU CB . 17308 1 213 . 1 1 38 38 LEU N N 15 121.205 0.2 . 1 . . . . 38 LEU N . 17308 1 214 . 1 1 39 39 SER H H 1 8.425 0.02 . 1 . . . . 39 SER HN . 17308 1 215 . 1 1 39 39 SER HA H 1 3.986 0.02 . 1 . . . . 39 SER HA . 17308 1 216 . 1 1 39 39 SER C C 13 176.84 0.2 . 1 . . . . 39 SER C . 17308 1 217 . 1 1 39 39 SER CA C 13 62.038 0.2 . 1 . . . . 39 SER CA . 17308 1 218 . 1 1 39 39 SER CB C 13 63.005 0.2 . 1 . . . . 39 SER CB . 17308 1 219 . 1 1 39 39 SER N N 15 112.818 0.2 . 1 . . . . 39 SER N . 17308 1 220 . 1 1 40 40 MET H H 1 7.693 0.02 . 1 . . . . 40 MET HN . 17308 1 221 . 1 1 40 40 MET HA H 1 4.292 0.02 . 1 . . . . 40 MET HA . 17308 1 222 . 1 1 40 40 MET C C 13 178.802 0.2 . 1 . . . . 40 MET C . 17308 1 223 . 1 1 40 40 MET CA C 13 58.062 0.2 . 1 . . . . 40 MET CA . 17308 1 224 . 1 1 40 40 MET CB C 13 32.307 0.2 . 1 . . . . 40 MET CB . 17308 1 225 . 1 1 40 40 MET N N 15 118.474 0.2 . 1 . . . . 40 MET N . 17308 1 226 . 1 1 41 41 LEU H H 1 7.856 0.02 . 1 . . . . 41 LEU HN . 17308 1 227 . 1 1 41 41 LEU HA H 1 4.258 0.02 . 1 . . . . 41 LEU HA . 17308 1 228 . 1 1 41 41 LEU C C 13 179.322 0.2 . 1 . . . . 41 LEU C . 17308 1 229 . 1 1 41 41 LEU CA C 13 57.982 0.2 . 1 . . . . 41 LEU CA . 17308 1 230 . 1 1 41 41 LEU CB C 13 42.503 0.2 . 1 . . . . 41 LEU CB . 17308 1 231 . 1 1 41 41 LEU N N 15 121.083 0.2 . 1 . . . . 41 LEU N . 17308 1 232 . 1 1 42 42 VAL H H 1 7.701 0.02 . 1 . . . . 42 VAL HN . 17308 1 233 . 1 1 42 42 VAL C C 13 175.097 0.2 . 1 . . . . 42 VAL C . 17308 1 234 . 1 1 42 42 VAL CA C 13 60.603 0.2 . 1 . . . . 42 VAL CA . 17308 1 235 . 1 1 42 42 VAL CB C 13 31.389 0.2 . 1 . . . . 42 VAL CB . 17308 1 236 . 1 1 42 42 VAL N N 15 108.158 0.2 . 1 . . . . 42 VAL N . 17308 1 237 . 1 1 43 43 LYS H H 1 7.686 0.02 . 1 . . . . 43 LYS HN . 17308 1 238 . 1 1 43 43 LYS HA H 1 3.961 0.02 . 1 . . . . 43 LYS HA . 17308 1 239 . 1 1 43 43 LYS C C 13 175.756 0.2 . 1 . . . . 43 LYS C . 17308 1 240 . 1 1 43 43 LYS CA C 13 56.874 0.2 . 1 . . . . 43 LYS CA . 17308 1 241 . 1 1 43 43 LYS CB C 13 28.754 0.2 . 1 . . . . 43 LYS CB . 17308 1 242 . 1 1 43 43 LYS N N 15 120.741 0.2 . 1 . . . . 43 LYS N . 17308 1 243 . 1 1 44 44 ALA H H 1 7.992 0.02 . 1 . . . . 44 ALA HN . 17308 1 244 . 1 1 44 44 ALA HA H 1 4.418 0.02 . 1 . . . . 44 ALA HA . 17308 1 245 . 1 1 44 44 ALA C C 13 177.529 0.2 . 1 . . . . 44 ALA C . 17308 1 246 . 1 1 44 44 ALA CA C 13 51.706 0.2 . 1 . . . . 44 ALA CA . 17308 1 247 . 1 1 44 44 ALA CB C 13 20.909 0.2 . 1 . . . . 44 ALA CB . 17308 1 248 . 1 1 44 44 ALA N N 15 121.894 0.2 . 1 . . . . 44 ALA N . 17308 1 249 . 1 1 45 45 ASP H H 1 8.395 0.02 . 1 . . . . 45 ASP HN . 17308 1 250 . 1 1 45 45 ASP HA H 1 4.628 0.02 . 1 . . . . 45 ASP HA . 17308 1 251 . 1 1 45 45 ASP C C 13 175.461 0.2 . 1 . . . . 45 ASP C . 17308 1 252 . 1 1 45 45 ASP CA C 13 53.647 0.2 . 1 . . . . 45 ASP CA . 17308 1 253 . 1 1 45 45 ASP CB C 13 41.956 0.2 . 1 . . . . 45 ASP CB . 17308 1 254 . 1 1 45 45 ASP N N 15 120.5 0.2 . 1 . . . . 45 ASP N . 17308 1 255 . 1 1 46 46 GLN H H 1 8.5 0.02 . 1 . . . . 46 GLN HN . 17308 1 256 . 1 1 46 46 GLN HA H 1 4.058 0.02 . 1 . . . . 46 GLN HA . 17308 1 257 . 1 1 46 46 GLN C C 13 176.08 0.2 . 1 . . . . 46 GLN C . 17308 1 258 . 1 1 46 46 GLN CA C 13 57.16 0.2 . 1 . . . . 46 GLN CA . 17308 1 259 . 1 1 46 46 GLN CB C 13 28.407 0.2 . 1 . . . . 46 GLN CB . 17308 1 260 . 1 1 46 46 GLN N N 15 118.016 0.2 . 1 . . . . 46 GLN N . 17308 1 261 . 1 1 47 47 CYS H H 1 8.318 0.02 . 1 . . . . 47 CYS HN . 17308 1 262 . 1 1 47 47 CYS HA H 1 4.628 0.02 . 1 . . . . 47 CYS HA . 17308 1 263 . 1 1 47 47 CYS C C 13 172.657 0.2 . 1 . . . . 47 CYS C . 17308 1 264 . 1 1 47 47 CYS CA C 13 58.77 0.2 . 1 . . . . 47 CYS CA . 17308 1 265 . 1 1 47 47 CYS CB C 13 30.285 0.2 . 1 . . . . 47 CYS CB . 17308 1 266 . 1 1 47 47 CYS N N 15 121.64 0.2 . 1 . . . . 47 CYS N . 17308 1 267 . 1 1 48 48 ALA H H 1 8.57 0.02 . 1 . . . . 48 ALA HN . 17308 1 268 . 1 1 48 48 ALA HA H 1 4.808 0.02 . 1 . . . . 48 ALA HA . 17308 1 269 . 1 1 48 48 ALA C C 13 175.334 0.2 . 1 . . . . 48 ALA C . 17308 1 270 . 1 1 48 48 ALA CA C 13 49.519 0.2 . 1 . . . . 48 ALA CA . 17308 1 271 . 1 1 48 48 ALA N N 15 125.313 0.2 . 1 . . . . 48 ALA N . 17308 1 272 . 1 1 49 49 PRO C C 13 177.063 0.2 . 1 . . . . 49 PRO C . 17308 1 273 . 1 1 49 49 PRO CA C 13 63.33 0.2 . 1 . . . . 49 PRO CA . 17308 1 274 . 1 1 49 49 PRO CB C 13 31.945 0.2 . 1 . . . . 49 PRO CB . 17308 1 275 . 1 1 50 50 SER H H 1 7.962 0.02 . 1 . . . . 50 SER HN . 17308 1 276 . 1 1 50 50 SER C C 13 172.444 0.2 . 1 . . . . 50 SER C . 17308 1 277 . 1 1 50 50 SER CA C 13 58.53 0.2 . 1 . . . . 50 SER CA . 17308 1 278 . 1 1 50 50 SER CB C 13 64.85 0.2 . 1 . . . . 50 SER CB . 17308 1 279 . 1 1 50 50 SER N N 15 119.868 0.2 . 1 . . . . 50 SER N . 17308 1 280 . 1 1 51 51 GLU H H 1 8.21 0.02 . 1 . . . . 51 GLU HN . 17308 1 281 . 1 1 51 51 GLU HA H 1 4.729 0.02 . 1 . . . . 51 GLU HA . 17308 1 282 . 1 1 51 51 GLU C C 13 174.953 0.2 . 1 . . . . 51 GLU C . 17308 1 283 . 1 1 51 51 GLU CA C 13 53.429 0.2 . 1 . . . . 51 GLU CA . 17308 1 284 . 1 1 51 51 GLU CB C 13 28.999 0.2 . 1 . . . . 51 GLU CB . 17308 1 285 . 1 1 51 51 GLU N N 15 125.039 0.2 . 1 . . . . 51 GLU N . 17308 1 286 . 1 1 52 52 ARG H H 1 7.823 0.02 . 1 . . . . 52 ARG HN . 17308 1 287 . 1 1 52 52 ARG HA H 1 4.345 0.02 . 1 . . . . 52 ARG HA . 17308 1 288 . 1 1 52 52 ARG C C 13 177.97 0.2 . 1 . . . . 52 ARG C . 17308 1 289 . 1 1 52 52 ARG CA C 13 59.493 0.2 . 1 . . . . 52 ARG CA . 17308 1 290 . 1 1 52 52 ARG CB C 13 30.179 0.2 . 1 . . . . 52 ARG CB . 17308 1 291 . 1 1 52 52 ARG N N 15 120.027 0.2 . 1 . . . . 52 ARG N . 17308 1 292 . 1 1 53 53 LEU H H 1 9.224 0.02 . 1 . . . . 53 LEU HN . 17308 1 293 . 1 1 53 53 LEU C C 13 176.825 0.2 . 1 . . . . 53 LEU C . 17308 1 294 . 1 1 53 53 LEU CA C 13 58.017 0.2 . 1 . . . . 53 LEU CA . 17308 1 295 . 1 1 53 53 LEU CB C 13 39.665 0.2 . 1 . . . . 53 LEU CB . 17308 1 296 . 1 1 53 53 LEU N N 15 116.972 0.2 . 1 . . . . 53 LEU N . 17308 1 297 . 1 1 54 54 LEU H H 1 7.248 0.02 . 1 . . . . 54 LEU HN . 17308 1 298 . 1 1 54 54 LEU HA H 1 3.878 0.02 . 1 . . . . 54 LEU HA . 17308 1 299 . 1 1 54 54 LEU C C 13 177.173 0.2 . 1 . . . . 54 LEU C . 17308 1 300 . 1 1 54 54 LEU CA C 13 58.726 0.2 . 1 . . . . 54 LEU CA . 17308 1 301 . 1 1 54 54 LEU CB C 13 41.359 0.2 . 1 . . . . 54 LEU CB . 17308 1 302 . 1 1 54 54 LEU N N 15 119.239 0.2 . 1 . . . . 54 LEU N . 17308 1 303 . 1 1 55 55 HIS H H 1 7.01 0.02 . 1 . . . . 55 HIS HN . 17308 1 304 . 1 1 55 55 HIS HA H 1 4.233 0.02 . 1 . . . . 55 HIS HA . 17308 1 305 . 1 1 55 55 HIS C C 13 179.732 0.2 . 1 . . . . 55 HIS C . 17308 1 306 . 1 1 55 55 HIS CA C 13 59.736 0.2 . 1 . . . . 55 HIS CA . 17308 1 307 . 1 1 55 55 HIS CB C 13 30.765 0.2 . 1 . . . . 55 HIS CB . 17308 1 308 . 1 1 55 55 HIS N N 15 116.788 0.2 . 1 . . . . 55 HIS N . 17308 1 309 . 1 1 56 56 VAL H H 1 9.041 0.02 . 1 . . . . 56 VAL HN . 17308 1 310 . 1 1 56 56 VAL HA H 1 3.599 0.02 . 1 . . . . 56 VAL HA . 17308 1 311 . 1 1 56 56 VAL C C 13 177.536 0.2 . 1 . . . . 56 VAL C . 17308 1 312 . 1 1 56 56 VAL CA C 13 66.384 0.2 . 1 . . . . 56 VAL CA . 17308 1 313 . 1 1 56 56 VAL CB C 13 31.745 0.2 . 1 . . . . 56 VAL CB . 17308 1 314 . 1 1 56 56 VAL N N 15 122.442 0.2 . 1 . . . . 56 VAL N . 17308 1 315 . 1 1 57 57 MET H H 1 9.022 0.02 . 1 . . . . 57 MET HN . 17308 1 316 . 1 1 57 57 MET HA H 1 3.648 0.02 . 1 . . . . 57 MET HA . 17308 1 317 . 1 1 57 57 MET C C 13 177.86 0.2 . 1 . . . . 57 MET C . 17308 1 318 . 1 1 57 57 MET CA C 13 59.178 0.2 . 1 . . . . 57 MET CA . 17308 1 319 . 1 1 57 57 MET CB C 13 32.273 0.2 . 1 . . . . 57 MET CB . 17308 1 320 . 1 1 57 57 MET N N 15 121.796 0.2 . 1 . . . . 57 MET N . 17308 1 321 . 1 1 58 58 ILE H H 1 8.138 0.02 . 1 . . . . 58 ILE HN . 17308 1 322 . 1 1 58 58 ILE C C 13 178.012 0.2 . 1 . . . . 58 ILE C . 17308 1 323 . 1 1 58 58 ILE CA C 13 66.236 0.2 . 1 . . . . 58 ILE CA . 17308 1 324 . 1 1 58 58 ILE CB C 13 38.79 0.2 . 1 . . . . 58 ILE CB . 17308 1 325 . 1 1 58 58 ILE N N 15 119.906 0.2 . 1 . . . . 58 ILE N . 17308 1 326 . 1 1 59 59 ALA H H 1 7.625 0.02 . 1 . . . . 59 ALA HN . 17308 1 327 . 1 1 59 59 ALA HA H 1 4.29 0.02 . 1 . . . . 59 ALA HA . 17308 1 328 . 1 1 59 59 ALA C C 13 180.939 0.2 . 1 . . . . 59 ALA C . 17308 1 329 . 1 1 59 59 ALA CA C 13 54.81 0.2 . 1 . . . . 59 ALA CA . 17308 1 330 . 1 1 59 59 ALA CB C 13 18.416 0.2 . 1 . . . . 59 ALA CB . 17308 1 331 . 1 1 59 59 ALA N N 15 120.16 0.2 . 1 . . . . 59 ALA N . 17308 1 332 . 1 1 60 60 GLY H H 1 9.04 0.02 . 1 . . . . 60 GLY HN . 17308 1 333 . 1 1 60 60 GLY C C 13 175.454 0.2 . 1 . . . . 60 GLY C . 17308 1 334 . 1 1 60 60 GLY CA C 13 47.606 0.2 . 1 . . . . 60 GLY CA . 17308 1 335 . 1 1 60 60 GLY N N 15 108.279 0.2 . 1 . . . . 60 GLY N . 17308 1 336 . 1 1 61 61 MET H H 1 8.808 0.02 . 1 . . . . 61 MET HN . 17308 1 337 . 1 1 61 61 MET HA H 1 4.109 0.02 . 1 . . . . 61 MET HA . 17308 1 338 . 1 1 61 61 MET C C 13 178.864 0.2 . 1 . . . . 61 MET C . 17308 1 339 . 1 1 61 61 MET CA C 13 58.9 0.2 . 1 . . . . 61 MET CA . 17308 1 340 . 1 1 61 61 MET CB C 13 32.381 0.2 . 1 . . . . 61 MET CB . 17308 1 341 . 1 1 61 61 MET N N 15 120.733 0.2 . 1 . . . . 61 MET N . 17308 1 342 . 1 1 62 62 GLN H H 1 7.774 0.02 . 1 . . . . 62 GLN HN . 17308 1 343 . 1 1 62 62 GLN HA H 1 4.173 0.02 . 1 . . . . 62 GLN HA . 17308 1 344 . 1 1 62 62 GLN C C 13 178.473 0.2 . 1 . . . . 62 GLN C . 17308 1 345 . 1 1 62 62 GLN CA C 13 58.847 0.2 . 1 . . . . 62 GLN CA . 17308 1 346 . 1 1 62 62 GLN CB C 13 29.173 0.2 . 1 . . . . 62 GLN CB . 17308 1 347 . 1 1 62 62 GLN N N 15 117.842 0.2 . 1 . . . . 62 GLN N . 17308 1 348 . 1 1 63 63 THR H H 1 8.009 0.02 . 1 . . . . 63 THR HN . 17308 1 349 . 1 1 63 63 THR HA H 1 4.075 0.02 . 1 . . . . 63 THR HA . 17308 1 350 . 1 1 63 63 THR C C 13 175.903 0.2 . 1 . . . . 63 THR C . 17308 1 351 . 1 1 63 63 THR CA C 13 65.629 0.2 . 1 . . . . 63 THR CA . 17308 1 352 . 1 1 63 63 THR CB C 13 69.246 0.2 . 1 . . . . 63 THR CB . 17308 1 353 . 1 1 63 63 THR N N 15 115.999 0.2 . 1 . . . . 63 THR N . 17308 1 354 . 1 1 64 64 LEU H H 1 8.102 0.02 . 1 . . . . 64 LEU HN . 17308 1 355 . 1 1 64 64 LEU HA H 1 4.285 0.02 . 1 . . . . 64 LEU HA . 17308 1 356 . 1 1 64 64 LEU C C 13 177.68 0.2 . 1 . . . . 64 LEU C . 17308 1 357 . 1 1 64 64 LEU CA C 13 56.115 0.2 . 1 . . . . 64 LEU CA . 17308 1 358 . 1 1 64 64 LEU CB C 13 41.889 0.2 . 1 . . . . 64 LEU CB . 17308 1 359 . 1 1 64 64 LEU N N 15 121.051 0.2 . 1 . . . . 64 LEU N . 17308 1 360 . 1 1 65 65 SER H H 1 7.82 0.02 . 1 . . . . 65 SER HN . 17308 1 361 . 1 1 65 65 SER HA H 1 4.369 0.02 . 1 . . . . 65 SER HA . 17308 1 362 . 1 1 65 65 SER C C 13 174.795 0.2 . 1 . . . . 65 SER C . 17308 1 363 . 1 1 65 65 SER CA C 13 59.38 0.2 . 1 . . . . 65 SER CA . 17308 1 364 . 1 1 65 65 SER CB C 13 63.372 0.2 . 1 . . . . 65 SER CB . 17308 1 365 . 1 1 65 65 SER N N 15 114.954 0.2 . 1 . . . . 65 SER N . 17308 1 366 . 1 1 66 66 LEU H H 1 7.907 0.02 . 1 . . . . 66 LEU HN . 17308 1 367 . 1 1 66 66 LEU HA H 1 4.382 0.02 . 1 . . . . 66 LEU HA . 17308 1 368 . 1 1 66 66 LEU C C 13 177.942 0.2 . 1 . . . . 66 LEU C . 17308 1 369 . 1 1 66 66 LEU CA C 13 55.559 0.2 . 1 . . . . 66 LEU CA . 17308 1 370 . 1 1 66 66 LEU CB C 13 42.631 0.2 . 1 . . . . 66 LEU CB . 17308 1 371 . 1 1 66 66 LEU N N 15 122.512 0.2 . 1 . . . . 66 LEU N . 17308 1 372 . 1 1 67 67 GLY H H 1 8.259 0.02 . 1 . . . . 67 GLY HN . 17308 1 373 . 1 1 67 67 GLY C C 13 173.297 0.2 . 1 . . . . 67 GLY C . 17308 1 374 . 1 1 67 67 GLY CA C 13 45.36 0.2 . 1 . . . . 67 GLY CA . 17308 1 375 . 1 1 67 67 GLY N N 15 109.071 0.2 . 1 . . . . 67 GLY N . 17308 1 376 . 1 1 68 68 SER H H 1 7.831 0.02 . 1 . . . . 68 SER HN . 17308 1 377 . 1 1 68 68 SER HA H 1 4.278 0.02 . 1 . . . . 68 SER HA . 17308 1 378 . 1 1 68 68 SER C C 13 178.656 0.2 . 1 . . . . 68 SER C . 17308 1 379 . 1 1 68 68 SER CA C 13 59.965 0.2 . 1 . . . . 68 SER CA . 17308 1 380 . 1 1 68 68 SER N N 15 120.91 0.2 . 1 . . . . 68 SER N . 17308 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 17308 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 2 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_NOE_list.Spectrometer_frequency_1H 700 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _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 8 '2D 1H-15N HSQC hetnoe' . . . 17308 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 3 $SPARKY . . 17308 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 ASP N N 15 . 1 1 3 3 ASP H H 1 0.39 0.03 . . 1 3 ASP N 1 3 ASP HN 17308 1 2 . 1 1 4 4 GLU N N 15 . 1 1 4 4 GLU H H 1 0.44 0.05 . . 1 4 GLU N 1 4 GLU HN 17308 1 3 . 1 1 5 5 ILE N N 15 . 1 1 5 5 ILE H H 1 0.59 0.13 . . 1 5 ILE N 1 5 ILE HN 17308 1 4 . 1 1 6 6 LEU N N 15 . 1 1 6 6 LEU H H 1 0.51 0.06 . . 1 6 LEU N 1 6 LEU HN 17308 1 5 . 1 1 7 7 ASP N N 15 . 1 1 7 7 ASP H H 1 0.39 0.01 . . 1 7 ASP N 1 7 ASP HN 17308 1 6 . 1 1 9 9 SER N N 15 . 1 1 9 9 SER H H 1 0.75 0.05 . . 1 9 SER N 1 9 SER HN 17308 1 7 . 1 1 10 10 ASN N N 15 . 1 1 10 10 ASN H H 1 0.74 0.11 . . 1 10 ASN N 1 10 ASN HN 17308 1 8 . 1 1 11 11 LEU N N 15 . 1 1 11 11 LEU H H 1 0.72 0.01 . . 1 11 LEU N 1 11 LEU HN 17308 1 9 . 1 1 12 12 VAL N N 15 . 1 1 12 12 VAL H H 1 0.77 0.03 . . 1 12 VAL N 1 12 VAL HN 17308 1 10 . 1 1 13 13 LYS N N 15 . 1 1 13 13 LYS H H 1 0.82 0.04 . . 1 13 LYS N 1 13 LYS HN 17308 1 11 . 1 1 14 14 ASN N N 15 . 1 1 14 14 ASN H H 1 0.78 0.05 . . 1 14 ASN N 1 14 ASN HN 17308 1 12 . 1 1 15 15 ARG N N 15 . 1 1 15 15 ARG H H 1 0.82 0.03 . . 1 15 ARG N 1 15 ARG HN 17308 1 13 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 0.76 0.06 . . 1 16 GLU N 1 16 GLU HN 17308 1 14 . 1 1 17 17 ILE N N 15 . 1 1 17 17 ILE H H 1 0.84 0.01 . . 1 17 ILE N 1 17 ILE HN 17308 1 15 . 1 1 18 18 LEU N N 15 . 1 1 18 18 LEU H H 1 0.75 0.01 . . 1 18 LEU N 1 18 LEU HN 17308 1 16 . 1 1 19 19 TYR N N 15 . 1 1 19 19 TYR H H 1 0.94 0.06 . . 1 19 TYR N 1 19 TYR HN 17308 1 17 . 1 1 20 20 ARG N N 15 . 1 1 20 20 ARG H H 1 0.89 0.10 . . 1 20 ARG N 1 20 ARG HN 17308 1 18 . 1 1 22 22 MET N N 15 . 1 1 22 22 MET H H 1 0.87 0.07 . . 1 22 MET N 1 22 MET HN 17308 1 19 . 1 1 23 23 ILE N N 15 . 1 1 23 23 ILE H H 1 0.84 0.07 . . 1 23 ILE N 1 23 ILE HN 17308 1 20 . 1 1 24 24 SER N N 15 . 1 1 24 24 SER H H 1 0.91 0.10 . . 1 24 SER N 1 24 SER HN 17308 1 21 . 1 1 25 25 GLN N N 15 . 1 1 25 25 GLN H H 1 0.77 0.06 . . 1 25 GLN N 1 25 GLN HN 17308 1 22 . 1 1 27 27 MET N N 15 . 1 1 27 27 MET H H 1 0.78 0.04 . . 1 27 MET N 1 27 MET HN 17308 1 23 . 1 1 28 28 TYR N N 15 . 1 1 28 28 TYR H H 1 0.89 0.03 . . 1 28 TYR N 1 28 TYR HN 17308 1 24 . 1 1 29 29 ASP N N 15 . 1 1 29 29 ASP H H 1 0.85 0.04 . . 1 29 ASP N 1 29 ASP HN 17308 1 25 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.87 0.02 . . 1 30 GLY N 1 30 GLY HN 17308 1 26 . 1 1 31 31 LEU N N 15 . 1 1 31 31 LEU H H 1 0.80 0.08 . . 1 31 LEU N 1 31 LEU HN 17308 1 27 . 1 1 32 32 GLU N N 15 . 1 1 32 32 GLU H H 1 0.72 0.01 . . 1 32 GLU N 1 32 GLU HN 17308 1 28 . 1 1 33 33 LYS N N 15 . 1 1 33 33 LYS H H 1 0.78 0.08 . . 1 33 LYS N 1 33 LYS HN 17308 1 29 . 1 1 34 34 PHE N N 15 . 1 1 34 34 PHE H H 1 0.84 0.05 . . 1 34 PHE N 1 34 PHE HN 17308 1 30 . 1 1 35 35 ALA N N 15 . 1 1 35 35 ALA H H 1 0.82 0.02 . . 1 35 ALA N 1 35 ALA HN 17308 1 31 . 1 1 36 36 MET N N 15 . 1 1 36 36 MET H H 1 0.87 0.15 . . 1 36 MET N 1 36 MET HN 17308 1 32 . 1 1 38 38 LEU N N 15 . 1 1 38 38 LEU H H 1 0.72 0.09 . . 1 38 LEU N 1 38 LEU HN 17308 1 33 . 1 1 39 39 SER N N 15 . 1 1 39 39 SER H H 1 0.86 0.03 . . 1 39 SER N 1 39 SER HN 17308 1 34 . 1 1 40 40 MET N N 15 . 1 1 40 40 MET H H 1 0.85 0.01 . . 1 40 MET N 1 40 MET HN 17308 1 35 . 1 1 42 42 VAL N N 15 . 1 1 42 42 VAL H H 1 0.80 0.08 . . 1 42 VAL N 1 42 VAL HN 17308 1 36 . 1 1 43 43 LYS N N 15 . 1 1 43 43 LYS H H 1 0.76 0.17 . . 1 43 LYS N 1 43 LYS HN 17308 1 37 . 1 1 45 45 ASP N N 15 . 1 1 45 45 ASP H H 1 0.61 0.03 . . 1 45 ASP N 1 45 ASP HN 17308 1 38 . 1 1 46 46 GLN N N 15 . 1 1 46 46 GLN H H 1 0.70 0.11 . . 1 46 GLN N 1 46 GLN HN 17308 1 39 . 1 1 47 47 CYS N N 15 . 1 1 47 47 CYS H H 1 0.56 0.03 . . 1 47 CYS N 1 47 CYS HN 17308 1 40 . 1 1 48 48 ALA N N 15 . 1 1 48 48 ALA H H 1 0.72 0.06 . . 1 48 ALA N 1 48 ALA HN 17308 1 41 . 1 1 51 51 GLU N N 15 . 1 1 51 51 GLU H H 1 0.84 0.04 . . 1 51 GLU N 1 51 GLU HN 17308 1 42 . 1 1 52 52 ARG N N 15 . 1 1 52 52 ARG H H 1 0.92 0.08 . . 1 52 ARG N 1 52 ARG HN 17308 1 43 . 1 1 53 53 LEU N N 15 . 1 1 53 53 LEU H H 1 0.87 0.02 . . 1 53 LEU N 1 53 LEU HN 17308 1 44 . 1 1 54 54 LEU N N 15 . 1 1 54 54 LEU H H 1 0.83 0.08 . . 1 54 LEU N 1 54 LEU HN 17308 1 45 . 1 1 55 55 HIS N N 15 . 1 1 55 55 HIS H H 1 0.97 0.18 . . 1 55 HIS N 1 55 HIS HN 17308 1 46 . 1 1 56 56 VAL N N 15 . 1 1 56 56 VAL H H 1 0.88 0.13 . . 1 56 VAL N 1 56 VAL HN 17308 1 47 . 1 1 57 57 MET N N 15 . 1 1 57 57 MET H H 1 0.85 0.02 . . 1 57 MET N 1 57 MET HN 17308 1 48 . 1 1 58 58 ILE N N 15 . 1 1 58 58 ILE H H 1 0.82 0.04 . . 1 58 ILE N 1 58 ILE HN 17308 1 49 . 1 1 59 59 ALA N N 15 . 1 1 59 59 ALA H H 1 0.83 0.02 . . 1 59 ALA N 1 59 ALA HN 17308 1 50 . 1 1 60 60 GLY N N 15 . 1 1 60 60 GLY H H 1 0.83 0.03 . . 1 60 GLY N 1 60 GLY HN 17308 1 51 . 1 1 61 61 MET N N 15 . 1 1 61 61 MET H H 1 0.83 0.02 . . 1 61 MET N 1 61 MET HN 17308 1 52 . 1 1 62 62 GLN N N 15 . 1 1 62 62 GLN H H 1 0.74 0.01 . . 1 62 GLN N 1 62 GLN HN 17308 1 53 . 1 1 63 63 THR N N 15 . 1 1 63 63 THR H H 1 0.74 0.01 . . 1 63 THR N 1 63 THR HN 17308 1 54 . 1 1 64 64 LEU N N 15 . 1 1 64 64 LEU H H 1 0.76 0.04 . . 1 64 LEU N 1 64 LEU HN 17308 1 55 . 1 1 65 65 SER N N 15 . 1 1 65 65 SER H H 1 0.55 0.04 . . 1 65 SER N 1 65 SER HN 17308 1 56 . 1 1 66 66 LEU N N 15 . 1 1 66 66 LEU H H 1 0.45 0.02 . . 1 66 LEU N 1 66 LEU HN 17308 1 57 . 1 1 67 67 GLY N N 15 . 1 1 67 67 GLY H H 1 0.21 0.07 . . 1 67 GLY N 1 67 GLY HN 17308 1 58 . 1 1 68 68 SER N N 15 . 1 1 68 68 SER H H 1 -0.25 0.05 . . 1 68 SER N 1 68 SER HN 17308 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 17308 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 700 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units ms _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 9 '2D 1H-15N HSQC T1' . . . 17308 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 4 $NMRView . . 17308 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 ASP N N 15 554 52 . . 3 ASP N 17308 1 2 . 1 1 5 5 ILE N N 15 741 11 . . 5 ILE N 17308 1 3 . 1 1 6 6 LEU N N 15 610 7 . . 6 LEU N 17308 1 4 . 1 1 9 9 SER N N 15 705 47 . . 9 SER N 17308 1 5 . 1 1 10 10 ASN N N 15 683 76 . . 10 ASN N 17308 1 6 . 1 1 11 11 LEU N N 15 728 40 . . 11 LEU N 17308 1 7 . 1 1 12 12 VAL N N 15 906 137 . . 12 VAL N 17308 1 8 . 1 1 13 13 LYS N N 15 915 19 . . 13 LYS N 17308 1 9 . 1 1 14 14 ASN N N 15 737 86 . . 14 ASN N 17308 1 10 . 1 1 15 15 ARG N N 15 799 29 . . 15 ARG N 17308 1 11 . 1 1 16 16 GLU N N 15 902 69 . . 16 GLU N 17308 1 12 . 1 1 17 17 ILE N N 15 863 42 . . 17 ILE N 17308 1 13 . 1 1 18 18 LEU N N 15 772 109 . . 18 LEU N 17308 1 14 . 1 1 19 19 TYR N N 15 896 174 . . 19 TYR N 17308 1 15 . 1 1 20 20 ARG N N 15 918 23 . . 20 ARG N 17308 1 16 . 1 1 21 21 LEU N N 15 877 81 . . 21 LEU N 17308 1 17 . 1 1 22 22 MET N N 15 840 86 . . 22 MET N 17308 1 18 . 1 1 23 23 ILE N N 15 814 63 . . 23 ILE N 17308 1 19 . 1 1 24 24 SER N N 15 819 99 . . 24 SER N 17308 1 20 . 1 1 25 25 GLN N N 15 814 68 . . 25 GLN N 17308 1 21 . 1 1 26 26 LEU N N 15 869 56 . . 26 LEU N 17308 1 22 . 1 1 27 27 MET N N 15 949 64 . . 27 MET N 17308 1 23 . 1 1 28 28 TYR N N 15 887 98 . . 28 TYR N 17308 1 24 . 1 1 29 29 ASP N N 15 885 55 . . 29 ASP N 17308 1 25 . 1 1 30 30 GLY N N 15 846 133 . . 30 GLY N 17308 1 26 . 1 1 31 31 LEU N N 15 891 38 . . 31 LEU N 17308 1 27 . 1 1 33 33 LYS N N 15 726 154 . . 33 LYS N 17308 1 28 . 1 1 34 34 PHE N N 15 882 176 . . 34 PHE N 17308 1 29 . 1 1 35 35 ALA N N 15 870 82 . . 35 ALA N 17308 1 30 . 1 1 36 36 MET N N 15 880 16 . . 36 MET N 17308 1 31 . 1 1 38 38 LEU N N 15 833 52 . . 38 LEU N 17308 1 32 . 1 1 39 39 SER N N 15 867 11 . . 39 SER N 17308 1 33 . 1 1 40 40 MET N N 15 865 21 . . 40 MET N 17308 1 34 . 1 1 42 42 VAL N N 15 814 95 . . 42 VAL N 17308 1 35 . 1 1 43 43 LYS N N 15 890 63 . . 43 LYS N 17308 1 36 . 1 1 45 45 ASP N N 15 739 52 . . 45 ASP N 17308 1 37 . 1 1 46 46 GLN N N 15 609 24 . . 46 GLN N 17308 1 38 . 1 1 47 47 CYS N N 15 758 51 . . 47 CYS N 17308 1 39 . 1 1 48 48 ALA N N 15 681 17 . . 48 ALA N 17308 1 40 . 1 1 51 51 GLU N N 15 864 72 . . 51 GLU N 17308 1 41 . 1 1 52 52 ARG N N 15 848 63 . . 52 ARG N 17308 1 42 . 1 1 53 53 LEU N N 15 823 119 . . 53 LEU N 17308 1 43 . 1 1 54 54 LEU N N 15 934 145 . . 54 LEU N 17308 1 44 . 1 1 55 55 HIS N N 15 833 103 . . 55 HIS N 17308 1 45 . 1 1 56 56 VAL N N 15 819 67 . . 56 VAL N 17308 1 46 . 1 1 57 57 MET N N 15 845 54 . . 57 MET N 17308 1 47 . 1 1 59 59 ALA N N 15 899 26 . . 59 ALA N 17308 1 48 . 1 1 60 60 GLY N N 15 839 40 . . 60 GLY N 17308 1 49 . 1 1 61 61 MET N N 15 824 51 . . 61 MET N 17308 1 50 . 1 1 62 62 GLN N N 15 774 23 . . 62 GLN N 17308 1 51 . 1 1 63 63 THR N N 15 832 79 . . 63 THR N 17308 1 52 . 1 1 64 64 LEU N N 15 796 55 . . 64 LEU N 17308 1 53 . 1 1 65 65 SER N N 15 690 17 . . 65 SER N 17308 1 54 . 1 1 66 66 LEU N N 15 655 11 . . 66 LEU N 17308 1 55 . 1 1 67 67 GLY N N 15 681 30 . . 67 GLY N 17308 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 17308 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_2 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 700 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units ms _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 10 '2D 1H-15N HSQC T2' . . . 17308 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 4 $NMRView . . 17308 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 ASP N N 15 125.7 1.6 . . . . 3 ASP N 17308 1 2 . 1 1 5 5 ILE N N 15 105.5 3.6 . . . . 5 ILE N 17308 1 3 . 1 1 6 6 LEU N N 15 93.9 2.8 . . . . 6 LEU N 17308 1 4 . 1 1 9 9 SER N N 15 83.9 2.3 . . . . 9 SER N 17308 1 5 . 1 1 10 10 ASN N N 15 70.7 1.8 . . . . 10 ASN N 17308 1 6 . 1 1 11 11 LEU N N 15 78.0 5.2 . . . . 11 LEU N 17308 1 7 . 1 1 12 12 VAL N N 15 71.2 1.8 . . . . 12 VAL N 17308 1 8 . 1 1 13 13 LYS N N 15 66.1 0.8 . . . . 13 LYS N 17308 1 9 . 1 1 14 14 ASN N N 15 67.5 1.9 . . . . 14 ASN N 17308 1 10 . 1 1 15 15 ARG N N 15 71.4 1.6 . . . . 15 ARG N 17308 1 11 . 1 1 16 16 GLU N N 15 65.0 0.9 . . . . 16 GLU N 17308 1 12 . 1 1 17 17 ILE N N 15 65.6 2.2 . . . . 17 ILE N 17308 1 13 . 1 1 19 19 TYR N N 15 67.8 1.0 . . . . 19 TYR N 17308 1 14 . 1 1 20 20 ARG N N 15 65.1 2.7 . . . . 20 ARG N 17308 1 15 . 1 1 22 22 MET N N 15 68.5 0.9 . . . . 22 MET N 17308 1 16 . 1 1 23 23 ILE N N 15 64.7 1.9 . . . . 23 ILE N 17308 1 17 . 1 1 24 24 SER N N 15 74.2 3.7 . . . . 24 SER N 17308 1 18 . 1 1 25 25 GLN N N 15 66.5 2.8 . . . . 25 GLN N 17308 1 19 . 1 1 27 27 MET N N 15 75.1 2.2 . . . . 27 MET N 17308 1 20 . 1 1 28 28 TYR N N 15 70.3 1.7 . . . . 28 TYR N 17308 1 21 . 1 1 29 29 ASP N N 15 72.6 1.7 . . . . 29 ASP N 17308 1 22 . 1 1 30 30 GLY N N 15 69.5 1.1 . . . . 30 GLY N 17308 1 23 . 1 1 31 31 LEU N N 15 72.3 1.3 . . . . 31 LEU N 17308 1 24 . 1 1 33 33 LYS N N 15 66.3 11.4 . . . . 33 LYS N 17308 1 25 . 1 1 34 34 PHE N N 15 64.0 4.9 . . . . 34 PHE N 17308 1 26 . 1 1 35 35 ALA N N 15 67.3 1.0 . . . . 35 ALA N 17308 1 27 . 1 1 36 36 MET N N 15 73.2 1.0 . . . . 36 MET N 17308 1 28 . 1 1 38 38 LEU N N 15 79.8 0.5 . . . . 38 LEU N 17308 1 29 . 1 1 39 39 SER N N 15 79.3 2.8 . . . . 39 SER N 17308 1 30 . 1 1 40 40 MET N N 15 69.6 3.0 . . . . 40 MET N 17308 1 31 . 1 1 42 42 VAL N N 15 77.8 3.4 . . . . 42 VAL N 17308 1 32 . 1 1 43 43 LYS N N 15 66.9 2.5 . . . . 43 LYS N 17308 1 33 . 1 1 45 45 ASP N N 15 89.1 1.5 . . . . 45 ASP N 17308 1 34 . 1 1 46 46 GLN N N 15 107.3 2.3 . . . . 46 GLN N 17308 1 35 . 1 1 47 47 CYS N N 15 103.9 3.8 . . . . 47 CYS N 17308 1 36 . 1 1 48 48 ALA N N 15 93.1 4.0 . . . . 48 ALA N 17308 1 37 . 1 1 51 51 GLU N N 15 77.2 3.6 . . . . 51 GLU N 17308 1 38 . 1 1 52 52 ARG N N 15 59.1 1.4 . . . . 52 ARG N 17308 1 39 . 1 1 53 53 LEU N N 15 67.8 4.3 . . . . 53 LEU N 17308 1 40 . 1 1 54 54 LEU N N 15 66.9 0.2 . . . . 54 LEU N 17308 1 41 . 1 1 55 55 HIS N N 15 70.8 2.4 . . . . 55 HIS N 17308 1 42 . 1 1 56 56 VAL N N 15 65.8 1.8 . . . . 56 VAL N 17308 1 43 . 1 1 57 57 MET N N 15 66.3 1.9 . . . . 57 MET N 17308 1 44 . 1 1 59 59 ALA N N 15 64.2 2.1 . . . . 59 ALA N 17308 1 45 . 1 1 60 60 GLY N N 15 67.5 1.8 . . . . 60 GLY N 17308 1 46 . 1 1 61 61 MET N N 15 66.7 0.5 . . . . 61 MET N 17308 1 47 . 1 1 62 62 GLN N N 15 73.4 1.0 . . . . 62 GLN N 17308 1 48 . 1 1 63 63 THR N N 15 79.8 2.0 . . . . 63 THR N 17308 1 49 . 1 1 64 64 LEU N N 15 71.7 2.2 . . . . 64 LEU N 17308 1 50 . 1 1 65 65 SER N N 15 98.3 0.4 . . . . 65 SER N 17308 1 51 . 1 1 66 66 LEU N N 15 108.0 1.7 . . . . 66 LEU N 17308 1 52 . 1 1 67 67 GLY N N 15 170.8 2.6 . . . . 67 GLY N 17308 1 stop_ save_