data_16845 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16845 _Entry.Title ; Cementoin backbone chemical assignment and spin relaxation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-07 _Entry.Accession_date 2010-04-07 _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 . _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 Audrey Bellemare . . . 16845 2 Sebastien Morin . . . 16845 3 Stephane Gagne . . . 16845 4 Yves Bourbonnais . . . 16845 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16845 heteronucl_NOEs 1 16845 heteronucl_T1_relaxation 1 16845 heteronucl_T2_relaxation 1 16845 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 16845 '15N chemical shifts' 33 16845 '1H chemical shifts' 33 16845 'heteronuclear NOE values' 34 16845 'T1 relaxation values' 34 16845 'T2 relaxation values' 34 16845 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 . . 2010-10-12 2010-04-07 update BMRB 'update entry citation' 16845 1 . . 2010-09-14 2010-04-07 original author 'original release' 16845 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16845 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20932308 _Citation.Full_citation . _Citation.Title 'Structural and antimicrobial properties of human pre-elafin/trappin-2 and derived peptides against Pseudomonas aeruginosa.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'BMC Microbiol.' _Citation.Journal_name_full 'BMC microbiology' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _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 253 _Citation.Page_last 253 _Citation.Year 2010 _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 Audrey Bellemare . . . 16845 1 2 Nathalie Vernoux . . . 16845 1 3 Sebastien Morin . . . 16845 1 4 Stephane Gagne . M. . 16845 1 5 Yves Bourbonnais . . . 16845 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 16845 1 'Human pre-elafin' 16845 1 'Pseudomonas aeruginosa' 16845 1 trifluoroethanol 16845 1 'Virulence factors' 16845 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16845 _Assembly.ID 1 _Assembly.Name cementoin _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 cementoin 1 $cementoin A . yes native no no . . 'Only component of the assembly.' 16845 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cementoin _Entity.Sf_category entity _Entity.Sf_framecode cementoin _Entity.Entry_ID 16845 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cementoin _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 ; AVTGVPVKGQDTVKGRVPFN GQDPVKGQVSVKGQDKVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Cementoin (derived from pre-elafin)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3948.5 _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 DBJ BAA02441 . "preproelafin [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 2 no DBJ BAJ20362 . "peptidase inhibitor 3, skin-derived [synthetic construct]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 3 no EMBL CAA11183 . "sTrappin-2 [Macaca mulatta]" . . . . . 100.00 89 97.37 100.00 9.35e-15 . . . . 16845 1 4 no EMBL CAA79223 . "skin-derived antileukoproteinase [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 5 no EMBL CAG47030 . "PI3 [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 6 no GB AAA36483 . "elafin precursor [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 7 no GB AAB26371 . "pre-elafin [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 8 no GB AAH10952 . "Peptidase inhibitor 3, skin-derived [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 9 no GB AAX36425 . "protease inhibitor 3 [synthetic construct]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 10 no GB AAX36873 . "protease inhibitor 3 [synthetic construct]" . . . . . 100.00 118 100.00 100.00 2.93e-15 . . . . 16845 1 11 no REF NP_001103981 . "elafin precursor [Macaca mulatta]" . . . . . 100.00 117 97.37 100.00 6.42e-15 . . . . 16845 1 12 no REF NP_001129323 . "elafin precursor [Pan troglodytes]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 13 no REF NP_001162039 . "elafin precursor [Pongo abelii]" . . . . . 100.00 117 97.37 100.00 8.82e-15 . . . . 16845 1 14 no REF NP_002629 . "elafin preproprotein [Homo sapiens]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 15 no REF XP_003825998 . "PREDICTED: elafin [Pan paniscus]" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 16 no SP P19957 . "RecName: Full=Elafin; AltName: Full=Elastase-specific inhibitor; Short=ESI; AltName: Full=Peptidase inhibitor 3; Short=PI-3; Al" . . . . . 100.00 117 100.00 100.00 2.37e-15 . . . . 16845 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Antimicrobial against Pseudomonas aeruginosa' 16845 1 'Interraction with charged membrane' 16845 1 'Transglutaminase substrate' 16845 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 . ALA . 16845 1 2 . VAL . 16845 1 3 . THR . 16845 1 4 . GLY . 16845 1 5 . VAL . 16845 1 6 . PRO . 16845 1 7 . VAL . 16845 1 8 . LYS . 16845 1 9 . GLY . 16845 1 10 . GLN . 16845 1 11 . ASP . 16845 1 12 . THR . 16845 1 13 . VAL . 16845 1 14 . LYS . 16845 1 15 . GLY . 16845 1 16 . ARG . 16845 1 17 . VAL . 16845 1 18 . PRO . 16845 1 19 . PHE . 16845 1 20 . ASN . 16845 1 21 . GLY . 16845 1 22 . GLN . 16845 1 23 . ASP . 16845 1 24 . PRO . 16845 1 25 . VAL . 16845 1 26 . LYS . 16845 1 27 . GLY . 16845 1 28 . GLN . 16845 1 29 . VAL . 16845 1 30 . SER . 16845 1 31 . VAL . 16845 1 32 . LYS . 16845 1 33 . GLY . 16845 1 34 . GLN . 16845 1 35 . ASP . 16845 1 36 . LYS . 16845 1 37 . VAL . 16845 1 38 . LYS . 16845 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 . ALA 1 1 16845 1 . VAL 2 2 16845 1 . THR 3 3 16845 1 . GLY 4 4 16845 1 . VAL 5 5 16845 1 . PRO 6 6 16845 1 . VAL 7 7 16845 1 . LYS 8 8 16845 1 . GLY 9 9 16845 1 . GLN 10 10 16845 1 . ASP 11 11 16845 1 . THR 12 12 16845 1 . VAL 13 13 16845 1 . LYS 14 14 16845 1 . GLY 15 15 16845 1 . ARG 16 16 16845 1 . VAL 17 17 16845 1 . PRO 18 18 16845 1 . PHE 19 19 16845 1 . ASN 20 20 16845 1 . GLY 21 21 16845 1 . GLN 22 22 16845 1 . ASP 23 23 16845 1 . PRO 24 24 16845 1 . VAL 25 25 16845 1 . LYS 26 26 16845 1 . GLY 27 27 16845 1 . GLN 28 28 16845 1 . VAL 29 29 16845 1 . SER 30 30 16845 1 . VAL 31 31 16845 1 . LYS 32 32 16845 1 . GLY 33 33 16845 1 . GLN 34 34 16845 1 . ASP 35 35 16845 1 . LYS 36 36 16845 1 . VAL 37 37 16845 1 . LYS 38 38 16845 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 16845 _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 $cementoin . 9606 organism . 'Homo sapiens' Human . . Eukaryota metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16845 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 16845 _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 $cementoin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET32 . . . . . . 16845 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16845 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50% trifluoroethanol' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O, 50% dueterated TFE' _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 cementoin '[U-98% 13C; U-98% 15N]' . . 1 $cementoin . . 0.5 . . mM . . . . 16845 1 2 DSS 'natural abundance' . . . . . . 60 . . uM . . . . 16845 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16845 1 4 TFE [U-2H] . . . . . . 50 . . % . . . . 16845 1 5 H2O 'natural abundance' . . . . . . 50 . . % . . . . 16845 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 16845 _Sample_condition_list.ID 1 _Sample_condition_list.Details '50% trifluoroethanol (TFE)' 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' 50 . mM 16845 1 pH 6.4 . pH 16845 1 temperature 275.15 . K 16845 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16845 _Software.ID 1 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details 'NMRView is a program for the visualization and analysis of NMR datasets' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'One Moon Scientific Inc.' . "One Moon Scientific Inc.' . http://www.onemoonscientific.com/" 16845 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 16845 1 stop_ save_ save_NMRpipe _Software.Sf_category software _Software.Sf_framecode NMRpipe _Software.Entry_ID 16845 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details ; NMRPipe provides comprehensive facilities for Fourier processing of spectra in one to four dimensions, as well as a variety of facilities for spectral display and analysis. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'The Ad Bax Group' . "The Ad Bax Group' . http://spin.niddk.nih.gov/bax/" 16845 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16845 2 stop_ save_ save_SmartNoteBook _Software.Sf_category software _Software.Sf_framecode SmartNoteBook _Software.Entry_ID 16845 _Software.ID 3 _Software.Name Smartnotebook _Software.Version 5.0.5 _Software.Details 'Smartnotebook is a program to help sequential spectral assignment.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PENCE . "PENCE (The Canadian Protein Engineering Network)' . http://www.pence.ca/pence/en/" 16845 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16845 3 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 16845 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16845 _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 Varian INOVA . 600 . . . 16845 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 16845 _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 . . . . . . . . . . . . . . . . 16845 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16845 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16845 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16845 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 16845 _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 na indirect 0.251449530 . . . . . . . . . 16845 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16845 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16845 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 16845 _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' . . . 16845 1 2 '3D CBCA(CO)NH' . . . 16845 1 3 '3D HNCACB' . . . 16845 1 4 '3D HNCO' . . . 16845 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 ALA C C 13 173.96 0.3 . 1 . . . . 1 A c . 16845 1 2 . 1 1 2 2 VAL H H 1 8.59 0.03 . 1 . . . . 2 V hn . 16845 1 3 . 1 1 2 2 VAL C C 13 175.97 0.3 . 1 . . . . 2 V c . 16845 1 4 . 1 1 2 2 VAL CA C 13 62.66 0.3 . 1 . . . . 2 V ca . 16845 1 5 . 1 1 2 2 VAL CB C 13 32.70 0.3 . 1 . . . . 2 V cb . 16845 1 6 . 1 1 2 2 VAL N N 15 119.55 0.3 . 1 . . . . 2 V n . 16845 1 7 . 1 1 3 3 THR H H 1 8.23 0.03 . 1 . . . . 3 T hn . 16845 1 8 . 1 1 3 3 THR C C 13 174.62 0.3 . 1 . . . . 3 T c . 16845 1 9 . 1 1 3 3 THR CA C 13 61.75 0.3 . 1 . . . . 3 T ca . 16845 1 10 . 1 1 3 3 THR CB C 13 70.00 0.3 . 1 . . . . 3 T cb . 16845 1 11 . 1 1 3 3 THR N N 15 117.18 0.3 . 1 . . . . 3 T n . 16845 1 12 . 1 1 4 4 GLY H H 1 8.32 0.03 . 1 . . . . 4 G hn . 16845 1 13 . 1 1 4 4 GLY C C 13 173.25 0.3 . 1 . . . . 4 G c . 16845 1 14 . 1 1 4 4 GLY CA C 13 44.93 0.3 . 1 . . . . 4 G ca . 16845 1 15 . 1 1 4 4 GLY N N 15 110.30 0.3 . 1 . . . . 4 G n . 16845 1 16 . 1 1 5 5 VAL H H 1 7.87 0.03 . 1 . . . . 5 V hn . 16845 1 17 . 1 1 5 5 VAL CA C 13 59.80 0.3 . 1 . . . . 5 V ca . 16845 1 18 . 1 1 5 5 VAL CB C 13 32.88 0.3 . 1 . . . . 5 V cb . 16845 1 19 . 1 1 5 5 VAL N N 15 119.64 0.3 . 1 . . . . 5 V n . 16845 1 20 . 1 1 6 6 PRO C C 13 176.23 0.3 . 1 . . . . 6 P c . 16845 1 21 . 1 1 7 7 VAL H H 1 8.00 0.03 . 1 . . . . 7 V hn . 16845 1 22 . 1 1 7 7 VAL C C 13 176.02 0.3 . 1 . . . . 7 V c . 16845 1 23 . 1 1 7 7 VAL CA C 13 62.12 0.3 . 1 . . . . 7 V ca . 16845 1 24 . 1 1 7 7 VAL CB C 13 33.29 0.3 . 1 . . . . 7 V cb . 16845 1 25 . 1 1 7 7 VAL N N 15 119.54 0.3 . 1 . . . . 7 V n . 16845 1 26 . 1 1 8 8 LYS H H 1 8.38 0.03 . 1 . . . . 8 K hn . 16845 1 27 . 1 1 8 8 LYS C C 13 177.04 0.3 . 1 . . . . 8 K c . 16845 1 28 . 1 1 8 8 LYS CA C 13 56.69 0.3 . 1 . . . . 8 K ca . 16845 1 29 . 1 1 8 8 LYS CB C 13 33.03 0.3 . 1 . . . . 8 K cb . 16845 1 30 . 1 1 8 8 LYS N N 15 124.44 0.3 . 1 . . . . 8 K n . 16845 1 31 . 1 1 9 9 GLY H H 1 8.60 0.03 . 1 . . . . 9 G hn . 16845 1 32 . 1 1 9 9 GLY C C 13 174.65 0.3 . 1 . . . . 9 G c . 16845 1 33 . 1 1 9 9 GLY CA C 13 45.46 0.3 . 1 . . . . 9 G ca . 16845 1 34 . 1 1 9 9 GLY N N 15 110.25 0.3 . 1 . . . . 9 G n . 16845 1 35 . 1 1 10 10 GLN H H 1 8.45 0.03 . 1 . . . . 10 Q hn . 16845 1 36 . 1 1 10 10 GLN C C 13 175.97 0.3 . 1 . . . . 10 Q c . 16845 1 37 . 1 1 10 10 GLN CA C 13 56.64 0.3 . 1 . . . . 10 Q ca . 16845 1 38 . 1 1 10 10 GLN CB C 13 29.23 0.3 . 1 . . . . 10 Q cb . 16845 1 39 . 1 1 10 10 GLN N N 15 119.64 0.3 . 1 . . . . 10 Q n . 16845 1 40 . 1 1 11 11 ASP H H 1 8.57 0.03 . 1 . . . . 11 D hn . 16845 1 41 . 1 1 11 11 ASP C C 13 176.60 0.3 . 1 . . . . 11 D c . 16845 1 42 . 1 1 11 11 ASP CA C 13 54.85 0.3 . 1 . . . . 11 D ca . 16845 1 43 . 1 1 11 11 ASP CB C 13 40.73 0.3 . 1 . . . . 11 D cb . 16845 1 44 . 1 1 11 11 ASP N N 15 120.18 0.3 . 1 . . . . 11 D n . 16845 1 45 . 1 1 12 12 THR H H 1 8.06 0.03 . 1 . . . . 12 T hn . 16845 1 46 . 1 1 12 12 THR C C 13 174.92 0.3 . 1 . . . . 12 T c . 16845 1 47 . 1 1 12 12 THR CA C 13 62.50 0.3 . 1 . . . . 12 T ca . 16845 1 48 . 1 1 12 12 THR CB C 13 69.93 0.3 . 1 . . . . 12 T cb . 16845 1 49 . 1 1 12 12 THR N N 15 113.30 0.3 . 1 . . . . 12 T n . 16845 1 50 . 1 1 13 13 VAL H H 1 8.00 0.03 . 1 . . . . 13 V hn . 16845 1 51 . 1 1 13 13 VAL C C 13 176.51 0.3 . 1 . . . . 13 V c . 16845 1 52 . 1 1 13 13 VAL CA C 13 63.41 0.3 . 1 . . . . 13 V ca . 16845 1 53 . 1 1 13 13 VAL CB C 13 32.46 0.3 . 1 . . . . 13 V cb . 16845 1 54 . 1 1 13 13 VAL N N 15 120.72 0.3 . 1 . . . . 13 V n . 16845 1 55 . 1 1 14 14 LYS H H 1 8.23 0.03 . 1 . . . . 14 K hn . 16845 1 56 . 1 1 14 14 LYS C C 13 177.08 0.3 . 1 . . . . 14 K c . 16845 1 57 . 1 1 14 14 LYS CA C 13 57.13 0.3 . 1 . . . . 14 K ca . 16845 1 58 . 1 1 14 14 LYS CB C 13 32.71 0.3 . 1 . . . . 14 K cb . 16845 1 59 . 1 1 14 14 LYS N N 15 122.67 0.3 . 1 . . . . 14 K n . 16845 1 60 . 1 1 15 15 GLY H H 1 8.29 0.03 . 1 . . . . 15 G hn . 16845 1 61 . 1 1 15 15 GLY C C 13 173.85 0.3 . 1 . . . . 15 G c . 16845 1 62 . 1 1 15 15 GLY CA C 13 45.19 0.3 . 1 . . . . 15 G ca . 16845 1 63 . 1 1 15 15 GLY N N 15 108.31 0.3 . 1 . . . . 15 G n . 16845 1 64 . 1 1 16 16 ARG H H 1 8.00 0.03 . 1 . . . . 16 R hn . 16845 1 65 . 1 1 16 16 ARG CA C 13 55.86 0.3 . 1 . . . . 16 R ca . 16845 1 66 . 1 1 16 16 ARG CB C 13 31.40 0.3 . 1 . . . . 16 R cb . 16845 1 67 . 1 1 16 16 ARG N N 15 119.37 0.3 . 1 . . . . 16 R n . 16845 1 68 . 1 1 18 18 PRO C C 13 176.49 0.3 . 1 . . . . 18 P c . 16845 1 69 . 1 1 19 19 PHE H H 1 8.00 0.03 . 1 . . . . 19 F hn . 16845 1 70 . 1 1 19 19 PHE C C 13 175.49 0.3 . 1 . . . . 19 F c . 16845 1 71 . 1 1 19 19 PHE CA C 13 58.07 0.3 . 1 . . . . 19 F ca . 16845 1 72 . 1 1 19 19 PHE CB C 13 38.75 0.3 . 1 . . . . 19 F cb . 16845 1 73 . 1 1 19 19 PHE N N 15 118.38 0.3 . 1 . . . . 19 F n . 16845 1 74 . 1 1 20 20 ASN H H 1 8.42 0.03 . 1 . . . . 20 N hn . 16845 1 75 . 1 1 20 20 ASN C C 13 175.43 0.3 . 1 . . . . 20 N c . 16845 1 76 . 1 1 20 20 ASN CA C 13 53.26 0.3 . 1 . . . . 20 N ca . 16845 1 77 . 1 1 20 20 ASN CB C 13 38.56 0.3 . 1 . . . . 20 N cb . 16845 1 78 . 1 1 20 20 ASN N N 15 118.81 0.3 . 1 . . . . 20 N n . 16845 1 79 . 1 1 21 21 GLY H H 1 7.80 0.03 . 1 . . . . 21 G hn . 16845 1 80 . 1 1 21 21 GLY C C 13 173.88 0.3 . 1 . . . . 21 G c . 16845 1 81 . 1 1 21 21 GLY CA C 13 45.53 0.3 . 1 . . . . 21 G ca . 16845 1 82 . 1 1 21 21 GLY N N 15 106.82 0.3 . 1 . . . . 21 G n . 16845 1 83 . 1 1 22 22 GLN H H 1 7.99 0.03 . 1 . . . . 22 Q hn . 16845 1 84 . 1 1 22 22 GLN C C 13 174.82 0.3 . 1 . . . . 22 Q c . 16845 1 85 . 1 1 22 22 GLN CA C 13 55.15 0.3 . 1 . . . . 22 Q ca . 16845 1 86 . 1 1 22 22 GLN CB C 13 29.71 0.3 . 1 . . . . 22 Q cb . 16845 1 87 . 1 1 22 22 GLN N N 15 118.77 0.3 . 1 . . . . 22 Q n . 16845 1 88 . 1 1 23 23 ASP H H 1 8.32 0.03 . 1 . . . . 23 D hn . 16845 1 89 . 1 1 23 23 ASP CA C 13 51.96 0.3 . 1 . . . . 23 D ca . 16845 1 90 . 1 1 23 23 ASP CB C 13 41.68 0.3 . 1 . . . . 23 D cb . 16845 1 91 . 1 1 23 23 ASP N N 15 121.57 0.3 . 1 . . . . 23 D n . 16845 1 92 . 1 1 24 24 PRO C C 13 177.66 0.3 . 1 . . . . 24 P c . 16845 1 93 . 1 1 25 25 VAL H H 1 8.07 0.03 . 1 . . . . 25 V hn . 16845 1 94 . 1 1 25 25 VAL C C 13 177.25 0.3 . 1 . . . . 25 V c . 16845 1 95 . 1 1 25 25 VAL CA C 13 64.42 0.3 . 1 . . . . 25 V ca . 16845 1 96 . 1 1 25 25 VAL CB C 13 32.00 0.3 . 1 . . . . 25 V cb . 16845 1 97 . 1 1 25 25 VAL N N 15 118.79 0.3 . 1 . . . . 25 V n . 16845 1 98 . 1 1 26 26 LYS H H 1 7.95 0.03 . 1 . . . . 26 K hn . 16845 1 99 . 1 1 26 26 LYS C C 13 178.26 0.3 . 1 . . . . 26 K c . 16845 1 100 . 1 1 26 26 LYS CA C 13 58.01 0.3 . 1 . . . . 26 K ca . 16845 1 101 . 1 1 26 26 LYS CB C 13 32.65 0.3 . 1 . . . . 26 K cb . 16845 1 102 . 1 1 26 26 LYS N N 15 120.66 0.3 . 1 . . . . 26 K n . 16845 1 103 . 1 1 27 27 GLY H H 1 8.29 0.03 . 1 . . . . 27 G hn . 16845 1 104 . 1 1 27 27 GLY C C 13 174.51 0.3 . 1 . . . . 27 G c . 16845 1 105 . 1 1 27 27 GLY CA C 13 46.00 0.3 . 1 . . . . 27 G ca . 16845 1 106 . 1 1 27 27 GLY N N 15 107.05 0.3 . 1 . . . . 27 G n . 16845 1 107 . 1 1 28 28 GLN H H 1 7.97 0.03 . 1 . . . . 28 Q hn . 16845 1 108 . 1 1 28 28 GLN C C 13 176.73 0.3 . 1 . . . . 28 Q c . 16845 1 109 . 1 1 28 28 GLN CA C 13 56.85 0.3 . 1 . . . . 28 Q ca . 16845 1 110 . 1 1 28 28 GLN CB C 13 29.41 0.3 . 1 . . . . 28 Q cb . 16845 1 111 . 1 1 28 28 GLN N N 15 119.25 0.3 . 1 . . . . 28 Q n . 16845 1 112 . 1 1 29 29 VAL H H 1 8.14 0.03 . 1 . . . . 29 V hn . 16845 1 113 . 1 1 29 29 VAL C C 13 176.68 0.3 . 1 . . . . 29 V c . 16845 1 114 . 1 1 29 29 VAL CA C 13 63.54 0.3 . 1 . . . . 29 V ca . 16845 1 115 . 1 1 29 29 VAL CB C 13 32.58 0.3 . 1 . . . . 29 V cb . 16845 1 116 . 1 1 29 29 VAL N N 15 119.34 0.3 . 1 . . . . 29 V n . 16845 1 117 . 1 1 30 30 SER H H 1 8.24 0.03 . 1 . . . . 30 S hn . 16845 1 118 . 1 1 30 30 SER C C 13 174.88 0.3 . 1 . . . . 30 S c . 16845 1 119 . 1 1 30 30 SER CA C 13 58.97 0.3 . 1 . . . . 30 S ca . 16845 1 120 . 1 1 30 30 SER CB C 13 63.70 0.3 . 1 . . . . 30 S cb . 16845 1 121 . 1 1 30 30 SER N N 15 117.40 0.3 . 1 . . . . 30 S n . 16845 1 122 . 1 1 31 31 VAL H H 1 8.05 0.03 . 1 . . . . 31 V hn . 16845 1 123 . 1 1 31 31 VAL C C 13 176.59 0.3 . 1 . . . . 31 V c . 16845 1 124 . 1 1 31 31 VAL CA C 13 63.01 0.3 . 1 . . . . 31 V ca . 16845 1 125 . 1 1 31 31 VAL CB C 13 32.58 0.3 . 1 . . . . 31 V cb . 16845 1 126 . 1 1 31 31 VAL N N 15 120.93 0.3 . 1 . . . . 31 V n . 16845 1 127 . 1 1 32 32 LYS H H 1 8.27 0.03 . 1 . . . . 32 K hn . 16845 1 128 . 1 1 32 32 LYS C C 13 177.36 0.3 . 1 . . . . 32 K c . 16845 1 129 . 1 1 32 32 LYS CA C 13 56.98 0.3 . 1 . . . . 32 K ca . 16845 1 130 . 1 1 32 32 LYS CB C 13 32.76 0.3 . 1 . . . . 32 K cb . 16845 1 131 . 1 1 32 32 LYS N N 15 123.18 0.3 . 1 . . . . 32 K n . 16845 1 132 . 1 1 33 33 GLY H H 1 8.49 0.03 . 1 . . . . 33 G hn . 16845 1 133 . 1 1 33 33 GLY C C 13 174.28 0.3 . 1 . . . . 33 G c . 16845 1 134 . 1 1 33 33 GLY CA C 13 45.38 0.3 . 1 . . . . 33 G ca . 16845 1 135 . 1 1 33 33 GLY N N 15 109.29 0.3 . 1 . . . . 33 G n . 16845 1 136 . 1 1 34 34 GLN H H 1 8.22 0.03 . 1 . . . . 34 Q hn . 16845 1 137 . 1 1 34 34 GLN C C 13 175.62 0.3 . 1 . . . . 34 Q c . 16845 1 138 . 1 1 34 34 GLN CA C 13 55.93 0.3 . 1 . . . . 34 Q ca . 16845 1 139 . 1 1 34 34 GLN CB C 13 29.49 0.3 . 1 . . . . 34 Q cb . 16845 1 140 . 1 1 34 34 GLN N N 15 119.06 0.3 . 1 . . . . 34 Q n . 16845 1 141 . 1 1 35 35 ASP H H 1 8.54 0.03 . 1 . . . . 35 D hn . 16845 1 142 . 1 1 35 35 ASP C C 13 174.99 0.3 . 1 . . . . 35 D c . 16845 1 143 . 1 1 35 35 ASP CA C 13 54.41 0.3 . 1 . . . . 35 D ca . 16845 1 144 . 1 1 35 35 ASP CB C 13 40.88 0.3 . 1 . . . . 35 D cb . 16845 1 145 . 1 1 35 35 ASP N N 15 121.17 0.3 . 1 . . . . 35 D n . 16845 1 146 . 1 1 36 36 LYS H H 1 7.86 0.03 . 1 . . . . 36 K hn . 16845 1 147 . 1 1 36 36 LYS C C 13 176.35 0.3 . 1 . . . . 36 K c . 16845 1 148 . 1 1 36 36 LYS CA C 13 57.47 0.3 . 1 . . . . 36 K ca . 16845 1 149 . 1 1 36 36 LYS CB C 13 33.77 0.3 . 1 . . . . 36 K cb . 16845 1 150 . 1 1 36 36 LYS N N 15 125.62 0.3 . 1 . . . . 36 K n . 16845 1 151 . 1 1 37 37 VAL H H 1 8.07 0.03 . 1 . . . . 37 V hn . 16845 1 152 . 1 1 37 37 VAL C C 13 175.06 0.3 . 1 . . . . 37 V c . 16845 1 153 . 1 1 37 37 VAL CA C 13 62.65 0.3 . 1 . . . . 37 V ca . 16845 1 154 . 1 1 37 37 VAL CB C 13 32.77 0.3 . 1 . . . . 37 V cb . 16845 1 155 . 1 1 37 37 VAL N N 15 120.29 0.3 . 1 . . . . 37 V n . 16845 1 156 . 1 1 38 38 LYS H H 1 7.86 0.03 . 1 . . . . 38 K hn . 16845 1 157 . 1 1 38 38 LYS CA C 13 57.57 0.3 . 1 . . . . 38 K ca . 16845 1 158 . 1 1 38 38 LYS CB C 13 33.89 0.3 . 1 . . . . 38 K cb . 16845 1 159 . 1 1 38 38 LYS N N 15 128.84 0.3 . 1 . . . . 38 K n . 16845 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 16845 _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 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak integral' _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 1 '2D 1H-15N HSQC' . . . 16845 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 2 2 VAL H H 1 . 1 1 2 2 VAL N N 15 -0.154010359441 0.000125568984461 . . . 2 VAL H . 2 VAL N 16845 1 2 . 1 1 3 3 THR H H 1 . 1 1 3 3 THR N N 15 0.189424733611 0.0000669108914204 . . . 3 THR H . 3 THR N 16845 1 3 . 1 1 4 4 GLY H H 1 . 1 1 4 4 GLY N N 15 0.145136843929 0.0000866100814135 . . . 4 GLY H . 4 GLY N 16845 1 4 . 1 1 5 5 VAL H H 1 . 1 1 5 5 VAL N N 15 0.391191175713 0.000103087469718 . . . 5 VAL H . 5 VAL N 16845 1 5 . 1 1 7 7 VAL H H 1 . 1 1 7 7 VAL N N 15 0.379093198992 0.000132573246719 . . . 7 VAL H . 7 VAL N 16845 1 6 . 1 1 8 8 LYS H H 1 . 1 1 8 8 LYS N N 15 0.494786982446 0.000133240065288 . . . 8 LYS H . 8 LYS N 16845 1 7 . 1 1 9 9 GLY H H 1 . 1 1 9 9 GLY N N 15 0.43278028547 0.000121995852141 . . . 9 GLY H . 9 GLY N 16845 1 8 . 1 1 10 10 GLN H H 1 . 1 1 10 10 GLN N N 15 0.51907587961 0.000121116695937 . . . 10 GLN H . 10 GLN N 16845 1 9 . 1 1 11 11 ASP H H 1 . 1 1 11 11 ASP N N 15 0.488497124281 0.000125031257814 . . . 11 ASP H . 11 ASP N 16845 1 10 . 1 1 12 12 THR H H 1 . 1 1 12 12 THR N N 15 0.463844570252 0.000128667009779 . . . 12 THR H . 12 THR N 16845 1 11 . 1 1 13 13 VAL H H 1 . 1 1 13 13 VAL N N 15 0.513462030535 0.000113723594803 . . . 13 VAL H . 13 VAL N 16845 1 12 . 1 1 14 14 LYS H H 1 . 1 1 14 14 LYS N N 15 0.56193870278 0.000285103349964 . . . 14 LYS H . 14 LYS N 16845 1 13 . 1 1 15 15 GLY H H 1 . 1 1 15 15 GLY N N 15 0.38588989845 0.000237543797138 . . . 15 GLY H . 15 GLY N 16845 1 14 . 1 1 16 16 ARG H H 1 . 1 1 16 16 ARG N N 15 0.445430615551 0.000134989200864 . . . 16 ARG H . 16 ARG N 16845 1 15 . 1 1 17 17 VAL H H 1 . 1 1 17 17 VAL N N 15 0.441196811415 0.000145597495723 . . . 17 VAL H . 17 VAL N 16845 1 16 . 1 1 19 19 PHE H H 1 . 1 1 19 19 PHE N N 15 0.399326788219 0.000224403927069 . . . 19 PHE H . 19 PHE N 16845 1 17 . 1 1 20 20 ASN H H 1 . 1 1 20 20 ASN N N 15 0.532759946857 0.000279700720229 . . . 20 ASN H . 20 ASN N 16845 1 18 . 1 1 21 21 GLY H H 1 . 1 1 21 21 GLY N N 15 0.461018338285 0.000409794078476 . . . 21 GLY H . 21 GLY N 16845 1 19 . 1 1 22 22 GLN H H 1 . 1 1 22 22 GLN N N 15 0.46292355541 0.000130954329678 . . . 22 GLN H . 22 GLN N 16845 1 20 . 1 1 23 23 ASP H H 1 . 1 1 23 23 ASP N N 15 0.424801891881 0.000165954445505 . . . 23 ASP H . 23 ASP N 16845 1 21 . 1 1 25 25 VAL H H 1 . 1 1 25 25 VAL N N 15 0.531125359721 0.000201948805978 . . . 25 VAL H . 25 VAL N 16845 1 22 . 1 1 26 26 LYS H H 1 . 1 1 26 26 LYS N N 15 0.528298306371 0.000189762322691 . . . 26 LYS H . 26 LYS N 16845 1 23 . 1 1 27 27 GLY H H 1 . 1 1 27 27 GLY N N 15 0.465518581869 0.000155496812315 . . . 27 GLY H . 27 GLY N 16845 1 24 . 1 1 28 28 GLN H H 1 . 1 1 28 28 GLN N N 15 0.50921254957 0.000107906876366 . . . 28 GLN H . 28 GLN N 16845 1 25 . 1 1 29 29 VAL H H 1 . 1 1 29 29 VAL N N 15 0.500455660708 0.000140203294777 . . . 29 VAL H . 29 VAL N 16845 1 26 . 1 1 30 30 SER H H 1 . 1 1 30 30 SER N N 15 0.502333969871 0.000424358158286 . . . 30 SER H . 30 SER N 16845 1 27 . 1 1 31 31 VAL H H 1 . 1 1 31 31 VAL N N 15 0.497481041523 0.000212122819112 . . . 31 VAL H . 31 VAL N 16845 1 28 . 1 1 32 32 LYS H H 1 . 1 1 32 32 LYS N N 15 0.479586503281 0.000232301527383 . . . 32 LYS H . 32 LYS N 16845 1 29 . 1 1 33 33 GLY H H 1 . 1 1 33 33 GLY N N 15 0.481105160418 0.000200210220732 . . . 33 GLY H . 33 GLY N 16845 1 30 . 1 1 34 34 GLN H H 1 . 1 1 34 34 GLN N N 15 0.467936470026 0.00011941724385 . . . 34 GLN H . 34 GLN N 16845 1 31 . 1 1 35 35 ASP H H 1 . 1 1 35 35 ASP N N 15 0.341743119266 0.000139004726161 . . . 35 ASP H . 35 ASP N 16845 1 32 . 1 1 36 36 LYS H H 1 . 1 1 36 36 LYS N N 15 0.304590275417 0.00013600816049 . . . 36 LYS H . 36 LYS N 16845 1 33 . 1 1 37 37 VAL H H 1 . 1 1 37 37 VAL N N 15 0.412022065817 0.000380445120791 . . . 37 VAL H . 37 VAL N 16845 1 34 . 1 1 38 38 LYS H H 1 . 1 1 38 38 LYS N N 15 0.441935160092 0.000401485496336 . . . 38 LYS H . 38 LYS N 16845 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 16845 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _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 1 '2D 1H-15N HSQC' . . . 16845 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 2 2 VAL N N 15 1.5256 0.0220 . . 2 VAL N 16845 1 2 . 1 1 3 3 THR N N 15 1.6973 0.0188 . . 3 THR N 16845 1 3 . 1 1 4 4 GLY N N 15 1.8127 0.0303 . . 4 GLY N 16845 1 4 . 1 1 5 5 VAL N N 15 1.7181 0.0333 . . 5 VAL N 16845 1 5 . 1 1 7 7 VAL N N 15 1.5419 0.0203 . . 7 VAL N 16845 1 6 . 1 1 8 8 LYS N N 15 1.6140 0.0309 . . 8 LYS N 16845 1 7 . 1 1 9 9 GLY N N 15 1.6131 0.0312 . . 9 GLY N 16845 1 8 . 1 1 10 10 GLN N N 15 1.5423 0.0131 . . 10 GLN N 16845 1 9 . 1 1 11 11 ASP N N 15 1.5682 0.0262 . . 11 ASP N 16845 1 10 . 1 1 12 12 THR N N 15 1.5715 0.0437 . . 12 THR N 16845 1 11 . 1 1 13 13 VAL N N 15 1.5307 0.0206 . . 13 VAL N 16845 1 12 . 1 1 14 14 LYS N N 15 1.5257 0.0311 . . 14 LYS N 16845 1 13 . 1 1 15 15 GLY N N 15 1.5907 0.0262 . . 15 GLY N 16845 1 14 . 1 1 16 16 ARG N N 15 1.3930 0.0676 . . 16 ARG N 16845 1 15 . 1 1 17 17 VAL N N 15 1.5016 0.0415 . . 17 VAL N 16845 1 16 . 1 1 19 19 PHE N N 15 1.3799 0.1186 . . 19 PHE N 16845 1 17 . 1 1 20 20 ASN N N 15 1.3634 0.0692 . . 20 ASN N 16845 1 18 . 1 1 21 21 GLY N N 15 1.5206 0.0483 . . 21 GLY N 16845 1 19 . 1 1 22 22 GLN N N 15 1.4147 0.0242 . . 22 GLN N 16845 1 20 . 1 1 23 23 ASP N N 15 1.4644 0.0415 . . 23 ASP N 16845 1 21 . 1 1 25 25 VAL N N 15 1.5103 0.0361 . . 25 VAL N 16845 1 22 . 1 1 26 26 LYS N N 15 1.4246 0.0199 . . 26 LYS N 16845 1 23 . 1 1 27 27 GLY N N 15 1.4961 0.0181 . . 27 GLY N 16845 1 24 . 1 1 28 28 GLN N N 15 1.5015 0.0182 . . 28 GLN N 16845 1 25 . 1 1 29 29 VAL N N 15 1.3943 0.0189 . . 29 VAL N 16845 1 26 . 1 1 30 30 SER N N 15 2.2111 0.1192 . . 30 SER N 16845 1 27 . 1 1 31 31 VAL N N 15 1.5404 0.0249 . . 31 VAL N 16845 1 28 . 1 1 32 32 LYS N N 15 1.5893 0.0775 . . 32 LYS N 16845 1 29 . 1 1 33 33 GLY N N 15 1.7108 0.0404 . . 33 GLY N 16845 1 30 . 1 1 34 34 GLN N N 15 1.7991 0.0235 . . 34 GLN N 16845 1 31 . 1 1 35 35 ASP N N 15 1.8289 0.0631 . . 35 ASP N 16845 1 32 . 1 1 36 36 LYS N N 15 1.8198 0.0223 . . 36 LYS N 16845 1 33 . 1 1 37 37 VAL N N 15 1.9719 0.0393 . . 37 VAL N 16845 1 34 . 1 1 38 38 LYS N N 15 1.7840 0.0764 . . 38 LYS N 16845 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 16845 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _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 1 '2D 1H-15N HSQC' . . . 16845 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 2 2 VAL N N 15 3.4581 0.1021 . . . . 2 VAL N 16845 1 2 . 1 1 3 3 THR N N 15 5.1712 0.0885 . . . . 3 THR N 16845 1 3 . 1 1 4 4 GLY N N 15 4.1898 0.0421 . . . . 4 GLY N 16845 1 4 . 1 1 5 5 VAL N N 15 5.7142 0.0676 . . . . 5 VAL N 16845 1 5 . 1 1 7 7 VAL N N 15 7.5548 0.0358 . . . . 7 VAL N 16845 1 6 . 1 1 8 8 LYS N N 15 8.4840 0.1209 . . . . 8 LYS N 16845 1 7 . 1 1 9 9 GLY N N 15 7.9976 0.1579 . . . . 9 GLY N 16845 1 8 . 1 1 10 10 GLN N N 15 9.6275 0.1052 . . . . 10 GLN N 16845 1 9 . 1 1 11 11 ASP N N 15 10.1696 0.1379 . . . . 11 ASP N 16845 1 10 . 1 1 12 12 THR N N 15 9.4897 0.1040 . . . . 12 THR N 16845 1 11 . 1 1 13 13 VAL N N 15 11.0514 0.0469 . . . . 13 VAL N 16845 1 12 . 1 1 14 14 LYS N N 15 12.7368 0.3759 . . . . 14 LYS N 16845 1 13 . 1 1 15 15 GLY N N 15 11.6996 0.1950 . . . . 15 GLY N 16845 1 14 . 1 1 16 16 ARG N N 15 10.3582 0.3685 . . . . 16 ARG N 16845 1 15 . 1 1 17 17 VAL N N 15 11.1776 0.1641 . . . . 17 VAL N 16845 1 16 . 1 1 19 19 PHE N N 15 11.5408 0.2277 . . . . 19 PHE N 16845 1 17 . 1 1 20 20 ASN N N 15 16.8150 0.5662 . . . . 20 ASN N 16845 1 18 . 1 1 21 21 GLY N N 15 12.3982 0.3911 . . . . 21 GLY N 16845 1 19 . 1 1 22 22 GLN N N 15 11.6132 0.2166 . . . . 22 GLN N 16845 1 20 . 1 1 23 23 ASP N N 15 10.0189 0.0802 . . . . 23 ASP N 16845 1 21 . 1 1 25 25 VAL N N 15 13.2380 0.5549 . . . . 25 VAL N 16845 1 22 . 1 1 26 26 LYS N N 15 13.8267 0.1998 . . . . 26 LYS N 16845 1 23 . 1 1 27 27 GLY N N 15 12.3259 0.0965 . . . . 27 GLY N 16845 1 24 . 1 1 28 28 GLN N N 15 11.3537 0.1542 . . . . 28 GLN N 16845 1 25 . 1 1 29 29 VAL N N 15 11.2764 0.1097 . . . . 29 VAL N 16845 1 26 . 1 1 30 30 SER N N 15 9.3229 0.2943 . . . . 30 SER N 16845 1 27 . 1 1 31 31 VAL N N 15 9.5006 0.1261 . . . . 31 VAL N 16845 1 28 . 1 1 32 32 LYS N N 15 11.1192 0.4334 . . . . 32 LYS N 16845 1 29 . 1 1 33 33 GLY N N 15 8.0276 0.1288 . . . . 33 GLY N 16845 1 30 . 1 1 34 34 GLN N N 15 7.2757 0.0994 . . . . 34 GLN N 16845 1 31 . 1 1 35 35 ASP N N 15 5.0351 0.0592 . . . . 35 ASP N 16845 1 32 . 1 1 36 36 LYS N N 15 3.6638 0.0273 . . . . 36 LYS N 16845 1 33 . 1 1 37 37 VAL N N 15 6.2074 0.1444 . . . . 37 VAL N 16845 1 34 . 1 1 38 38 LYS N N 15 4.5488 0.1197 . . . . 38 LYS N 16845 1 stop_ save_