data_18022 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18022 _Entry.Title ; Structure of the Cx43 C-terminal domain bound to tubulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-26 _Entry.Accession_date 2011-10-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the 234-259 of Cx43 bound to tubulin' _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 Amal 'Saidi Brikci-Nigassa' . . . 18022 2 Marie-Jeanne Clement . . . 18022 3 Tap Ha-Duong . . . 18022 4 Kamal Benmansour . . . 18022 5 Elisabeth Adjadj . . . 18022 6 Latifa Ziani . . . 18022 7 David Pastre . . . 18022 8 Patrick Curmi . A. . 18022 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18022 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Cx43 . 18022 Interaction . 18022 tubulin . 18022 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18022 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 164 18022 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 . . 2013-02-06 2011-10-26 update BMRB 'update entry citation' 18022 1 . . 2012-05-22 2011-10-26 original author 'original release' 18022 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LL2 'BMRB Entry Tracking System' 18022 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18022 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22558917 _Citation.Full_citation . _Citation.Title 'Phosphorylation controls the interaction of the connexin43 C-terminal domain with tubulin and microtubules.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 21 _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 4331 _Citation.Page_last 4342 _Citation.Year 2012 _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 Amal 'Saidi Brikci-Nigassa' . . . 18022 1 2 Marie-Jeanne Clement . . . 18022 1 3 Tap Ha-Duong . . . 18022 1 4 Elisabeth Adjadj . . . 18022 1 5 Latifa Ziani . . . 18022 1 6 David Pastre . . . 18022 1 7 Patrick Curmi . A. . 18022 1 8 Philippe Savarin . . . 18022 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18022 _Assembly.ID 1 _Assembly.Name 'Cx43 C-terminal domain bound to tubulin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Cx43 1 $Cx43 A . yes native no no . . . 18022 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cx43 _Entity.Sf_category entity _Entity.Sf_framecode Cx43 _Entity.Entry_ID 18022 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID Cx43 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KGVKDRVKGKSDPYHATSGA LSPAKD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Peptide from Cx43 Cterminal domain from LYS234 until ASP259' _Entity.Polymer_author_seq_details 'Swiss-Prot: P08050.2' _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Microtubule binding domain' _Entity.Mutation None _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2720.094 _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 PDB 2LL2 . "Structure Of The Cx43 C-Terminal Domain Bound To Tubulin" . . . . . 100.00 26 100.00 100.00 7.22e-08 . . . . 18022 1 2 no DBJ BAD97009 . "connexin 43 variant [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 7.78e-08 . . . . 18022 1 3 no DBJ BAG35246 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 4 no DBJ BAG57837 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 305 100.00 100.00 6.46e-08 . . . . 18022 1 5 no DBJ BAG58393 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 361 100.00 100.00 1.79e-07 . . . . 18022 1 6 no DBJ BAG59841 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 283 100.00 100.00 4.15e-07 . . . . 18022 1 7 no EMBL CAA37122 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 8 no EMBL CAG46461 . "GJA1 [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 9 no GB AAA52131 . "connexin 43 [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 10 no GB AAD37802 . "connexin 43 [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 11 no GB AAH26329 . "Gap junction protein, alpha 1, 43kDa [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 12 no GB AAX29876 . "gap junction protein alpha 1 [synthetic construct]" . . . . . 100.00 383 100.00 100.00 6.29e-08 . . . . 18022 1 13 no GB AAX36796 . "gap junction protein alpha 1 [synthetic construct]" . . . . . 100.00 383 100.00 100.00 7.43e-08 . . . . 18022 1 14 no REF NP_000156 . "gap junction alpha-1 protein [Homo sapiens]" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 1 15 no REF XP_002817351 . "PREDICTED: LOW QUALITY PROTEIN: gap junction alpha-1 protein [Pongo abelii]" . . . . . 100.00 402 100.00 100.00 9.62e-08 . . . . 18022 1 16 no SP P17302 . "RecName: Full=Gap junction alpha-1 protein; AltName: Full=Connexin-43; Short=Cx43; AltName: Full=Gap junction 43 kDa heart prot" . . . . . 100.00 382 100.00 100.00 6.91e-08 . . . . 18022 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 . LYS . 18022 1 2 . GLY . 18022 1 3 . VAL . 18022 1 4 . LYS . 18022 1 5 . ASP . 18022 1 6 . ARG . 18022 1 7 . VAL . 18022 1 8 . LYS . 18022 1 9 . GLY . 18022 1 10 . LYS . 18022 1 11 . SER . 18022 1 12 . ASP . 18022 1 13 . PRO . 18022 1 14 . TYR . 18022 1 15 . HIS . 18022 1 16 . ALA . 18022 1 17 . THR . 18022 1 18 . SER . 18022 1 19 . GLY . 18022 1 20 . ALA . 18022 1 21 . LEU . 18022 1 22 . SER . 18022 1 23 . PRO . 18022 1 24 . ALA . 18022 1 25 . LYS . 18022 1 26 . ASP . 18022 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 . LYS 1 1 18022 1 . GLY 2 2 18022 1 . VAL 3 3 18022 1 . LYS 4 4 18022 1 . ASP 5 5 18022 1 . ARG 6 6 18022 1 . VAL 7 7 18022 1 . LYS 8 8 18022 1 . GLY 9 9 18022 1 . LYS 10 10 18022 1 . SER 11 11 18022 1 . ASP 12 12 18022 1 . PRO 13 13 18022 1 . TYR 14 14 18022 1 . HIS 15 15 18022 1 . ALA 16 16 18022 1 . THR 17 17 18022 1 . SER 18 18 18022 1 . GLY 19 19 18022 1 . ALA 20 20 18022 1 . LEU 21 21 18022 1 . SER 22 22 18022 1 . PRO 23 23 18022 1 . ALA 24 24 18022 1 . LYS 25 25 18022 1 . ASP 26 26 18022 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 18022 _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 $Cx43 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 18022 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 18022 _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 $Cx43 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18022 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18022 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Cx43 'natural abundance' . . 1 $Cx43 . . 0.8 . . mM . . . . 18022 1 2 D2O '[U-100% 15N]' . . . . . . 0.04 . . mM . . . . 18022 1 3 PIPES '[U-100% 15N]' . . . . . . 50 . . mM . . . . 18022 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18022 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18022 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18022 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Cx43 'natural abundance' . . 1 $Cx43 . . 0.8 . . mM . . . . 18022 2 2 D2O '[U-100% 15N]' . . . . . . 0.04 . . mM . . . . 18022 2 3 PIPES '[U-100% 15N]' . . . . . . 50 . . mM . . . . 18022 2 4 tubulin 'natural abundance' . . . . . . 0.04 . . mM . . . . 18022 2 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18022 2 6 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18022 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18022 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 18022 1 pH 6.9 . pH 18022 1 pressure 1 . atm 18022 1 temperature 282 . K 18022 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18022 _Software.ID 1 _Software.Name NMRView _Software.Version 5.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18022 1 'peak picking' 18022 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18022 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18022 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 Cryoprobe . . 18022 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 18022 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18022 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18022 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18022 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18022 1 5 '1D STD' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18022 1 6 '1D STD' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18022 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 18022 _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 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 'insert at outer edge of experimental sample tube' cylindrical . . . . . . . 18022 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 18022 _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-1H TOCSY' . . . 18022 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 LYS HA H 1 4.055 0.005 . 1 . . . A 1 LYS HA . 18022 1 2 . 1 1 1 1 LYS HB2 H 1 1.906 0.005 . 2 . . . A 1 LYS HB2 . 18022 1 3 . 1 1 1 1 LYS HB3 H 1 1.906 0.005 . 2 . . . A 1 LYS HB3 . 18022 1 4 . 1 1 1 1 LYS HG2 H 1 1.045 0.005 . 2 . . . A 1 LYS HG2 . 18022 1 5 . 1 1 1 1 LYS HG3 H 1 1.448 0.005 . 2 . . . A 1 LYS HG3 . 18022 1 6 . 1 1 1 1 LYS HD2 H 1 1.690 0.005 . 2 . . . A 1 LYS HD2 . 18022 1 7 . 1 1 1 1 LYS HD3 H 1 1.690 0.005 . 2 . . . A 1 LYS HD3 . 18022 1 8 . 1 1 1 1 LYS HE2 H 1 2.990 0.005 . 2 . . . A 1 LYS HE2 . 18022 1 9 . 1 1 1 1 LYS HE3 H 1 2.990 0.005 . 2 . . . A 1 LYS HE3 . 18022 1 10 . 1 1 3 3 VAL H H 1 8.368 0.005 . 1 . . . A 3 VAL H . 18022 1 11 . 1 1 3 3 VAL HA H 1 4.067 0.005 . 1 . . . A 3 VAL HA . 18022 1 12 . 1 1 3 3 VAL HB H 1 2.070 0.005 . 1 . . . A 3 VAL HB . 18022 1 13 . 1 1 3 3 VAL HG11 H 1 0.927 0.005 . 2 . . . A 3 VAL HG11 . 18022 1 14 . 1 1 3 3 VAL HG12 H 1 0.927 0.005 . 2 . . . A 3 VAL HG12 . 18022 1 15 . 1 1 3 3 VAL HG13 H 1 0.927 0.005 . 2 . . . A 3 VAL HG13 . 18022 1 16 . 1 1 3 3 VAL HG21 H 1 0.927 0.005 . 2 . . . A 3 VAL HG21 . 18022 1 17 . 1 1 3 3 VAL HG22 H 1 0.927 0.005 . 2 . . . A 3 VAL HG22 . 18022 1 18 . 1 1 3 3 VAL HG23 H 1 0.927 0.005 . 2 . . . A 3 VAL HG23 . 18022 1 19 . 1 1 4 4 LYS H H 1 8.540 0.005 . 1 . . . A 4 LYS H . 18022 1 20 . 1 1 4 4 LYS HA H 1 4.277 0.005 . 1 . . . A 4 LYS HA . 18022 1 21 . 1 1 4 4 LYS HB2 H 1 1.809 0.005 . 2 . . . A 4 LYS HB2 . 18022 1 22 . 1 1 4 4 LYS HB3 H 1 1.748 0.005 . 2 . . . A 4 LYS HB3 . 18022 1 23 . 1 1 4 4 LYS HG2 H 1 1.430 0.005 . 2 . . . A 4 LYS HG2 . 18022 1 24 . 1 1 4 4 LYS HG3 H 1 1.395 0.005 . 2 . . . A 4 LYS HG3 . 18022 1 25 . 1 1 4 4 LYS HD2 H 1 1.660 0.005 . 2 . . . A 4 LYS HD2 . 18022 1 26 . 1 1 4 4 LYS HD3 H 1 1.660 0.005 . 2 . . . A 4 LYS HD3 . 18022 1 27 . 1 1 4 4 LYS HE2 H 1 2.972 0.005 . 2 . . . A 4 LYS HE2 . 18022 1 28 . 1 1 4 4 LYS HE3 H 1 2.972 0.005 . 2 . . . A 4 LYS HE3 . 18022 1 29 . 1 1 5 5 ASP H H 1 8.242 0.005 . 1 . . . A 5 ASP H . 18022 1 30 . 1 1 5 5 ASP HA H 1 4.535 0.005 . 1 . . . A 5 ASP HA . 18022 1 31 . 1 1 5 5 ASP HB2 H 1 2.666 0.005 . 2 . . . A 5 ASP HB2 . 18022 1 32 . 1 1 5 5 ASP HB3 H 1 2.580 0.005 . 2 . . . A 5 ASP HB3 . 18022 1 33 . 1 1 6 6 ARG H H 1 8.317 0.005 . 1 . . . A 6 ARG H . 18022 1 34 . 1 1 6 6 ARG HA H 1 4.289 0.005 . 1 . . . A 6 ARG HA . 18022 1 35 . 1 1 6 6 ARG HB2 H 1 1.817 0.005 . 2 . . . A 6 ARG HB2 . 18022 1 36 . 1 1 6 6 ARG HB3 H 1 1.740 0.005 . 2 . . . A 6 ARG HB3 . 18022 1 37 . 1 1 6 6 ARG HG2 H 1 1.590 0.005 . 2 . . . A 6 ARG HG2 . 18022 1 38 . 1 1 6 6 ARG HG3 H 1 1.627 0.005 . 2 . . . A 6 ARG HG3 . 18022 1 39 . 1 1 6 6 ARG HD2 H 1 3.166 0.005 . 2 . . . A 6 ARG HD2 . 18022 1 40 . 1 1 6 6 ARG HD3 H 1 3.166 0.005 . 2 . . . A 6 ARG HD3 . 18022 1 41 . 1 1 6 6 ARG HE H 1 7.256 0.005 . 1 . . . A 6 ARG HE . 18022 1 42 . 1 1 7 7 VAL H H 1 8.297 0.005 . 1 . . . A 7 VAL H . 18022 1 43 . 1 1 7 7 VAL HA H 1 4.033 0.005 . 1 . . . A 7 VAL HA . 18022 1 44 . 1 1 7 7 VAL HB H 1 2.033 0.005 . 1 . . . A 7 VAL HB . 18022 1 45 . 1 1 7 7 VAL HG11 H 1 0.919 0.005 . 2 . . . A 7 VAL HG11 . 18022 1 46 . 1 1 7 7 VAL HG12 H 1 0.919 0.005 . 2 . . . A 7 VAL HG12 . 18022 1 47 . 1 1 7 7 VAL HG13 H 1 0.919 0.005 . 2 . . . A 7 VAL HG13 . 18022 1 48 . 1 1 7 7 VAL HG21 H 1 0.919 0.005 . 2 . . . A 7 VAL HG21 . 18022 1 49 . 1 1 7 7 VAL HG22 H 1 0.919 0.005 . 2 . . . A 7 VAL HG22 . 18022 1 50 . 1 1 7 7 VAL HG23 H 1 0.919 0.005 . 2 . . . A 7 VAL HG23 . 18022 1 51 . 1 1 8 8 LYS H H 1 8.553 0.005 . 1 . . . A 8 LYS H . 18022 1 52 . 1 1 8 8 LYS HA H 1 4.267 0.005 . 1 . . . A 8 LYS HA . 18022 1 53 . 1 1 8 8 LYS HB2 H 1 1.810 0.005 . 2 . . . A 8 LYS HB2 . 18022 1 54 . 1 1 8 8 LYS HB3 H 1 1.750 0.005 . 2 . . . A 8 LYS HB3 . 18022 1 55 . 1 1 8 8 LYS HG2 H 1 1.430 0.005 . 2 . . . A 8 LYS HG2 . 18022 1 56 . 1 1 8 8 LYS HG3 H 1 1.407 0.005 . 2 . . . A 8 LYS HG3 . 18022 1 57 . 1 1 8 8 LYS HD2 H 1 1.666 0.005 . 2 . . . A 8 LYS HD2 . 18022 1 58 . 1 1 8 8 LYS HD3 H 1 1.666 0.005 . 2 . . . A 8 LYS HD3 . 18022 1 59 . 1 1 8 8 LYS HE2 H 1 2.970 0.005 . 2 . . . A 8 LYS HE2 . 18022 1 60 . 1 1 8 8 LYS HE3 H 1 2.970 0.005 . 2 . . . A 8 LYS HE3 . 18022 1 61 . 1 1 9 9 GLY H H 1 8.543 0.005 . 1 . . . A 9 GLY H . 18022 1 62 . 1 1 9 9 GLY HA2 H 1 3.922 0.005 . 2 . . . A 9 GLY HA2 . 18022 1 63 . 1 1 9 9 GLY HA3 H 1 3.973 0.005 . 2 . . . A 9 GLY HA3 . 18022 1 64 . 1 1 10 10 LYS H H 1 8.306 0.005 . 1 . . . A 10 LYS H . 18022 1 65 . 1 1 10 10 LYS HA H 1 4.334 0.005 . 1 . . . A 10 LYS HA . 18022 1 66 . 1 1 10 10 LYS HB2 H 1 1.730 0.005 . 2 . . . A 10 LYS HB2 . 18022 1 67 . 1 1 10 10 LYS HB3 H 1 1.822 0.005 . 2 . . . A 10 LYS HB3 . 18022 1 68 . 1 1 10 10 LYS HG2 H 1 1.433 0.005 . 2 . . . A 10 LYS HG2 . 18022 1 69 . 1 1 10 10 LYS HG3 H 1 1.433 0.005 . 2 . . . A 10 LYS HG3 . 18022 1 70 . 1 1 10 10 LYS HD2 H 1 1.656 0.005 . 2 . . . A 10 LYS HD2 . 18022 1 71 . 1 1 10 10 LYS HD3 H 1 1.656 0.005 . 2 . . . A 10 LYS HD3 . 18022 1 72 . 1 1 10 10 LYS HE2 H 1 2.970 0.005 . 2 . . . A 10 LYS HE2 . 18022 1 73 . 1 1 10 10 LYS HE3 H 1 2.970 0.005 . 2 . . . A 10 LYS HE3 . 18022 1 74 . 1 1 11 11 SER H H 1 8.486 0.005 . 1 . . . A 11 SER H . 18022 1 75 . 1 1 11 11 SER HA H 1 4.430 0.005 . 1 . . . A 11 SER HA . 18022 1 76 . 1 1 11 11 SER HB2 H 1 3.810 0.005 . 2 . . . A 11 SER HB2 . 18022 1 77 . 1 1 11 11 SER HB3 H 1 3.810 0.005 . 2 . . . A 11 SER HB3 . 18022 1 78 . 1 1 12 12 ASP H H 1 8.486 0.005 . 1 . . . A 12 ASP H . 18022 1 79 . 1 1 12 12 ASP HA H 1 4.430 0.005 . 1 . . . A 12 ASP HA . 18022 1 80 . 1 1 12 12 ASP HB2 H 1 2.566 0.005 . 2 . . . A 12 ASP HB2 . 18022 1 81 . 1 1 12 12 ASP HB3 H 1 2.765 0.005 . 2 . . . A 12 ASP HB3 . 18022 1 82 . 1 1 13 13 PRO HA H 1 4.327 0.005 . 1 . . . A 13 PRO HA . 18022 1 83 . 1 1 13 13 PRO HB2 H 1 2.160 0.005 . 2 . . . A 13 PRO HB2 . 18022 1 84 . 1 1 13 13 PRO HB3 H 1 1.918 0.005 . 2 . . . A 13 PRO HB3 . 18022 1 85 . 1 1 13 13 PRO HG2 H 1 1.618 0.005 . 2 . . . A 13 PRO HG2 . 18022 1 86 . 1 1 13 13 PRO HG3 H 1 1.728 0.005 . 2 . . . A 13 PRO HG3 . 18022 1 87 . 1 1 13 13 PRO HD2 H 1 3.811 0.005 . 2 . . . A 13 PRO HD2 . 18022 1 88 . 1 1 13 13 PRO HD3 H 1 3.711 0.005 . 2 . . . A 13 PRO HD3 . 18022 1 89 . 1 1 14 14 TYR H H 1 8.306 0.005 . 1 . . . A 14 TYR H . 18022 1 90 . 1 1 14 14 TYR HA H 1 4.430 0.005 . 1 . . . A 14 TYR HA . 18022 1 91 . 1 1 14 14 TYR HB2 H 1 2.934 0.005 . 2 . . . A 14 TYR HB2 . 18022 1 92 . 1 1 14 14 TYR HB3 H 1 2.934 0.005 . 2 . . . A 14 TYR HB3 . 18022 1 93 . 1 1 14 14 TYR HD1 H 1 7.074 0.005 . 3 . . . A 14 TYR HD1 . 18022 1 94 . 1 1 14 14 TYR HD2 H 1 7.074 0.005 . 3 . . . A 14 TYR HD2 . 18022 1 95 . 1 1 14 14 TYR HE1 H 1 6.784 0.005 . 3 . . . A 14 TYR HE1 . 18022 1 96 . 1 1 14 14 TYR HE2 H 1 6.784 0.005 . 3 . . . A 14 TYR HE2 . 18022 1 97 . 1 1 15 15 HIS H H 1 7.966 0.005 . 1 . . . A 15 HIS H . 18022 1 98 . 1 1 15 15 HIS HA H 1 4.550 0.005 . 1 . . . A 15 HIS HA . 18022 1 99 . 1 1 15 15 HIS HB2 H 1 3.177 0.005 . 2 . . . A 15 HIS HB2 . 18022 1 100 . 1 1 15 15 HIS HB3 H 1 3.034 0.005 . 2 . . . A 15 HIS HB3 . 18022 1 101 . 1 1 15 15 HIS HD2 H 1 7.219 0.005 . 1 . . . A 15 HIS HD2 . 18022 1 102 . 1 1 15 15 HIS HE1 H 1 8.455 0.005 . 1 . . . A 15 HIS HE1 . 18022 1 103 . 1 1 16 16 ALA H H 1 8.401 0.005 . 1 . . . A 16 ALA H . 18022 1 104 . 1 1 16 16 ALA HA H 1 4.297 0.005 . 1 . . . A 16 ALA HA . 18022 1 105 . 1 1 16 16 ALA HB1 H 1 1.385 0.005 . 1 . . . A 16 ALA HB1 . 18022 1 106 . 1 1 16 16 ALA HB2 H 1 1.385 0.005 . 1 . . . A 16 ALA HB2 . 18022 1 107 . 1 1 16 16 ALA HB3 H 1 1.385 0.005 . 1 . . . A 16 ALA HB3 . 18022 1 108 . 1 1 17 17 THR H H 1 8.327 0.005 . 1 . . . A 17 THR H . 18022 1 109 . 1 1 17 17 THR HA H 1 4.364 0.005 . 1 . . . A 17 THR HA . 18022 1 110 . 1 1 17 17 THR HB H 1 4.268 0.005 . 1 . . . A 17 THR HB . 18022 1 111 . 1 1 17 17 THR HG21 H 1 1.200 0.005 . 1 . . . A 17 THR HG21 . 18022 1 112 . 1 1 17 17 THR HG22 H 1 1.200 0.005 . 1 . . . A 17 THR HG22 . 18022 1 113 . 1 1 17 17 THR HG23 H 1 1.200 0.005 . 1 . . . A 17 THR HG23 . 18022 1 114 . 1 1 18 18 SER H H 1 8.410 0.005 . 1 . . . A 18 SER H . 18022 1 115 . 1 1 18 18 SER HA H 1 4.450 0.005 . 1 . . . A 18 SER HA . 18022 1 116 . 1 1 18 18 SER HB2 H 1 3.890 0.005 . 2 . . . A 18 SER HB2 . 18022 1 117 . 1 1 18 18 SER HB3 H 1 3.860 0.005 . 2 . . . A 18 SER HB3 . 18022 1 118 . 1 1 19 19 GLY H H 1 8.524 0.005 . 1 . . . A 19 GLY H . 18022 1 119 . 1 1 19 19 GLY HA2 H 1 3.945 0.005 . 2 . . . A 19 GLY HA2 . 18022 1 120 . 1 1 19 19 GLY HA3 H 1 3.945 0.005 . 2 . . . A 19 GLY HA3 . 18022 1 121 . 1 1 20 20 ALA H H 1 8.190 0.005 . 1 . . . A 20 ALA H . 18022 1 122 . 1 1 20 20 ALA HA H 1 4.279 0.005 . 1 . . . A 20 ALA HA . 18022 1 123 . 1 1 20 20 ALA HB1 H 1 1.356 0.005 . 1 . . . A 20 ALA HB1 . 18022 1 124 . 1 1 20 20 ALA HB2 H 1 1.356 0.005 . 1 . . . A 20 ALA HB2 . 18022 1 125 . 1 1 20 20 ALA HB3 H 1 1.356 0.005 . 1 . . . A 20 ALA HB3 . 18022 1 126 . 1 1 21 21 LEU H H 1 8.358 0.005 . 1 . . . A 21 LEU H . 18022 1 127 . 1 1 21 21 LEU HA H 1 4.357 0.005 . 1 . . . A 21 LEU HA . 18022 1 128 . 1 1 21 21 LEU HB2 H 1 1.626 0.005 . 2 . . . A 21 LEU HB2 . 18022 1 129 . 1 1 21 21 LEU HB3 H 1 1.626 0.005 . 2 . . . A 21 LEU HB3 . 18022 1 130 . 1 1 21 21 LEU HG H 1 1.556 0.005 . 1 . . . A 21 LEU HG . 18022 1 131 . 1 1 21 21 LEU HD11 H 1 0.901 0.005 . 2 . . . A 21 LEU HD11 . 18022 1 132 . 1 1 21 21 LEU HD12 H 1 0.901 0.005 . 2 . . . A 21 LEU HD12 . 18022 1 133 . 1 1 21 21 LEU HD13 H 1 0.901 0.005 . 2 . . . A 21 LEU HD13 . 18022 1 134 . 1 1 21 21 LEU HD21 H 1 0.844 0.005 . 2 . . . A 21 LEU HD21 . 18022 1 135 . 1 1 21 21 LEU HD22 H 1 0.844 0.005 . 2 . . . A 21 LEU HD22 . 18022 1 136 . 1 1 21 21 LEU HD23 H 1 0.844 0.005 . 2 . . . A 21 LEU HD23 . 18022 1 137 . 1 1 22 22 SER H H 1 8.360 0.005 . 1 . . . A 22 SER H . 18022 1 138 . 1 1 22 22 SER HA H 1 4.720 0.005 . 1 . . . A 22 SER HA . 18022 1 139 . 1 1 22 22 SER HB2 H 1 3.780 0.005 . 2 . . . A 22 SER HB2 . 18022 1 140 . 1 1 22 22 SER HB3 H 1 3.840 0.005 . 2 . . . A 22 SER HB3 . 18022 1 141 . 1 1 23 23 PRO HA H 1 4.399 0.005 . 1 . . . A 23 PRO HA . 18022 1 142 . 1 1 23 23 PRO HB2 H 1 2.270 0.005 . 2 . . . A 23 PRO HB2 . 18022 1 143 . 1 1 23 23 PRO HB3 H 1 2.270 0.005 . 2 . . . A 23 PRO HB3 . 18022 1 144 . 1 1 23 23 PRO HG2 H 1 1.903 0.005 . 2 . . . A 23 PRO HG2 . 18022 1 145 . 1 1 23 23 PRO HG3 H 1 1.985 0.005 . 2 . . . A 23 PRO HG3 . 18022 1 146 . 1 1 23 23 PRO HD2 H 1 3.687 0.005 . 2 . . . A 23 PRO HD2 . 18022 1 147 . 1 1 23 23 PRO HD3 H 1 3.781 0.005 . 2 . . . A 23 PRO HD3 . 18022 1 148 . 1 1 24 24 ALA H H 1 8.455 0.005 . 1 . . . A 24 ALA H . 18022 1 149 . 1 1 24 24 ALA HA H 1 4.265 0.005 . 1 . . . A 24 ALA HA . 18022 1 150 . 1 1 24 24 ALA HB1 H 1 1.375 0.005 . 1 . . . A 24 ALA HB1 . 18022 1 151 . 1 1 24 24 ALA HB2 H 1 1.375 0.005 . 1 . . . A 24 ALA HB2 . 18022 1 152 . 1 1 24 24 ALA HB3 H 1 1.375 0.005 . 1 . . . A 24 ALA HB3 . 18022 1 153 . 1 1 25 25 LYS H H 1 8.426 0.005 . 1 . . . A 25 LYS H . 18022 1 154 . 1 1 25 25 LYS HA H 1 4.317 0.005 . 1 . . . A 25 LYS HA . 18022 1 155 . 1 1 25 25 LYS HB2 H 1 1.723 0.005 . 2 . . . A 25 LYS HB2 . 18022 1 156 . 1 1 25 25 LYS HB3 H 1 1.840 0.005 . 2 . . . A 25 LYS HB3 . 18022 1 157 . 1 1 25 25 LYS HG2 H 1 1.427 0.005 . 2 . . . A 25 LYS HG2 . 18022 1 158 . 1 1 25 25 LYS HG3 H 1 1.427 0.005 . 2 . . . A 25 LYS HG3 . 18022 1 159 . 1 1 25 25 LYS HD2 H 1 1.656 0.005 . 2 . . . A 25 LYS HD2 . 18022 1 160 . 1 1 25 25 LYS HD3 H 1 1.656 0.005 . 2 . . . A 25 LYS HD3 . 18022 1 161 . 1 1 26 26 ASP H H 1 8.029 0.005 . 1 . . . A 26 ASP H . 18022 1 162 . 1 1 26 26 ASP HA H 1 4.347 0.005 . 1 . . . A 26 ASP HA . 18022 1 163 . 1 1 26 26 ASP HB2 H 1 2.645 0.005 . 2 . . . A 26 ASP HB2 . 18022 1 164 . 1 1 26 26 ASP HB3 H 1 2.546 0.005 . 2 . . . A 26 ASP HB3 . 18022 1 stop_ save_