data_7326 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7326 _Entry.Title ; Homonuclear NMR Assignment of the Pheromone En-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-06 _Entry.Accession_date 2006-11-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 William Placzek . J. . 7326 2 Touraj Etezady-Esfarjani . . . 7326 3 Torsten Herrmann . . . 7326 4 Wolfgang Peti . . . 7326 5 Kurt Wuthrich . . . 7326 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7326 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 7326 '1H chemical shifts' 286 7326 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 . . 2008-07-17 2006-11-06 update BMRB 'complete entry citation' 7326 1 . . 2007-09-17 2006-11-06 original author 'original release' 7326 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NSV 'BMRB Entry Tracking System' 7326 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7326 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17701553 _Citation.Full_citation . _Citation.Title ; Cold-adapted signal proteins: NMR structures of pheromones from the Antarctic ciliate Euplotes nobilii. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'IUBMB Life' _Citation.Journal_name_full . _Citation.Journal_volume 59 _Citation.Journal_issue 8-9 _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 578 _Citation.Page_last 585 _Citation.Year 2007 _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 William Placzek . J. . 7326 1 2 Touraj Etezady-Esfarjani . . . 7326 1 3 Torsten Herrmann . . . 7326 1 4 Bill Pedrini . . . 7326 1 5 Wolfgang Peti . . . 7326 1 6 Claudio Alimenti . . . 7326 1 7 Pierangelo Luporini . . . 7326 1 8 Kurt Wuthrich . . . 7326 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'disulfide-bond identification' 7326 1 'Euplotes nobiii' 7326 1 'mating-type recognition' 7326 1 'NMR structure' 7326 1 pheromone 7326 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7326 _Assembly.ID 1 _Assembly.Name 'En-1 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 5630.1 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7326 1 stop_ 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 'En-1 monomer' 1 $En-1 . . yes native no no . . . 7326 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide SING . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 7326 1 2 disulfide SING . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 7326 1 3 disulfide SING . 1 . 1 CYS 34 34 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . 7326 1 4 disulfide SING . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . 7326 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_En-1 _Entity.Sf_category entity _Entity.Sf_framecode En-1 _Entity.Entry_ID 7326 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name En-1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details protein _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NPEDWFTPDTCAYGDSNTAW TTCTTPGQTCYTCCSSCFDV VGEQACQMSAQC ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5630.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 16062 . En-1 . . . . . 100.00 52 100.00 100.00 6.82e-28 . . . . 7326 1 2 no PDB 2KC6 . "Nmr Solution Structure Of The Pheromone En-1 Of Euplotes Nobilii At -1.5 C" . . . . . 100.00 52 100.00 100.00 6.82e-28 . . . . 7326 1 3 no PDB 2NSV . "Nmr Solution Structure Of The Pheromone En-1" . . . . . 100.00 52 100.00 100.00 6.82e-28 . . . . 7326 1 4 no GB ACQ66088 . "En-1 pheromone precursor [Euplotes nobilii]" . . . . . 100.00 83 100.00 100.00 2.29e-29 . . . . 7326 1 5 no SP P83441 . "RecName: Full=Mating pheromone En-1 [Euplotes nobilii]" . . . . . 100.00 52 100.00 100.00 6.82e-28 . . . . 7326 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID pheromone 7326 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 . ASN . 7326 1 2 . PRO . 7326 1 3 . GLU . 7326 1 4 . ASP . 7326 1 5 . TRP . 7326 1 6 . PHE . 7326 1 7 . THR . 7326 1 8 . PRO . 7326 1 9 . ASP . 7326 1 10 . THR . 7326 1 11 . CYS . 7326 1 12 . ALA . 7326 1 13 . TYR . 7326 1 14 . GLY . 7326 1 15 . ASP . 7326 1 16 . SER . 7326 1 17 . ASN . 7326 1 18 . THR . 7326 1 19 . ALA . 7326 1 20 . TRP . 7326 1 21 . THR . 7326 1 22 . THR . 7326 1 23 . CYS . 7326 1 24 . THR . 7326 1 25 . THR . 7326 1 26 . PRO . 7326 1 27 . GLY . 7326 1 28 . GLN . 7326 1 29 . THR . 7326 1 30 . CYS . 7326 1 31 . TYR . 7326 1 32 . THR . 7326 1 33 . CYS . 7326 1 34 . CYS . 7326 1 35 . SER . 7326 1 36 . SER . 7326 1 37 . CYS . 7326 1 38 . PHE . 7326 1 39 . ASP . 7326 1 40 . VAL . 7326 1 41 . VAL . 7326 1 42 . GLY . 7326 1 43 . GLU . 7326 1 44 . GLN . 7326 1 45 . ALA . 7326 1 46 . CYS . 7326 1 47 . GLN . 7326 1 48 . MET . 7326 1 49 . SER . 7326 1 50 . ALA . 7326 1 51 . GLN . 7326 1 52 . CYS . 7326 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASN 1 1 7326 1 . PRO 2 2 7326 1 . GLU 3 3 7326 1 . ASP 4 4 7326 1 . TRP 5 5 7326 1 . PHE 6 6 7326 1 . THR 7 7 7326 1 . PRO 8 8 7326 1 . ASP 9 9 7326 1 . THR 10 10 7326 1 . CYS 11 11 7326 1 . ALA 12 12 7326 1 . TYR 13 13 7326 1 . GLY 14 14 7326 1 . ASP 15 15 7326 1 . SER 16 16 7326 1 . ASN 17 17 7326 1 . THR 18 18 7326 1 . ALA 19 19 7326 1 . TRP 20 20 7326 1 . THR 21 21 7326 1 . THR 22 22 7326 1 . CYS 23 23 7326 1 . THR 24 24 7326 1 . THR 25 25 7326 1 . PRO 26 26 7326 1 . GLY 27 27 7326 1 . GLN 28 28 7326 1 . THR 29 29 7326 1 . CYS 30 30 7326 1 . TYR 31 31 7326 1 . THR 32 32 7326 1 . CYS 33 33 7326 1 . CYS 34 34 7326 1 . SER 35 35 7326 1 . SER 36 36 7326 1 . CYS 37 37 7326 1 . PHE 38 38 7326 1 . ASP 39 39 7326 1 . VAL 40 40 7326 1 . VAL 41 41 7326 1 . GLY 42 42 7326 1 . GLU 43 43 7326 1 . GLN 44 44 7326 1 . ALA 45 45 7326 1 . CYS 46 46 7326 1 . GLN 47 47 7326 1 . MET 48 48 7326 1 . SER 49 49 7326 1 . ALA 50 50 7326 1 . GLN 51 51 7326 1 . CYS 52 52 7326 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 7326 _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 $En-1 . 184062 . yes . 'Euplotes nobilii' . . Eukaryota Alveolata Euplotes nobilii . . . . . . . . . . . . . . . . . . . . . 7326 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 7326 _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 $En-1 . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7326 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7326 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 En-1 [U-13C] . . 1 $En-1 . protein 0.9 0.9 0.85 mM 0.05 . . . 7326 1 2 'Sodium Phosphate' . . . . . . buffer 20 19 21 mM 1 . . . 7326 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7326 _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' 20 1 mM 7326 1 pH 6.0 0.2 pH 7326 1 temperature 298 . K 7326 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 7326 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7326 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7326 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7326 1 2 '2D COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7326 1 3 '2D natural abundance [13C, 1H]- HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7326 1 4 '2D NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7326 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7326 _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 0.0 indirect na 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 7326 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 7326 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7326 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7326 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 2 2 PRO HA H 1 3.929 0.002 . . . . . . 2 PRO HA . 7326 1 2 . 1 1 2 2 PRO HB2 H 1 2.185 0.002 . . . . . . 2 PRO HB2 . 7326 1 3 . 1 1 2 2 PRO HB3 H 1 1.736 0.002 . . . . . . 2 PRO HB3 . 7326 1 4 . 1 1 2 2 PRO HG2 H 1 1.239 0.002 . . . . . . 2 PRO HG2 . 7326 1 5 . 1 1 2 2 PRO HG3 H 1 0.510 0.002 . . . . . . 2 PRO HG3 . 7326 1 6 . 1 1 2 2 PRO HD2 H 1 3.107 0.002 . . . . . . 2 PRO HD2 . 7326 1 7 . 1 1 2 2 PRO HD3 H 1 2.849 0.002 . . . . . . 2 PRO HD3 . 7326 1 8 . 1 1 3 3 GLU H H 1 8.467 0.002 . . . . . . 3 GLU HN . 7326 1 9 . 1 1 3 3 GLU HA H 1 4.034 0.002 . . . . . . 3 GLU HA . 7326 1 10 . 1 1 3 3 GLU HB2 H 1 1.863 0.002 . . . . . . 3 GLU HB . 7326 1 11 . 1 1 3 3 GLU HB3 H 1 1.863 0.002 . . . . . . 3 GLU HB . 7326 1 12 . 1 1 3 3 GLU HG2 H 1 2.231 0.002 . . . . . . 3 GLU HG2 . 7326 1 13 . 1 1 3 3 GLU HG3 H 1 2.163 0.002 . . . . . . 3 GLU HG3 . 7326 1 14 . 1 1 3 3 GLU CA C 13 58.941 0.300 . . . . . . 3 GLU CA . 7326 1 15 . 1 1 4 4 ASP H H 1 7.384 0.002 . . . . . . 4 ASP HN . 7326 1 16 . 1 1 4 4 ASP HA H 1 4.372 0.002 . . . . . . 4 ASP HA . 7326 1 17 . 1 1 4 4 ASP HB2 H 1 2.491 0.002 . . . . . . 4 ASP HB2 . 7326 1 18 . 1 1 4 4 ASP HB3 H 1 1.823 0.002 . . . . . . 4 ASP HB3 . 7326 1 19 . 1 1 4 4 ASP CA C 13 55.841 0.300 . . . . . . 4 ASP CA . 7326 1 20 . 1 1 5 5 TRP H H 1 7.213 0.002 . . . . . . 5 TRP HN . 7326 1 21 . 1 1 5 5 TRP HA H 1 5.301 0.002 . . . . . . 5 TRP HA . 7326 1 22 . 1 1 5 5 TRP HB2 H 1 3.777 0.002 . . . . . . 5 TRP HB2 . 7326 1 23 . 1 1 5 5 TRP HB3 H 1 3.475 0.002 . . . . . . 5 TRP HB3 . 7326 1 24 . 1 1 5 5 TRP HD1 H 1 7.510 0.002 . . . . . . 5 TRP HD1 . 7326 1 25 . 1 1 5 5 TRP HE1 H 1 10.286 0.002 . . . . . . 5 TRP HE1 . 7326 1 26 . 1 1 5 5 TRP HE3 H 1 6.469 0.002 . . . . . . 5 TRP HE3 . 7326 1 27 . 1 1 5 5 TRP HZ2 H 1 7.343 0.002 . . . . . . 5 TRP HZ2 . 7326 1 28 . 1 1 5 5 TRP HZ3 H 1 6.927 0.002 . . . . . . 5 TRP HZ3 . 7326 1 29 . 1 1 5 5 TRP HH2 H 1 6.946 0.002 . . . . . . 5 TRP HH2 . 7326 1 30 . 1 1 5 5 TRP CA C 13 54.979 0.300 . . . . . . 5 TRP CA . 7326 1 31 . 1 1 6 6 PHE H H 1 7.537 0.002 . . . . . . 6 PHE HN . 7326 1 32 . 1 1 6 6 PHE HA H 1 5.081 0.002 . . . . . . 6 PHE HA . 7326 1 33 . 1 1 6 6 PHE HB2 H 1 3.686 0.002 . . . . . . 6 PHE HB2 . 7326 1 34 . 1 1 6 6 PHE HB3 H 1 3.120 0.002 . . . . . . 6 PHE HB3 . 7326 1 35 . 1 1 6 6 PHE HD1 H 1 7.337 0.002 . . . . . . 6 PHE HD . 7326 1 36 . 1 1 6 6 PHE HD2 H 1 7.337 0.002 . . . . . . 6 PHE HD . 7326 1 37 . 1 1 6 6 PHE HE1 H 1 7.443 0.002 . . . . . . 6 PHE HE . 7326 1 38 . 1 1 6 6 PHE HE2 H 1 7.443 0.002 . . . . . . 6 PHE HE . 7326 1 39 . 1 1 6 6 PHE HZ H 1 7.054 0.002 . . . . . . 6 PHE HZ . 7326 1 40 . 1 1 6 6 PHE CA C 13 56.899 0.300 . . . . . . 6 PHE CA . 7326 1 41 . 1 1 7 7 THR H H 1 7.968 0.002 . . . . . . 7 THR HN . 7326 1 42 . 1 1 7 7 THR HA H 1 4.584 0.002 . . . . . . 7 THR HA . 7326 1 43 . 1 1 7 7 THR HB H 1 4.106 0.002 . . . . . . 7 THR HB . 7326 1 44 . 1 1 7 7 THR HG21 H 1 0.972 0.002 . . . . . . 7 THR HG2 . 7326 1 45 . 1 1 7 7 THR HG22 H 1 0.972 0.002 . . . . . . 7 THR HG2 . 7326 1 46 . 1 1 7 7 THR HG23 H 1 0.972 0.002 . . . . . . 7 THR HG2 . 7326 1 47 . 1 1 7 7 THR CG2 C 13 19.262 0.300 . . . . . . 7 THR CG2 . 7326 1 48 . 1 1 8 8 PRO HA H 1 3.288 0.002 . . . . . . 8 PRO HA . 7326 1 49 . 1 1 8 8 PRO HB2 H 1 2.128 0.002 . . . . . . 8 PRO HB . 7326 1 50 . 1 1 8 8 PRO HB3 H 1 2.128 0.002 . . . . . . 8 PRO HB . 7326 1 51 . 1 1 8 8 PRO HG2 H 1 1.922 0.002 . . . . . . 8 PRO HG2 . 7326 1 52 . 1 1 8 8 PRO HG3 H 1 1.823 0.002 . . . . . . 8 PRO HG3 . 7326 1 53 . 1 1 8 8 PRO HD2 H 1 3.643 0.002 . . . . . . 8 PRO HD2 . 7326 1 54 . 1 1 8 8 PRO HD3 H 1 2.711 0.002 . . . . . . 8 PRO HD3 . 7326 1 55 . 1 1 9 9 ASP H H 1 8.496 0.002 . . . . . . 9 ASP HN . 7326 1 56 . 1 1 9 9 ASP HA H 1 4.205 0.002 . . . . . . 9 ASP HA . 7326 1 57 . 1 1 9 9 ASP HB2 H 1 2.626 0.002 . . . . . . 9 ASP HB2 . 7326 1 58 . 1 1 9 9 ASP HB3 H 1 2.563 0.002 . . . . . . 9 ASP HB3 . 7326 1 59 . 1 1 9 9 ASP CA C 13 57.410 0.300 . . . . . . 9 ASP CA . 7326 1 60 . 1 1 10 10 THR H H 1 6.892 0.002 . . . . . . 10 THR HN . 7326 1 61 . 1 1 10 10 THR HA H 1 4.343 0.002 . . . . . . 10 THR HA . 7326 1 62 . 1 1 10 10 THR HB H 1 4.530 0.002 . . . . . . 10 THR HB . 7326 1 63 . 1 1 10 10 THR HG21 H 1 1.035 0.002 . . . . . . 10 THR HG2 . 7326 1 64 . 1 1 10 10 THR HG22 H 1 1.035 0.002 . . . . . . 10 THR HG2 . 7326 1 65 . 1 1 10 10 THR HG23 H 1 1.035 0.002 . . . . . . 10 THR HG2 . 7326 1 66 . 1 1 10 10 THR CA C 13 60.087 0.300 . . . . . . 10 THR CA . 7326 1 67 . 1 1 10 10 THR CG2 C 13 21.260 0.300 . . . . . . 10 THR CG2 . 7326 1 68 . 1 1 11 11 CYS H H 1 7.095 0.002 . . . . . . 11 CYS HN . 7326 1 69 . 1 1 11 11 CYS HA H 1 4.506 0.002 . . . . . . 11 CYS HA . 7326 1 70 . 1 1 11 11 CYS HB2 H 1 3.396 0.002 . . . . . . 11 CYS HB2 . 7326 1 71 . 1 1 11 11 CYS HB3 H 1 2.856 0.002 . . . . . . 11 CYS HB3 . 7326 1 72 . 1 1 12 12 ALA H H 1 8.599 0.002 . . . . . . 12 ALA HN . 7326 1 73 . 1 1 12 12 ALA HA H 1 3.872 0.002 . . . . . . 12 ALA HA . 7326 1 74 . 1 1 12 12 ALA HB1 H 1 0.705 0.002 . . . . . . 12 ALA HB . 7326 1 75 . 1 1 12 12 ALA HB2 H 1 0.705 0.002 . . . . . . 12 ALA HB . 7326 1 76 . 1 1 12 12 ALA HB3 H 1 0.705 0.002 . . . . . . 12 ALA HB . 7326 1 77 . 1 1 12 12 ALA CA C 13 53.413 0.300 . . . . . . 12 ALA CA . 7326 1 78 . 1 1 12 12 ALA CB C 13 18.093 0.300 . . . . . . 12 ALA CB . 7326 1 79 . 1 1 13 13 TYR H H 1 7.408 0.002 . . . . . . 13 TYR HN . 7326 1 80 . 1 1 13 13 TYR HA H 1 4.775 0.002 . . . . . . 13 TYR HA . 7326 1 81 . 1 1 13 13 TYR HB2 H 1 3.234 0.002 . . . . . . 13 TYR HB2 . 7326 1 82 . 1 1 13 13 TYR HB3 H 1 2.641 0.002 . . . . . . 13 TYR HB3 . 7326 1 83 . 1 1 13 13 TYR HD1 H 1 7.103 0.002 . . . . . . 13 TYR HD . 7326 1 84 . 1 1 13 13 TYR HD2 H 1 7.103 0.002 . . . . . . 13 TYR HD . 7326 1 85 . 1 1 13 13 TYR HE1 H 1 6.982 0.002 . . . . . . 13 TYR HE . 7326 1 86 . 1 1 13 13 TYR HE2 H 1 6.982 0.002 . . . . . . 13 TYR HE . 7326 1 87 . 1 1 14 14 GLY H H 1 8.758 0.002 . . . . . . 14 GLY HN . 7326 1 88 . 1 1 14 14 GLY HA2 H 1 4.131 0.002 . . . . . . 14 GLY HA1 . 7326 1 89 . 1 1 14 14 GLY HA3 H 1 3.905 0.002 . . . . . . 14 GLY HA2 . 7326 1 90 . 1 1 14 14 GLY CA C 13 46.415 0.300 . . . . . . 14 GLY CA . 7326 1 91 . 1 1 15 15 ASP H H 1 7.249 0.002 . . . . . . 15 ASP HN . 7326 1 92 . 1 1 15 15 ASP HA H 1 4.740 0.002 . . . . . . 15 ASP HA . 7326 1 93 . 1 1 15 15 ASP HB2 H 1 2.740 0.002 . . . . . . 15 ASP HB2 . 7326 1 94 . 1 1 15 15 ASP HB3 H 1 2.636 0.002 . . . . . . 15 ASP HB3 . 7326 1 95 . 1 1 16 16 SER H H 1 8.536 0.002 . . . . . . 16 SER HN . 7326 1 96 . 1 1 16 16 SER HA H 1 2.970 0.002 . . . . . . 16 SER HA . 7326 1 97 . 1 1 16 16 SER HB2 H 1 3.234 0.002 . . . . . . 16 SER HB . 7326 1 98 . 1 1 16 16 SER HB3 H 1 3.234 0.002 . . . . . . 16 SER HB . 7326 1 99 . 1 1 16 16 SER CA C 13 61.557 0.300 . . . . . . 16 SER CA . 7326 1 100 . 1 1 17 17 ASN H H 1 8.155 0.002 . . . . . . 17 ASN HN . 7326 1 101 . 1 1 17 17 ASN HA H 1 4.621 0.002 . . . . . . 17 ASN HA . 7326 1 102 . 1 1 17 17 ASN HB2 H 1 2.805 0.002 . . . . . . 17 ASN HB . 7326 1 103 . 1 1 17 17 ASN HB3 H 1 2.805 0.002 . . . . . . 17 ASN HB . 7326 1 104 . 1 1 18 18 THR H H 1 9.022 0.002 . . . . . . 18 THR HN . 7326 1 105 . 1 1 18 18 THR HA H 1 3.827 0.002 . . . . . . 18 THR HA . 7326 1 106 . 1 1 18 18 THR HB H 1 3.918 0.002 . . . . . . 18 THR HB . 7326 1 107 . 1 1 18 18 THR HG21 H 1 1.145 0.002 . . . . . . 18 THR HG2 . 7326 1 108 . 1 1 18 18 THR HG22 H 1 1.145 0.002 . . . . . . 18 THR HG2 . 7326 1 109 . 1 1 18 18 THR HG23 H 1 1.145 0.002 . . . . . . 18 THR HG2 . 7326 1 110 . 1 1 18 18 THR CA C 13 66.360 0.300 . . . . . . 18 THR CA . 7326 1 111 . 1 1 18 18 THR CG2 C 13 21.928 0.300 . . . . . . 18 THR CG2 . 7326 1 112 . 1 1 19 19 ALA H H 1 8.405 0.002 . . . . . . 19 ALA HN . 7326 1 113 . 1 1 19 19 ALA HA H 1 3.991 0.002 . . . . . . 19 ALA HA . 7326 1 114 . 1 1 19 19 ALA HB1 H 1 1.705 0.002 . . . . . . 19 ALA HB . 7326 1 115 . 1 1 19 19 ALA HB2 H 1 1.705 0.002 . . . . . . 19 ALA HB . 7326 1 116 . 1 1 19 19 ALA HB3 H 1 1.705 0.002 . . . . . . 19 ALA HB . 7326 1 117 . 1 1 19 19 ALA CA C 13 55.507 0.300 . . . . . . 19 ALA CA . 7326 1 118 . 1 1 19 19 ALA CB C 13 19.819 0.300 . . . . . . 19 ALA CB . 7326 1 119 . 1 1 20 20 TRP H H 1 8.893 0.002 . . . . . . 20 TRP HN . 7326 1 120 . 1 1 20 20 TRP HA H 1 4.079 0.002 . . . . . . 20 TRP HA . 7326 1 121 . 1 1 20 20 TRP HB2 H 1 3.435 0.002 . . . . . . 20 TRP HB . 7326 1 122 . 1 1 20 20 TRP HB3 H 1 3.435 0.002 . . . . . . 20 TRP HB . 7326 1 123 . 1 1 20 20 TRP HD1 H 1 7.025 0.002 . . . . . . 20 TRP HD1 . 7326 1 124 . 1 1 20 20 TRP HE1 H 1 10.108 0.002 . . . . . . 20 TRP HE1 . 7326 1 125 . 1 1 20 20 TRP HE3 H 1 6.657 0.002 . . . . . . 20 TRP HE3 . 7326 1 126 . 1 1 20 20 TRP HZ2 H 1 7.425 0.002 . . . . . . 20 TRP HZ2 . 7326 1 127 . 1 1 20 20 TRP HZ3 H 1 6.357 0.002 . . . . . . 20 TRP HZ3 . 7326 1 128 . 1 1 20 20 TRP HH2 H 1 6.717 0.002 . . . . . . 20 TRP HH2 . 7326 1 129 . 1 1 20 20 TRP CA C 13 61.526 0.300 . . . . . . 20 TRP CA . 7326 1 130 . 1 1 21 21 THR H H 1 8.475 0.002 . . . . . . 21 THR HN . 7326 1 131 . 1 1 21 21 THR HA H 1 3.617 0.002 . . . . . . 21 THR HA . 7326 1 132 . 1 1 21 21 THR HB H 1 4.103 0.002 . . . . . . 21 THR HB . 7326 1 133 . 1 1 21 21 THR HG21 H 1 1.222 0.002 . . . . . . 21 THR HG2 . 7326 1 134 . 1 1 21 21 THR HG22 H 1 1.222 0.002 . . . . . . 21 THR HG2 . 7326 1 135 . 1 1 21 21 THR HG23 H 1 1.222 0.002 . . . . . . 21 THR HG2 . 7326 1 136 . 1 1 21 21 THR CA C 13 66.762 0.300 . . . . . . 21 THR CA . 7326 1 137 . 1 1 21 21 THR CG2 C 13 21.757 0.300 . . . . . . 21 THR CG2 . 7326 1 138 . 1 1 22 22 THR H H 1 8.373 0.002 . . . . . . 22 THR HN . 7326 1 139 . 1 1 22 22 THR HA H 1 3.580 0.002 . . . . . . 22 THR HA . 7326 1 140 . 1 1 22 22 THR HB H 1 3.443 0.002 . . . . . . 22 THR HB . 7326 1 141 . 1 1 22 22 THR HG21 H 1 0.749 0.002 . . . . . . 22 THR HG2 . 7326 1 142 . 1 1 22 22 THR HG22 H 1 0.749 0.002 . . . . . . 22 THR HG2 . 7326 1 143 . 1 1 22 22 THR HG23 H 1 0.749 0.002 . . . . . . 22 THR HG2 . 7326 1 144 . 1 1 22 22 THR CA C 13 67.110 0.300 . . . . . . 22 THR CA . 7326 1 145 . 1 1 22 22 THR CG2 C 13 21.351 0.300 . . . . . . 22 THR CG2 . 7326 1 146 . 1 1 23 23 CYS H H 1 8.231 0.002 . . . . . . 23 CYS HN . 7326 1 147 . 1 1 23 23 CYS HA H 1 4.314 0.002 . . . . . . 23 CYS HA . 7326 1 148 . 1 1 23 23 CYS HB2 H 1 3.196 0.002 . . . . . . 23 CYS HB2 . 7326 1 149 . 1 1 23 23 CYS HB3 H 1 2.758 0.002 . . . . . . 23 CYS HB3 . 7326 1 150 . 1 1 23 23 CYS CA C 13 57.591 0.300 . . . . . . 23 CYS CA . 7326 1 151 . 1 1 24 24 THR H H 1 7.121 0.002 . . . . . . 24 THR HN . 7326 1 152 . 1 1 24 24 THR HA H 1 4.384 0.002 . . . . . . 24 THR HA . 7326 1 153 . 1 1 24 24 THR HB H 1 4.135 0.002 . . . . . . 24 THR HB . 7326 1 154 . 1 1 24 24 THR HG21 H 1 0.264 0.002 . . . . . . 24 THR HG2 . 7326 1 155 . 1 1 24 24 THR HG22 H 1 0.264 0.002 . . . . . . 24 THR HG2 . 7326 1 156 . 1 1 24 24 THR HG23 H 1 0.264 0.002 . . . . . . 24 THR HG2 . 7326 1 157 . 1 1 24 24 THR CA C 13 60.645 0.300 . . . . . . 24 THR CA . 7326 1 158 . 1 1 24 24 THR CG2 C 13 21.048 0.300 . . . . . . 24 THR CG2 . 7326 1 159 . 1 1 25 25 THR H H 1 7.132 0.002 . . . . . . 25 THR HN . 7326 1 160 . 1 1 25 25 THR HA H 1 5.095 0.002 . . . . . . 25 THR HA . 7326 1 161 . 1 1 25 25 THR HB H 1 4.254 0.002 . . . . . . 25 THR HB . 7326 1 162 . 1 1 25 25 THR HG21 H 1 1.295 0.002 . . . . . . 25 THR HG2 . 7326 1 163 . 1 1 25 25 THR HG22 H 1 1.295 0.002 . . . . . . 25 THR HG2 . 7326 1 164 . 1 1 25 25 THR HG23 H 1 1.295 0.002 . . . . . . 25 THR HG2 . 7326 1 165 . 1 1 25 25 THR CA C 13 59.257 0.300 . . . . . . 25 THR CA . 7326 1 166 . 1 1 25 25 THR CG2 C 13 21.277 0.300 . . . . . . 25 THR CG2 . 7326 1 167 . 1 1 26 26 PRO HA H 1 4.483 0.002 . . . . . . 26 PRO HA . 7326 1 168 . 1 1 26 26 PRO HB2 H 1 2.293 0.002 . . . . . . 26 PRO HB2 . 7326 1 169 . 1 1 26 26 PRO HB3 H 1 1.833 0.002 . . . . . . 26 PRO HB3 . 7326 1 170 . 1 1 26 26 PRO HG2 H 1 2.093 0.002 . . . . . . 26 PRO HG . 7326 1 171 . 1 1 26 26 PRO HG3 H 1 2.093 0.002 . . . . . . 26 PRO HG . 7326 1 172 . 1 1 26 26 PRO HD2 H 1 4.124 0.002 . . . . . . 26 PRO HD2 . 7326 1 173 . 1 1 26 26 PRO HD3 H 1 3.565 0.002 . . . . . . 26 PRO HD3 . 7326 1 174 . 1 1 27 27 GLY H H 1 8.871 0.002 . . . . . . 27 GLY HN . 7326 1 175 . 1 1 27 27 GLY HA2 H 1 4.527 0.002 . . . . . . 27 GLY HA1 . 7326 1 176 . 1 1 27 27 GLY HA3 H 1 3.892 0.002 . . . . . . 27 GLY HA2 . 7326 1 177 . 1 1 28 28 GLN H H 1 8.743 0.002 . . . . . . 28 GLN HN . 7326 1 178 . 1 1 28 28 GLN HA H 1 4.121 0.002 . . . . . . 28 GLN HA . 7326 1 179 . 1 1 28 28 GLN HB2 H 1 2.157 0.002 . . . . . . 28 GLN HB . 7326 1 180 . 1 1 28 28 GLN HB3 H 1 2.157 0.002 . . . . . . 28 GLN HB . 7326 1 181 . 1 1 28 28 GLN HG2 H 1 2.486 0.002 . . . . . . 28 GLN HG . 7326 1 182 . 1 1 28 28 GLN HG3 H 1 2.486 0.002 . . . . . . 28 GLN HG . 7326 1 183 . 1 1 28 28 GLN CA C 13 59.087 0.300 . . . . . . 28 GLN CA . 7326 1 184 . 1 1 29 29 THR H H 1 8.370 0.002 . . . . . . 29 THR HN . 7326 1 185 . 1 1 29 29 THR HA H 1 4.453 0.002 . . . . . . 29 THR HA . 7326 1 186 . 1 1 29 29 THR HB H 1 4.532 0.002 . . . . . . 29 THR HB . 7326 1 187 . 1 1 29 29 THR HG21 H 1 1.136 0.002 . . . . . . 29 THR HG2 . 7326 1 188 . 1 1 29 29 THR HG22 H 1 1.136 0.002 . . . . . . 29 THR HG2 . 7326 1 189 . 1 1 29 29 THR HG23 H 1 1.136 0.002 . . . . . . 29 THR HG2 . 7326 1 190 . 1 1 29 29 THR CA C 13 60.111 0.300 . . . . . . 29 THR CA . 7326 1 191 . 1 1 29 29 THR CG2 C 13 21.935 0.300 . . . . . . 29 THR CG2 . 7326 1 192 . 1 1 30 30 CYS H H 1 6.939 0.002 . . . . . . 30 CYS HN . 7326 1 193 . 1 1 30 30 CYS HA H 1 3.783 0.002 . . . . . . 30 CYS HA . 7326 1 194 . 1 1 30 30 CYS HB2 H 1 3.687 0.002 . . . . . . 30 CYS HB2 . 7326 1 195 . 1 1 30 30 CYS HB3 H 1 2.916 0.002 . . . . . . 30 CYS HB3 . 7326 1 196 . 1 1 30 30 CYS CA C 13 60.608 0.300 . . . . . . 30 CYS CA . 7326 1 197 . 1 1 31 31 TYR H H 1 9.624 0.002 . . . . . . 31 TYR HN . 7326 1 198 . 1 1 31 31 TYR HA H 1 3.748 0.002 . . . . . . 31 TYR HA . 7326 1 199 . 1 1 31 31 TYR HB2 H 1 3.235 0.002 . . . . . . 31 TYR HB . 7326 1 200 . 1 1 31 31 TYR HB3 H 1 3.235 0.002 . . . . . . 31 TYR HB . 7326 1 201 . 1 1 31 31 TYR HD1 H 1 6.995 0.002 . . . . . . 31 TYR HD . 7326 1 202 . 1 1 31 31 TYR HD2 H 1 6.995 0.002 . . . . . . 31 TYR HD . 7326 1 203 . 1 1 31 31 TYR HE1 H 1 6.820 0.002 . . . . . . 31 TYR HE . 7326 1 204 . 1 1 31 31 TYR HE2 H 1 6.820 0.002 . . . . . . 31 TYR HE . 7326 1 205 . 1 1 31 31 TYR CA C 13 64.703 0.300 . . . . . . 31 TYR CA . 7326 1 206 . 1 1 32 32 THR H H 1 9.625 0.002 . . . . . . 32 THR HN . 7326 1 207 . 1 1 32 32 THR HA H 1 4.015 0.002 . . . . . . 32 THR HA . 7326 1 208 . 1 1 32 32 THR HB H 1 4.050 0.002 . . . . . . 32 THR HB . 7326 1 209 . 1 1 32 32 THR HG21 H 1 1.368 0.002 . . . . . . 32 THR HG2 . 7326 1 210 . 1 1 32 32 THR HG22 H 1 1.368 0.002 . . . . . . 32 THR HG2 . 7326 1 211 . 1 1 32 32 THR HG23 H 1 1.368 0.002 . . . . . . 32 THR HG2 . 7326 1 212 . 1 1 32 32 THR CA C 13 66.499 0.300 . . . . . . 32 THR CA . 7326 1 213 . 1 1 32 32 THR CG2 C 13 22.251 0.300 . . . . . . 32 THR CG2 . 7326 1 214 . 1 1 33 33 CYS H H 1 8.711 0.002 . . . . . . 33 CYS HN . 7326 1 215 . 1 1 33 33 CYS HA H 1 4.919 0.002 . . . . . . 33 CYS HA . 7326 1 216 . 1 1 33 33 CYS HB2 H 1 3.973 0.002 . . . . . . 33 CYS HB2 . 7326 1 217 . 1 1 33 33 CYS HB3 H 1 3.333 0.002 . . . . . . 33 CYS HB3 . 7326 1 218 . 1 1 33 33 CYS CA C 13 56.405 0.300 . . . . . . 33 CYS CA . 7326 1 219 . 1 1 34 34 CYS H H 1 8.057 0.002 . . . . . . 34 CYS HN . 7326 1 220 . 1 1 34 34 CYS HA H 1 4.658 0.002 . . . . . . 34 CYS HA . 7326 1 221 . 1 1 34 34 CYS HB2 H 1 3.164 0.002 . . . . . . 34 CYS HB2 . 7326 1 222 . 1 1 34 34 CYS HB3 H 1 2.916 0.002 . . . . . . 34 CYS HB3 . 7326 1 223 . 1 1 35 35 SER H H 1 7.412 0.002 . . . . . . 35 SER HN . 7326 1 224 . 1 1 35 35 SER HA H 1 4.390 0.002 . . . . . . 35 SER HA . 7326 1 225 . 1 1 35 35 SER HB2 H 1 3.993 0.002 . . . . . . 35 SER HB2 . 7326 1 226 . 1 1 35 35 SER HB3 H 1 3.845 0.002 . . . . . . 35 SER HB3 . 7326 1 227 . 1 1 35 35 SER CA C 13 60.578 0.300 . . . . . . 35 SER CA . 7326 1 228 . 1 1 36 36 SER H H 1 7.106 0.002 . . . . . . 36 SER HN . 7326 1 229 . 1 1 36 36 SER HA H 1 4.647 0.002 . . . . . . 36 SER HA . 7326 1 230 . 1 1 36 36 SER HB2 H 1 4.227 0.002 . . . . . . 36 SER HB2 . 7326 1 231 . 1 1 36 36 SER HB3 H 1 3.773 0.002 . . . . . . 36 SER HB3 . 7326 1 232 . 1 1 37 37 CYS H H 1 7.623 0.002 . . . . . . 37 CYS HN . 7326 1 233 . 1 1 37 37 CYS HA H 1 4.421 0.002 . . . . . . 37 CYS HA . 7326 1 234 . 1 1 37 37 CYS HB2 H 1 3.111 0.002 . . . . . . 37 CYS HB2 . 7326 1 235 . 1 1 37 37 CYS HB3 H 1 2.699 0.002 . . . . . . 37 CYS HB3 . 7326 1 236 . 1 1 37 37 CYS CA C 13 59.938 0.300 . . . . . . 37 CYS CA . 7326 1 237 . 1 1 38 38 PHE H H 1 7.003 0.002 . . . . . . 38 PHE HN . 7326 1 238 . 1 1 38 38 PHE HA H 1 5.579 0.002 . . . . . . 38 PHE HA . 7326 1 239 . 1 1 38 38 PHE HB2 H 1 3.112 0.002 . . . . . . 38 PHE HB2 . 7326 1 240 . 1 1 38 38 PHE HB3 H 1 2.899 0.002 . . . . . . 38 PHE HB3 . 7326 1 241 . 1 1 38 38 PHE HD1 H 1 7.600 0.002 . . . . . . 38 PHE HD . 7326 1 242 . 1 1 38 38 PHE HD2 H 1 7.600 0.002 . . . . . . 38 PHE HD . 7326 1 243 . 1 1 38 38 PHE HE1 H 1 7.389 0.002 . . . . . . 38 PHE HE . 7326 1 244 . 1 1 38 38 PHE HE2 H 1 7.389 0.002 . . . . . . 38 PHE HE . 7326 1 245 . 1 1 38 38 PHE HZ H 1 7.571 0.002 . . . . . . 38 PHE HZ . 7326 1 246 . 1 1 39 39 ASP H H 1 8.752 0.002 . . . . . . 39 ASP HN . 7326 1 247 . 1 1 39 39 ASP HA H 1 4.371 0.002 . . . . . . 39 ASP HA . 7326 1 248 . 1 1 39 39 ASP HB2 H 1 3.345 0.002 . . . . . . 39 ASP HB2 . 7326 1 249 . 1 1 39 39 ASP HB3 H 1 2.744 0.002 . . . . . . 39 ASP HB3 . 7326 1 250 . 1 1 39 39 ASP CA C 13 55.841 0.300 . . . . . . 39 ASP CA . 7326 1 251 . 1 1 40 40 VAL H H 1 7.735 0.002 . . . . . . 40 VAL HN . 7326 1 252 . 1 1 40 40 VAL HA H 1 3.914 0.002 . . . . . . 40 VAL HA . 7326 1 253 . 1 1 40 40 VAL HB H 1 2.121 0.002 . . . . . . 40 VAL HB . 7326 1 254 . 1 1 40 40 VAL HG11 H 1 1.032 0.002 . . . . . . 40 VAL HG1 . 7326 1 255 . 1 1 40 40 VAL HG12 H 1 1.032 0.002 . . . . . . 40 VAL HG1 . 7326 1 256 . 1 1 40 40 VAL HG13 H 1 1.032 0.002 . . . . . . 40 VAL HG1 . 7326 1 257 . 1 1 40 40 VAL HG21 H 1 0.991 0.002 . . . . . . 40 VAL HG2 . 7326 1 258 . 1 1 40 40 VAL HG22 H 1 0.991 0.002 . . . . . . 40 VAL HG2 . 7326 1 259 . 1 1 40 40 VAL HG23 H 1 0.991 0.002 . . . . . . 40 VAL HG2 . 7326 1 260 . 1 1 40 40 VAL CA C 13 66.158 0.300 . . . . . . 40 VAL CA . 7326 1 261 . 1 1 40 40 VAL CG1 C 13 21.277 0.300 . . . . . . 40 VAL CG1 . 7326 1 262 . 1 1 40 40 VAL CG2 C 13 20.722 0.300 . . . . . . 40 VAL CG2 . 7326 1 263 . 1 1 41 41 VAL H H 1 7.396 0.002 . . . . . . 41 VAL HN . 7326 1 264 . 1 1 41 41 VAL HA H 1 3.488 0.002 . . . . . . 41 VAL HA . 7326 1 265 . 1 1 41 41 VAL HB H 1 1.797 0.002 . . . . . . 41 VAL HB . 7326 1 266 . 1 1 41 41 VAL HG11 H 1 0.916 0.002 . . . . . . 41 VAL HG1 . 7326 1 267 . 1 1 41 41 VAL HG12 H 1 0.916 0.002 . . . . . . 41 VAL HG1 . 7326 1 268 . 1 1 41 41 VAL HG13 H 1 0.916 0.002 . . . . . . 41 VAL HG1 . 7326 1 269 . 1 1 41 41 VAL HG21 H 1 0.506 0.002 . . . . . . 41 VAL HG2 . 7326 1 270 . 1 1 41 41 VAL HG22 H 1 0.506 0.002 . . . . . . 41 VAL HG2 . 7326 1 271 . 1 1 41 41 VAL HG23 H 1 0.506 0.002 . . . . . . 41 VAL HG2 . 7326 1 272 . 1 1 41 41 VAL CA C 13 65.421 0.300 . . . . . . 41 VAL CA . 7326 1 273 . 1 1 41 41 VAL CG1 C 13 22.060 0.300 . . . . . . 41 VAL CG1 . 7326 1 274 . 1 1 41 41 VAL CG2 C 13 21.046 0.300 . . . . . . 41 VAL CG2 . 7326 1 275 . 1 1 42 42 GLY H H 1 8.557 0.002 . . . . . . 42 GLY HN . 7326 1 276 . 1 1 42 42 GLY HA2 H 1 3.174 0.002 . . . . . . 42 GLY HA1 . 7326 1 277 . 1 1 42 42 GLY HA3 H 1 2.555 0.002 . . . . . . 42 GLY HA2 . 7326 1 278 . 1 1 42 42 GLY CA C 13 47.737 0.300 . . . . . . 42 GLY CA . 7326 1 279 . 1 1 43 43 GLU H H 1 10.035 0.002 . . . . . . 43 GLU HN . 7326 1 280 . 1 1 43 43 GLU HA H 1 3.718 0.002 . . . . . . 43 GLU HA . 7326 1 281 . 1 1 43 43 GLU HB2 H 1 2.063 0.002 . . . . . . 43 GLU HB2 . 7326 1 282 . 1 1 43 43 GLU HB3 H 1 1.980 0.002 . . . . . . 43 GLU HB3 . 7326 1 283 . 1 1 43 43 GLU HG2 H 1 1.739 0.002 . . . . . . 43 GLU HG2 . 7326 1 284 . 1 1 43 43 GLU HG3 H 1 1.605 0.002 . . . . . . 43 GLU HG3 . 7326 1 285 . 1 1 43 43 GLU CA C 13 59.828 0.300 . . . . . . 43 GLU CA . 7326 1 286 . 1 1 44 44 GLN H H 1 6.655 0.002 . . . . . . 44 GLN HN . 7326 1 287 . 1 1 44 44 GLN HA H 1 3.992 0.002 . . . . . . 44 GLN HA . 7326 1 288 . 1 1 44 44 GLN HB2 H 1 2.026 0.002 . . . . . . 44 GLN HB . 7326 1 289 . 1 1 44 44 GLN HB3 H 1 2.026 0.002 . . . . . . 44 GLN HB . 7326 1 290 . 1 1 44 44 GLN HG2 H 1 2.490 0.002 . . . . . . 44 GLN HG2 . 7326 1 291 . 1 1 44 44 GLN HG3 H 1 2.321 0.002 . . . . . . 44 GLN HG3 . 7326 1 292 . 1 1 44 44 GLN CA C 13 58.284 0.300 . . . . . . 44 GLN CA . 7326 1 293 . 1 1 45 45 ALA H H 1 7.058 0.002 . . . . . . 45 ALA HN . 7326 1 294 . 1 1 45 45 ALA HA H 1 4.015 0.002 . . . . . . 45 ALA HA . 7326 1 295 . 1 1 45 45 ALA HB1 H 1 1.222 0.002 . . . . . . 45 ALA HB . 7326 1 296 . 1 1 45 45 ALA HB2 H 1 1.222 0.002 . . . . . . 45 ALA HB . 7326 1 297 . 1 1 45 45 ALA HB3 H 1 1.222 0.002 . . . . . . 45 ALA HB . 7326 1 298 . 1 1 45 45 ALA CA C 13 55.304 0.300 . . . . . . 45 ALA CA . 7326 1 299 . 1 1 45 45 ALA CB C 13 18.028 0.300 . . . . . . 45 ALA CB . 7326 1 300 . 1 1 46 46 CYS H H 1 8.788 0.002 . . . . . . 46 CYS HN . 7326 1 301 . 1 1 46 46 CYS HA H 1 3.119 0.002 . . . . . . 46 CYS HA . 7326 1 302 . 1 1 46 46 CYS HB2 H 1 2.268 0.002 . . . . . . 46 CYS HB . 7326 1 303 . 1 1 46 46 CYS HB3 H 1 2.268 0.002 . . . . . . 46 CYS HB . 7326 1 304 . 1 1 46 46 CYS CA C 13 58.739 0.300 . . . . . . 46 CYS CA . 7326 1 305 . 1 1 47 47 GLN H H 1 8.273 0.002 . . . . . . 47 GLN HN . 7326 1 306 . 1 1 47 47 GLN HA H 1 3.332 0.002 . . . . . . 47 GLN HA . 7326 1 307 . 1 1 47 47 GLN HB2 H 1 2.208 0.002 . . . . . . 47 GLN HB . 7326 1 308 . 1 1 47 47 GLN HB3 H 1 2.208 0.002 . . . . . . 47 GLN HB . 7326 1 309 . 1 1 47 47 GLN HG2 H 1 1.743 0.002 . . . . . . 47 GLN HG2 . 7326 1 310 . 1 1 47 47 GLN HG3 H 1 0.959 0.002 . . . . . . 47 GLN HG3 . 7326 1 311 . 1 1 47 47 GLN CA C 13 58.825 0.300 . . . . . . 47 GLN CA . 7326 1 312 . 1 1 48 48 MET H H 1 8.015 0.002 . . . . . . 48 MET HN . 7326 1 313 . 1 1 48 48 MET HA H 1 4.323 0.002 . . . . . . 48 MET HA . 7326 1 314 . 1 1 48 48 MET HB2 H 1 2.177 0.002 . . . . . . 48 MET HB . 7326 1 315 . 1 1 48 48 MET HB3 H 1 2.177 0.002 . . . . . . 48 MET HB . 7326 1 316 . 1 1 48 48 MET HG2 H 1 2.786 0.002 . . . . . . 48 MET HG2 . 7326 1 317 . 1 1 48 48 MET HG3 H 1 2.692 0.002 . . . . . . 48 MET HG3 . 7326 1 318 . 1 1 48 48 MET CA C 13 57.591 0.300 . . . . . . 48 MET CA . 7326 1 319 . 1 1 48 48 MET CE C 13 16.723 0.300 . . . . . . 48 MET CE . 7326 1 320 . 1 1 49 49 SER H H 1 7.558 0.002 . . . . . . 49 SER HN . 7326 1 321 . 1 1 49 49 SER HA H 1 4.512 0.002 . . . . . . 49 SER HA . 7326 1 322 . 1 1 49 49 SER HB2 H 1 4.009 0.002 . . . . . . 49 SER HB2 . 7326 1 323 . 1 1 49 49 SER HB3 H 1 3.825 0.002 . . . . . . 49 SER HB3 . 7326 1 324 . 1 1 50 50 ALA H H 1 7.472 0.002 . . . . . . 50 ALA HN . 7326 1 325 . 1 1 50 50 ALA HA H 1 4.144 0.002 . . . . . . 50 ALA HA . 7326 1 326 . 1 1 50 50 ALA HB1 H 1 1.606 0.002 . . . . . . 50 ALA HB . 7326 1 327 . 1 1 50 50 ALA HB2 H 1 1.606 0.002 . . . . . . 50 ALA HB . 7326 1 328 . 1 1 50 50 ALA HB3 H 1 1.606 0.002 . . . . . . 50 ALA HB . 7326 1 329 . 1 1 50 50 ALA CA C 13 52.925 0.300 . . . . . . 50 ALA CA . 7326 1 330 . 1 1 50 50 ALA CB C 13 18.414 0.300 . . . . . . 50 ALA CB . 7326 1 331 . 1 1 51 51 GLN H H 1 7.905 0.002 . . . . . . 51 GLN HN . 7326 1 332 . 1 1 51 51 GLN HA H 1 4.532 0.002 . . . . . . 51 GLN HA . 7326 1 333 . 1 1 51 51 GLN HB2 H 1 2.096 0.002 . . . . . . 51 GLN HB2 . 7326 1 334 . 1 1 51 51 GLN HB3 H 1 2.028 0.002 . . . . . . 51 GLN HB3 . 7326 1 335 . 1 1 51 51 GLN HG2 H 1 2.425 0.002 . . . . . . 51 GLN HG2 . 7326 1 336 . 1 1 51 51 GLN HG3 H 1 2.318 0.002 . . . . . . 51 GLN HG3 . 7326 1 337 . 1 1 51 51 GLN CA C 13 54.534 0.300 . . . . . . 51 GLN CA . 7326 1 338 . 1 1 52 52 CYS H H 1 7.800 0.002 . . . . . . 52 CYS HN . 7326 1 339 . 1 1 52 52 CYS HA H 1 4.537 0.002 . . . . . . 52 CYS HA . 7326 1 340 . 1 1 52 52 CYS HB2 H 1 3.403 0.002 . . . . . . 52 CYS HB2 . 7326 1 341 . 1 1 52 52 CYS HB3 H 1 2.532 0.002 . . . . . . 52 CYS HB3 . 7326 1 stop_ save_