data_30412 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30412 _Entry.Title ; Backbone cyclised conotoxin Vc1.1 mutant - D11A, E14A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-21 _Entry.Accession_date 2018-02-21 _Entry.Last_release_date 2018-05-10 _Entry.Original_release_date 2018-05-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30412 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 R. Clark R. J. . . 30412 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Structure from MOLMOL' . 30412 TOXIN . 30412 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30412 spectral_peak_list 1 30412 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 30412 '15N chemical shifts' 20 30412 '1H chemical shifts' 112 30412 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 1 . . 2018-05-17 . original BMRB . 30412 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CGX . 30412 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30412 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29746088 _Citation.Full_citation . _Citation.Title ; Structure-activity studies reveal the molecular basis for GABAB-receptor mediated inhibition of high voltage-activated calcium channels by alpha-conotoxin Vc1.1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 1577 _Citation.Page_last 1587 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Sadeghi M. . . . 30412 1 2 B. Carstens B. B. . . 30412 1 3 B. Callaghan B. P. . . 30412 1 4 J. Daniel J. T. . . 30412 1 5 H. Tae H. . . . 30412 1 6 T. O'Donnell T. . . . 30412 1 7 J. Castro J. . . . 30412 1 8 S. Brierley S. M. . . 30412 1 9 D. Adams D. J. . . 30412 1 10 D. Craik D. J. . . 30412 1 11 R. Clark R. J. . . 30412 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30412 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin Vc1A' _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 entity_1 1 $entity_1 A A yes . . . . . . 30412 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30412 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30412 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30412 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GCCSDPRCNYAHPAICGGAA GG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 50-66' _Entity.Mutation 'D11A, E14A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2082.326 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Alpha-Vc1A na 30412 1 Vc1.1 na 30412 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 . GLY . 30412 1 2 . CYS . 30412 1 3 . CYS . 30412 1 4 . SER . 30412 1 5 . ASP . 30412 1 6 . PRO . 30412 1 7 . ARG . 30412 1 8 . CYS . 30412 1 9 . ASN . 30412 1 10 . TYR . 30412 1 11 . ALA . 30412 1 12 . HIS . 30412 1 13 . PRO . 30412 1 14 . ALA . 30412 1 15 . ILE . 30412 1 16 . CYS . 30412 1 17 . GLY . 30412 1 18 . GLY . 30412 1 19 . ALA . 30412 1 20 . ALA . 30412 1 21 . GLY . 30412 1 22 . GLY . 30412 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 . GLY 1 1 30412 1 . CYS 2 2 30412 1 . CYS 3 3 30412 1 . SER 4 4 30412 1 . ASP 5 5 30412 1 . PRO 6 6 30412 1 . ARG 7 7 30412 1 . CYS 8 8 30412 1 . ASN 9 9 30412 1 . TYR 10 10 30412 1 . ALA 11 11 30412 1 . HIS 12 12 30412 1 . PRO 13 13 30412 1 . ALA 14 14 30412 1 . ILE 15 15 30412 1 . CYS 16 16 30412 1 . GLY 17 17 30412 1 . GLY 18 18 30412 1 . ALA 19 19 30412 1 . ALA 20 20 30412 1 . GLY 21 21 30412 1 . GLY 22 22 30412 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 30412 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 319920 organism . 'Conus victoriae' 'Queen Victoria cone' . . Eukaryota Metazoa Conus victoriae . . . . . . . . . . . . . 30412 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 30412 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30412 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30412 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL NA cVc1.1[D11A,E14A], 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 cVc1.1[D11A,E14A] 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30412 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 30412 _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 . mM 30412 1 pH 3.5 0.5 pH 30412 1 pressure 1 . atm 30412 1 temperature 280 . K 30412 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30412 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30412 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30412 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30412 _Software.ID 2 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30412 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30412 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30412 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30412 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30412 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30412 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30412 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30412 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 30412 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30412 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30412 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30412 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30412 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30412 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30412 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30412 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30412 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30412 _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 $chem_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' . . . 30412 1 2 '2D 1H-1H NOESY' . . . 30412 1 3 '2D 1H-15N HSQC' . . . 30412 1 4 '2D 1H-13C HSQC' . . . 30412 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 8.691 0.009 . 1 . . . . A 1 GLY H1 . 30412 1 2 . 1 1 1 1 GLY HA2 H 1 3.793 0.016 . 1 . . . . A 1 GLY HA2 . 30412 1 3 . 1 1 1 1 GLY HA3 H 1 3.928 0.017 . 1 . . . . A 1 GLY HA3 . 30412 1 4 . 1 1 1 1 GLY CA C 13 48.895 0.000 . 1 . . . . A 1 GLY CA . 30412 1 5 . 1 1 1 1 GLY N N 15 108.674 0.000 . 1 . . . . A 1 GLY N . 30412 1 6 . 1 1 2 2 CYS H H 1 8.834 0.006 . 1 . . . . A 2 CYS H . 30412 1 7 . 1 1 2 2 CYS HA H 1 4.591 0.003 . 1 . . . . A 2 CYS HA . 30412 1 8 . 1 1 2 2 CYS HB2 H 1 3.219 0.014 . 1 . . . . A 2 CYS HB3 . 30412 1 9 . 1 1 2 2 CYS HB3 H 1 2.728 0.018 . 1 . . . . A 2 CYS HB3 . 30412 1 10 . 1 1 2 2 CYS CA C 13 60.456 0.000 . 1 . . . . A 2 CYS CA . 30412 1 11 . 1 1 2 2 CYS CB C 13 44.324 0.021 . 1 . . . . A 2 CYS CB . 30412 1 12 . 1 1 2 2 CYS N N 15 122.061 0.000 . 1 . . . . A 2 CYS N . 30412 1 13 . 1 1 3 3 CYS H H 1 8.248 0.012 . 1 . . . . A 3 CYS H . 30412 1 14 . 1 1 3 3 CYS HA H 1 4.334 0.011 . 1 . . . . A 3 CYS HA . 30412 1 15 . 1 1 3 3 CYS HB2 H 1 2.815 0.000 . 1 . . . . A 3 CYS HB3 . 30412 1 16 . 1 1 3 3 CYS HB3 H 1 3.269 0.000 . 1 . . . . A 3 CYS HB3 . 30412 1 17 . 1 1 3 3 CYS CA C 13 58.824 0.000 . 1 . . . . A 3 CYS CA . 30412 1 18 . 1 1 3 3 CYS CB C 13 43.750 0.041 . 1 . . . . A 3 CYS CB . 30412 1 19 . 1 1 3 3 CYS N N 15 113.233 0.000 . 1 . . . . A 3 CYS N . 30412 1 20 . 1 1 4 4 SER H H 1 7.853 0.010 . 1 . . . . A 4 SER H . 30412 1 21 . 1 1 4 4 SER HA H 1 4.432 0.017 . 1 . . . . A 4 SER HA . 30412 1 22 . 1 1 4 4 SER HB2 H 1 3.968 0.014 . 2 . . . . A 4 SER HB3 . 30412 1 23 . 1 1 4 4 SER HB3 H 1 3.968 0.014 . 2 . . . . A 4 SER HB3 . 30412 1 24 . 1 1 4 4 SER CA C 13 63.026 0.000 . 1 . . . . A 4 SER CA . 30412 1 25 . 1 1 4 4 SER CB C 13 66.356 0.000 . 1 . . . . A 4 SER CB . 30412 1 26 . 1 1 4 4 SER N N 15 114.775 0.000 . 1 . . . . A 4 SER N . 30412 1 27 . 1 1 5 5 ASP H H 1 7.920 0.012 . 1 . . . . A 5 ASP H . 30412 1 28 . 1 1 5 5 ASP HA H 1 5.203 0.002 . 1 . . . . A 5 ASP HA . 30412 1 29 . 1 1 5 5 ASP HB2 H 1 3.181 0.002 . 1 . . . . A 5 ASP HB3 . 30412 1 30 . 1 1 5 5 ASP HB3 H 1 2.701 0.002 . 1 . . . . A 5 ASP HB3 . 30412 1 31 . 1 1 5 5 ASP CA C 13 52.438 0.000 . 1 . . . . A 5 ASP CA . 30412 1 32 . 1 1 5 5 ASP CB C 13 43.812 0.000 . 1 . . . . A 5 ASP CB . 30412 1 33 . 1 1 5 5 ASP N N 15 124.075 0.000 . 1 . . . . A 5 ASP N . 30412 1 34 . 1 1 6 6 PRO HA H 1 4.263 0.008 . 1 . . . . A 6 PRO HA . 30412 1 35 . 1 1 6 6 PRO HB2 H 1 2.371 0.017 . 1 . . . . A 6 PRO HB3 . 30412 1 36 . 1 1 6 6 PRO HB3 H 1 1.988 0.013 . 1 . . . . A 6 PRO HB3 . 30412 1 37 . 1 1 6 6 PRO HG2 H 1 2.058 0.014 . 1 . . . . A 6 PRO HG3 . 30412 1 38 . 1 1 6 6 PRO HG3 H 1 2.110 0.001 . 1 . . . . A 6 PRO HG3 . 30412 1 39 . 1 1 6 6 PRO HD2 H 1 3.922 0.014 . 1 . . . . A 6 PRO HD3 . 30412 1 40 . 1 1 6 6 PRO HD3 H 1 4.076 0.005 . 1 . . . . A 6 PRO HD3 . 30412 1 41 . 1 1 6 6 PRO CA C 13 68.479 0.000 . 1 . . . . A 6 PRO CA . 30412 1 42 . 1 1 6 6 PRO CB C 13 34.988 0.000 . 1 . . . . A 6 PRO CB . 30412 1 43 . 1 1 6 6 PRO CG C 13 30.152 0.015 . 1 . . . . A 6 PRO CG . 30412 1 44 . 1 1 7 7 ARG H H 1 7.984 0.002 . 1 . . . . A 7 ARG H . 30412 1 45 . 1 1 7 7 ARG HA H 1 4.147 0.013 . 1 . . . . A 7 ARG HA . 30412 1 46 . 1 1 7 7 ARG HB2 H 1 1.893 0.005 . 2 . . . . A 7 ARG HB3 . 30412 1 47 . 1 1 7 7 ARG HB3 H 1 1.893 0.005 . 2 . . . . A 7 ARG HB3 . 30412 1 48 . 1 1 7 7 ARG HG2 H 1 1.734 0.010 . 1 . . . . A 7 ARG HG3 . 30412 1 49 . 1 1 7 7 ARG HG3 H 1 1.645 0.011 . 1 . . . . A 7 ARG HG3 . 30412 1 50 . 1 1 7 7 ARG HD2 H 1 3.203 0.003 . 2 . . . . A 7 ARG HD3 . 30412 1 51 . 1 1 7 7 ARG HD3 H 1 3.203 0.003 . 2 . . . . A 7 ARG HD3 . 30412 1 52 . 1 1 7 7 ARG HE H 1 7.397 0.002 . 1 . . . . A 7 ARG HE . 30412 1 53 . 1 1 7 7 ARG CA C 13 61.231 0.000 . 1 . . . . A 7 ARG CA . 30412 1 54 . 1 1 7 7 ARG CB C 13 32.315 0.000 . 1 . . . . A 7 ARG CB . 30412 1 55 . 1 1 7 7 ARG CG C 13 29.918 0.009 . 1 . . . . A 7 ARG CG . 30412 1 56 . 1 1 7 7 ARG N N 15 115.845 0.000 . 1 . . . . A 7 ARG N . 30412 1 57 . 1 1 8 8 CYS H H 1 8.094 0.002 . 1 . . . . A 8 CYS H . 30412 1 58 . 1 1 8 8 CYS HA H 1 4.409 0.004 . 1 . . . . A 8 CYS HA . 30412 1 59 . 1 1 8 8 CYS HB2 H 1 3.259 0.003 . 1 . . . . A 8 CYS HB3 . 30412 1 60 . 1 1 8 8 CYS HB3 H 1 4.235 0.007 . 1 . . . . A 8 CYS HB3 . 30412 1 61 . 1 1 8 8 CYS CA C 13 61.999 0.000 . 1 . . . . A 8 CYS CA . 30412 1 62 . 1 1 8 8 CYS CB C 13 43.762 0.000 . 1 . . . . A 8 CYS CB . 30412 1 63 . 1 1 8 8 CYS N N 15 121.386 0.000 . 1 . . . . A 8 CYS N . 30412 1 64 . 1 1 9 9 ASN H H 1 9.021 0.002 . 1 . . . . A 9 ASN H . 30412 1 65 . 1 1 9 9 ASN HA H 1 4.349 0.023 . 1 . . . . A 9 ASN HA . 30412 1 66 . 1 1 9 9 ASN HB2 H 1 2.858 0.008 . 2 . . . . A 9 ASN HB3 . 30412 1 67 . 1 1 9 9 ASN HB3 H 1 2.858 0.008 . 2 . . . . A 9 ASN HB3 . 30412 1 68 . 1 1 9 9 ASN HD21 H 1 7.997 0.000 . 1 . . . . A 9 ASN HD21 . 30412 1 69 . 1 1 9 9 ASN HD22 H 1 6.956 0.010 . 1 . . . . A 9 ASN HD22 . 30412 1 70 . 1 1 9 9 ASN CA C 13 59.119 0.000 . 1 . . . . A 9 ASN CA . 30412 1 71 . 1 1 9 9 ASN CB C 13 41.634 0.000 . 1 . . . . A 9 ASN CB . 30412 1 72 . 1 1 9 9 ASN N N 15 121.717 0.000 . 1 . . . . A 9 ASN N . 30412 1 73 . 1 1 9 9 ASN ND2 N 15 114.114 0.000 . 1 . . . . A 9 ASN ND2 . 30412 1 74 . 1 1 10 10 TYR H H 1 7.902 0.001 . 1 . . . . A 10 TYR H . 30412 1 75 . 1 1 10 10 TYR HA H 1 4.155 0.001 . 1 . . . . A 10 TYR HA . 30412 1 76 . 1 1 10 10 TYR HB2 H 1 3.190 0.007 . 1 . . . . A 10 TYR HB3 . 30412 1 77 . 1 1 10 10 TYR HB3 H 1 3.010 0.015 . 1 . . . . A 10 TYR HB3 . 30412 1 78 . 1 1 10 10 TYR HD1 H 1 7.100 0.001 . 3 . . . . A 10 TYR HD1 . 30412 1 79 . 1 1 10 10 TYR HD2 H 1 7.100 0.001 . 3 . . . . A 10 TYR HD2 . 30412 1 80 . 1 1 10 10 TYR HE1 H 1 6.796 0.001 . 3 . . . . A 10 TYR HE1 . 30412 1 81 . 1 1 10 10 TYR HE2 H 1 6.796 0.001 . 3 . . . . A 10 TYR HE2 . 30412 1 82 . 1 1 10 10 TYR CA C 13 62.635 0.000 . 1 . . . . A 10 TYR CA . 30412 1 83 . 1 1 10 10 TYR CB C 13 40.929 0.000 . 1 . . . . A 10 TYR CB . 30412 1 84 . 1 1 10 10 TYR N N 15 117.485 0.000 . 1 . . . . A 10 TYR N . 30412 1 85 . 1 1 11 11 ALA H H 1 7.398 0.010 . 1 . . . . A 11 ALA H . 30412 1 86 . 1 1 11 11 ALA HA H 1 4.103 0.017 . 1 . . . . A 11 ALA HA . 30412 1 87 . 1 1 11 11 ALA HB1 H 1 1.312 0.018 . 1 . . . . A 11 ALA HB1 . 30412 1 88 . 1 1 11 11 ALA HB2 H 1 1.312 0.018 . 1 . . . . A 11 ALA HB2 . 30412 1 89 . 1 1 11 11 ALA HB3 H 1 1.312 0.018 . 1 . . . . A 11 ALA HB3 . 30412 1 90 . 1 1 11 11 ALA CA C 13 55.023 0.000 . 1 . . . . A 11 ALA CA . 30412 1 91 . 1 1 11 11 ALA CB C 13 21.795 0.000 . 1 . . . . A 11 ALA CB . 30412 1 92 . 1 1 11 11 ALA N N 15 117.934 0.000 . 1 . . . . A 11 ALA N . 30412 1 93 . 1 1 12 12 HIS H H 1 7.840 0.009 . 1 . . . . A 12 HIS H . 30412 1 94 . 1 1 12 12 HIS HA H 1 5.060 0.013 . 1 . . . . A 12 HIS HA . 30412 1 95 . 1 1 12 12 HIS HB2 H 1 3.051 0.019 . 1 . . . . A 12 HIS HB3 . 30412 1 96 . 1 1 12 12 HIS HB3 H 1 3.248 0.003 . 1 . . . . A 12 HIS HB3 . 30412 1 97 . 1 1 12 12 HIS HD2 H 1 7.463 0.004 . 1 . . . . A 12 HIS HD2 . 30412 1 98 . 1 1 12 12 HIS CA C 13 56.575 0.000 . 1 . . . . A 12 HIS CA . 30412 1 99 . 1 1 12 12 HIS CB C 13 31.278 0.000 . 1 . . . . A 12 HIS CB . 30412 1 100 . 1 1 12 12 HIS N N 15 115.860 0.000 . 1 . . . . A 12 HIS N . 30412 1 101 . 1 1 13 13 PRO HA H 1 4.475 0.012 . 1 . . . . A 13 PRO HA . 30412 1 102 . 1 1 13 13 PRO HB2 H 1 2.274 0.019 . 1 . . . . A 13 PRO HB3 . 30412 1 103 . 1 1 13 13 PRO HB3 H 1 1.957 0.015 . 1 . . . . A 13 PRO HB3 . 30412 1 104 . 1 1 13 13 PRO HG2 H 1 1.949 0.017 . 2 . . . . A 13 PRO HG3 . 30412 1 105 . 1 1 13 13 PRO HG3 H 1 1.949 0.017 . 2 . . . . A 13 PRO HG3 . 30412 1 106 . 1 1 13 13 PRO HD2 H 1 3.384 0.003 . 1 . . . . A 13 PRO HD3 . 30412 1 107 . 1 1 13 13 PRO HD3 H 1 3.473 0.019 . 1 . . . . A 13 PRO HD3 . 30412 1 108 . 1 1 13 13 PRO CA C 13 67.477 0.000 . 1 . . . . A 13 PRO CA . 30412 1 109 . 1 1 13 13 PRO CB C 13 34.036 0.000 . 1 . . . . A 13 PRO CB . 30412 1 110 . 1 1 13 13 PRO CG C 13 30.001 0.000 . 1 . . . . A 13 PRO CG . 30412 1 111 . 1 1 14 14 ALA H H 1 8.413 0.009 . 1 . . . . A 14 ALA H . 30412 1 112 . 1 1 14 14 ALA HA H 1 4.242 0.021 . 1 . . . . A 14 ALA HA . 30412 1 113 . 1 1 14 14 ALA HB1 H 1 1.440 0.018 . 1 . . . . A 14 ALA HB1 . 30412 1 114 . 1 1 14 14 ALA HB2 H 1 1.440 0.018 . 1 . . . . A 14 ALA HB2 . 30412 1 115 . 1 1 14 14 ALA HB3 H 1 1.440 0.018 . 1 . . . . A 14 ALA HB3 . 30412 1 116 . 1 1 14 14 ALA CB C 13 21.229 0.000 . 1 . . . . A 14 ALA CB . 30412 1 117 . 1 1 14 14 ALA N N 15 120.577 0.000 . 1 . . . . A 14 ALA N . 30412 1 118 . 1 1 15 15 ILE H H 1 7.469 0.012 . 1 . . . . A 15 ILE H . 30412 1 119 . 1 1 15 15 ILE HA H 1 4.241 0.013 . 1 . . . . A 15 ILE HA . 30412 1 120 . 1 1 15 15 ILE HB H 1 1.989 0.017 . 1 . . . . A 15 ILE HB . 30412 1 121 . 1 1 15 15 ILE HG12 H 1 1.201 0.018 . 1 . . . . A 15 ILE HG13 . 30412 1 122 . 1 1 15 15 ILE HG13 H 1 1.624 0.016 . 1 . . . . A 15 ILE HG13 . 30412 1 123 . 1 1 15 15 ILE HG21 H 1 0.874 0.008 . 1 . . . . A 15 ILE HG21 . 30412 1 124 . 1 1 15 15 ILE HG22 H 1 0.874 0.008 . 1 . . . . A 15 ILE HG22 . 30412 1 125 . 1 1 15 15 ILE HG23 H 1 0.874 0.008 . 1 . . . . A 15 ILE HG23 . 30412 1 126 . 1 1 15 15 ILE HD11 H 1 0.800 0.018 . 1 . . . . A 15 ILE HD11 . 30412 1 127 . 1 1 15 15 ILE HD12 H 1 0.800 0.018 . 1 . . . . A 15 ILE HD12 . 30412 1 128 . 1 1 15 15 ILE HD13 H 1 0.800 0.018 . 1 . . . . A 15 ILE HD13 . 30412 1 129 . 1 1 15 15 ILE CA C 13 56.821 0.000 . 1 . . . . A 15 ILE CA . 30412 1 130 . 1 1 15 15 ILE CB C 13 41.451 0.000 . 1 . . . . A 15 ILE CB . 30412 1 131 . 1 1 15 15 ILE CG1 C 13 30.255 0.032 . 1 . . . . A 15 ILE CG1 . 30412 1 132 . 1 1 15 15 ILE CG2 C 13 15.495 0.000 . 1 . . . . A 15 ILE CG2 . 30412 1 133 . 1 1 15 15 ILE CD1 C 13 15.558 0.000 . 1 . . . . A 15 ILE CD1 . 30412 1 134 . 1 1 15 15 ILE N N 15 114.104 0.000 . 1 . . . . A 15 ILE N . 30412 1 135 . 1 1 16 16 CYS H H 1 8.021 0.011 . 1 . . . . A 16 CYS H . 30412 1 136 . 1 1 16 16 CYS HA H 1 4.988 0.005 . 1 . . . . A 16 CYS HA . 30412 1 137 . 1 1 16 16 CYS HB2 H 1 3.299 0.015 . 1 . . . . A 16 CYS HB3 . 30412 1 138 . 1 1 16 16 CYS HB3 H 1 2.738 0.015 . 1 . . . . A 16 CYS HB3 . 30412 1 139 . 1 1 16 16 CYS CA C 13 56.894 0.000 . 1 . . . . A 16 CYS CA . 30412 1 140 . 1 1 16 16 CYS CB C 13 40.918 0.017 . 1 . . . . A 16 CYS CB . 30412 1 141 . 1 1 16 16 CYS N N 15 118.406 0.000 . 1 . . . . A 16 CYS N . 30412 1 142 . 1 1 17 17 GLY H H 1 8.357 0.009 . 1 . . . . A 17 GLY H . 30412 1 143 . 1 1 17 17 GLY HA2 H 1 3.864 0.018 . 1 . . . . A 17 GLY HA2 . 30412 1 144 . 1 1 17 17 GLY HA3 H 1 4.067 0.020 . 1 . . . . A 17 GLY HA3 . 30412 1 145 . 1 1 17 17 GLY CA C 13 48.688 0.000 . 1 . . . . A 17 GLY CA . 30412 1 146 . 1 1 17 17 GLY N N 15 110.624 0.000 . 1 . . . . A 17 GLY N . 30412 1 147 . 1 1 18 18 GLY H H 1 8.446 0.012 . 1 . . . . A 18 GLY H . 30412 1 148 . 1 1 18 18 GLY HA2 H 1 4.007 0.005 . 1 . . . . A 18 GLY HA2 . 30412 1 149 . 1 1 18 18 GLY HA3 H 1 3.846 0.001 . 1 . . . . A 18 GLY HA3 . 30412 1 150 . 1 1 18 18 GLY N N 15 110.034 0.000 . 1 . . . . A 18 GLY N . 30412 1 151 . 1 1 19 19 ALA H H 1 8.213 0.015 . 1 . . . . A 19 ALA H . 30412 1 152 . 1 1 19 19 ALA HA H 1 4.368 0.013 . 1 . . . . A 19 ALA HA . 30412 1 153 . 1 1 19 19 ALA HB1 H 1 1.396 0.022 . 1 . . . . A 19 ALA HB1 . 30412 1 154 . 1 1 19 19 ALA HB2 H 1 1.396 0.022 . 1 . . . . A 19 ALA HB2 . 30412 1 155 . 1 1 19 19 ALA HB3 H 1 1.396 0.022 . 1 . . . . A 19 ALA HB3 . 30412 1 156 . 1 1 19 19 ALA CA C 13 54.764 0.000 . 1 . . . . A 19 ALA CA . 30412 1 157 . 1 1 19 19 ALA CB C 13 21.931 0.000 . 1 . . . . A 19 ALA CB . 30412 1 158 . 1 1 19 19 ALA N N 15 124.137 0.000 . 1 . . . . A 19 ALA N . 30412 1 159 . 1 1 20 20 ALA H H 1 8.185 0.012 . 1 . . . . A 20 ALA H . 30412 1 160 . 1 1 20 20 ALA HA H 1 4.289 0.015 . 1 . . . . A 20 ALA HA . 30412 1 161 . 1 1 20 20 ALA HB1 H 1 1.388 0.015 . 1 . . . . A 20 ALA HB1 . 30412 1 162 . 1 1 20 20 ALA HB2 H 1 1.388 0.015 . 1 . . . . A 20 ALA HB2 . 30412 1 163 . 1 1 20 20 ALA HB3 H 1 1.388 0.015 . 1 . . . . A 20 ALA HB3 . 30412 1 164 . 1 1 20 20 ALA CA C 13 55.101 0.000 . 1 . . . . A 20 ALA CA . 30412 1 165 . 1 1 20 20 ALA CB C 13 21.917 0.000 . 1 . . . . A 20 ALA CB . 30412 1 166 . 1 1 20 20 ALA N N 15 122.795 0.000 . 1 . . . . A 20 ALA N . 30412 1 167 . 1 1 21 21 GLY H H 1 8.140 0.015 . 1 . . . . A 21 GLY H . 30412 1 168 . 1 1 21 21 GLY HA2 H 1 4.012 0.022 . 1 . . . . A 21 GLY HA2 . 30412 1 169 . 1 1 21 21 GLY HA3 H 1 3.855 0.000 . 1 . . . . A 21 GLY HA3 . 30412 1 170 . 1 1 21 21 GLY CA C 13 47.552 0.000 . 1 . . . . A 21 GLY CA . 30412 1 171 . 1 1 21 21 GLY N N 15 107.752 0.000 . 1 . . . . A 21 GLY N . 30412 1 172 . 1 1 22 22 GLY H H 1 8.312 0.001 . 1 . . . . A 22 GLY H . 30412 1 173 . 1 1 22 22 GLY HA2 H 1 4.116 0.016 . 1 . . . . A 22 GLY HA2 . 30412 1 174 . 1 1 22 22 GLY HA3 H 1 3.928 0.014 . 1 . . . . A 22 GLY HA3 . 30412 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30412 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 h # CYANAFORMAT Hh 1 5.205 7.915 1 T 1.200e+07 0.00e+00 a 0 44 42 0 2 2.697 7.917 1 T 1.488e+07 0.00e+00 a 0 47 42 0 3 3.182 7.918 1 T 2.976e+07 0.00e+00 a 0 46 42 0 4 5.061 7.840 1 T 1.303e+07 0.00e+00 a 0 159 157 0 7 4.260 7.980 1 T 5.912e+06 0.00e+00 a 0 56 70 0 8 4.138 7.982 1 T 1.518e+07 0.00e+00 a 0 72 70 0 9 4.470 8.411 1 T 2.186e+07 0.00e+00 a 0 176 190 0 10 4.227 8.411 1 T 2.307e+07 0.00e+00 a 0 192 190 0 11 1.429 8.411 1 T 4.542e+07 0.00e+00 a 0 193 190 0 12 4.234 7.466 1 T 1.535e+07 0.00e+00 a 0 202 200 0 13 4.234 8.016 1 T 1.179e+07 0.00e+00 a 0 202 221 0 14 4.993 8.021 1 T 5.694e+06 0.00e+00 a 0 223 221 0 15 4.985 8.355 1 T 9.474e+06 0.00e+00 a 0 223 232 0 16 3.852 8.353 1 T 3.046e+07 0.00e+00 a 0 235 232 0 17 4.053 8.354 1 T 2.462e+07 0.00e+00 a 0 234 232 0 18 4.427 7.851 1 T 1.558e+07 0.00e+00 a 0 33 31 0 19 4.420 7.912 1 T 7.210e+06 0.00e+00 a 0 33 42 0 20 3.962 7.849 1 T 2.655e+07 0.00e+00 a 0 37 31 0 21 4.327 8.246 1 T 1.819e+07 0.00e+00 a 0 22 20 0 22 3.269 8.246 1 T 1.283e+07 0.00e+00 a 0 25 20 0 23 2.814 8.246 1 T 3.069e+07 0.00e+00 a 0 24 20 0 24 4.590 8.246 1 T 8.827e+06 0.00e+00 a 0 11 20 0 25 4.588 8.834 1 T 1.596e+07 0.00e+00 a 0 11 9 0 26 3.211 8.834 1 T 2.833e+07 0.00e+00 a 0 13 9 0 27 2.722 8.834 1 T 2.701e+07 0.00e+00 a 0 14 9 0 28 3.787 8.829 1 T 1.412e+07 0.00e+00 a 0 5 9 0 29 3.922 8.832 1 T 3.379e+07 0.00e+00 a 0 4 9 0 30 3.783 8.687 1 T 3.186e+07 0.00e+00 a 0 5 2 0 31 3.918 8.691 1 T 5.148e+07 0.00e+00 a 0 4 2 0 32 4.107 8.688 1 T 2.266e+07 0.00e+00 a 0 276 2 0 33 4.109 8.313 1 T 3.163e+07 0.00e+00 a 0 276 273 0 34 4.099 7.390 1 T 1.217e+07 0.00e+00 a 0 149 147 0 35 1.305 7.393 1 T 2.395e+07 0.00e+00 a 0 150 147 0 36 4.091 7.837 1 T 9.257e+06 0.00e+00 a 0 149 157 0 37 4.156 7.903 1 T 2.332e+07 0.00e+00 a 0 125 123 0 38 3.005 7.900 1 T 3.126e+07 0.00e+00 a 0 128 123 0 39 3.185 7.903 1 T 5.232e+07 0.00e+00 a 0 127 123 0 40 4.410 8.094 1 T 1.840e+07 0.00e+00 a 0 99 97 0 41 4.372 9.020 1 T 1.491e+07 0.00e+00 a 0 110 108 0 42 4.234 9.020 1 T 1.107e+07 0.00e+00 a 0 102 108 0 43 3.258 9.022 1 T 4.511e+06 0.00e+00 a 0 101 108 0 45 3.996 8.133 1 T 2.790e+07 0.00e+00 a 0 269 266 0 46 4.282 8.133 1 T 2.535e+07 0.00e+00 a 0 258 266 0 47 4.281 8.179 1 T 1.237e+07 0.00e+00 a 0 258 256 0 48 1.377 8.179 1 T 2.520e+07 0.00e+00 a 0 259 256 0 49 1.380 8.212 1 T 2.584e+07 0.00e+00 a 0 249 246 0 50 4.362 8.183 1 T 2.064e+07 0.00e+00 a 0 248 256 0 51 4.360 8.213 1 T 1.778e+07 0.00e+00 a 0 248 246 0 52 4.002 8.212 1 T 1.278e+07 0.00e+00 a 0 242 246 0 53 3.846 8.212 1 T 1.885e+07 0.00e+00 a 0 241 246 0 54 4.014 8.437 1 T 1.846e+07 0.00e+00 a 0 242 239 0 55 3.846 8.442 1 T 2.288e+07 0.00e+00 a 0 241 239 0 56 2.861 9.022 1 T 4.693e+07 0.00e+00 a 0 114 108 0 58 2.854 7.900 1 T 3.789e+07 0.00e+00 a 0 114 123 0 60 3.203 7.400 1 T 1.093e+07 0.00e+00 a 0 84 86 0 61 3.206 7.987 1 T 5.424e+06 0.00e+00 a 0 84 70 0 62 2.730 8.017 1 T 1.874e+07 0.00e+00 a 0 226 221 0 63 3.302 8.020 1 T 9.051e+06 0.00e+00 a 0 225 221 0 64 3.258 8.092 1 T 2.840e+07 0.00e+00 a 0 101 97 0 65 3.198 8.093 1 T 1.170e+07 0.00e+00 a 0 84 97 0 66 3.213 8.244 1 T 1.308e+07 0.00e+00 a 0 13 20 0 67 2.728 8.244 1 T 2.559e+07 0.00e+00 a 0 14 20 0 68 3.041 7.835 1 T 1.336e+07 0.00e+00 a 0 161 157 0 69 3.251 7.837 1 T 7.847e+06 0.00e+00 a 0 162 157 0 70 1.892 7.985 1 T 3.660e+07 0.00e+00 a 0 76 70 0 71 1.640 7.985 1 T 4.957e+06 0.00e+00 a 0 79 70 0 72 1.726 7.983 1 T 1.358e+07 0.00e+00 a 0 78 70 0 73 1.888 8.093 1 T 1.804e+07 0.00e+00 a 0 76 97 0 74 1.890 7.398 1 T 8.035e+06 0.00e+00 a 0 76 86 0 75 1.639 7.397 1 T 2.145e+06 0.00e+00 a 0 79 86 0 76 1.730 7.399 1 T 3.208e+06 0.00e+00 a 0 78 86 0 77 0.784 7.460 1 T 1.304e+07 0.00e+00 a 0 214 200 0 78 1.179 7.464 1 T 1.299e+07 0.00e+00 a 0 211 200 0 79 1.971 7.463 1 T 1.426e+07 0.00e+00 a 0 204 200 0 81 1.601 7.464 1 T 9.197e+06 0.00e+00 a 0 212 200 0 82 3.041 7.463 1 T 1.554e+07 0.00e+00 a 0 161 170 0 83 3.248 7.460 1 T 2.423e+07 0.00e+00 a 0 162 170 0 84 3.004 7.393 1 T 8.741e+06 0.00e+00 a 0 128 86 0 85 4.402 7.460 1 T 8.194e+06 0.00e+00 a 0 99 170 0 86 3.005 7.099 1 T 2.753e+07 0.00e+00 a 0 128 130 0 87 3.191 7.100 1 T 2.404e+07 0.00e+00 a 0 127 130 0 88 3.004 6.797 1 T 6.244e+06 0.00e+00 a 0 128 131 0 89 3.186 6.795 1 T 5.536e+06 0.00e+00 a 0 127 131 0 90 2.856 6.951 1 T 1.649e+07 0.00e+00 a 0 114 119 0 91 2.855 7.996 1 T 2.225e+07 0.00e+00 a 0 114 118 0 92 4.154 7.101 1 T 1.826e+07 0.00e+00 a 0 125 130 0 93 7.903 9.021 1 T 1.174e+07 0.00e+00 a 0 123 108 0 94 8.096 9.021 1 T 2.349e+07 0.00e+00 a 0 97 108 0 95 8.245 8.831 1 T 2.022e+07 0.00e+00 a 0 20 9 0 96 8.194 8.445 1 T 9.501e+06 0.00e+00 a 0 246 239 0 97 7.465 8.409 1 T 2.147e+07 0.00e+00 a 0 200 190 0 98 8.017 8.355 1 T 1.276e+07 0.00e+00 a 0 221 232 0 99 7.852 8.244 1 T 2.095e+07 0.00e+00 a 0 31 20 0 101 7.467 8.017 1 T 1.964e+07 0.00e+00 a 0 200 221 0 102 7.398 7.836 1 T 1.749e+07 0.00e+00 a 0 147 157 0 103 7.393 7.900 1 T 1.516e+07 0.00e+00 a 0 147 123 0 104 5.202 4.070 1 T 3.897e+07 0.00e+00 a 0 44 66 0 105 5.204 3.915 1 T 2.593e+07 0.00e+00 a 0 44 65 0 106 5.054 3.471 1 T 2.307e+07 0.00e+00 a 0 159 186 0 107 5.052 3.385 1 T 1.407e+07 0.00e+00 a 0 159 185 0 110 4.261 2.359 1 T 2.136e+07 0.00e+00 a 0 56 58 0 112 4.259 1.979 1 T 1.160e+07 0.00e+00 a 0 56 59 0 113 4.261 2.048 1 T 5.804e+06 0.00e+00 a 0 56 62 0 114 4.256 2.111 1 T 5.554e+06 0.00e+00 a 0 56 63 0 116 4.469 2.261 1 T 1.714e+07 0.00e+00 a 0 176 178 0 117 4.470 1.938 1 T 2.433e+07 0.00e+00 a 0 176 184 0 118 3.918 8.311 1 T 1.963e+07 0.00e+00 a 0 275 273 0 119 4.410 9.022 1 T 1.023e+07 0.00e+00 a 0 99 108 0 #121 4.468 8.018 1 T 4.654e+06 0.00e+00 a 0 176 221 0 122 3.473 8.411 1 T 8.669e+06 0.00e+00 a 0 186 190 0 123 3.379 8.410 1 T 3.239e+06 0.00e+00 a 0 185 190 0 124 3.468 7.841 1 T 4.418e+06 0.00e+00 a 0 186 157 0 125 3.386 7.839 1 T 7.322e+06 0.00e+00 a 0 185 157 0 126 2.815 7.849 1 T 6.123e+06 0.00e+00 a 0 24 31 0 127 3.295 8.354 1 T 4.620e+06 0.00e+00 a 0 225 232 0 128 2.737 8.352 1 T 5.386e+06 0.00e+00 a 0 226 232 0 129 4.326 6.952 1 T 6.395e+06 0.00e+00 a 0 110 119 0 130 3.284 6.951 1 T 1.623e+07 0.00e+00 a 0 225 119 0 131 2.730 6.953 1 T 4.689e+06 0.00e+00 a 0 226 119 0 132 5.054 8.412 1 T 4.313e+06 0.00e+00 a 0 159 190 0 133 4.413 7.398 1 T 3.686e+06 0.00e+00 a 0 99 147 0 134 3.914 7.983 1 T 8.934e+06 0.00e+00 a 0 65 70 0 135 4.082 7.984 1 T 6.220e+06 0.00e+00 a 0 66 70 0 136 3.961 7.917 1 T 4.436e+06 0.00e+00 a 0 37 42 0 137 4.331 7.851 1 T 7.763e+06 0.00e+00 a 0 22 31 0 138 4.412 8.753 1 T 5.801e+06 0.00e+00 a 0 99 167 0 139 4.242 8.755 1 T 2.441e+06 0.00e+00 a 0 102 167 0 140 3.257 8.755 1 T 2.559e+06 0.00e+00 a 0 101 167 0 141 1.300 8.752 1 T 1.613e+07 0.00e+00 a 0 150 167 0 143 8.311 8.690 1 T 4.003e+06 0.00e+00 a 0 273 2 0 144 8.685 8.833 1 T 4.352e+06 0.00e+00 a 0 2 9 0 146 4.594 7.853 1 T 2.729e+06 0.00e+00 a 0 11 31 0 147 2.712 7.848 1 T 2.610e+06 0.00e+00 a 0 14 31 0 149 5.201 7.987 1 T 2.413e+06 0.00e+00 a 0 44 70 0 150 7.989 9.022 1 T 3.653e+06 0.00e+00 a 0 70 108 0 151 7.983 8.092 1 T 2.254e+07 0.00e+00 a 0 70 97 0 152 2.703 8.098 1 T 2.640e+06 0.00e+00 a 0 47 97 0 154 3.179 8.096 1 T 8.436e+06 0.00e+00 a 0 46 97 0 155 2.853 8.095 1 T 4.187e+06 0.00e+00 a 0 114 97 0 156 1.941 8.409 1 T 0.000e+00 0.00e+00 - 0 184 190 0 157 2.265 8.409 1 T 0.000e+00 0.00e+00 - 0 178 190 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 . 11 ppm . . . 4.79 . . 30412 1 2 . . H 1 H 1 . 11 ppm . . . 4.79 . . 30412 1 stop_ save_