data_31088 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31088 _Entry.Title ; Solution NMR structure of a multifunctional synthetic peptide Hp-MAP3 derived from Temporin-PTa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-05-31 _Entry.Accession_date 2023-05-31 _Entry.Last_release_date 2023-09-19 _Entry.Original_release_date 2023-09-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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_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 C. Freitas C. D.P. . . 31088 2 L. Migliolo L. . . . 31088 3 P. Silva P. S. . . 31088 4 L. Liao L. M. . . 31088 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 31088 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31088 spectral_peak_list 1 31088 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 31088 '1H chemical shifts' 117 31088 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 . . 2024-06-20 . original BMRB . 31088 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8T01 'BMRB Entry Tracking System' 31088 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31088 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of a multifunctional synthetic peptide Hp-MAP3 derived from Temporin-PTa. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 C. Freitas C. D.P. . . 31088 1 2 L. Migliolo L. . . . 31088 1 3 P. Silva P. S. . . 31088 1 4 L. Liao L. M. . . 31088 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31088 _Assembly.ID 1 _Assembly.Name 'Hp-MAP3 peptide' _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 unit_1 1 $entity_1 A A yes . . . . . . 31088 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31088 _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 ; LLKKVLALLKKVL ; _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1483.021 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The Hp-MAP3 peptide is an analog derived from Temporin-PTa. The primary sequence of the parent peptide was used as a template for rational design, using amino acid residues for charge modification and hydrophobicity. Thus obtaining an amphipathic peptide. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . LEU . 31088 1 2 . LEU . 31088 1 3 . LYS . 31088 1 4 . LYS . 31088 1 5 . VAL . 31088 1 6 . LEU . 31088 1 7 . ALA . 31088 1 8 . LEU . 31088 1 9 . LEU . 31088 1 10 . LYS . 31088 1 11 . LYS . 31088 1 12 . VAL . 31088 1 13 . LEU . 31088 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 . LEU 1 1 31088 1 . LEU 2 2 31088 1 . LYS 3 3 31088 1 . LYS 4 4 31088 1 . VAL 5 5 31088 1 . LEU 6 6 31088 1 . ALA 7 7 31088 1 . LEU 8 8 31088 1 . LEU 9 9 31088 1 . LYS 10 10 31088 1 . LYS 11 11 31088 1 . VAL 12 12 31088 1 . LEU 13 13 31088 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 31088 _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 . 395594 organism . 'Pulchrana picturata' 'Pulchrana picturata' . . Eukaryota Metazoa Pulchrana picturata . . . . . . . . . . . . . 31088 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 31088 _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' . . . . . . . . . . . . . . . . 31088 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31088 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM Hp-MAP3 (peptide), 75 mM [U-98% 2H] SDS-d25, 0.05 % [U-98% 2H] DSS-D6, 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 'Hp-MAP3 (peptide)' 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 31088 1 2 SDS-d25 '[U-98% 2H]' . . . . . . 75 . . mM . . . . 31088 1 3 DSS-D6 '[U-98% 2H]' . . . . . . 0.05 . . % . . . . 31088 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 31088 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' neutral . 'Not defined' 31088 1 pH 6.8 . pH 31088 1 pressure 1 . atm 31088 1 temperature 298 . K 31088 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31088 _Software.ID 1 _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' . . 31088 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31088 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31088 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31088 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31088 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31088 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis Assign' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31088 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31088 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31088 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31088 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31088 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31088 _Software.ID 5 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 31088 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31088 5 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 31088 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 31088 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'AVANCE III' . 500 . . . 31088 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 31088 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31088 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31088 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31088 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 31088 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 carbons' . . . . ppm 0 internal direct 1.0 . . . . . 31088 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31088 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 31088 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' . . . 31088 1 2 '2D 1H-1H TOCSY' . . . 31088 1 3 '2D 1H-13C HSQC' . . . 31088 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 LEU HA H 1 4.027 0.0 . 1 . . 141 . A 1 LEU HA . 31088 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.589 0.0 . 1 . . 146 . A 1 LEU HB2 . 31088 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.589 0.0 . 1 . . 147 . A 1 LEU HB3 . 31088 1 4 . 1 . 1 1 1 LEU HD11 H 1 1.026 0.0 . 2 . . 142 . A 1 LEU HD11 . 31088 1 5 . 1 . 1 1 1 LEU HD12 H 1 1.026 0.0 . 2 . . 142 . A 1 LEU HD12 . 31088 1 6 . 1 . 1 1 1 LEU HD13 H 1 1.026 0.0 . 2 . . 142 . A 1 LEU HD13 . 31088 1 7 . 1 . 1 1 1 LEU HD21 H 1 1.026 0.0 . 2 . . 143 . A 1 LEU HD21 . 31088 1 8 . 1 . 1 1 1 LEU HD22 H 1 1.026 0.0 . 2 . . 143 . A 1 LEU HD22 . 31088 1 9 . 1 . 1 1 1 LEU HD23 H 1 1.026 0.0 . 2 . . 143 . A 1 LEU HD23 . 31088 1 10 . 1 . 1 1 1 LEU CB C 13 41.802 . . 1 . . 148 . A 1 LEU CB . 31088 1 11 . 1 . 1 1 1 LEU CD1 C 13 24.514 . . 1 . . 144 . A 1 LEU CD1 . 31088 1 12 . 1 . 1 1 1 LEU CD2 C 13 24.514 . . 1 . . 145 . A 1 LEU CD2 . 31088 1 13 . 1 . 1 2 2 LEU H H 1 7.681 0.0 . 1 . . 93 . A 2 LEU H . 31088 1 14 . 1 . 1 2 2 LEU HA H 1 4.129 0.0 . 1 . . 94 . A 2 LEU HA . 31088 1 15 . 1 . 1 2 2 LEU HD11 H 1 0.967 0.0 . 2 . . 96 . A 2 LEU HD11 . 31088 1 16 . 1 . 1 2 2 LEU HD12 H 1 0.967 0.0 . 2 . . 96 . A 2 LEU HD12 . 31088 1 17 . 1 . 1 2 2 LEU HD13 H 1 0.967 0.0 . 2 . . 96 . A 2 LEU HD13 . 31088 1 18 . 1 . 1 2 2 LEU HD21 H 1 0.967 0.0 . 2 . . 97 . A 2 LEU HD21 . 31088 1 19 . 1 . 1 2 2 LEU HD22 H 1 0.967 0.0 . 2 . . 97 . A 2 LEU HD22 . 31088 1 20 . 1 . 1 2 2 LEU HD23 H 1 0.967 0.0 . 2 . . 97 . A 2 LEU HD23 . 31088 1 21 . 1 . 1 2 2 LEU CA C 13 57.804 . . 1 . . 95 . A 2 LEU CA . 31088 1 22 . 1 . 1 2 2 LEU CD1 C 13 25.075 . . 1 . . 110 . A 2 LEU CD1 . 31088 1 23 . 1 . 1 2 2 LEU CD2 C 13 25.075 . . 1 . . 111 . A 2 LEU CD2 . 31088 1 24 . 1 . 1 3 3 LYS H H 1 7.938 0.0 . 1 . . 74 . A 3 LYS H . 31088 1 25 . 1 . 1 3 3 LYS HA H 1 4.165 0.0 . 1 . . 73 . A 3 LYS HA . 31088 1 26 . 1 . 1 3 3 LYS HB2 H 1 2.023 0.0 . 2 . . 105 . A 3 LYS HB2 . 31088 1 27 . 1 . 1 3 3 LYS HB3 H 1 2.023 0.0 . 2 . . 106 . A 3 LYS HB3 . 31088 1 28 . 1 . 1 3 3 LYS HG2 H 1 1.575 0.0 . 2 . . 108 . A 3 LYS HG2 . 31088 1 29 . 1 . 1 3 3 LYS HG3 H 1 1.575 0.0 . 2 . . 109 . A 3 LYS HG3 . 31088 1 30 . 1 . 1 3 3 LYS HD2 H 1 1.739 0.0 . 2 . . 102 . A 3 LYS HD2 . 31088 1 31 . 1 . 1 3 3 LYS HD3 H 1 1.739 0.0 . 2 . . 103 . A 3 LYS HD3 . 31088 1 32 . 1 . 1 3 3 LYS HE2 H 1 3.009 0.0 . 2 . . 99 . A 3 LYS HE2 . 31088 1 33 . 1 . 1 3 3 LYS HE3 H 1 3.009 0.0 . 2 . . 100 . A 3 LYS HE3 . 31088 1 34 . 1 . 1 3 3 LYS CA C 13 57.650 . . 1 . . 76 . A 3 LYS CA . 31088 1 35 . 1 . 1 3 3 LYS CB C 13 32.116 . . 1 . . 104 . A 3 LYS CB . 31088 1 36 . 1 . 1 3 3 LYS CG C 13 25.540 . . 1 . . 107 . A 3 LYS CG . 31088 1 37 . 1 . 1 3 3 LYS CD C 13 29.235 . . 1 . . 101 . A 3 LYS CD . 31088 1 38 . 1 . 1 3 3 LYS CE C 13 42.236 . . 1 . . 98 . A 3 LYS CE . 31088 1 39 . 1 . 1 4 4 LYS H H 1 8.278 0.0 . 1 . . 60 . A 4 LYS H . 31088 1 40 . 1 . 1 4 4 LYS HA H 1 3.955 0.0 . 1 . . 59 . A 4 LYS HA . 31088 1 41 . 1 . 1 4 4 LYS HB2 H 1 1.856 0.0 . 2 . . 61 . A 4 LYS HB2 . 31088 1 42 . 1 . 1 4 4 LYS HB3 H 1 1.926 0.0 . 2 . . 62 . A 4 LYS HB3 . 31088 1 43 . 1 . 1 4 4 LYS HG2 H 1 1.566 0.0 . 2 . . 65 . A 4 LYS HG2 . 31088 1 44 . 1 . 1 4 4 LYS HG3 H 1 1.444 0.0 . 2 . . 66 . A 4 LYS HG3 . 31088 1 45 . 1 . 1 4 4 LYS HD2 H 1 1.733 0.0 . 2 . . 63 . A 4 LYS HD2 . 31088 1 46 . 1 . 1 4 4 LYS HD3 H 1 1.733 0.0 . 2 . . 64 . A 4 LYS HD3 . 31088 1 47 . 1 . 1 4 4 LYS HE2 H 1 3.030 0.0 . 1 . . 67 . A 4 LYS HE2 . 31088 1 48 . 1 . 1 4 4 LYS HE3 H 1 3.030 0.0 . 1 . . 68 . A 4 LYS HE3 . 31088 1 49 . 1 . 1 4 4 LYS CA C 13 60.175 . . 1 . . 75 . A 4 LYS CA . 31088 1 50 . 1 . 1 4 4 LYS CB C 13 32.125 . . 1 . . 70 . A 4 LYS CB . 31088 1 51 . 1 . 1 4 4 LYS CG C 13 25.543 0.0 . 1 . . 69 . A 4 LYS CG . 31088 1 52 . 1 . 1 4 4 LYS CD C 13 29.277 . . 1 . . 71 . A 4 LYS CD . 31088 1 53 . 1 . 1 4 4 LYS CE C 13 42.308 . . 1 . . 72 . A 4 LYS CE . 31088 1 54 . 1 . 1 5 5 VAL H H 1 7.627 0.0 . 1 . . 51 . A 5 VAL H . 31088 1 55 . 1 . 1 5 5 VAL HA H 1 3.624 0.0 . 1 . . 52 . A 5 VAL HA . 31088 1 56 . 1 . 1 5 5 VAL HB H 1 2.205 0.0 . 1 . . 53 . A 5 VAL HB . 31088 1 57 . 1 . 1 5 5 VAL HG11 H 1 1.057 0.0 . 2 . . 55 . A 5 VAL HG11 . 31088 1 58 . 1 . 1 5 5 VAL HG12 H 1 1.057 0.0 . 2 . . 55 . A 5 VAL HG12 . 31088 1 59 . 1 . 1 5 5 VAL HG13 H 1 1.057 0.0 . 2 . . 55 . A 5 VAL HG13 . 31088 1 60 . 1 . 1 5 5 VAL HG21 H 1 0.948 0.0 . 2 . . 56 . A 5 VAL HG21 . 31088 1 61 . 1 . 1 5 5 VAL HG22 H 1 0.948 0.0 . 2 . . 56 . A 5 VAL HG22 . 31088 1 62 . 1 . 1 5 5 VAL HG23 H 1 0.948 0.0 . 2 . . 56 . A 5 VAL HG23 . 31088 1 63 . 1 . 1 5 5 VAL CB C 13 31.559 . . 1 . . 54 . A 5 VAL CB . 31088 1 64 . 1 . 1 5 5 VAL CG1 C 13 23.086 . . 2 . . 57 . A 5 VAL CG1 . 31088 1 65 . 1 . 1 5 5 VAL CG2 C 13 21.439 . . 2 . . 58 . A 5 VAL CG2 . 31088 1 66 . 1 . 1 6 6 LEU H H 1 8.178 0.001 . 1 . . 90 . A 6 LEU H . 31088 1 67 . 1 . 1 6 6 LEU HA H 1 4.038 0.0 . 1 . . 91 . A 6 LEU HA . 31088 1 68 . 1 . 1 6 6 LEU HB2 H 1 1.645 0.0 . 2 . . 138 . A 6 LEU HB2 . 31088 1 69 . 1 . 1 6 6 LEU HB3 H 1 1.645 0.0 . 2 . . 140 . A 6 LEU HB3 . 31088 1 70 . 1 . 1 6 6 LEU HD11 H 1 0.895 0.0 . 2 . . 123 . A 6 LEU HD11 . 31088 1 71 . 1 . 1 6 6 LEU HD12 H 1 0.895 0.0 . 2 . . 123 . A 6 LEU HD12 . 31088 1 72 . 1 . 1 6 6 LEU HD13 H 1 0.895 0.0 . 2 . . 123 . A 6 LEU HD13 . 31088 1 73 . 1 . 1 6 6 LEU HD21 H 1 0.895 0.0 . 2 . . 124 . A 6 LEU HD21 . 31088 1 74 . 1 . 1 6 6 LEU HD22 H 1 0.895 0.0 . 2 . . 124 . A 6 LEU HD22 . 31088 1 75 . 1 . 1 6 6 LEU HD23 H 1 0.895 0.0 . 2 . . 124 . A 6 LEU HD23 . 31088 1 76 . 1 . 1 6 6 LEU CA C 13 58.021 . . 1 . . 92 . A 6 LEU CA . 31088 1 77 . 1 . 1 6 6 LEU CB C 13 41.382 . . 1 . . 139 . A 6 LEU CB . 31088 1 78 . 1 . 1 6 6 LEU CD1 C 13 23.204 . . 1 . . 121 . A 6 LEU CD1 . 31088 1 79 . 1 . 1 6 6 LEU CD2 C 13 23.204 . . 1 . . 122 . A 6 LEU CD2 . 31088 1 80 . 1 . 1 7 7 ALA H H 1 7.634 0.0 . 1 . . 1 . A 7 ALA H . 31088 1 81 . 1 . 1 7 7 ALA HA H 1 4.056 0.0 . 1 . . 2 . A 7 ALA HA . 31088 1 82 . 1 . 1 7 7 ALA HB1 H 1 1.524 0.0 . 1 . . 3 . A 7 ALA HB1 . 31088 1 83 . 1 . 1 7 7 ALA HB2 H 1 1.524 0.0 . 1 . . 3 . A 7 ALA HB2 . 31088 1 84 . 1 . 1 7 7 ALA HB3 H 1 1.524 0.0 . 1 . . 3 . A 7 ALA HB3 . 31088 1 85 . 1 . 1 7 7 ALA CA C 13 55.016 . . 1 . . 5 . A 7 ALA CA . 31088 1 86 . 1 . 1 7 7 ALA CB C 13 18.148 0.0 . 1 . . 4 . A 7 ALA CB . 31088 1 87 . 1 . 1 8 8 LEU H H 1 7.681 0.0 . 1 . . 80 . A 8 LEU H . 31088 1 88 . 1 . 1 8 8 LEU HA H 1 4.131 0.0 . 1 . . 81 . A 8 LEU HA . 31088 1 89 . 1 . 1 8 8 LEU HB2 H 1 1.918 0.0 . 2 . . 83 . A 8 LEU HB2 . 31088 1 90 . 1 . 1 8 8 LEU HB3 H 1 1.918 0.0 . 2 . . 84 . A 8 LEU HB3 . 31088 1 91 . 1 . 1 8 8 LEU HG H 1 1.829 0.0 . 1 . . 86 . A 8 LEU HG . 31088 1 92 . 1 . 1 8 8 LEU HD11 H 1 0.940 0.0 . 1 . . 88 . A 8 LEU HD11 . 31088 1 93 . 1 . 1 8 8 LEU HD12 H 1 0.940 0.0 . 1 . . 88 . A 8 LEU HD12 . 31088 1 94 . 1 . 1 8 8 LEU HD13 H 1 0.940 0.0 . 1 . . 88 . A 8 LEU HD13 . 31088 1 95 . 1 . 1 8 8 LEU CA C 13 57.768 . . 1 . . 82 . A 8 LEU CA . 31088 1 96 . 1 . 1 8 8 LEU CB C 13 41.860 . . 1 . . 85 . A 8 LEU CB . 31088 1 97 . 1 . 1 8 8 LEU CG C 13 27.114 . . 1 . . 87 . A 8 LEU CG . 31088 1 98 . 1 . 1 8 8 LEU CD1 C 13 23.806 . . 1 . . 89 . A 8 LEU CD1 . 31088 1 99 . 1 . 1 8 8 LEU CD2 C 13 23.806 . . 1 . . 129 . A 8 LEU CD2 . 31088 1 100 . 1 . 1 9 9 LEU H H 1 8.178 0.001 . 1 . . 77 . A 9 LEU H . 31088 1 101 . 1 . 1 9 9 LEU HA H 1 4.020 0.001 . 1 . . 78 . A 9 LEU HA . 31088 1 102 . 1 . 1 9 9 LEU HB2 H 1 1.898 0.0 . 2 . . 125 . A 9 LEU HB2 . 31088 1 103 . 1 . 1 9 9 LEU HB3 H 1 1.898 0.0 . 2 . . 126 . A 9 LEU HB3 . 31088 1 104 . 1 . 1 9 9 LEU HG H 1 1.793 0.0 . 1 . . 128 . A 9 LEU HG . 31088 1 105 . 1 . 1 9 9 LEU HD11 H 1 0.856 0.0 . 1 . . 116 . A 9 LEU HD11 . 31088 1 106 . 1 . 1 9 9 LEU HD12 H 1 0.856 0.0 . 1 . . 116 . A 9 LEU HD12 . 31088 1 107 . 1 . 1 9 9 LEU HD13 H 1 0.856 0.0 . 1 . . 116 . A 9 LEU HD13 . 31088 1 108 . 1 . 1 9 9 LEU HD21 H 1 0.856 0.0 . 1 . . 117 . A 9 LEU HD21 . 31088 1 109 . 1 . 1 9 9 LEU HD22 H 1 0.856 0.0 . 1 . . 117 . A 9 LEU HD22 . 31088 1 110 . 1 . 1 9 9 LEU HD23 H 1 0.856 0.0 . 1 . . 117 . A 9 LEU HD23 . 31088 1 111 . 1 . 1 9 9 LEU CA C 13 57.880 . . 1 . . 79 . A 9 LEU CA . 31088 1 112 . 1 . 1 9 9 LEU CB C 13 41.810 . . 1 . . 112 . A 9 LEU CB . 31088 1 113 . 1 . 1 9 9 LEU CG C 13 27.164 . . 1 . . 127 . A 9 LEU CG . 31088 1 114 . 1 . 1 9 9 LEU CD1 C 13 23.563 . . 1 . . 130 . A 9 LEU CD1 . 31088 1 115 . 1 . 1 9 9 LEU CD2 C 13 23.563 . . 1 . . 118 . A 9 LEU CD2 . 31088 1 116 . 1 . 1 10 10 LYS H H 1 7.977 0.0 . 1 . . 36 . A 10 LYS H . 31088 1 117 . 1 . 1 10 10 LYS HA H 1 4.044 0.0 . 1 . . 37 . A 10 LYS HA . 31088 1 118 . 1 . 1 10 10 LYS HB2 H 1 1.896 0.0 . 2 . . 48 . A 10 LYS HB2 . 31088 1 119 . 1 . 1 10 10 LYS HB3 H 1 1.895 0.006 . 2 . . 49 . A 10 LYS HB3 . 31088 1 120 . 1 . 1 10 10 LYS HG2 H 1 1.533 0.0 . 2 . . 135 . A 10 LYS HG2 . 31088 1 121 . 1 . 1 10 10 LYS HG3 H 1 1.533 0.0 . 2 . . 137 . A 10 LYS HG3 . 31088 1 122 . 1 . 1 10 10 LYS HD2 H 1 1.701 0.0 . 2 . . 44 . A 10 LYS HD2 . 31088 1 123 . 1 . 1 10 10 LYS HD3 H 1 1.701 0.0 . 2 . . 45 . A 10 LYS HD3 . 31088 1 124 . 1 . 1 10 10 LYS HE2 H 1 2.973 0.0 . 2 . . 41 . A 10 LYS HE2 . 31088 1 125 . 1 . 1 10 10 LYS HE3 H 1 2.973 0.0 . 2 . . 42 . A 10 LYS HE3 . 31088 1 126 . 1 . 1 10 10 LYS CA C 13 58.217 . . 1 . . 38 . A 10 LYS CA . 31088 1 127 . 1 . 1 10 10 LYS CB C 13 32.058 . . 1 . . 50 . A 10 LYS CB . 31088 1 128 . 1 . 1 10 10 LYS CG C 13 25.503 . . 1 . . 40 . A 10 LYS CG . 31088 1 129 . 1 . 1 10 10 LYS CD C 13 29.187 . . 1 . . 39 . A 10 LYS CD . 31088 1 130 . 1 . 1 10 10 LYS CE C 13 42.145 . . 1 . . 43 . A 10 LYS CE . 31088 1 131 . 1 . 1 11 11 LYS H H 1 7.685 0.0 . 1 . . 24 . A 11 LYS H . 31088 1 132 . 1 . 1 11 11 LYS HA H 1 4.233 0.0 . 1 . . 25 . A 11 LYS HA . 31088 1 133 . 1 . 1 11 11 LYS HB2 H 1 2.072 0.0 . 2 . . 113 . A 11 LYS HB2 . 31088 1 134 . 1 . 1 11 11 LYS HB3 H 1 2.072 0.0 . 2 . . 114 . A 11 LYS HB3 . 31088 1 135 . 1 . 1 11 11 LYS HG2 H 1 1.450 0.0 . 2 . . 31 . A 11 LYS HG2 . 31088 1 136 . 1 . 1 11 11 LYS HG3 H 1 1.567 0.0 . 2 . . 32 . A 11 LYS HG3 . 31088 1 137 . 1 . 1 11 11 LYS HD2 H 1 1.731 0.0 . 2 . . 34 . A 11 LYS HD2 . 31088 1 138 . 1 . 1 11 11 LYS HD3 H 1 1.731 0.0 . 2 . . 35 . A 11 LYS HD3 . 31088 1 139 . 1 . 1 11 11 LYS HE2 H 1 3.026 0.0 . 2 . . 26 . A 11 LYS HE2 . 31088 1 140 . 1 . 1 11 11 LYS HE3 H 1 3.026 0.0 . 2 . . 27 . A 11 LYS HE3 . 31088 1 141 . 1 . 1 11 11 LYS CA C 13 58.247 . . 1 . . 29 . A 11 LYS CA . 31088 1 142 . 1 . 1 11 11 LYS CB C 13 32.971 . . 1 . . 115 . A 11 LYS CB . 31088 1 143 . 1 . 1 11 11 LYS CG C 13 25.549 . . 1 . . 30 . A 11 LYS CG . 31088 1 144 . 1 . 1 11 11 LYS CD C 13 29.204 . . 1 . . 33 . A 11 LYS CD . 31088 1 145 . 1 . 1 11 11 LYS CE C 13 42.231 . . 1 . . 28 . A 11 LYS CE . 31088 1 146 . 1 . 1 12 12 VAL H H 1 7.612 0.0 . 1 . . 6 . A 12 VAL H . 31088 1 147 . 1 . 1 12 12 VAL HA H 1 4.353 0.0 . 1 . . 7 . A 12 VAL HA . 31088 1 148 . 1 . 1 12 12 VAL HB H 1 2.330 0.0 . 1 . . 9 . A 12 VAL HB . 31088 1 149 . 1 . 1 12 12 VAL HG11 H 1 0.986 0.0 . 2 . . 11 . A 12 VAL HG11 . 31088 1 150 . 1 . 1 12 12 VAL HG12 H 1 0.986 0.0 . 2 . . 11 . A 12 VAL HG12 . 31088 1 151 . 1 . 1 12 12 VAL HG13 H 1 0.986 0.0 . 2 . . 11 . A 12 VAL HG13 . 31088 1 152 . 1 . 1 12 12 VAL HG21 H 1 1.034 0.0 . 2 . . 12 . A 12 VAL HG21 . 31088 1 153 . 1 . 1 12 12 VAL HG22 H 1 1.034 0.0 . 2 . . 12 . A 12 VAL HG22 . 31088 1 154 . 1 . 1 12 12 VAL HG23 H 1 1.034 0.0 . 2 . . 12 . A 12 VAL HG23 . 31088 1 155 . 1 . 1 12 12 VAL CA C 13 62.288 . . 1 . . 8 . A 12 VAL CA . 31088 1 156 . 1 . 1 12 12 VAL CB C 13 33.161 . . 1 . . 10 . A 12 VAL CB . 31088 1 157 . 1 . 1 12 12 VAL CG1 C 13 21.679 . . 2 . . 14 . A 12 VAL CG1 . 31088 1 158 . 1 . 1 12 12 VAL CG2 C 13 19.935 . . 2 . . 13 . A 12 VAL CG2 . 31088 1 159 . 1 . 1 13 13 LEU H H 1 7.461 0.0 . 1 . . 15 . A 13 LEU H . 31088 1 160 . 1 . 1 13 13 LEU HA H 1 4.232 0.0 . 1 . . 16 . A 13 LEU HA . 31088 1 161 . 1 . 1 13 13 LEU HB2 H 1 1.606 0.0 . 2 . . 18 . A 13 LEU HB2 . 31088 1 162 . 1 . 1 13 13 LEU HB3 H 1 1.691 0.0 . 2 . . 19 . A 13 LEU HB3 . 31088 1 163 . 1 . 1 13 13 LEU HG H 1 1.783 0.0 . 1 . . 133 . A 13 LEU HG . 31088 1 164 . 1 . 1 13 13 LEU HD11 H 1 0.897 0.0 . 1 . . 20 . A 13 LEU HD11 . 31088 1 165 . 1 . 1 13 13 LEU HD12 H 1 0.897 0.0 . 1 . . 20 . A 13 LEU HD12 . 31088 1 166 . 1 . 1 13 13 LEU HD13 H 1 0.897 0.0 . 1 . . 20 . A 13 LEU HD13 . 31088 1 167 . 1 . 1 13 13 LEU CA C 13 56.576 0.001 . 1 . . 17 . A 13 LEU CA . 31088 1 168 . 1 . 1 13 13 LEU CB C 13 43.119 . . 1 . . 22 . A 13 LEU CB . 31088 1 169 . 1 . 1 13 13 LEU CG C 13 27.145 . . 1 . . 132 . A 13 LEU CG . 31088 1 170 . 1 . 1 13 13 LEU CD1 C 13 25.852 . . 1 . . 119 . A 13 LEU CD1 . 31088 1 171 . 1 . 1 13 13 LEU CD2 C 13 25.852 . . 1 . . 120 . A 13 LEU CD2 . 31088 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 31088 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _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 7.634 4.056 1 T 1.040e+06 0.00e+00 a 0 H.7 HA.7 2 7.634 1.524 1 T 1.909e+06 0.00e+00 a 0 H.7 QB.7 3 4.056 1.524 1 T 8.975e+05 0.00e+00 a 0 HA.7 QB.7 4 1.524 4.056 1 T 3.318e+06 0.00e+00 a 0 QB.7 HA.7 5 1.524 7.634 1 T 2.366e+06 0.00e+00 a 0 QB.7 H.7 6 7.612 4.353 1 T 7.891e+05 0.00e+00 a 0 H.12 HA.12 7 7.612 2.330 1 T 5.349e+05 0.00e+00 a 0 H.12 HB.12 8 7.612 1.034 1 T 1.900e+06 0.00e+00 a 0 H.12 QG2.12 9 7.612 0.986 1 T 9.153e+05 0.00e+00 a 0 H.12 QG1.12 10 2.330 7.612 1 T 3.441e+05 0.00e+00 a 0 HB.12 H.12 11 1.034 7.612 1 T 1.732e+06 0.00e+00 a 0 QG2.12 H.12 12 0.986 7.612 1 T 7.337e+05 0.00e+00 a 0 QG1.12 H.12 13 1.034 4.353 1 T 1.211e+06 0.00e+00 a 0 QG2.12 HA.12 15 2.330 4.353 1 T 1.408e+06 0.00e+00 a 0 HB.12 HA.12 16 1.034 2.330 1 T 1.576e+06 0.00e+00 a 0 QG2.12 HB.12 17 0.986 2.330 1 T 1.329e+06 0.00e+00 a 0 QG1.12 HB.12 18 2.330 1.034 1 T 9.659e+05 0.00e+00 a 0 HB.12 QG2.12 19 2.330 0.986 1 T 7.195e+05 0.00e+00 a 0 HB.12 QG1.12 20 7.461 4.232 1 T 8.570e+05 0.00e+00 a 0 H.13 HA.13 21 7.461 4.353 1 T 4.554e+05 0.00e+00 a 0 H.13 HA.12 22 7.612 7.461 1 T 1.361e+06 0.00e+00 a 0 H.12 H.13 23 7.461 7.612 1 T 1.372e+06 0.00e+00 a 0 H.13 H.12 24 7.461 0.897 1 T 6.848e+05 0.00e+00 a 0 H.13 QD1.13 25 7.461 1.606 1 T 6.767e+05 0.00e+00 a 0 H.13 HB2.13 26 7.461 1.691 1 T 8.977e+05 0.00e+00 a 0 H.13 HB3.13 27 4.232 0.897 1 T 4.246e+05 0.00e+00 a 0 HA.13 QD1.13 28 1.691 7.461 1 T 5.457e+05 0.00e+00 a 0 HB3.13 H.13 29 1.606 7.461 1 T 4.574e+05 0.00e+00 a 0 HB2.13 H.13 30 0.897 7.461 1 T 8.973e+05 0.00e+00 a 0 QD1.13 H.13 31 1.690 4.232 1 T 6.601e+05 0.00e+00 a 0 HB3.13 HA.13 32 1.606 4.231 1 T 6.599e+05 0.00e+00 a 0 HB2.13 HA.13 33 0.897 4.232 1 T 3.278e+06 0.00e+00 a 0 QD1.13 HA.13 34 0.897 1.606 1 T 3.544e+06 0.00e+00 a 0 QD1.13 HB2.13 35 0.897 1.691 1 T 2.325e+06 0.00e+00 a 0 QD1.13 HB3.13 37 1.690 0.897 1 T 1.370e+06 0.00e+00 a 0 HB3.13 QD1.13 38 7.685 4.233 1 T 1.065e+06 0.00e+00 a 0 H.11 HA.11 39 7.612 4.233 1 T 5.919e+05 0.00e+00 a 0 H.12 HA.11 40 7.685 7.461 1 T 3.251e+05 0.00e+00 a 0 H.11 H.13 41 7.461 7.685 1 T 3.170e+05 0.00e+00 a 0 H.13 H.11 42 1.567 3.026 1 T 5.868e+05 0.00e+00 a 0 HG3.11 HE2.11 43 1.450 3.026 1 T 4.342e+05 0.00e+00 a 0 HG2.11 HE2.11 44 1.731 3.026 1 T 2.038e+06 0.00e+00 a 0 HD3.11 HE3.11 45 1.731 7.684 1 T 1.350e+06 0.00e+00 a 0 HD3.11 H.11 46 1.567 7.685 1 T 3.869e+05 0.00e+00 a 0 HG3.11 H.11 47 1.731 4.233 1 T 8.128e+05 0.00e+00 a 0 HD3.11 HA.11 48 1.567 4.233 1 T 5.251e+05 0.00e+00 a 0 HG3.11 HA.11 49 3.026 1.731 1 T 2.156e+06 0.00e+00 a 0 HE2.11 HD3.11 50 1.450 1.731 1 T 2.272e+06 0.00e+00 a 0 HG2.11 HD2.11 51 1.567 1.731 1 T 5.599e+06 0.00e+00 a 0 HG3.11 HD2.11 52 3.027 1.567 1 T 8.782e+05 0.00e+00 a 0 HE2.11 HG3.11 53 3.027 1.450 1 T 5.742e+05 0.00e+00 a 0 HE2.11 HG2.11 54 1.731 1.450 1 T 2.264e+06 0.00e+00 a 0 HD2.11 HG2.11 55 1.731 1.567 1 T 5.117e+06 0.00e+00 a 0 HD2.11 HG3.11 56 1.566 1.450 1 T 3.214e+06 0.00e+00 a 0 HG3.11 HG2.11 57 1.450 1.566 1 T 3.149e+06 0.00e+00 a 0 HG2.11 HG3.11 58 7.684 1.731 1 T 1.474e+06 0.00e+00 a 0 H.11 HD2.11 59 7.977 4.044 1 T 1.343e+06 0.00e+00 a 0 H.10 HA.10 60 7.461 4.044 1 T 3.771e+05 0.00e+00 a 0 H.13 HA.10 61 7.684 4.044 1 T 1.246e+06 0.00e+00 a 0 H.11 HA.10 62 7.685 7.977 1 T 9.153e+05 0.00e+00 a 0 H.11 H.10 63 7.976 7.685 1 T 8.236e+05 0.00e+00 a 0 H.10 H.11 64 4.044 7.976 1 T 6.410e+05 0.00e+00 a 0 HA.10 H.10 65 1.701 2.973 1 T 1.126e+06 0.00e+00 a 0 HD3.10 HE3.10 67 1.700 4.044 1 T 1.391e+06 0.00e+00 a 0 HD3.10 HA.10 68 2.973 1.701 1 T 1.094e+06 0.00e+00 a 0 HE2.10 HD2.10 69 4.044 1.701 1 T 6.739e+05 0.00e+00 a 0 HA.10 HD2.10 70 7.977 1.700 1 T 7.432e+05 0.00e+00 a 0 H.10 HD3.10 71 1.896 7.976 1 T 1.139e+06 0.00e+00 a 0 HB3.10 H.10 72 1.896 4.044 1 T 2.180e+06 0.00e+00 a 0 HB3.10 HA.10 73 1.701 1.896 1 T 2.316e+06 0.00e+00 a 0 HD2.10 HB2.10 74 1.896 1.701 1 T 1.920e+06 0.00e+00 a 0 HB3.10 HD3.10 75 7.977 1.896 1 T 1.364e+06 0.00e+00 a 0 H.10 HB2.10 76 2.206 3.624 1 T 2.484e+05 0.00e+00 a 0 HB.5 HA.5 77 7.627 3.624 1 T 7.005e+05 0.00e+00 a 0 H.5 HA.5 78 2.205 7.627 1 T 5.882e+05 0.00e+00 a 0 HB.5 H.5 79 1.057 7.627 1 T 1.920e+06 0.00e+00 a 0 QG1.5 H.5 80 0.949 7.627 1 T 1.069e+06 0.00e+00 a 0 QG2.5 H.5 82 0.948 3.624 1 T 1.752e+06 0.00e+00 a 0 QG2.5 HA.5 83 1.057 2.206 1 T 1.844e+06 0.00e+00 a 0 QG1.5 HB.5 84 0.948 2.206 1 T 1.929e+06 0.00e+00 a 0 QG2.5 HB.5 85 1.057 0.948 1 T 6.785e+06 0.00e+00 a 0 QG1.5 QG2.5 86 0.948 1.057 1 T 6.850e+06 0.00e+00 a 0 QG2.5 QG1.5 87 2.206 0.949 1 T 1.035e+06 0.00e+00 a 0 HB.5 QG2.5 88 2.206 1.057 1 T 9.865e+05 0.00e+00 a 0 HB.5 QG1.5 89 3.624 1.057 1 T 1.027e+06 0.00e+00 a 0 HA.5 QG1.5 90 3.624 0.949 1 T 1.547e+06 0.00e+00 a 0 HA.5 QG2.5 91 7.627 0.948 1 T 1.053e+06 0.00e+00 a 0 H.5 QG2.5 92 7.627 1.057 1 T 2.180e+06 0.00e+00 a 0 H.5 QG1.5 93 8.278 3.955 1 T 9.525e+05 0.00e+00 a 0 H.4 HA.4 94 8.278 1.733 1 T 6.081e+05 0.00e+00 a 0 H.4 HD3.4 95 8.278 1.856 1 T 8.391e+05 0.00e+00 a 0 H.4 HB2.4 96 8.278 1.926 1 T 1.023e+06 0.00e+00 a 0 H.4 HB3.4 97 8.278 1.444 1 T 3.116e+05 0.00e+00 a 0 H.4 HG3.4 98 8.278 1.566 1 T 5.590e+05 0.00e+00 a 0 H.4 HG2.4 99 3.955 1.444 1 T 2.884e+05 0.00e+00 a 0 HA.4 HG3.4 100 3.955 1.733 1 T 2.887e+05 0.00e+00 a 0 HA.4 HD3.4 101 3.955 1.856 1 T 7.335e+05 0.00e+00 a 0 HA.4 HB2.4 102 3.956 1.925 1 T 5.562e+05 0.00e+00 a 0 HA.4 HB3.4 103 1.926 8.278 1 T 4.669e+05 0.00e+00 a 0 HB3.4 H.4 104 1.856 8.278 1 T 4.770e+05 0.00e+00 a 0 HB2.4 H.4 105 1.733 8.278 1 T 4.213e+05 0.00e+00 a 0 HD3.4 H.4 106 1.444 3.955 1 T 2.942e+05 0.00e+00 a 0 HG3.4 HA.4 107 1.566 3.956 1 T 2.737e+05 0.00e+00 a 0 HG2.4 HA.4 108 1.733 3.956 1 T 3.894e+05 0.00e+00 a 0 HD3.4 HA.4 109 1.856 3.955 1 T 6.354e+05 0.00e+00 a 0 HB2.4 HA.4 110 1.926 3.955 1 T 5.933e+05 0.00e+00 a 0 HB3.4 HA.4 111 1.445 1.856 1 T 6.662e+05 0.00e+00 a 0 HG3.4 HB2.4 112 1.444 1.926 1 T 2.943e+05 0.00e+00 a 0 HG3.4 HB3.4 113 1.566 1.856 1 T 1.863e+06 0.00e+00 a 0 HG2.4 HB2.4 114 1.566 1.926 1 T 1.258e+06 0.00e+00 a 0 HG2.4 HB3.4 115 1.733 1.856 1 T 2.984e+06 0.00e+00 a 0 HD2.4 HB2.4 116 1.733 1.926 1 T 4.504e+06 0.00e+00 a 0 HD2.4 HB3.4 117 1.733 1.444 1 T 2.264e+06 0.00e+00 a 0 HD2.4 HG3.4 118 1.566 1.444 1 T 3.214e+06 0.00e+00 a 0 HG2.4 HG3.4 119 1.856 1.444 1 T 7.402e+05 0.00e+00 a 0 HB2.4 HG3.4 120 1.733 1.566 1 T 5.117e+06 0.00e+00 a 0 HD2.4 HG2.4 121 1.856 1.566 1 T 1.772e+06 0.00e+00 a 0 HB2.4 HG2.4 122 1.926 1.566 1 T 1.188e+06 0.00e+00 a 0 HB3.4 HG2.4 123 1.926 1.733 1 T 4.216e+06 0.00e+00 a 0 HB3.4 HD3.4 124 7.938 4.165 1 T 6.693e+05 0.00e+00 a 0 H.3 HA.3 125 8.278 4.165 1 T 4.282e+05 0.00e+00 a 0 H.4 HA.3 126 7.634 4.165 1 T 7.527e+05 0.00e+00 a 0 H.7 HA.3 127 8.278 7.938 1 T 6.098e+05 0.00e+00 a 0 H.4 H.3 128 7.938 8.278 1 T 3.479e+05 0.00e+00 a 0 H.3 H.4 129 7.938 7.627 1 T 7.621e+05 0.00e+00 a 0 H.3 H.5 130 7.627 7.938 1 T 6.710e+05 0.00e+00 a 0 H.5 H.3 131 8.178 4.020 1 T 1.702e+06 0.00e+00 a 0 H.9 HA.9 132 8.177 3.624 1 T 4.221e+05 0.00e+00 a 0 H.6 HA.5 133 8.178 3.955 1 T 3.182e+05 0.00e+00 a 0 - - 134 7.681 4.131 1 T 1.124e+06 0.00e+00 a 0 H.8 HA.8 135 7.681 3.624 1 T 3.869e+05 0.00e+00 a 0 H.8 HA.5 136 8.177 7.977 1 T 6.311e+05 0.00e+00 a 0 H.9 H.10 137 7.976 8.177 1 T 5.472e+05 0.00e+00 a 0 H.10 H.9 138 7.681 8.177 1 T 1.055e+06 0.00e+00 a 0 H.8 H.9 139 8.177 7.681 1 T 1.178e+06 0.00e+00 a 0 H.9 H.8 140 8.177 7.634 1 T 1.564e+06 0.00e+00 a 0 H.6 H.7 141 7.634 8.176 1 T 1.289e+06 0.00e+00 a 0 H.7 H.6 142 7.681 1.918 1 T 1.501e+06 0.00e+00 a 0 H.8 HB2.8 143 7.681 1.829 1 T 9.684e+05 0.00e+00 a 0 H.8 HG.8 145 0.940 4.131 1 T 2.451e+06 0.00e+00 a 0 QD1.8 HA.8 146 1.829 4.132 1 T 7.613e+05 0.00e+00 a 0 HG.8 HA.8 147 1.918 4.131 1 T 1.018e+06 0.00e+00 a 0 HB2.8 HA.8 148 1.918 7.681 1 T 1.186e+06 0.00e+00 a 0 HB3.8 H.8 149 1.829 7.681 1 T 8.609e+05 0.00e+00 a 0 HG.8 H.8 150 0.940 7.681 1 T 9.901e+05 0.00e+00 a 0 QD1.8 H.8 151 0.940 1.829 1 T 3.526e+06 0.00e+00 a 0 QD1.8 HG.8 152 0.940 1.918 1 T 2.150e+06 0.00e+00 a 0 QD1.8 HB3.8 153 1.917 0.940 1 T 1.696e+06 0.00e+00 a 0 HB2.8 QD1.8 154 1.829 0.940 1 T 2.147e+06 0.00e+00 a 0 HG.8 QD1.8 155 4.131 0.940 1 T 5.859e+05 0.00e+00 a 0 HA.8 QD1.8 156 4.131 1.918 1 T 4.332e+05 0.00e+00 a 0 HA.8 HB2.8 157 4.131 7.681 1 T 3.403e+05 0.00e+00 a 0 HA.8 H.8 158 8.178 4.038 1 T 1.430e+06 0.00e+00 a 0 H.6 HA.6 159 8.178 4.165 1 T 4.009e+05 0.00e+00 a 0 H.6 HA.3 160 8.178 2.205 1 T 7.295e+05 0.00e+00 a 0 - - 161 7.681 4.129 1 T 1.124e+06 0.00e+00 a 0 H.2 HA.2 162 7.681 0.967 1 T 8.173e+05 0.00e+00 a 0 H.2 QD2.2 163 0.967 4.129 1 T 1.528e+06 0.00e+00 a 0 QD2.2 HA.2 164 1.739 4.165 1 T 1.683e+06 0.00e+00 a 0 HD2.3 HA.3 165 2.023 4.164 1 T 6.440e+05 0.00e+00 a 0 HB3.3 HA.3 166 1.575 4.164 1 T 5.559e+05 0.00e+00 a 0 HG3.3 HA.3 168 2.023 7.938 1 T 3.186e+05 0.00e+00 a 0 HB3.3 H.3 169 1.740 7.938 1 T 4.658e+05 0.00e+00 a 0 HD3.3 H.3 170 1.575 7.938 1 T 4.081e+05 0.00e+00 a 0 HG3.3 H.3 171 1.575 2.024 1 T 6.420e+05 0.00e+00 a 0 HG3.3 HB3.3 172 1.740 2.024 1 T 1.792e+06 0.00e+00 a 0 HD2.3 HB2.3 173 4.164 2.024 1 T 3.506e+05 0.00e+00 a 0 HA.3 HB2.3 174 7.938 2.023 1 T 6.223e+05 0.00e+00 a 0 H.3 HB3.3 175 7.938 1.575 1 T 4.274e+05 0.00e+00 a 0 H.3 HG2.3 177 4.164 1.739 1 T 5.303e+05 0.00e+00 a 0 HA.3 HD3.3 178 4.164 1.524 1 T 4.749e+05 0.00e+00 a 0 HA.3 QB.7 179 2.024 1.575 1 T 4.221e+05 0.00e+00 a 0 HB2.3 HG2.3 180 2.024 1.739 1 T 1.154e+06 0.00e+00 a 0 HB3.3 HD2.3 181 3.009 1.739 1 T 2.539e+06 0.00e+00 a 0 HE3.3 HD3.3 182 4.020 8.178 1 T 8.527e+05 0.00e+00 a 0 HA.9 H.9 183 4.038 8.178 1 T 6.777e+05 0.00e+00 a 0 HA.6 H.6 184 7.685 2.072 1 T 8.362e+05 0.00e+00 a 0 H.11 HB3.11 185 2.072 4.233 1 T 6.804e+05 0.00e+00 a 0 HB2.11 HA.11 186 2.072 7.685 1 T 5.568e+05 0.00e+00 a 0 HB3.11 H.11 187 2.072 1.731 1 T 6.142e+05 0.00e+00 a 0 HB2.11 HD2.11 188 1.731 2.072 1 T 1.235e+06 0.00e+00 a 0 HD3.11 HB2.11 189 0.856 4.020 1 T 2.983e+06 0.00e+00 a 0 QD1.9 HA.9 190 0.895 4.037 1 T 1.792e+06 0.00e+00 a 0 QD1.6 HA.6 191 8.178 0.895 1 T 6.965e+05 0.00e+00 a 0 H.6 QD2.6 192 8.178 0.856 1 T 5.075e+05 0.00e+00 a 0 H.9 QD2.9 194 4.019 1.898 1 T 1.113e+06 0.00e+00 a 0 HA.9 HB3.9 195 8.178 1.793 1 T 1.695e+06 0.00e+00 a 0 H.9 HG.9 196 8.177 1.898 1 T 1.868e+06 0.00e+00 a 0 H.9 HB2.9 197 4.020 1.794 1 T 1.113e+06 0.00e+00 a 0 HA.9 HG.9 198 1.898 4.020 1 T 1.705e+06 0.00e+00 a 0 HB2.9 HA.9 199 1.794 4.020 1 T 1.318e+06 0.00e+00 a 0 HG.9 HA.9 200 1.898 8.177 1 T 1.289e+06 0.00e+00 a 0 HB3.9 H.9 201 1.793 8.178 1 T 1.120e+06 0.00e+00 a 0 HG.9 H.9 202 7.461 2.330 1 T 2.747e+05 0.00e+00 a 0 H.13 HB.12 203 4.232 7.461 1 T 2.048e+05 0.00e+00 a 0 HA.13 H.13 204 2.330 7.461 1 T 2.110e+05 0.00e+00 a 0 HB.12 H.13 205 7.461 1.034 1 T 5.987e+05 0.00e+00 a 0 H.13 QG2.12 206 7.461 0.986 1 T 3.254e+05 0.00e+00 a 0 H.13 QG1.12 207 1.034 7.461 1 T 7.250e+05 0.00e+00 a 0 QG2.12 H.13 208 1.034 4.232 1 T 2.964e+05 0.00e+00 a 0 QG2.12 HA.13 209 4.044 1.691 1 T 6.886e+05 0.00e+00 a 0 HA.10 HB3.13 210 1.690 1.606 1 T 3.736e+06 0.00e+00 a 0 HB3.13 HB2.13 211 1.606 1.691 1 T 3.735e+06 0.00e+00 a 0 HB2.13 HB3.13 212 4.044 7.684 1 T 6.293e+05 0.00e+00 a 0 HA.10 H.11 213 4.044 7.612 1 T 3.274e+05 0.00e+00 a 0 HA.10 H.12 214 4.233 2.072 1 T 3.098e+05 0.00e+00 a 0 HA.11 HB3.11 215 4.233 1.731 1 T 2.052e+05 0.00e+00 a 0 HA.11 HD3.11 216 1.567 2.072 1 T 3.642e+05 0.00e+00 a 0 HG3.11 HB3.11 217 2.072 1.567 1 T 2.647e+05 0.00e+00 a 0 HB2.11 HG3.11 218 4.165 7.634 1 T 2.766e+05 0.00e+00 a 0 HA.3 H.7 220 7.681 7.976 1 T 9.195e+05 0.00e+00 a 0 H.8 H.10 221 4.233 7.684 1 T 1.900e+05 0.00e+00 a 0 HA.11 H.11 222 7.461 1.783 1 T 8.457e+05 0.00e+00 a 0 H.13 HG.13 223 1.783 7.461 1 T 4.572e+05 0.00e+00 a 0 HG.13 H.13 224 1.783 4.232 1 T 4.583e+05 0.00e+00 a 0 HG.13 HA.13 225 1.783 1.606 1 T 2.314e+06 0.00e+00 a 0 HG.13 HB2.13 226 1.783 1.691 1 T 4.795e+06 0.00e+00 a 0 HG.13 HB3.13 227 1.691 1.783 1 T 4.848e+06 0.00e+00 a 0 HB3.13 HG.13 228 0.897 1.783 1 T 4.135e+06 0.00e+00 a 0 QD1.13 HG.13 229 1.783 0.897 1 T 2.212e+06 0.00e+00 a 0 HG.13 QD1.13 231 1.533 7.977 1 T 4.893e+05 0.00e+00 a 0 HG2.10 H.10 232 1.533 4.044 1 T 2.502e+06 0.00e+00 a 0 HG3.10 HA.10 233 4.044 1.533 1 T 9.945e+05 0.00e+00 a 0 HA.10 HG2.10 234 4.044 1.896 1 T 1.420e+06 0.00e+00 a 0 HA.10 HB2.10 235 1.533 1.896 1 T 1.371e+06 0.00e+00 a 0 HG3.10 HB2.10 236 1.533 1.701 1 T 4.334e+06 0.00e+00 a 0 HG2.10 HD2.10 237 1.896 1.533 1 T 1.220e+06 0.00e+00 a 0 HB2.10 HG3.10 238 1.700 1.534 1 T 4.598e+06 0.00e+00 a 0 HD2.10 HG3.10 239 1.918 3.624 1 T 3.554e+05 0.00e+00 a 0 HB2.8 HA.5 242 3.955 8.278 1 T 2.414e+05 0.00e+00 a 0 HA.4 H.4 243 4.164 7.936 1 T 1.859e+05 0.00e+00 a 0 HA.3 H.3 244 4.164 8.278 1 T 1.855e+05 0.00e+00 a 0 HA.3 H.4 245 8.278 7.627 1 T 2.502e+05 0.00e+00 a 0 H.4 H.5 246 7.627 8.278 1 T 1.867e+05 0.00e+00 a 0 H.5 H.4 247 7.627 2.205 1 T 9.185e+05 0.00e+00 a 0 H.5 HB.5 248 8.178 0.949 1 T 1.391e+06 0.00e+00 a 0 H.6 QG2.5 249 8.177 1.057 1 T 4.869e+05 0.00e+00 a 0 H.6 QG1.5 250 1.057 8.178 1 T 4.893e+05 0.00e+00 a 0 QG1.5 H.6 251 0.948 8.178 1 T 1.128e+06 0.00e+00 a 0 QG2.5 H.6 253 4.020 0.856 1 T 1.059e+06 0.00e+00 a 0 HA.9 QD2.9 254 1.898 0.856 1 T 1.708e+06 0.00e+00 a 0 HB2.9 QD2.9 255 0.856 1.793 1 T 6.048e+05 0.00e+00 a 0 QD2.9 HG.9 256 0.856 1.898 1 T 2.708e+06 0.00e+00 a 0 QD1.9 HB3.9 257 1.898 1.793 1 T 1.880e+06 0.00e+00 a 0 HB3.9 HG.9 258 1.794 1.898 1 T 2.025e+06 0.00e+00 a 0 HG.9 HB3.9 259 4.056 7.634 1 T 4.179e+05 0.00e+00 a 0 HA.7 H.7 260 0.894 8.178 1 T 5.223e+05 0.00e+00 a 0 QD2.6 H.6 263 1.645 4.038 1 T 1.043e+06 0.00e+00 a 0 HB3.6 HA.6 264 1.645 8.178 1 T 6.685e+05 0.00e+00 a 0 HB2.6 H.6 265 4.038 0.895 1 T 9.859e+05 0.00e+00 a 0 HA.6 QD1.6 266 4.038 1.645 1 T 6.204e+05 0.00e+00 a 0 HA.6 HB2.6 267 8.178 1.645 1 T 7.819e+05 0.00e+00 a 0 H.6 HB3.6 268 7.635 1.645 1 T 4.408e+05 0.00e+00 a 0 H.7 HB2.6 269 4.038 7.634 1 T 5.422e+05 0.00e+00 a 0 HA.6 H.7 271 1.645 7.634 1 T 4.693e+05 0.00e+00 a 0 HB3.6 H.7 272 7.627 1.856 1 T 5.081e+05 0.00e+00 a 0 H.5 HB2.4 273 7.627 1.926 1 T 4.430e+05 0.00e+00 a 0 H.5 HB3.4 274 1.926 7.627 1 T 3.713e+05 0.00e+00 a 0 HB3.4 H.5 275 1.856 7.627 1 T 4.559e+05 0.00e+00 a 0 HB2.4 H.5 276 1.026 4.027 1 T 1.749e+06 0.00e+00 a 0 QD1.1 HA.1 277 4.027 1.590 1 T 8.583e+05 0.00e+00 a 0 HA.1 HB3.1 278 1.589 4.028 1 T 1.104e+06 0.00e+00 a 0 HB2.1 HA.1 279 7.682 1.524 1 T 1.648e+06 0.00e+00 a 0 H.8 QB.7 280 1.524 7.682 1 T 2.088e+06 0.00e+00 a 0 QB.7 H.8 281 8.178 4.131 1 T 3.895e+05 0.00e+00 a 0 H.9 HA.8 ; 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 . 'not observed' 15.00 ppm . . . 4.704 . . 31088 1 2 . . H 1 H . 'not observed' 15.00 ppm . . . 4.704 . . 31088 1 stop_ save_