data_34198 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34198 _Entry.Title ; mf2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-10 _Entry.Accession_date 2017-11-10 _Entry.Last_release_date 2018-01-10 _Entry.Original_release_date 2018-01-10 _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 . 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 L. Calvanese L. . . . 34198 2 L. Falcigno L. . . . 34198 3 G. D'Auria . . . . 34198 4 F. Coppola F. . . . 34198 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PEPTIDE BINDING PROTEIN' . 34198 'STRUCTURE FROM CYANA 2.1' . 34198 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34198 spectral_peak_list 1 34198 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 57 34198 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 . . 2018-01-12 . original BMRB . 34198 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6EY3 'BMRB Entry Tracking System' 34198 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34198 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; mf2 ; _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 L. Calvanese L. . . . 34198 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34198 _Assembly.ID 1 _Assembly.Name CYS-ARG-PRO-LEU-TRP-THR-ALA-CYS-GLY _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 . . . . . . 34198 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34198 _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 ; CRPLWTACG ; _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 9 _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 1007.210 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 . CYS . 34198 1 2 . ARG . 34198 1 3 . PRO . 34198 1 4 . LEU . 34198 1 5 . TRP . 34198 1 6 . THR . 34198 1 7 . ALA . 34198 1 8 . CYS . 34198 1 9 . GLY . 34198 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 . CYS 1 1 34198 1 . ARG 2 2 34198 1 . PRO 3 3 34198 1 . LEU 4 4 34198 1 . TRP 5 5 34198 1 . THR 6 6 34198 1 . ALA 7 7 34198 1 . CYS 8 8 34198 1 . GLY 9 9 34198 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 34198 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34198 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 34198 _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' . . . . . . . . . . . . . . . . 34198 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34198 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM 1H mf2, 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 mf2 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM . . . . 34198 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 34198 _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 pH 4.7 . pH 34198 1 pressure 1 . Pa 34198 1 temperature 298 . K 34198 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34198 _Software.ID 2 _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' . . 34198 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34198 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34198 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34198 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34198 1 'chemical shift calculation' 34198 1 'peak picking' 34198 1 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 34198 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34198 _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 Varian INOVA . 600 . . . 34198 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 34198 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34198 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34198 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34198 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 34198 _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 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34198 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 34198 _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' . . . 34198 1 2 '2D 1H-1H NOESY' . . . 34198 1 3 '2D 1H-1H ROESY' . . . 34198 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 CYS HA H 1 4.458 0.020 . 1 . . . . A 1 CYS HA . 34198 1 2 . 1 1 1 1 CYS HB2 H 1 3.194 0.020 . 1 . . . . A 1 CYS HB2 . 34198 1 3 . 1 1 1 1 CYS HB3 H 1 3.194 0.020 . 1 . . . . A 1 CYS HB3 . 34198 1 4 . 1 1 2 2 ARG H H 1 8.408 0.020 . 1 . . . . A 2 ARG H . 34198 1 5 . 1 1 2 2 ARG HA H 1 4.885 0.020 . 1 . . . . A 2 ARG HA . 34198 1 6 . 1 1 2 2 ARG HB2 H 1 1.910 0.020 . 1 . . . . A 2 ARG HB2 . 34198 1 7 . 1 1 2 2 ARG HB3 H 1 1.910 0.020 . 1 . . . . A 2 ARG HB3 . 34198 1 8 . 1 1 2 2 ARG HG2 H 1 1.620 0.020 . 1 . . . . A 2 ARG HG2 . 34198 1 9 . 1 1 2 2 ARG HG3 H 1 1.620 0.020 . 1 . . . . A 2 ARG HG3 . 34198 1 10 . 1 1 2 2 ARG HD2 H 1 2.945 0.020 . 1 . . . . A 2 ARG HD2 . 34198 1 11 . 1 1 2 2 ARG HD3 H 1 2.945 0.020 . 1 . . . . A 2 ARG HD3 . 34198 1 12 . 1 1 2 2 ARG HH11 H 1 6.971 0.020 . 1 . . . . A 2 ARG HH11 . 34198 1 13 . 1 1 2 2 ARG HH12 H 1 6.971 0.020 . 1 . . . . A 2 ARG HH12 . 34198 1 14 . 1 1 3 3 PRO HA H 1 4.286 0.020 . 1 . . . . A 3 PRO HA . 34198 1 15 . 1 1 3 3 PRO HB2 H 1 2.140 0.020 . 2 . . . . A 3 PRO HB2 . 34198 1 16 . 1 1 3 3 PRO HB3 H 1 2.344 0.020 . 2 . . . . A 3 PRO HB3 . 34198 1 17 . 1 1 3 3 PRO HG2 H 1 1.902 0.020 . 1 . . . . A 3 PRO HG2 . 34198 1 18 . 1 1 3 3 PRO HG3 H 1 1.902 0.020 . 1 . . . . A 3 PRO HG3 . 34198 1 19 . 1 1 3 3 PRO HD2 H 1 3.619 0.020 . 2 . . . . A 3 PRO HD2 . 34198 1 20 . 1 1 3 3 PRO HD3 H 1 3.825 0.020 . 2 . . . . A 3 PRO HD3 . 34198 1 21 . 1 1 4 4 LEU H H 1 8.523 0.020 . 1 . . . . A 4 LEU H . 34198 1 22 . 1 1 4 4 LEU HA H 1 4.074 0.020 . 1 . . . . A 4 LEU HA . 34198 1 23 . 1 1 4 4 LEU HB2 H 1 1.554 0.020 . 2 . . . . A 4 LEU HB2 . 34198 1 24 . 1 1 4 4 LEU HB3 H 1 2.002 0.020 . 2 . . . . A 4 LEU HB3 . 34198 1 25 . 1 1 4 4 LEU HG H 1 1.764 0.020 . 1 . . . . A 4 LEU HG . 34198 1 26 . 1 1 4 4 LEU HD11 H 1 0.867 0.020 . 2 . . . . A 4 LEU HD11 . 34198 1 27 . 1 1 4 4 LEU HD12 H 1 0.867 0.020 . 2 . . . . A 4 LEU HD12 . 34198 1 28 . 1 1 4 4 LEU HD13 H 1 0.867 0.020 . 2 . . . . A 4 LEU HD13 . 34198 1 29 . 1 1 4 4 LEU HD21 H 1 0.917 0.020 . 2 . . . . A 4 LEU HD21 . 34198 1 30 . 1 1 4 4 LEU HD22 H 1 0.917 0.020 . 2 . . . . A 4 LEU HD22 . 34198 1 31 . 1 1 4 4 LEU HD23 H 1 0.917 0.020 . 2 . . . . A 4 LEU HD23 . 34198 1 32 . 1 1 5 5 TRP H H 1 8.187 0.020 . 1 . . . . A 5 TRP H . 34198 1 33 . 1 1 5 5 TRP HA H 1 4.967 0.020 . 1 . . . . A 5 TRP HA . 34198 1 34 . 1 1 5 5 TRP HB2 H 1 3.058 0.020 . 2 . . . . A 5 TRP HB2 . 34198 1 35 . 1 1 5 5 TRP HB3 H 1 3.296 0.020 . 2 . . . . A 5 TRP HB3 . 34198 1 36 . 1 1 5 5 TRP HD1 H 1 7.309 0.020 . 1 . . . . A 5 TRP HD1 . 34198 1 37 . 1 1 5 5 TRP HE1 H 1 10.181 0.020 . 1 . . . . A 5 TRP HE1 . 34198 1 38 . 1 1 5 5 TRP HE3 H 1 7.730 0.020 . 1 . . . . A 5 TRP HE3 . 34198 1 39 . 1 1 5 5 TRP HZ2 H 1 7.470 0.020 . 1 . . . . A 5 TRP HZ2 . 34198 1 40 . 1 1 5 5 TRP HH2 H 1 7.203 0.020 . 1 . . . . A 5 TRP HH2 . 34198 1 41 . 1 1 6 6 THR H H 1 8.179 0.020 . 1 . . . . A 6 THR H . 34198 1 42 . 1 1 6 6 THR HA H 1 4.242 0.020 . 1 . . . . A 6 THR HA . 34198 1 43 . 1 1 6 6 THR HG21 H 1 1.157 0.020 . 1 . . . . A 6 THR HG21 . 34198 1 44 . 1 1 6 6 THR HG22 H 1 1.157 0.020 . 1 . . . . A 6 THR HG22 . 34198 1 45 . 1 1 6 6 THR HG23 H 1 1.157 0.020 . 1 . . . . A 6 THR HG23 . 34198 1 46 . 1 1 7 7 ALA H H 1 7.889 0.020 . 1 . . . . A 7 ALA H . 34198 1 47 . 1 1 7 7 ALA HA H 1 4.283 0.020 . 1 . . . . A 7 ALA HA . 34198 1 48 . 1 1 7 7 ALA HB1 H 1 1.314 0.020 . 1 . . . . A 7 ALA HB1 . 34198 1 49 . 1 1 7 7 ALA HB2 H 1 1.314 0.020 . 1 . . . . A 7 ALA HB2 . 34198 1 50 . 1 1 7 7 ALA HB3 H 1 1.314 0.020 . 1 . . . . A 7 ALA HB3 . 34198 1 51 . 1 1 8 8 CYS H H 1 7.497 0.020 . 1 . . . . A 8 CYS H . 34198 1 52 . 1 1 8 8 CYS HA H 1 4.647 0.020 . 1 . . . . A 8 CYS HA . 34198 1 53 . 1 1 8 8 CYS HB2 H 1 3.225 0.020 . 2 . . . . A 8 CYS HB2 . 34198 1 54 . 1 1 8 8 CYS HB3 H 1 2.948 0.020 . 2 . . . . A 8 CYS HB3 . 34198 1 55 . 1 1 9 9 GLY H H 1 8.558 0.020 . 1 . . . . A 9 GLY H . 34198 1 56 . 1 1 9 9 GLY HA2 H 1 3.930 0.020 . 1 . . . . A 9 GLY HA2 . 34198 1 57 . 1 1 9 9 GLY HA3 H 1 3.930 0.020 . 1 . . . . A 9 GLY HA3 . 34198 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 34198 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 H1 # INAME 2 H1 2 7.470 10.181 0 U -2.386e+04 0.00e+00 - 0 82 83 0 # HZ2/HE1 W5 3 7.306 10.181 0 U -4.810e+04 0.00e+00 - 0 81 83 0 # HD1/HE1 W5 4 7.203 10.181 0 U -4.090e+03 0.00e+00 - 0 88 83 0 # HH2/HE1 W5 5 3.064 10.181 0 U -1.194e+03 0.00e+00 - 0 36 83 0 # HB3/HE1 W5 6 7.730 10.181 0 U -1.924e+03 0.00e+00 - 0 95 83 0 # HE3/HE1 W5 7 3.296 10.181 0 U -3.078e+02 0.00e+00 - 0 35 83 0 # HB2/HE1 W5 8 8.187 10.181 0 U -9.606e+02 0.00e+00 - 0 34 83 0 # H/HE1 W5 9 4.967 10.181 0 U -3.903e+02 0.00e+00 - 0 33 83 0 # HA/HE1 W5 11 3.825 3.633 0 U -4.544e+04 0.00e+00 - 0 73 75 0 # HD2/HD3 P3 12 4.885 3.633 0 U -6.184e+03 0.00e+00 - 0 29 75 0 # HA R2/HD3 P3 13 1.953 3.633 0 U -5.012e+03 0.00e+00 - 0 78 75 0 # HG/HD3 P3 14 2.140 3.633 0 U -1.893e+03 0.00e+00 - 0 77 75 0 # HB3/HD3 P3 15 4.286 3.633 0 U -1.015e+04 0.00e+00 - 0 94 75 0 # HA/HD3 P3 16 2.344 3.633 0 U -7.653e+02 0.00e+00 - 0 76 75 0 # HB2/HD3 P3 18 7.683 3.399 0 U -2.063e+03 0.00e+00 - 0 50 51 0 # H/HB 10 19 4.771 3.399 0 U -3.748e+02 0.00e+00 - 0 49 51 0 # HA/HB 10 21 3.301 3.084 0 U -8.199e+04 0.00e+00 - 0 42 43 0 # HB/HB2 7 22 8.040 3.084 0 U -6.744e+02 0.00e+00 - 0 39 43 0 # H/HB2 7 23 4.588 3.084 0 U -1.036e+03 0.00e+00 - 0 38 43 0 # HA/HB2 7 25 1.490 8.151 0 U -4.458e+03 0.00e+00 - 0 99 100 0 # ?/H 20 27 1.554 0.917 0 U -5.159e+04 0.00e+00 - 0 15 92 0 # HB3/HD1 L4 29 2.002 0.917 0 U -3.500e+04 0.00e+00 - 0 14 92 0 # HB2/HD1 L4 30 8.523 0.917 0 U -3.095e+03 0.00e+00 - 0 12 92 0 # H/HD1 L4 31 4.074 0.917 0 U -9.902e+03 0.00e+00 - 0 11 92 0 # HA/HD1 L4 32 1.764 0.917 0 U -3.939e+03 0.00e+00 - 0 93 92 0 # HG/HD1 L4 34 1.620 2.945 0 U -1.539e+04 0.00e+00 - 0 32 63 0 # HG/HD R2 35 1.910 2.945 0 U -1.144e+04 0.00e+00 - 0 31 63 0 # HB/HD R2 36 8.402 2.945 0 U -6.110e+02 0.00e+00 - 0 30 63 0 # H/HD R2 37 4.885 2.945 0 U -3.942e+03 0.00e+00 - 0 29 63 0 # HA/HD R2 38 6.971 2.945 0 U -1.529e+04 0.00e+00 - 0 64 63 0 # HH1/HD R2 39 0.917 1.554 0 U -4.069e+04 0.00e+00 - 0 92 15 0 # HD1/HB3 L4 41 0.867 1.554 0 U -4.894e+04 0.00e+00 - 0 91 15 0 # HD2/HB3 L4 42 2.002 1.554 0 U -3.608e+04 0.00e+00 - 0 14 15 0 # HB2/HB3 L4 43 7.306 1.554 0 U -4.192e+03 0.00e+00 - 0 81 15 0 # HD1 W5/HB3 L4 44 8.523 1.554 0 U -1.727e+03 0.00e+00 - 0 12 15 0 # H/HB3 L4 45 4.074 1.554 0 U -1.459e+04 0.00e+00 - 0 11 15 0 # HA/HB3 L4 47 8.178 1.554 0 U -4.172e+03 0.00e+00 - 0 68 15 0 # H T6/HB3 L4 48 1.764 1.554 0 U -1.218e+04 0.00e+00 - 0 93 15 0 # HG/HB3 L4 49 2.945 1.620 0 U -1.111e+04 0.00e+00 - 0 63 32 0 # HD/HG R2 51 1.910 1.620 0 U -4.520e+04 0.00e+00 - 0 31 32 0 # HB/HG R2 52 8.402 1.620 0 U -1.686e+03 0.00e+00 - 0 30 32 0 # H/HG R2 53 4.885 1.620 0 U -5.277e+03 0.00e+00 - 0 29 32 0 # HA/HG R2 54 6.971 1.620 0 U -3.088e+03 0.00e+00 - 0 64 32 0 # HH1/HG R2 55 10.181 7.470 0 U -1.284e+04 0.00e+00 - 0 83 82 0 # HE1/HZ2 W5 57 7.306 7.470 0 U -9.338e+03 0.00e+00 - 0 81 82 0 # HD1/HZ2 W5 60 7.730 7.470 0 U -7.777e+03 0.00e+00 - 0 95 82 0 # HE3/HZ2 W5 61 3.296 7.470 0 U -1.104e+03 0.00e+00 - 0 35 82 0 # HB2/HZ2 W5 62 8.187 7.470 0 U -2.939e+03 0.00e+00 - 0 34 82 0 # H/HZ2 W5 63 4.967 7.470 0 U -5.095e+03 0.00e+00 - 0 33 82 0 # HA/HZ2 W5 64 3.399 7.683 0 U -3.250e+03 0.00e+00 - 0 51 50 0 # HB/H 10 66 4.771 7.683 0 U -1.461e+03 0.00e+00 - 0 49 50 0 # HA/H 10 67 3.084 3.301 0 U -2.216e+04 0.00e+00 - 0 43 42 0 # HB2/HB 7 69 8.040 3.301 0 U -9.467e+02 0.00e+00 - 0 39 42 0 # H/HB 7 70 4.588 3.301 0 U -2.561e+03 0.00e+00 - 0 38 42 0 # HA/HB 7 71 0.917 0.867 0 U -6.586e+04 0.00e+00 - 0 92 91 0 # HD1/HD2 L4 72 1.554 0.867 0 U -8.451e+04 0.00e+00 - 0 15 91 0 # HB3/HD2 L4 75 8.523 0.867 0 U -2.483e+03 0.00e+00 - 0 12 91 0 # H/HD2 L4 76 4.074 0.867 0 U -3.360e+04 0.00e+00 - 0 11 91 0 # HA/HD2 L4 77 1.764 0.867 0 U -1.355e+03 0.00e+00 - 0 93 91 0 # HG/HD2 L4 79 1.729 7.224 0 U -1.191e+03 0.00e+00 - 0 98 62 0 # HB/H 12 80 3.174 7.224 0 U -6.407e+03 0.00e+00 - 0 61 62 0 # HA/H 12 81 0.917 2.002 0 U -1.414e+04 0.00e+00 - 0 92 14 0 # HD1/HB2 L4 82 1.554 2.002 0 U -4.255e+04 0.00e+00 - 0 15 14 0 # HB3/HB2 L4 83 0.867 2.002 0 U -9.750e+03 0.00e+00 - 0 91 14 0 # HD2/HB2 L4 85 7.306 2.002 0 U -3.023e+03 0.00e+00 - 0 81 14 0 # HD1 W5/HB2 L4 86 8.523 2.002 0 U -1.137e+03 0.00e+00 - 0 12 14 0 # H/HB2 L4 87 4.074 2.002 0 U -7.416e+03 0.00e+00 - 0 11 14 0 # HA/HB2 L4 90 2.945 1.910 0 U -1.119e+04 0.00e+00 - 0 63 31 0 # HD/HB R2 91 1.620 1.910 0 U -3.813e+04 0.00e+00 - 0 32 31 0 # HG/HB R2 93 8.402 1.910 0 U -9.063e+02 0.00e+00 - 0 30 31 0 # H/HB R2 94 4.885 1.910 0 U -9.654e+03 0.00e+00 - 0 29 31 0 # HA/HB R2 95 6.971 1.910 0 U -2.406e+03 0.00e+00 - 0 64 31 0 # HH1/HB R2 96 10.181 7.306 0 U -3.711e+04 0.00e+00 - 0 83 81 0 # HE1/HD1 W5 97 1.554 7.306 0 U -4.636e+03 0.00e+00 - 0 15 81 0 # HB3 L4/HD1 W5 98 7.470 7.306 0 U -1.394e+04 0.00e+00 - 0 82 81 0 # HZ2/HD1 W5 99 2.002 7.306 0 U -7.260e+03 0.00e+00 - 0 14 81 0 # HB2 L4/HD1 W5 102 1.168 7.306 0 U -1.078e+04 0.00e+00 - 0 96 81 0 # HG2 T6/HD1 W5 103 3.064 7.306 0 U -9.004e+03 0.00e+00 - 0 36 81 0 # HB3/HD1 W5 104 7.730 7.306 0 U -7.004e+03 0.00e+00 - 0 95 81 0 # HE3/HD1 W5 105 3.296 7.306 0 U -1.382e+04 0.00e+00 - 0 35 81 0 # HB2/HD1 W5 106 8.187 7.306 0 U -1.008e+04 0.00e+00 - 0 34 81 0 # H/HD1 W5 107 4.967 7.306 0 U -2.401e+04 0.00e+00 - 0 33 81 0 # HA/HD1 W5 108 3.633 3.825 0 U -5.407e+04 0.00e+00 - 0 75 73 0 # HD3/HD2 P3 110 4.885 3.825 0 U -3.755e+04 0.00e+00 - 0 29 73 0 # HA R2/HD2 P3 111 1.953 3.825 0 U -9.528e+03 0.00e+00 - 0 78 73 0 # HG/HD2 P3 112 2.140 3.825 0 U -1.152e+04 0.00e+00 - 0 77 73 0 # HB3/HD2 P3 113 4.286 3.825 0 U -1.442e+04 0.00e+00 - 0 94 73 0 # HA/HD2 P3 114 2.344 3.825 0 U -2.225e+03 0.00e+00 - 0 76 73 0 # HB2/HD2 P3 115 3.399 4.771 0 U -1.724e+02 0.00e+00 - 0 51 49 0 # HB/HA 10 116 7.683 4.771 0 U -1.340e+03 0.00e+00 - 0 50 49 0 # H/HA 10 118 7.224 1.729 0 U -4.429e+03 0.00e+00 - 0 62 98 0 # H/HB 12 120 3.174 1.729 0 U -7.662e+03 0.00e+00 - 0 61 98 0 # HA/HB 12 121 7.224 3.174 0 U -7.369e+03 0.00e+00 - 0 62 61 0 # H/HA 12 122 1.729 3.174 0 U -6.584e+03 0.00e+00 - 0 98 61 0 # HB/HA 12 124 0.917 8.523 0 U -4.831e+03 0.00e+00 - 0 92 12 0 # HD1/H L4 125 1.554 8.523 0 U -3.535e+03 0.00e+00 - 0 15 12 0 # HB3/H L4 126 0.867 8.523 0 U -6.795e+03 0.00e+00 - 0 91 12 0 # HD2/H L4 127 2.002 8.523 0 U -1.893e+03 0.00e+00 - 0 14 12 0 # HB2/H L4 129 4.074 8.529 0 U -1.279e+04 0.00e+00 - 0 11 12 0 # HA/H L4 130 4.286 8.523 0 U -2.227e+04 0.00e+00 - 0 94 12 0 # HA P3/H L4 131 8.187 8.523 0 U -2.216e+03 0.00e+00 - 0 34 12 0 # H W5/H L4 133 3.084 8.040 0 U -1.620e+03 0.00e+00 - 0 43 39 0 # HB2/H 7 134 3.301 8.040 0 U -1.715e+03 0.00e+00 - 0 42 39 0 # HB/H 7 136 4.588 8.040 0 U -1.478e+03 0.00e+00 - 0 38 39 0 # HA/H 7 137 2.945 8.402 0 U -2.047e+03 0.00e+00 - 0 63 30 0 # HD/H R2 138 1.620 8.402 0 U -5.675e+03 0.00e+00 - 0 32 30 0 # HG/H R2 139 1.910 8.402 0 U -1.714e+03 0.00e+00 - 0 31 30 0 # HB/H R2 141 3.213 8.402 0 U -1.021e+04 0.00e+00 - 0 80 30 0 # HB C1/H R2 142 4.885 8.402 0 U -4.662e+03 0.00e+00 - 0 29 30 0 # HA/H R2 143 4.458 8.402 0 U -5.024e+04 0.00e+00 - 0 79 30 0 # HA C1/H R2 144 6.971 8.402 0 U -1.390e+03 0.00e+00 - 0 64 30 0 # HH1/H R2 145 10.181 7.203 0 U -1.384e+03 0.00e+00 - 0 83 88 0 # HE1/HH2 W5 146 7.470 7.203 0 U -1.212e+04 0.00e+00 - 0 82 88 0 # HZ2/HH2 W5 147 7.306 7.203 0 U -2.108e+03 0.00e+00 - 0 81 88 0 # HD1/HH2 W5 149 3.064 7.203 0 U -8.045e+02 0.00e+00 - 0 36 88 0 # HB3/HH2 W5 150 7.730 7.203 0 U -4.246e+04 0.00e+00 - 0 95 88 0 # HE3/HH2 W5 151 3.296 7.203 0 U -5.194e+02 0.00e+00 - 0 35 88 0 # HB2/HH2 W5 152 8.187 7.203 0 U -6.315e+02 0.00e+00 - 0 34 88 0 # H/HH2 W5 154 8.402 3.213 0 U -2.072e+03 0.00e+00 - 0 30 80 0 # H R2/HB C1 156 4.458 3.213 0 U -6.759e+04 0.00e+00 - 0 79 80 0 # HA/HB C1 158 1.482 7.809 0 U -2.313e+03 0.00e+00 - 0 97 48 0 # HB/H 9 159 4.319 7.809 0 U -1.191e+03 0.00e+00 - 0 47 48 0 # HA/H 9 160 7.809 1.482 0 U -2.015e+02 0.00e+00 - 0 48 97 0 # H/HB 9 163 3.064 7.730 0 U -4.422e+03 0.00e+00 - 0 36 90 0 # HB3 W5/HE3 164 7.673 7.673 0 U -5.360e+04 0.00e+00 - 0 70 70 0 # H/H 15 165 4.171 7.673 0 U -1.363e+03 0.00e+00 - 0 69 70 0 # HA/H 15 166 2.948 2.948 0 U -1.072e+06 0.00e+00 - 0 59 59 0 # HB3/HB3 C8 167 3.225 2.948 0 U -5.176e+04 0.00e+00 - 0 58 59 0 # HB2/HB3 C8 168 8.558 2.948 0 U -1.387e+03 0.00e+00 - 0 10 59 0 # H G9/HB3 C8 169 7.497 2.948 0 U -4.577e+03 0.00e+00 - 0 57 59 0 # H/HB3 C8 170 4.647 2.948 0 U -3.602e+03 0.00e+00 - 0 56 59 0 # HA/HB3 C8 171 0.917 4.074 0 U -8.170e+03 0.00e+00 - 0 92 11 0 # HD1/HA L4 172 1.554 4.074 0 U -1.413e+04 0.00e+00 - 0 15 11 0 # HB3/HA L4 173 0.867 4.074 0 U -2.735e+04 0.00e+00 - 0 91 11 0 # HD2/HA L4 174 2.002 4.074 0 U -4.021e+03 0.00e+00 - 0 14 11 0 # HB2/HA L4 175 8.523 4.074 0 U -6.281e+03 0.00e+00 - 0 12 11 0 # H/HA L4 177 8.187 4.074 0 U -3.608e+03 0.00e+00 - 0 34 11 0 # H W5/HA L4 180 3.301 4.588 0 U -2.142e+03 0.00e+00 - 0 42 38 0 # HB/HA 7 181 8.040 4.588 0 U -4.419e+02 0.00e+00 - 0 39 38 0 # H/HA 7 183 3.633 4.885 0 U -2.925e+02 0.00e+00 - 0 75 29 0 # HD3 P3/HA R2 184 2.945 4.885 0 U -1.147e+03 0.00e+00 - 0 63 29 0 # HD/HA R2 185 1.620 4.885 0 U -1.498e+03 0.00e+00 - 0 32 29 0 # HG/HA R2 186 1.910 4.885 0 U -1.269e+03 0.00e+00 - 0 31 29 0 # HB/HA R2 187 3.825 4.885 0 U -4.274e+02 0.00e+00 - 0 73 29 0 # HD2 P3/HA R2 188 8.402 4.885 0 U -9.169e+02 0.00e+00 - 0 30 29 0 # H/HA R2 190 6.971 4.885 0 U -6.797e+02 0.00e+00 - 0 64 29 0 # HH1/HA R2 191 8.402 4.458 0 U -3.875e+03 0.00e+00 - 0 30 79 0 # H R2/HA C1 192 3.213 4.458 0 U -1.431e+03 0.00e+00 - 0 80 79 0 # HB/HA C1 194 8.178 4.458 0 U -2.236e+03 0.00e+00 - 0 68 79 0 # H T6/HA C1 195 8.151 1.490 0 U -6.033e+03 0.00e+00 - 0 100 99 0 # H/? 20 197 7.809 4.319 0 U -2.289e+03 0.00e+00 - 0 48 47 0 # H/HA 9 198 1.482 4.319 0 U -1.354e+04 0.00e+00 - 0 97 47 0 # HB/HA 9 202 8.178 1.168 0 U -7.414e+03 0.00e+00 - 0 68 96 0 # H/HG2 T6 203 4.236 1.168 0 U -1.166e+05 0.00e+00 - 0 67 96 0 # HA/HG2 T6 204 7.673 4.171 0 U -1.883e+03 0.00e+00 - 0 70 69 0 # H/HA 15 207 3.225 3.225 0 U -4.379e+05 0.00e+00 - 0 58 58 0 # HB2/HB2 C8 208 8.558 3.225 0 U -1.601e+02 0.00e+00 - 0 10 58 0 # H G9/HB2 C8 209 7.497 3.225 0 U -2.292e+03 0.00e+00 - 0 57 58 0 # H/HB2 C8 211 2.948 8.558 0 U -5.495e+03 0.00e+00 - 0 59 10 0 # HB3 C8/H G9 212 3.225 8.558 0 U -4.790e+03 0.00e+00 - 0 58 10 0 # HB2 C8/H G9 214 3.930 8.558 0 U -3.529e+04 0.00e+00 - 0 9 10 0 # HA/H G9 215 4.647 8.558 0 U -2.074e+04 0.00e+00 - 0 56 10 0 # HA C8/H G9 216 10.181 3.064 0 U -6.571e+01 0.00e+00 - 0 83 36 0 # HE1/HB3 W5 217 7.470 3.064 0 U -3.294e+03 0.00e+00 - 0 82 36 0 # HZ2/HB3 W5 218 7.306 3.064 0 U -3.033e+03 0.00e+00 - 0 81 36 0 # HD1/HB3 W5 219 7.203 3.064 0 U -2.354e+03 0.00e+00 - 0 88 36 0 # HH2/HB3 W5 221 7.730 3.064 0 U -2.276e+03 0.00e+00 - 0 95 36 0 # HE3/HB3 W5 222 3.296 3.064 0 U 6.319e+04 0.00e+00 - 0 35 36 0 # HB2/HB3 W5 223 8.187 3.064 0 U -1.073e+03 0.00e+00 - 0 34 36 0 # H/HB3 W5 224 4.967 3.064 0 U -2.164e+03 0.00e+00 - 0 33 36 0 # HA/HB3 W5 226 3.938 8.522 0 U -1.396e+04 0.00e+00 - 0 27 28 0 # HA/H 4 228 10.291 7.493 0 U -7.744e+02 0.00e+00 - 0 85 86 0 # HE1/HZ2 18 229 7.254 7.493 0 U -1.529e+05 0.00e+00 - 0 84 86 0 # HD1/HZ2 18 230 3.633 1.953 0 U -2.230e+03 0.00e+00 - 0 75 78 0 # HD3/HG P3 231 3.825 1.953 0 U -2.845e+03 0.00e+00 - 0 73 78 0 # HD2/HG P3 233 2.140 1.953 0 U -2.419e+04 0.00e+00 - 0 77 78 0 # HB3/HG P3 234 4.286 1.953 0 U -6.318e+03 0.00e+00 - 0 94 78 0 # HA/HG P3 235 2.344 1.953 0 U -2.213e+04 0.00e+00 - 0 76 78 0 # HB2/HG P3 236 8.558 3.930 0 U -5.188e+04 0.00e+00 - 0 10 9 0 # H/HA G9 239 7.497 1.303 0 U -2.184e+03 0.00e+00 - 0 57 46 0 # H C8/HB A7 240 7.886 1.303 0 U -2.973e+03 0.00e+00 - 0 45 46 0 # H/HB A7 241 4.283 1.303 0 U -8.048e+03 0.00e+00 - 0 44 46 0 # HA/HB A7 242 10.181 7.730 0 U -1.095e+03 0.00e+00 - 0 83 95 0 # HE1/HE3 W5 243 1.554 7.730 0 U -8.254e+03 0.00e+00 - 0 15 95 0 # HB3 L4/HE3 W5 244 7.470 7.730 0 U -8.201e+03 0.00e+00 - 0 82 95 0 # HZ2/HE3 W5 245 7.306 7.730 0 U -4.532e+03 0.00e+00 - 0 81 95 0 # HD1/HE3 W5 246 7.203 7.730 0 U -5.901e+03 0.00e+00 - 0 88 95 0 # HH2/HE3 W5 247 3.064 7.730 0 U -4.422e+03 0.00e+00 - 0 36 95 0 # HB3/HE3 W5 249 3.296 7.730 0 U -1.203e+04 0.00e+00 - 0 35 95 0 # HB2/HE3 W5 250 8.187 7.730 0 U -4.261e+03 0.00e+00 - 0 34 95 0 # H/HE3 W5 251 4.967 7.730 0 U -8.989e+03 0.00e+00 - 0 33 95 0 # HA/HE3 W5 252 1.554 8.178 0 U -7.081e+03 0.00e+00 - 0 15 68 0 # HB3 L4/H T6 253 4.458 8.178 0 U -2.928e+03 0.00e+00 - 0 79 68 0 # HA C1/H T6 254 1.168 8.178 0 U -1.092e+04 0.00e+00 - 0 96 68 0 # HG2/H T6 256 7.886 8.178 0 U -9.894e+03 0.00e+00 - 0 45 68 0 # H A7/H T6 257 4.236 8.178 0 U -2.900e+03 0.00e+00 - 0 67 68 0 # HA/H T6 258 1.764 8.178 0 U -3.390e+03 0.00e+00 - 0 93 68 0 # HG L4/H T6 259 4.967 8.178 0 U -4.466e+03 0.00e+00 - 0 33 68 0 # HA W5/H T6 260 2.948 7.497 0 U -8.320e+03 0.00e+00 - 0 59 57 0 # HB3/H C8 261 3.225 7.497 0 U -5.091e+03 0.00e+00 - 0 58 57 0 # HB2/H C8 262 1.303 7.497 0 U -1.120e+04 0.00e+00 - 0 46 57 0 # HB A7/H C8 263 7.497 7.497 0 U -2.668e+06 0.00e+00 - 0 57 57 0 # H/H C8 264 4.647 7.497 0 U -7.089e+03 0.00e+00 - 0 56 57 0 # HA/H C8 265 4.283 7.497 0 U -7.349e+03 0.00e+00 - 0 44 57 0 # HA A7/H C8 267 8.718 1.723 0 U -1.957e+02 0.00e+00 - 0 7 8 0 # H/HB 1 268 4.128 1.723 0 U -4.626e+03 0.00e+00 - 0 6 8 0 # HA/HB 1 270 10.181 3.296 0 U -2.738e+02 0.00e+00 - 0 83 35 0 # HE1/HB2 W5 271 7.470 3.296 0 U -3.676e+03 0.00e+00 - 0 82 35 0 # HZ2/HB2 W5 272 7.306 3.296 0 U -6.197e+03 0.00e+00 - 0 81 35 0 # HD1/HB2 W5 273 7.203 3.296 0 U -2.807e+03 0.00e+00 - 0 88 35 0 # HH2/HB2 W5 274 3.064 3.296 0 U -2.335e+04 0.00e+00 - 0 36 35 0 # HB3/HB2 W5 275 7.730 3.296 0 U -4.803e+03 0.00e+00 - 0 95 35 0 # HE3/HB2 W5 276 3.296 3.296 0 U -2.277e+05 0.00e+00 - 0 35 35 0 # HB2/HB2 W5 277 8.187 3.296 0 U -2.612e+03 0.00e+00 - 0 34 35 0 # H/HB2 W5 278 4.967 3.296 0 U -3.293e+03 0.00e+00 - 0 33 35 0 # HA/HB2 W5 279 8.522 3.938 0 U -3.388e+04 0.00e+00 - 0 28 27 0 # H/HA 4 281 7.493 10.291 0 U -7.326e+03 0.00e+00 - 0 86 85 0 # HZ2/HE1 18 283 7.254 10.291 0 U -1.550e+04 0.00e+00 - 0 84 85 0 # HD1/HE1 18 284 3.633 2.140 0 U -9.277e+03 0.00e+00 - 0 75 77 0 # HD3/HB3 P3 285 3.825 2.140 0 U -7.126e+03 0.00e+00 - 0 73 77 0 # HD2/HB3 P3 288 4.286 2.140 0 U -7.654e+03 0.00e+00 - 0 94 77 0 # HA/HB3 P3 289 2.344 2.140 0 U -1.027e+04 0.00e+00 - 0 76 77 0 # HB2/HB3 P3 290 1.723 8.718 0 U -9.727e+02 0.00e+00 - 0 8 7 0 # HB/H 1 292 4.128 8.718 0 U -2.156e+03 0.00e+00 - 0 6 7 0 # HA/H 1 293 1.559 8.718 0 U -2.253e+03 0.00e+00 - 0 87 7 0 # ?/H 1 294 1.303 7.886 0 U -2.378e+04 0.00e+00 - 0 46 45 0 # HB/H A7 295 8.178 7.886 0 U -1.344e+04 0.00e+00 - 0 68 45 0 # H T6/H A7 297 4.283 7.886 0 U -1.359e+04 0.00e+00 - 0 44 45 0 # HA/H A7 298 3.633 4.286 0 U -4.235e+02 0.00e+00 - 0 75 94 0 # HD3/HA P3 300 8.523 4.286 0 U -1.124e+04 0.00e+00 - 0 12 94 0 # H L4/HA P3 301 1.953 4.286 0 U -4.744e+03 0.00e+00 - 0 78 94 0 # HG/HA P3 302 2.140 4.286 0 U -2.435e+03 0.00e+00 - 0 77 94 0 # HB3/HA P3 304 2.344 4.286 0 U -4.170e+04 0.00e+00 - 0 76 94 0 # HB2/HA P3 305 1.168 4.236 0 U -4.156e+04 0.00e+00 - 0 96 67 0 # HG2/HA T6 306 8.178 4.236 0 U -1.112e+04 0.00e+00 - 0 68 67 0 # H/HA T6 308 2.948 4.647 0 U -3.018e+03 0.00e+00 - 0 59 56 0 # HB3/HA C8 309 3.225 4.647 0 U -1.122e+03 0.00e+00 - 0 58 56 0 # HB2/HA C8 310 8.558 4.647 0 U -6.383e+02 0.00e+00 - 0 10 56 0 # H G9/HA C8 311 7.497 4.647 0 U -1.786e+03 0.00e+00 - 0 57 56 0 # H/HA C8 313 1.723 4.128 0 U -4.281e+03 0.00e+00 - 0 8 6 0 # HB/HA 1 314 8.718 4.128 0 U -5.494e+02 0.00e+00 - 0 7 6 0 # H/HA 1 316 1.559 4.128 0 U -4.452e+03 0.00e+00 - 0 87 6 0 # ?/HA 1 317 1.723 1.559 0 U -1.531e+03 0.00e+00 - 0 8 87 0 # HB/? 1 319 4.128 1.559 0 U -7.840e+03 0.00e+00 - 0 6 87 0 # HA/? 1 321 10.181 8.187 0 U -9.292e+02 0.00e+00 - 0 83 34 0 # HE1/H W5 322 7.470 8.187 0 U -2.888e+03 0.00e+00 - 0 82 34 0 # HZ2/H W5 323 2.002 8.187 0 U -4.140e+03 0.00e+00 - 0 14 34 0 # HB2 L4/H W5 324 7.306 8.187 0 U -8.977e+03 0.00e+00 - 0 81 34 0 # HD1/H W5 325 8.523 8.187 0 U -3.127e+03 0.00e+00 - 0 12 34 0 # H L4/H W5 326 7.203 8.187 0 U -3.627e+03 0.00e+00 - 0 88 34 0 # HH2/H W5 327 4.074 8.187 0 U -8.211e+03 0.00e+00 - 0 11 34 0 # HA L4/H W5 328 3.064 8.187 0 U -8.097e+03 0.00e+00 - 0 36 34 0 # HB3/H W5 329 7.730 8.187 0 U -2.343e+03 0.00e+00 - 0 95 34 0 # HE3/H W5 330 3.296 8.187 0 U -6.764e+03 0.00e+00 - 0 35 34 0 # HB2/H W5 332 4.967 8.187 0 U -3.329e+04 0.00e+00 - 0 33 34 0 # HA/H W5 334 10.291 7.254 0 U -7.882e+02 0.00e+00 - 0 85 84 0 # HE1/HD1 18 336 3.633 2.344 0 U -4.347e+02 0.00e+00 - 0 75 76 0 # HD3/HB2 P3 337 3.825 2.344 0 U -1.682e+03 0.00e+00 - 0 73 76 0 # HD2/HB2 P3 338 1.953 2.344 0 U -1.377e+04 0.00e+00 - 0 78 76 0 # HG/HB2 P3 340 4.286 2.344 0 U -3.415e+04 0.00e+00 - 0 94 76 0 # HA/HB2 P3 342 1.303 4.283 0 U -2.025e+04 0.00e+00 - 0 46 44 0 # HB/HA A7 343 7.497 4.283 0 U -8.101e+03 0.00e+00 - 0 57 44 0 # H C8/HA A7 344 7.886 4.283 0 U -8.291e+03 0.00e+00 - 0 45 44 0 # H/HA A7 345 4.283 4.283 0 U -8.776e+05 0.00e+00 - 0 44 44 0 # HA/HA A7 346 0.917 1.764 0 U -1.073e+04 0.00e+00 - 0 92 93 0 # HD1/HG L4 347 1.554 1.764 0 U -2.105e+04 0.00e+00 - 0 15 93 0 # HB3/HG L4 348 0.867 1.764 0 U -1.154e+04 0.00e+00 - 0 91 93 0 # HD2/HG L4 350 8.523 1.764 0 U -4.458e+02 0.00e+00 - 0 12 93 0 # H/HG L4 351 4.074 1.764 0 U -1.413e+03 0.00e+00 - 0 11 93 0 # HA/HG L4 352 8.178 1.764 0 U -2.309e+03 0.00e+00 - 0 68 93 0 # H T6/HG L4 354 2.945 6.971 0 U -1.448e+04 0.00e+00 - 0 63 64 0 # HD/HH1 R2 355 1.620 6.971 0 U -2.537e+03 0.00e+00 - 0 32 64 0 # HG/HH1 R2 356 1.910 6.971 0 U -2.046e+03 0.00e+00 - 0 31 64 0 # HB/HH1 R2 357 8.402 6.971 0 U -1.181e+02 0.00e+00 - 0 30 64 0 # H/HH1 R2 358 4.885 6.971 0 U -3.651e+02 0.00e+00 - 0 29 64 0 # HA/HH1 R2 361 7.470 4.967 0 U -2.378e+03 0.00e+00 - 0 82 33 0 # HZ2/HA W5 362 7.306 4.967 0 U -2.488e+03 0.00e+00 - 0 81 33 0 # HD1/HA W5 363 7.203 4.967 0 U -6.357e+02 0.00e+00 - 0 88 33 0 # HH2/HA W5 364 3.064 4.967 0 U -2.228e+03 0.00e+00 - 0 36 33 0 # HB3/HA W5 365 7.730 4.967 0 U -3.224e+03 0.00e+00 - 0 95 33 0 # HE3/HA W5 366 8.178 4.967 0 U -3.056e+03 0.00e+00 - 0 68 33 0 # H T6/HA W5 368 8.187 4.967 0 U -1.207e+03 0.00e+00 - 0 34 33 0 # H/HA W5 ; 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 . folded 6000 Hz . . . 4.76 . . 34198 1 stop_ save_