data_34755 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34755 _Entry.Title ; NMR structure of the antimicrobial peptide Of-Pis1 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-10 _Entry.Accession_date 2022-09-10 _Entry.Last_release_date 2022-10-03 _Entry.Original_release_date 2022-10-03 _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 N. Alaimo N. . . . 34755 2 M. Bischetti M. . . . 34755 3 M. Gallo M. . . . 34755 4 D. Cicero D. O. . . 34755 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34755 Piscidin . 34755 'histidine-rich peptide' . 34755 'membrane interaction' . 34755 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34755 spectral_peak_list 1 34755 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 34755 '1H chemical shifts' 170 34755 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 . . 2022-11-28 . original BMRB . 34755 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8B1L 'BMRB Entry Tracking System' 34755 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34755 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36328080 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural insights on the selective interaction of the histidine-rich piscidin antimicrobial peptide Of-Pis1 with membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Biomembr.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Biomembranes' _Citation.Journal_volume 1865 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2642 _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 184080 _Citation.Page_last 184080 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Bischetti M. . . . 34755 1 2 N. Alaimo N. . . . 34755 1 3 F. Nardelli F. . . . 34755 1 4 P. Punzi P. . . . 34755 1 5 C. Amiariei C. . . . 34755 1 6 R. Ingenito R. . . . 34755 1 7 G. Musco G. . . . 34755 1 8 M. Gallo M. . . . 34755 1 9 D. Cicero D. O. . . 34755 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34755 _Assembly.ID 1 _Assembly.Name Piscidin _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 . . . . . . 34755 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34755 _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 ; FLGMLLHGVGHAIHGLIHGK QNVE ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2583.042 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Piscidin-1 common 34755 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 34755 1 2 . LEU . 34755 1 3 . GLY . 34755 1 4 . MET . 34755 1 5 . LEU . 34755 1 6 . LEU . 34755 1 7 . HIS . 34755 1 8 . GLY . 34755 1 9 . VAL . 34755 1 10 . GLY . 34755 1 11 . HIS . 34755 1 12 . ALA . 34755 1 13 . ILE . 34755 1 14 . HIS . 34755 1 15 . GLY . 34755 1 16 . LEU . 34755 1 17 . ILE . 34755 1 18 . HIS . 34755 1 19 . GLY . 34755 1 20 . LYS . 34755 1 21 . GLN . 34755 1 22 . ASN . 34755 1 23 . VAL . 34755 1 24 . GLU . 34755 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 . PHE 1 1 34755 1 . LEU 2 2 34755 1 . GLY 3 3 34755 1 . MET 4 4 34755 1 . LEU 5 5 34755 1 . LEU 6 6 34755 1 . HIS 7 7 34755 1 . GLY 8 8 34755 1 . VAL 9 9 34755 1 . GLY 10 10 34755 1 . HIS 11 11 34755 1 . ALA 12 12 34755 1 . ILE 13 13 34755 1 . HIS 14 14 34755 1 . GLY 15 15 34755 1 . LEU 16 16 34755 1 . ILE 17 17 34755 1 . HIS 18 18 34755 1 . GLY 19 19 34755 1 . LYS 20 20 34755 1 . GLN 21 21 34755 1 . ASN 22 22 34755 1 . VAL 23 23 34755 1 . GLU 24 24 34755 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 34755 _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 . 163134 organism . 'Oplegnathus fasciatus' 'barred knifejaw' . . Eukaryota Metazoa Oplegnathus fasciatus . . . . . . . . . . . . . 34755 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 34755 _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' . . . . . . . . . . . . . . . . 34755 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34755 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '3 mM Of-Pis1, 60 mM [U-2H] DPC, 20 mM sodium phosphate, 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 Of-Pis1 'natural abundance' . . 1 $entity_1 . . 3 . . mM . . . . 34755 1 2 DPC [U-2H] . . . . . . 60 . . mM . . . . 34755 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34755 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 34755 _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' 40 . mM 34755 1 pH 5 0.05 pH 34755 1 pressure 1 . atm 34755 1 temperature 298 . K 34755 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34755 _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' . . 34755 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34755 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34755 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 34755 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34755 2 'data analysis' . 34755 2 'peak picking' . 34755 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34755 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34755 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34755 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34755 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34755 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34755 4 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 34755 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34755 _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 . 600 . . . 34755 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 34755 _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-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34755 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34755 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34755 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34755 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 34755 _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 0.00 na direct 1.0 . . . . . 34755 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 na direct 1.0 . . . . . 34755 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 34755 _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-13C HSQC aliphatic' . . . 34755 1 2 '2D 1H-13C HSQC aromatic' . . . 34755 1 3 '2D 1H-1H TOCSY' . . . 34755 1 4 '2D 1H-1H NOESY' . . . 34755 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 PHE HA H 1 4.1600 0.0000 . 1 . . . . A 1 PHE HA . 34755 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.1600 0.0000 . 2 . . . . A 1 PHE HB2 . 34755 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.3800 0.0000 . 2 . . . . A 1 PHE HB3 . 34755 1 4 . 1 . 1 1 1 PHE HD1 H 1 7.2100 0.0000 . 3 . . . . A 1 PHE HD1 . 34755 1 5 . 1 . 1 1 1 PHE HD2 H 1 7.1300 0.0000 . 3 . . . . A 1 PHE HD2 . 34755 1 6 . 1 . 1 1 1 PHE HE1 H 1 7.2100 0.0000 . 3 . . . . A 1 PHE HE1 . 34755 1 7 . 1 . 1 1 1 PHE HE2 H 1 7.2100 0.0000 . 3 . . . . A 1 PHE HE2 . 34755 1 8 . 1 . 1 1 1 PHE HZ H 1 7.1300 0.0000 . 1 . . . . A 1 PHE HZ . 34755 1 9 . 1 . 1 1 1 PHE CA C 13 59.0000 0.0000 . 1 . . . . A 1 PHE CA . 34755 1 10 . 1 . 1 1 1 PHE CB C 13 39.7000 0.0000 . 1 . . . . A 1 PHE CB . 34755 1 11 . 1 . 1 1 1 PHE CD1 C 13 132.0000 0.0000 . 3 . . . . A 1 PHE CD1 . 34755 1 12 . 1 . 1 1 1 PHE CD2 C 13 132.0000 0.0000 . 3 . . . . A 1 PHE CD2 . 34755 1 13 . 1 . 1 1 1 PHE CE1 C 13 131.0000 0.0000 . 3 . . . . A 1 PHE CE1 . 34755 1 14 . 1 . 1 1 1 PHE CE2 C 13 131.0000 0.0000 . 3 . . . . A 1 PHE CE2 . 34755 1 15 . 1 . 1 1 1 PHE CZ C 13 129.5000 0.0000 . 1 . . . . A 1 PHE CZ . 34755 1 16 . 1 . 1 2 2 LEU HA H 1 3.8300 0.0000 . 1 . . . . A 2 LEU HA . 34755 1 17 . 1 . 1 2 2 LEU HB2 H 1 1.5700 0.0000 . 2 . . . . A 2 LEU HB2 . 34755 1 18 . 1 . 1 2 2 LEU HB3 H 1 1.7200 0.0000 . 2 . . . . A 2 LEU HB3 . 34755 1 19 . 1 . 1 2 2 LEU HG H 1 1.7200 0.0000 . 1 . . . . A 2 LEU HG . 34755 1 20 . 1 . 1 2 2 LEU HD11 H 1 0.7800 0.0000 . 2 . . . . A 2 LEU HD11 . 34755 1 21 . 1 . 1 2 2 LEU HD12 H 1 0.7800 0.0000 . 2 . . . . A 2 LEU HD12 . 34755 1 22 . 1 . 1 2 2 LEU HD13 H 1 0.7800 0.0000 . 2 . . . . A 2 LEU HD13 . 34755 1 23 . 1 . 1 2 2 LEU HD21 H 1 0.8500 0.0000 . 2 . . . . A 2 LEU HD21 . 34755 1 24 . 1 . 1 2 2 LEU HD22 H 1 0.8500 0.0000 . 2 . . . . A 2 LEU HD22 . 34755 1 25 . 1 . 1 2 2 LEU HD23 H 1 0.8500 0.0000 . 2 . . . . A 2 LEU HD23 . 34755 1 26 . 1 . 1 2 2 LEU CA C 13 57.6000 0.0000 . 1 . . . . A 2 LEU CA . 34755 1 27 . 1 . 1 2 2 LEU CB C 13 41.3000 0.0000 . 1 . . . . A 2 LEU CB . 34755 1 28 . 1 . 1 2 2 LEU CG C 13 26.9000 0.0000 . 1 . . . . A 2 LEU CG . 34755 1 29 . 1 . 1 2 2 LEU CD1 C 13 23.3000 0.0000 . 2 . . . . A 2 LEU CD1 . 34755 1 30 . 1 . 1 2 2 LEU CD2 C 13 25.2000 0.0000 . 2 . . . . A 2 LEU CD2 . 34755 1 31 . 1 . 1 3 3 GLY H H 1 8.8400 0.0000 . 1 . . . . A 3 GLY H . 34755 1 32 . 1 . 1 3 3 GLY HA2 H 1 3.9300 0.0000 . 2 . . . . A 3 GLY HA2 . 34755 1 33 . 1 . 1 3 3 GLY HA3 H 1 3.5700 0.0000 . 2 . . . . A 3 GLY HA3 . 34755 1 34 . 1 . 1 4 4 MET H H 1 7.9300 0.0000 . 1 . . . . A 4 MET H . 34755 1 35 . 1 . 1 4 4 MET HA H 1 4.2000 0.0000 . 1 . . . . A 4 MET HA . 34755 1 36 . 1 . 1 4 4 MET HB2 H 1 2.0400 0.0000 . 2 . . . . A 4 MET HB2 . 34755 1 37 . 1 . 1 4 4 MET HB3 H 1 2.0700 0.0000 . 2 . . . . A 4 MET HB3 . 34755 1 38 . 1 . 1 4 4 MET HG2 H 1 2.4400 0.0000 . 2 . . . . A 4 MET HG2 . 34755 1 39 . 1 . 1 4 4 MET HG3 H 1 2.6200 0.0000 . 2 . . . . A 4 MET HG3 . 34755 1 40 . 1 . 1 4 4 MET HE1 H 1 1.9900 0.0000 . 1 . . . . A 4 MET HE1 . 34755 1 41 . 1 . 1 4 4 MET HE2 H 1 1.9900 0.0000 . 1 . . . . A 4 MET HE2 . 34755 1 42 . 1 . 1 4 4 MET HE3 H 1 1.9900 0.0000 . 1 . . . . A 4 MET HE3 . 34755 1 43 . 1 . 1 4 4 MET CA C 13 57.8000 0.0000 . 1 . . . . A 4 MET CA . 34755 1 44 . 1 . 1 4 4 MET CB C 13 31.8000 0.0000 . 1 . . . . A 4 MET CB . 34755 1 45 . 1 . 1 4 4 MET CG C 13 31.7000 0.0000 . 1 . . . . A 4 MET CG . 34755 1 46 . 1 . 1 4 4 MET CE C 13 16.9000 0.0000 . 1 . . . . A 4 MET CE . 34755 1 47 . 1 . 1 5 5 LEU H H 1 7.8300 0.0000 . 1 . . . . A 5 LEU H . 34755 1 48 . 1 . 1 5 5 LEU HA H 1 4.0100 0.0000 . 1 . . . . A 5 LEU HA . 34755 1 49 . 1 . 1 5 5 LEU HB2 H 1 1.5300 0.0000 . 2 . . . . A 5 LEU HB2 . 34755 1 50 . 1 . 1 5 5 LEU HB3 H 1 1.6200 0.0000 . 2 . . . . A 5 LEU HB3 . 34755 1 51 . 1 . 1 5 5 LEU HG H 1 1.5500 0.0000 . 1 . . . . A 5 LEU HG . 34755 1 52 . 1 . 1 5 5 LEU HD11 H 1 0.8900 0.0000 . 2 . . . . A 5 LEU HD11 . 34755 1 53 . 1 . 1 5 5 LEU HD12 H 1 0.8900 0.0000 . 2 . . . . A 5 LEU HD12 . 34755 1 54 . 1 . 1 5 5 LEU HD13 H 1 0.8900 0.0000 . 2 . . . . A 5 LEU HD13 . 34755 1 55 . 1 . 1 5 5 LEU HD21 H 1 0.8400 0.0000 . 2 . . . . A 5 LEU HD21 . 34755 1 56 . 1 . 1 5 5 LEU HD22 H 1 0.8400 0.0000 . 2 . . . . A 5 LEU HD22 . 34755 1 57 . 1 . 1 5 5 LEU HD23 H 1 0.8400 0.0000 . 2 . . . . A 5 LEU HD23 . 34755 1 58 . 1 . 1 5 5 LEU CA C 13 57.6000 0.0000 . 1 . . . . A 5 LEU CA . 34755 1 59 . 1 . 1 5 5 LEU CB C 13 41.7000 0.0000 . 1 . . . . A 5 LEU CB . 34755 1 60 . 1 . 1 5 5 LEU CG C 13 26.8000 0.0000 . 1 . . . . A 5 LEU CG . 34755 1 61 . 1 . 1 5 5 LEU CD1 C 13 24.9000 0.0000 . 2 . . . . A 5 LEU CD1 . 34755 1 62 . 1 . 1 5 5 LEU CD2 C 13 24.2000 0.0000 . 2 . . . . A 5 LEU CD2 . 34755 1 63 . 1 . 1 6 6 LEU H H 1 8.3000 0.0000 . 1 . . . . A 6 LEU H . 34755 1 64 . 1 . 1 6 6 LEU HA H 1 3.9500 0.0000 . 1 . . . . A 6 LEU HA . 34755 1 65 . 1 . 1 6 6 LEU HB2 H 1 1.4900 0.0000 . 2 . . . . A 6 LEU HB2 . 34755 1 66 . 1 . 1 6 6 LEU HB3 H 1 1.7500 0.0000 . 2 . . . . A 6 LEU HB3 . 34755 1 67 . 1 . 1 6 6 LEU HG H 1 1.5500 0.0000 . 1 . . . . A 6 LEU HG . 34755 1 68 . 1 . 1 6 6 LEU HD11 H 1 0.8200 0.0000 . 2 . . . . A 6 LEU HD11 . 34755 1 69 . 1 . 1 6 6 LEU HD12 H 1 0.8200 0.0000 . 2 . . . . A 6 LEU HD12 . 34755 1 70 . 1 . 1 6 6 LEU HD13 H 1 0.8200 0.0000 . 2 . . . . A 6 LEU HD13 . 34755 1 71 . 1 . 1 6 6 LEU HD21 H 1 0.7900 0.0000 . 2 . . . . A 6 LEU HD21 . 34755 1 72 . 1 . 1 6 6 LEU HD22 H 1 0.7900 0.0000 . 2 . . . . A 6 LEU HD22 . 34755 1 73 . 1 . 1 6 6 LEU HD23 H 1 0.7900 0.0000 . 2 . . . . A 6 LEU HD23 . 34755 1 74 . 1 . 1 6 6 LEU CA C 13 57.4000 0.0000 . 1 . . . . A 6 LEU CA . 34755 1 75 . 1 . 1 6 6 LEU CB C 13 41.2000 0.0000 . 1 . . . . A 6 LEU CB . 34755 1 76 . 1 . 1 6 6 LEU CG C 13 26.8000 0.0000 . 1 . . . . A 6 LEU CG . 34755 1 77 . 1 . 1 6 6 LEU CD1 C 13 24.9000 0.0000 . 2 . . . . A 6 LEU CD1 . 34755 1 78 . 1 . 1 6 6 LEU CD2 C 13 24.5000 0.0000 . 2 . . . . A 6 LEU CD2 . 34755 1 79 . 1 . 1 7 7 HIS H H 1 8.2200 0.0000 . 1 . . . . A 7 HIS H . 34755 1 80 . 1 . 1 7 7 HIS HA H 1 4.3800 0.0000 . 1 . . . . A 7 HIS HA . 34755 1 81 . 1 . 1 7 7 HIS HB2 H 1 3.2600 0.0000 . 2 . . . . A 7 HIS HB2 . 34755 1 82 . 1 . 1 7 7 HIS HD2 H 1 7.2370 0.0000 . 1 . . . . A 7 HIS HD2 . 34755 1 83 . 1 . 1 7 7 HIS HE1 H 1 8.4900 0.0000 . 1 . . . . A 7 HIS HE1 . 34755 1 84 . 1 . 1 7 7 HIS CA C 13 58.3000 0.0000 . 1 . . . . A 7 HIS CA . 34755 1 85 . 1 . 1 7 7 HIS CB C 13 28.2000 0.0000 . 1 . . . . A 7 HIS CB . 34755 1 86 . 1 . 1 7 7 HIS CD2 C 13 120.1000 0.0000 . 1 . . . . A 7 HIS CD2 . 34755 1 87 . 1 . 1 7 7 HIS CE1 C 13 136.4000 0.0000 . 1 . . . . A 7 HIS CE1 . 34755 1 88 . 1 . 1 8 8 GLY H H 1 8.4000 0.0000 . 1 . . . . A 8 GLY H . 34755 1 89 . 1 . 1 8 8 GLY HA2 H 1 3.9500 0.0000 . 2 . . . . A 8 GLY HA2 . 34755 1 90 . 1 . 1 8 8 GLY HA3 H 1 3.8700 0.0000 . 2 . . . . A 8 GLY HA3 . 34755 1 91 . 1 . 1 8 8 GLY CA C 13 47.0000 0.0000 . 1 . . . . A 8 GLY CA . 34755 1 92 . 1 . 1 9 9 VAL H H 1 8.4800 0.0000 . 1 . . . . A 9 VAL H . 34755 1 93 . 1 . 1 9 9 VAL HA H 1 3.7100 0.0000 . 1 . . . . A 9 VAL HA . 34755 1 94 . 1 . 1 9 9 VAL HB H 1 2.1900 0.0000 . 1 . . . . A 9 VAL HB . 34755 1 95 . 1 . 1 9 9 VAL HG11 H 1 1.0200 0.0000 . 2 . . . . A 9 VAL HG11 . 34755 1 96 . 1 . 1 9 9 VAL HG12 H 1 1.0200 0.0000 . 2 . . . . A 9 VAL HG12 . 34755 1 97 . 1 . 1 9 9 VAL HG13 H 1 1.0200 0.0000 . 2 . . . . A 9 VAL HG13 . 34755 1 98 . 1 . 1 9 9 VAL HG21 H 1 0.9000 0.0000 . 2 . . . . A 9 VAL HG21 . 34755 1 99 . 1 . 1 9 9 VAL HG22 H 1 0.9000 0.0000 . 2 . . . . A 9 VAL HG22 . 34755 1 100 . 1 . 1 9 9 VAL HG23 H 1 0.9000 0.0000 . 2 . . . . A 9 VAL HG23 . 34755 1 101 . 1 . 1 9 9 VAL CA C 13 66.2000 0.0000 . 1 . . . . A 9 VAL CA . 34755 1 102 . 1 . 1 9 9 VAL CB C 13 31.4000 0.0000 . 1 . . . . A 9 VAL CB . 34755 1 103 . 1 . 1 9 9 VAL CG1 C 13 22.9000 0.0000 . 2 . . . . A 9 VAL CG1 . 34755 1 104 . 1 . 1 9 9 VAL CG2 C 13 21.7000 0.0000 . 2 . . . . A 9 VAL CG2 . 34755 1 105 . 1 . 1 10 10 GLY H H 1 8.5300 0.0000 . 1 . . . . A 10 GLY H . 34755 1 106 . 1 . 1 10 10 GLY HA2 H 1 3.5900 0.0000 . 2 . . . . A 10 GLY HA2 . 34755 1 107 . 1 . 1 10 10 GLY HA3 H 1 3.9400 0.0000 . 2 . . . . A 10 GLY HA3 . 34755 1 108 . 1 . 1 10 10 GLY CA C 13 47.3000 0.0000 . 1 . . . . A 10 GLY CA . 34755 1 109 . 1 . 1 11 11 HIS H H 1 8.3000 0.0000 . 1 . . . . A 11 HIS H . 34755 1 110 . 1 . 1 11 11 HIS HA H 1 4.3800 0.0000 . 1 . . . . A 11 HIS HA . 34755 1 111 . 1 . 1 11 11 HIS HB2 H 1 3.2200 0.0000 . 2 . . . . A 11 HIS HB2 . 34755 1 112 . 1 . 1 11 11 HIS HB3 H 1 3.2900 0.0000 . 2 . . . . A 11 HIS HB3 . 34755 1 113 . 1 . 1 11 11 HIS HD2 H 1 7.2570 0.0000 . 1 . . . . A 11 HIS HD2 . 34755 1 114 . 1 . 1 11 11 HIS HE1 H 1 8.4600 0.0000 . 1 . . . . A 11 HIS HE1 . 34755 1 115 . 1 . 1 11 11 HIS CA C 13 58.7000 0.0000 . 1 . . . . A 11 HIS CA . 34755 1 116 . 1 . 1 11 11 HIS CB C 13 28.2000 0.0000 . 1 . . . . A 11 HIS CB . 34755 1 117 . 1 . 1 11 11 HIS CD2 C 13 120.0000 0.0000 . 1 . . . . A 11 HIS CD2 . 34755 1 118 . 1 . 1 11 11 HIS CE1 C 13 136.7000 0.0000 . 1 . . . . A 11 HIS CE1 . 34755 1 119 . 1 . 1 12 12 ALA H H 1 8.0400 0.0000 . 1 . . . . A 12 ALA H . 34755 1 120 . 1 . 1 12 12 ALA HA H 1 4.1600 0.0000 . 1 . . . . A 12 ALA HA . 34755 1 121 . 1 . 1 12 12 ALA HB1 H 1 1.5200 0.0000 . 1 . . . . A 12 ALA HB1 . 34755 1 122 . 1 . 1 12 12 ALA HB2 H 1 1.5200 0.0000 . 1 . . . . A 12 ALA HB2 . 34755 1 123 . 1 . 1 12 12 ALA HB3 H 1 1.5200 0.0000 . 1 . . . . A 12 ALA HB3 . 34755 1 124 . 1 . 1 12 12 ALA CA C 13 54.7000 0.0000 . 1 . . . . A 12 ALA CA . 34755 1 125 . 1 . 1 12 12 ALA CB C 13 18.3000 0.0000 . 1 . . . . A 12 ALA CB . 34755 1 126 . 1 . 1 13 13 ILE H H 1 8.3200 0.0000 . 1 . . . . A 13 ILE H . 34755 1 127 . 1 . 1 13 13 ILE HA H 1 3.7000 0.0000 . 1 . . . . A 13 ILE HA . 34755 1 128 . 1 . 1 13 13 ILE HB H 1 1.9400 0.0000 . 1 . . . . A 13 ILE HB . 34755 1 129 . 1 . 1 13 13 ILE HG12 H 1 1.1000 0.0000 . 2 . . . . A 13 ILE HG12 . 34755 1 130 . 1 . 1 13 13 ILE HG13 H 1 1.4600 0.0000 . 2 . . . . A 13 ILE HG13 . 34755 1 131 . 1 . 1 13 13 ILE HG21 H 1 0.8500 0.0000 . 1 . . . . A 13 ILE HG21 . 34755 1 132 . 1 . 1 13 13 ILE HG22 H 1 0.8500 0.0000 . 1 . . . . A 13 ILE HG22 . 34755 1 133 . 1 . 1 13 13 ILE HG23 H 1 0.8500 0.0000 . 1 . . . . A 13 ILE HG23 . 34755 1 134 . 1 . 1 13 13 ILE HD11 H 1 0.7600 0.0000 . 1 . . . . A 13 ILE HD11 . 34755 1 135 . 1 . 1 13 13 ILE HD12 H 1 0.7600 0.0000 . 1 . . . . A 13 ILE HD12 . 34755 1 136 . 1 . 1 13 13 ILE HD13 H 1 0.7600 0.0000 . 1 . . . . A 13 ILE HD13 . 34755 1 137 . 1 . 1 13 13 ILE CA C 13 64.5000 0.0000 . 1 . . . . A 13 ILE CA . 34755 1 138 . 1 . 1 13 13 ILE CB C 13 37.5000 0.0000 . 1 . . . . A 13 ILE CB . 34755 1 139 . 1 . 1 13 13 ILE CG1 C 13 27.6000 0.0000 . 1 . . . . A 13 ILE CG1 . 34755 1 140 . 1 . 1 13 13 ILE CG2 C 13 17.6000 0.0000 . 1 . . . . A 13 ILE CG2 . 34755 1 141 . 1 . 1 13 13 ILE CD1 C 13 13.5000 0.0000 . 1 . . . . A 13 ILE CD1 . 34755 1 142 . 1 . 1 14 14 HIS H H 1 8.0290 0.0000 . 1 . . . . A 14 HIS H . 34755 1 143 . 1 . 1 14 14 HIS HA H 1 4.1700 0.0000 . 1 . . . . A 14 HIS HA . 34755 1 144 . 1 . 1 14 14 HIS HB2 H 1 3.3000 0.0000 . 2 . . . . A 14 HIS HB2 . 34755 1 145 . 1 . 1 14 14 HIS HD2 H 1 7.1900 0.0000 . 1 . . . . A 14 HIS HD2 . 34755 1 146 . 1 . 1 14 14 HIS HE1 H 1 8.3000 0.0000 . 1 . . . . A 14 HIS HE1 . 34755 1 147 . 1 . 1 14 14 HIS CA C 13 59.6000 0.0000 . 1 . . . . A 14 HIS CA . 34755 1 148 . 1 . 1 14 14 HIS CB C 13 28.4000 0.0000 . 1 . . . . A 14 HIS CB . 34755 1 149 . 1 . 1 14 14 HIS CD2 C 13 120.0000 0.0000 . 1 . . . . A 14 HIS CD2 . 34755 1 150 . 1 . 1 14 14 HIS CE1 C 13 136.6000 0.0000 . 1 . . . . A 14 HIS CE1 . 34755 1 151 . 1 . 1 15 15 GLY H H 1 8.0200 0.0000 . 1 . . . . A 15 GLY H . 34755 1 152 . 1 . 1 15 15 GLY HA2 H 1 3.8200 0.0000 . 2 . . . . A 15 GLY HA2 . 34755 1 153 . 1 . 1 15 15 GLY CA C 13 46.5000 0.0000 . 1 . . . . A 15 GLY CA . 34755 1 154 . 1 . 1 16 16 LEU H H 1 7.7100 0.0000 . 1 . . . . A 16 LEU H . 34755 1 155 . 1 . 1 16 16 LEU HA H 1 4.1700 0.0000 . 1 . . . . A 16 LEU HA . 34755 1 156 . 1 . 1 16 16 LEU HB2 H 1 1.5640 0.0000 . 2 . . . . A 16 LEU HB2 . 34755 1 157 . 1 . 1 16 16 LEU HB3 H 1 1.8300 0.0000 . 2 . . . . A 16 LEU HB3 . 34755 1 158 . 1 . 1 16 16 LEU HG H 1 1.7470 0.0000 . 1 . . . . A 16 LEU HG . 34755 1 159 . 1 . 1 16 16 LEU HD11 H 1 0.8500 0.0000 . 2 . . . . A 16 LEU HD11 . 34755 1 160 . 1 . 1 16 16 LEU HD12 H 1 0.8500 0.0000 . 2 . . . . A 16 LEU HD12 . 34755 1 161 . 1 . 1 16 16 LEU HD13 H 1 0.8500 0.0000 . 2 . . . . A 16 LEU HD13 . 34755 1 162 . 1 . 1 16 16 LEU HD21 H 1 0.8400 0.0000 . 2 . . . . A 16 LEU HD21 . 34755 1 163 . 1 . 1 16 16 LEU HD22 H 1 0.8400 0.0000 . 2 . . . . A 16 LEU HD22 . 34755 1 164 . 1 . 1 16 16 LEU HD23 H 1 0.8400 0.0000 . 2 . . . . A 16 LEU HD23 . 34755 1 165 . 1 . 1 16 16 LEU CA C 13 56.8000 0.0000 . 1 . . . . A 16 LEU CA . 34755 1 166 . 1 . 1 16 16 LEU CB C 13 42.6000 0.0000 . 1 . . . . A 16 LEU CB . 34755 1 167 . 1 . 1 16 16 LEU CG C 13 26.7000 0.0000 . 1 . . . . A 16 LEU CG . 34755 1 168 . 1 . 1 16 16 LEU CD1 C 13 25.2000 0.0000 . 2 . . . . A 16 LEU CD1 . 34755 1 169 . 1 . 1 16 16 LEU CD2 C 13 23.9000 0.0000 . 2 . . . . A 16 LEU CD2 . 34755 1 170 . 1 . 1 17 17 ILE H H 1 7.6000 0.0000 . 1 . . . . A 17 ILE H . 34755 1 171 . 1 . 1 17 17 ILE HA H 1 3.8400 0.0000 . 1 . . . . A 17 ILE HA . 34755 1 172 . 1 . 1 17 17 ILE HB H 1 1.7230 0.0000 . 1 . . . . A 17 ILE HB . 34755 1 173 . 1 . 1 17 17 ILE HG12 H 1 1.4400 0.0000 . 2 . . . . A 17 ILE HG12 . 34755 1 174 . 1 . 1 17 17 ILE HG13 H 1 1.0900 0.0000 . 2 . . . . A 17 ILE HG13 . 34755 1 175 . 1 . 1 17 17 ILE HG21 H 1 0.5900 0.0000 . 1 . . . . A 17 ILE HG21 . 34755 1 176 . 1 . 1 17 17 ILE HG22 H 1 0.5900 0.0000 . 1 . . . . A 17 ILE HG22 . 34755 1 177 . 1 . 1 17 17 ILE HG23 H 1 0.5900 0.0000 . 1 . . . . A 17 ILE HG23 . 34755 1 178 . 1 . 1 17 17 ILE HD11 H 1 0.7300 0.0000 . 1 . . . . A 17 ILE HD11 . 34755 1 179 . 1 . 1 17 17 ILE HD12 H 1 0.7300 0.0000 . 1 . . . . A 17 ILE HD12 . 34755 1 180 . 1 . 1 17 17 ILE HD13 H 1 0.7300 0.0000 . 1 . . . . A 17 ILE HD13 . 34755 1 181 . 1 . 1 17 17 ILE CA C 13 62.6000 0.0000 . 1 . . . . A 17 ILE CA . 34755 1 182 . 1 . 1 17 17 ILE CB C 13 38.4000 0.0000 . 1 . . . . A 17 ILE CB . 34755 1 183 . 1 . 1 17 17 ILE CG1 C 13 27.6000 0.0000 . 1 . . . . A 17 ILE CG1 . 34755 1 184 . 1 . 1 17 17 ILE CG2 C 13 17.2000 0.0000 . 1 . . . . A 17 ILE CG2 . 34755 1 185 . 1 . 1 17 17 ILE CD1 C 13 13.4000 0.0000 . 1 . . . . A 17 ILE CD1 . 34755 1 186 . 1 . 1 18 18 HIS H H 1 8.0000 0.0000 . 1 . . . . A 18 HIS H . 34755 1 187 . 1 . 1 18 18 HIS HA H 1 4.5600 0.0000 . 1 . . . . A 18 HIS HA . 34755 1 188 . 1 . 1 18 18 HIS HB2 H 1 3.2000 0.0000 . 2 . . . . A 18 HIS HB2 . 34755 1 189 . 1 . 1 18 18 HIS HB3 H 1 2.8600 0.0000 . 2 . . . . A 18 HIS HB3 . 34755 1 190 . 1 . 1 18 18 HIS HD2 H 1 6.9700 0.0000 . 1 . . . . A 18 HIS HD2 . 34755 1 191 . 1 . 1 18 18 HIS HE1 H 1 8.5200 0.0000 . 1 . . . . A 18 HIS HE1 . 34755 1 192 . 1 . 1 18 18 HIS CA C 13 55.8000 0.0000 . 1 . . . . A 18 HIS CA . 34755 1 193 . 1 . 1 18 18 HIS CB C 13 28.9000 0.0000 . 1 . . . . A 18 HIS CB . 34755 1 194 . 1 . 1 18 18 HIS CD2 C 13 120.0000 0.0000 . 1 . . . . A 18 HIS CD2 . 34755 1 195 . 1 . 1 18 18 HIS CE1 C 13 136.4000 0.0000 . 1 . . . . A 18 HIS CE1 . 34755 1 196 . 1 . 1 19 19 GLY H H 1 8.0200 0.0000 . 1 . . . . A 19 GLY H . 34755 1 197 . 1 . 1 19 19 GLY HA2 H 1 3.9400 0.0000 . 2 . . . . A 19 GLY HA2 . 34755 1 198 . 1 . 1 19 19 GLY HA3 H 1 3.9400 0.0000 . 2 . . . . A 19 GLY HA3 . 34755 1 199 . 1 . 1 19 19 GLY CA C 13 45.2000 0.0000 . 1 . . . . A 19 GLY CA . 34755 1 200 . 1 . 1 20 20 LYS H H 1 8.2600 0.0000 . 1 . . . . A 20 LYS H . 34755 1 201 . 1 . 1 20 20 LYS HA H 1 4.2600 0.0000 . 1 . . . . A 20 LYS HA . 34755 1 202 . 1 . 1 20 20 LYS HB2 H 1 1.7000 0.0000 . 2 . . . . A 20 LYS HB2 . 34755 1 203 . 1 . 1 20 20 LYS HB3 H 1 1.7900 0.0000 . 2 . . . . A 20 LYS HB3 . 34755 1 204 . 1 . 1 20 20 LYS HG2 H 1 1.3800 0.0000 . 2 . . . . A 20 LYS HG2 . 34755 1 205 . 1 . 1 20 20 LYS HG3 H 1 1.3800 0.0000 . 2 . . . . A 20 LYS HG3 . 34755 1 206 . 1 . 1 20 20 LYS HD2 H 1 1.6300 0.0000 . 2 . . . . A 20 LYS HD2 . 34755 1 207 . 1 . 1 20 20 LYS HD3 H 1 1.6300 0.0000 . 2 . . . . A 20 LYS HD3 . 34755 1 208 . 1 . 1 20 20 LYS HE2 H 1 2.9200 0.0000 . 2 . . . . A 20 LYS HE2 . 34755 1 209 . 1 . 1 20 20 LYS HE3 H 1 2.9200 0.0000 . 2 . . . . A 20 LYS HE3 . 34755 1 210 . 1 . 1 20 20 LYS CA C 13 56.2000 0.0000 . 1 . . . . A 20 LYS CA . 34755 1 211 . 1 . 1 20 20 LYS CB C 13 32.9000 0.0000 . 1 . . . . A 20 LYS CB . 34755 1 212 . 1 . 1 20 20 LYS CG C 13 24.5000 0.0000 . 1 . . . . A 20 LYS CG . 34755 1 213 . 1 . 1 20 20 LYS CD C 13 28.9000 0.0000 . 1 . . . . A 20 LYS CD . 34755 1 214 . 1 . 1 20 20 LYS CE C 13 41.9000 0.0000 . 1 . . . . A 20 LYS CE . 34755 1 215 . 1 . 1 21 21 GLN H H 1 8.3800 0.0000 . 1 . . . . A 21 GLN H . 34755 1 216 . 1 . 1 21 21 GLN HA H 1 4.2700 0.0000 . 1 . . . . A 21 GLN HA . 34755 1 217 . 1 . 1 21 21 GLN HB2 H 1 1.9300 0.0000 . 2 . . . . A 21 GLN HB2 . 34755 1 218 . 1 . 1 21 21 GLN HB3 H 1 2.0300 0.0000 . 2 . . . . A 21 GLN HB3 . 34755 1 219 . 1 . 1 21 21 GLN HG2 H 1 2.3000 0.0000 . 2 . . . . A 21 GLN HG2 . 34755 1 220 . 1 . 1 21 21 GLN HE21 H 1 7.4600 0.0000 . 2 . . . . A 21 GLN HE21 . 34755 1 221 . 1 . 1 21 21 GLN HE22 H 1 6.7900 0.0000 . 2 . . . . A 21 GLN HE22 . 34755 1 222 . 1 . 1 21 21 GLN CA C 13 55.8000 0.0000 . 1 . . . . A 21 GLN CA . 34755 1 223 . 1 . 1 21 21 GLN CB C 13 29.4000 0.0000 . 1 . . . . A 21 GLN CB . 34755 1 224 . 1 . 1 21 21 GLN CG C 13 33.7000 0.0000 . 1 . . . . A 21 GLN CG . 34755 1 225 . 1 . 1 22 22 ASN H H 1 8.4500 0.0000 . 1 . . . . A 22 ASN H . 34755 1 226 . 1 . 1 22 22 ASN HA H 1 4.6600 0.0000 . 1 . . . . A 22 ASN HA . 34755 1 227 . 1 . 1 22 22 ASN HB2 H 1 2.6900 0.0000 . 2 . . . . A 22 ASN HB2 . 34755 1 228 . 1 . 1 22 22 ASN HB3 H 1 2.7700 0.0000 . 2 . . . . A 22 ASN HB3 . 34755 1 229 . 1 . 1 22 22 ASN HD21 H 1 6.8600 0.0000 . 2 . . . . A 22 ASN HD21 . 34755 1 230 . 1 . 1 22 22 ASN HD22 H 1 7.5500 0.0000 . 2 . . . . A 22 ASN HD22 . 34755 1 231 . 1 . 1 22 22 ASN CA C 13 53.2000 0.0000 . 1 . . . . A 22 ASN CA . 34755 1 232 . 1 . 1 22 22 ASN CB C 13 38.7000 0.0000 . 1 . . . . A 22 ASN CB . 34755 1 233 . 1 . 1 23 23 VAL H H 1 8.0800 0.0000 . 1 . . . . A 23 VAL H . 34755 1 234 . 1 . 1 23 23 VAL HA H 1 4.0700 0.0000 . 1 . . . . A 23 VAL HA . 34755 1 235 . 1 . 1 23 23 VAL HB H 1 2.0600 0.0000 . 1 . . . . A 23 VAL HB . 34755 1 236 . 1 . 1 23 23 VAL HG11 H 1 0.8600 0.0000 . 2 . . . . A 23 VAL HG11 . 34755 1 237 . 1 . 1 23 23 VAL HG12 H 1 0.8600 0.0000 . 2 . . . . A 23 VAL HG12 . 34755 1 238 . 1 . 1 23 23 VAL HG13 H 1 0.8600 0.0000 . 2 . . . . A 23 VAL HG13 . 34755 1 239 . 1 . 1 23 23 VAL HG21 H 1 0.8600 0.0000 . 2 . . . . A 23 VAL HG21 . 34755 1 240 . 1 . 1 23 23 VAL HG22 H 1 0.8600 0.0000 . 2 . . . . A 23 VAL HG22 . 34755 1 241 . 1 . 1 23 23 VAL HG23 H 1 0.8600 0.0000 . 2 . . . . A 23 VAL HG23 . 34755 1 242 . 1 . 1 23 23 VAL CA C 13 62.2000 0.0000 . 1 . . . . A 23 VAL CA . 34755 1 243 . 1 . 1 23 23 VAL CB C 13 32.6000 0.0000 . 1 . . . . A 23 VAL CB . 34755 1 244 . 1 . 1 23 23 VAL CG1 C 13 20.2000 0.0000 . 2 . . . . A 23 VAL CG1 . 34755 1 245 . 1 . 1 23 23 VAL CG2 C 13 21.0000 0.0000 . 2 . . . . A 23 VAL CG2 . 34755 1 246 . 1 . 1 24 24 GLU H H 1 8.3600 0.0000 . 1 . . . . A 24 GLU H . 34755 1 247 . 1 . 1 24 24 GLU HA H 1 4.1900 0.0000 . 1 . . . . A 24 GLU HA . 34755 1 248 . 1 . 1 24 24 GLU HB2 H 1 1.9900 0.0000 . 2 . . . . A 24 GLU HB2 . 34755 1 249 . 1 . 1 24 24 GLU HB3 H 1 1.8900 0.0000 . 2 . . . . A 24 GLU HB3 . 34755 1 250 . 1 . 1 24 24 GLU HG2 H 1 2.2300 0.0000 . 2 . . . . A 24 GLU HG2 . 34755 1 251 . 1 . 1 24 24 GLU HG3 H 1 2.2300 0.0000 . 2 . . . . A 24 GLU HG3 . 34755 1 252 . 1 . 1 24 24 GLU CA C 13 56.2000 0.0000 . 1 . . . . A 24 GLU CA . 34755 1 253 . 1 . 1 24 24 GLU CB C 13 30.0000 0.0000 . 1 . . . . A 24 GLU CB . 34755 1 254 . 1 . 1 24 24 GLU CG C 13 35.6000 0.0000 . 1 . . . . A 24 GLU CG . 34755 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 34755 _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 4 _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 ; label dataset sw sf H H1 Pep-8076_120-NOESY.nv 7183.90820313 6001.328125 600.130004883 600.130004883 H.L H.P H.W H.B H.E H.J H.U H1.L H1.P H1.W H1.B H1.E H1.J H1.U vol int stat comment flag0 0 {V23.H} 8.07998 0.02486 0.04149 ++ {0.0} {} {V23.HA} 4.06853 0.03311 0.05876 ++ {0.0} {} 0.0 17.9565 0 {} 0 1 {V23.H} 8.07772 0.02383 0.03990 ++ {0.0} {} {V23.HB} 2.06236 0.04515 0.07907 ++ {0.0} {} 0.0 18.6739 0 {} 0 2 {V23.H} 8.07411 0.02450 0.04822 ++ {0.0} {} {V23.HG21} 0.86552 0.03148 0.06064 ++ {0.0} {} 0.0 26.3831 0 {} 0 3 {V23.H} 8.07533 0.02654 0.03016 ++ {0.0} {} {N22.HB2} 2.68560 0.04863 0.05730 ++ {0.0} {} 0.0 5.8782 0 {} 0 4 {V23.H} 8.07757 0.02364 0.02814 ++ {0.0} {} {N22.HB3} 2.76771 0.04141 0.05017 ++ {0.0} {} 0.0 6.1192 0 {} 0 5 {V23.H} 8.07750 0.02635 0.05695 ++ {0.0} {} {N22.HA} 4.66313 0.03691 0.07734 ++ {0.0} {} 0.0 51.0406 0 {} 0 6 {N22.H} 8.44138 0.02574 0.04878 ++ {0.0} {} {N22.HA} 4.66320 0.03764 0.07365 ++ {0.0} {} 0.0 32.3483 0 {} 0 7 {N22.H} 8.44241 0.02433 0.03630 ++ {0.0} {} {N22.HB3} 2.76751 0.03990 0.05926 ++ {0.0} {} 0.0 12.1469 0 {} 0 8 {N22.H} 8.44184 0.02450 0.03772 ++ {0.0} {} {N22.HB2} 2.68539 0.04794 0.07206 ++ {0.0} {} 0.0 14.7382 0 {} 0 9 {N22.H} 8.44178 0.02600 0.04263 ++ {0.0} {} {V23.H} 8.09769 0.03307 0.05373 ++ {0.0} {} 0.0 13.9294 0 {} 0 10 {V23.H} 8.07758 0.02391 0.03636 ++ {0.0} {} {N22.H} 8.46359 0.03290 0.05282 ++ {0.0} {} 0.0 12.9731 0 {} 0 11 {V23.H} 8.07743 0.02431 0.04103 ++ {0.0} {} {E24.H} 8.37535 0.03326 0.06463 ++ {0.0} {} 0.0 17.8973 0 {} 0 12 {E24.H} 8.35336 0.02510 0.04823 ++ {0.0} {} {V23.H} 8.09785 0.03402 0.06210 ++ {0.0} {} 0.0 19.9647 0 {} 0 13 {E24.H} 8.35167 0.02012 0.02217 ++ {0.0} {} {E24.HG3} 2.23616 0.04580 0.05210 ++ {0.0} {} 0.0 5.0620 0 {} 0 14 {E24.H} 8.35540 0.03206 0.04345 ++ {0.0} {} {E24.HB3} 1.89754 0.05657 0.09289 ++ {0.0} {} 0.0 12.0496 0 {} 0 15 {} 8.37617 0.02908 0.05857 ++ {0.0} {} {} 2.03360 0.05133 0.08737 ++ {0.0} {} 0.0 15.4214 0 {} 0 16 {E24.H} 8.35325 0.02397 0.04874 ++ {0.0} {} {V23.HA} 4.06823 0.03370 0.06881 ++ {0.0} {} 0.0 42.3612 0 {} 0 17 {E24.H} 8.35486 0.02598 0.05465 ++ {0.0} {} {E24.HA} 4.19123 0.03992 0.07168 ++ {0.0} {} 0.0 17.5435 0 {} 0 18 {Q21.H} 8.37617 0.02908 0.05857 ++ {0.0} {} {Q21.HB3} 2.03360 0.05133 0.08737 ++ {0.0} {} 0.0 15.4214 0 {} 0 19 {Q21.H} 8.37582 0.02669 0.05637 ++ {0.0} {} {Q21.HB2} 1.93379 0.05236 0.09526 ++ {0.0} {} 0.0 19.2707 0 {} 0 20 {Q21.H} 8.37586 0.02537 0.04077 ++ {0.0} {} {Q21.HG2} 2.30671 0.04011 0.07012 ++ {0.0} {} 0.0 15.1827 0 {} 0 21 {Q21.H} 8.37628 0.02584 0.08595 ++ {0.0} {} {Q21.HA} 4.26432 0.03823 0.09008 ++ {0.0} {} 0.0 78.7160 0 {} 0 22 {N22.H} 8.44206 0.02566 0.07975 ++ {0.0} {} {Q21.HA} 4.26660 0.03806 0.08191 ++ {0.0} {} 0.0 57.8067 0 {} 0 23 {N22.H} 8.44276 0.02385 0.02790 ++ {0.0} {} {Q21.HG2} 2.30593 0.03838 0.04580 ++ {0.0} {} 0.0 5.5354 0 {} 0 24 {N22.H} 8.44205 0.02592 0.03672 ++ {0.0} {} {Q21.HB3} 2.03577 0.05120 0.07248 ++ {0.0} {} 0.0 8.9056 0 {} 0 25 {N22.H} 8.44304 0.02555 0.03515 ++ {0.0} {} {Q21.HB2} 1.93546 0.04979 0.06590 ++ {0.0} {} 0.0 7.3793 0 {} 0 26 {N22.H} 8.44184 0.03320 0.05465 ++ {0.0} {} {Q21.H} 8.39817 0.04888 0.06982 ++ {0.0} {} 0.0 20.7148 0 {} 0 27 {Q21.H} 8.37766 0.03264 0.07259 ++ {0.0} {} {N22.H} 8.46328 0.04888 0.06982 ++ {0.0} {} 0.0 18.7322 0 {} 0 28 {Q21.H} 8.37589 0.02891 0.11106 ++ {0.0} {} {K20.H} 8.27304 0.04101 0.10205 ++ {0.0} {} 0.0 20.5706 0 {} 0 29 {K20.H} 8.25124 0.02827 0.09966 ++ {0.0} {} {Q21.H} 8.39836 0.03773 0.10205 ++ {0.0} {} 0.0 19.3884 0 {} 0 30 {K20.H} 8.25111 0.02642 0.06777 ++ {0.0} {} {K20.HA} 4.26311 0.03880 0.08664 ++ {0.0} {} 0.0 34.1676 0 {} 0 31 {Q21.H} 8.37614 0.02629 0.04036 ++ {0.0} {} {K20.HB3} 1.79810 0.05425 0.08610 ++ {0.0} {} 0.0 11.3346 0 {} 0 32 {K20.H} 8.25132 0.02762 0.06514 ++ {0.0} {} {K20.HB3} 1.79723 0.05902 0.10689 ++ {0.0} {} 0.0 19.5441 0 {} 0 33 {K20.H} 8.25156 0.02889 0.13134 ++ {0.0} {} {K20.HB2} 1.70628 0.05910 0.12207 ++ {0.0} {} 0.0 23.8507 0 {} 0 34 {Q21.H} 8.37624 0.02702 0.04429 ++ {0.0} {} {K20.HB2} 1.70640 0.05875 0.10742 ++ {0.0} {} 0.0 10.5753 0 {} 0 35 {Q21.H} 8.37585 0.02779 0.02939 ++ {0.0} {} {K20.HD2} 1.63403 0.02376 0.05603 ++ {0.0} {} 0.0 4.6723 0 {} 0 36 {K20.H} 8.25268 0.02901 0.04489 ++ {0.0} {} {K20.HD2} 1.63429 0.04136 0.05908 ++ {0.0} {} 0.0 7.1600 0 {} 0 37 {K20.H} 8.25135 0.02599 0.04646 ++ {0.0} {} {K20.HG2} 1.38521 0.05610 0.10475 ++ {0.0} {} 0.0 14.4175 0 {} 0 38 {Q21.H} 8.37607 0.02483 0.03149 ++ {0.0} {} {K20.HG2} 1.38487 0.05454 0.07236 ++ {0.0} {} 0.0 6.9278 0 {} 0 39 {K20.H} 8.25176 0.02923 0.08144 ++ {0.0} {} {G19.H} 8.04879 0.04290 0.12620 ++ {0.0} {} 0.0 22.2688 0 {} 0 40 {G19.H} 8.02810 0.03350 0.11289 ++ {0.0} {} {K20.H} 8.27491 0.04439 0.11237 ++ {0.0} {} 0.0 21.7799 0 {} 0 41 {K20.H} 8.25116 0.02899 0.05386 ++ {0.0} {} {G19.HA2} 3.94979 0.04542 0.20086 ++ {0.0} {} 0.0 62.2370 0 {} 0 42 {G19.H} 8.02820 0.03309 0.16819 ++ {0.0} {} {G19.HA2} 3.94977 0.04599 0.18799 ++ {0.0} {} 0.0 63.3369 0 {} 0 43 {G19.H} 8.02781 0.03826 0.05465 ++ {0.0} {} {H18.HA} 4.56194 0.04045 0.07524 ++ {0.0} {} 0.0 20.4365 0 {} 0 44 {H18.H} 7.98872 0.03826 0.05465 ++ {0.0} {} {H18.HA} 4.56206 0.04121 0.07415 ++ {0.0} {} 0.0 18.5710 0 {} 0 45 {G19.H} 8.02718 0.02925 0.04179 ++ {0.0} {} {H18.HB3} 2.86292 0.05528 0.08381 ++ {0.0} {} 0.0 10.0468 0 {} 0 46 {H18.H} 7.98892 0.04182 0.05974 ++ {0.0} {} {H18.HB3} 2.86327 0.05678 0.09096 ++ {0.0} {} 0.0 11.7867 0 {} 0 47 {G19.H} 8.02231 0.03826 0.04262 ++ {0.0} {} {H18.HB2} 3.20990 0.06130 0.11383 ++ {0.0} {} 0.0 17.0251 0 {} 0 48 {H18.H} 7.99314 0.03375 0.04822 ++ {0.0} {} {H18.HB2} 3.20739 0.05801 0.10495 ++ {0.0} {} 0.0 15.6054 0 {} 0 49 {G19.H} 8.02536 0.04276 0.06108 ++ {0.0} {} {H18.H} 8.01173 0.06033 0.15105 ++ {0.0} {} 0.0 30.2037 0 {} 0 50 {H18.H} 7.99012 0.04276 0.06108 ++ {0.0} {} {G19.H} 8.04356 0.06033 0.15105 ++ {0.0} {} 0.0 30.2037 0 {} 0 51 {H18.HD2} 6.96474 0.01624 0.03150 ++ {0.0} {} {H18.HB3} 2.86398 0.05743 0.10523 ++ {0.0} {} 0.0 18.7999 0 {} 0 52 {H18.HD2} 6.96481 0.01621 0.03359 ++ {0.0} {} {H18.HB2} 3.20167 0.05460 0.11531 ++ {0.0} {} 0.0 20.7728 0 {} 0 53 {H18.HD2} 6.96482 0.01630 0.03309 ++ {0.0} {} {H18.HA} 4.56213 0.04161 0.07745 ++ {0.0} {} 0.0 20.7527 0 {} 0 54 {H18.HD2} 6.96479 0.01609 0.02248 ++ {0.0} {} {G19.HA2} 3.94877 0.04806 0.07778 ++ {0.0} {} 0.0 7.8612 0 {} 0 55 {G19.H} 8.02690 0.02475 0.03536 ++ {0.0} {} {H18.HD2} 6.98775 0.03019 0.04145 ++ {0.0} {} 0.0 7.8668 0 {} 0 56 {H18.H} 7.98843 0.01691 0.06352 ++ {0.0} {} {H18.HD2} 6.98804 0.03007 0.04864 ++ {0.0} {} 0.0 12.7700 0 {} 0 57 {H18.HD2} 6.96616 0.01624 0.03302 ++ {0.0} {} {G19.H} 8.04667 0.05133 0.11217 ++ {0.0} {} 0.0 21.6091 0 {} 0 58 {H18.HD2} 6.96474 0.01624 0.03302 ++ {0.0} {} {H18.H} 8.01121 0.05133 0.11217 ++ {0.0} {} 0.0 21.6091 0 {} 0 59 {I17.H} 7.59000 0.03572 0.07742 ++ {0.0} {} {I17.HA} 3.83575 0.05801 0.12137 ++ {0.0} {} 0.0 13.3713 0 {} 0 60 {H18.H} 7.99038 0.04326 0.17144 ++ {0.0} {} {I17.HA} 3.83664 0.05698 0.17725 ++ {0.0} {} 0.0 32.7256 0 {} 0 61 {I17.H} 7.58957 0.03580 0.06499 ++ {0.0} {} {I17.HB} 1.72946 0.06622 0.11855 ++ {0.0} {} 0.0 10.5467 0 {} 0 62 {H18.H} 7.98995 0.04276 0.06108 ++ {0.0} {} {I17.HB} 1.72420 0.06525 0.10391 ++ {0.0} {} 0.0 12.1704 0 {} 0 63 {H18.H} 7.98870 0.05145 0.07349 ++ {0.0} {} {I17.HG21} 0.60231 0.03634 0.06997 ++ {0.0} {} 0.0 19.2767 0 {} 0 64 {H18.H} 7.98880 0.01646 0.05769 ++ {0.0} {} {I17.H} 7.61082 0.04717 0.08155 ++ {0.0} {} 0.0 9.3786 0 {} 0 65 {I17.H} 7.58925 0.03414 0.06004 ++ {0.0} {} {H18.H} 8.00996 0.04907 0.07608 ++ {0.0} {} 0.0 9.3628 0 {} 0 66 {I17.H} 7.58953 0.03675 0.07818 ++ {0.0} {} {I17.HG21} 0.60206 0.03656 0.06474 ++ {0.0} {} 0.0 17.0578 0 {} 0 67 {I17.H} 7.58969 0.03640 0.07130 ++ {0.0} {} {I17.HD11} 0.74153 0.04295 0.07457 ++ {0.0} {} 0.0 16.1164 0 {} 0 68 {I17.H} 7.58987 0.03661 0.04115 ++ {0.0} {} {I17.HG13} 1.09440 0.05674 0.06257 ++ {0.0} {} 0.0 6.1257 0 {} 0 69 {I17.H} 7.58911 0.03279 0.03535 ++ {0.0} {} {I17.HG12} 1.44000 0.05574 0.05937 ++ {0.0} {} 0.0 5.7830 0 {} 0 70 {H18.H} 7.98909 0.01714 0.04141 ++ {0.0} {} {I17.HG12} 1.43250 0.05952 0.06678 ++ {0.0} {} 0.0 6.0581 0 {} 0 71 {H18.H} 7.99070 0.01970 0.05209 ++ {0.0} {} {I17.HG13} 1.09498 0.05961 0.07192 ++ {0.0} {} 0.0 6.9753 0 {} 0 72 {H18.H} 7.98951 0.03732 0.07197 ++ {0.0} {} {I17.HD11} 0.74304 0.04199 0.07153 ++ {0.0} {} 0.0 16.1608 0 {} 0 73 {I17.H} 7.59028 0.03552 0.03108 ++ {0.0} {} {L16.H} 7.71277 0.04764 0.04195 ++ {0.0} {} 0.0 4.6368 0 {} 0 74 {L16.H} 7.69145 0.03692 0.03549 ++ {0.0} {} {I17.H} 7.60940 0.05020 0.04816 ++ {0.0} {} 0.0 5.0886 0 {} 0 75 {I17.H} 7.59012 0.03700 0.06474 ++ {0.0} {} {L16.HA} 4.17087 0.04064 0.05958 ++ {0.0} {} 0.0 11.0376 0 {} 0 76 {L16.H} 7.69129 0.03510 0.07114 ++ {0.0} {} {L16.HA} 4.17069 0.04092 0.06801 ++ {0.0} {} 0.0 16.8877 0 {} 0 77 {L16.H} 7.69062 0.03572 0.06821 ++ {0.0} {} {I17.HA} 3.83575 0.05801 0.10412 ++ {0.0} {} 0.0 13.3713 -1 {} 0 78 {I17.H} 7.59036 0.03193 0.02655 ++ {0.0} {} {L16.HB2} 1.57206 0.05744 0.04810 ++ {0.0} {} 0.0 4.2993 0 {} 0 79 {I17.H} 7.58888 0.03367 0.02591 ++ {0.0} {} {L16.HB3} 1.83545 0.05909 0.04543 ++ {0.0} {} 0.0 4.1922 0 {} 0 80 {L16.H} 7.69075 0.03478 0.04168 ++ {0.0} {} {L16.HB3} 1.83504 0.06275 0.07193 ++ {0.0} {} 0.0 6.6025 0 {} 0 81 {L16.H} 7.69119 0.03283 0.03975 ++ {0.0} {} {L16.HB2} 1.57066 0.05893 0.06797 ++ {0.0} {} 0.0 6.6656 0 {} 0 82 {L16.H} 7.69119 0.03283 0.03975 ++ {0.0} {} {L16.HG} 1.74348 0.05893 0.13896 ++ {0.0} {} 0.0 6.6656 0 {} 0 83 {I17.H} 7.58985 0.03658 0.09664 ++ {0.0} {} {L16.HD21} 0.85869 0.03731 0.07247 ++ {0.0} {} 0.0 20.7944 0 {} 0 84 {L16.H} 7.69130 0.03451 0.15109 ++ {0.0} {} {L16.HD21} 0.85809 0.03709 0.09209 ++ {0.0} {} 0.0 36.8656 0 {} 0 85 {L16.H} 7.69092 0.03369 0.04228 ++ {0.0} {} {G15.HA2} 3.83618 0.04128 0.05079 ++ {0.0} {} 0.0 5.4656 0 {} 0 86 {G15.H} 8.02546 0.04276 0.06108 ++ {0.0} {} {G15.HA2} 3.83535 0.03401 0.04888 ++ {0.0} {} 0.0 9.8797 0 {} 0 87 {L16.H} 7.69148 0.03414 0.06004 ++ {0.0} {} {G15.H} 8.01354 0.04907 0.07608 ++ {0.0} {} 0.0 9.3628 0 {} 0 88 {G15.H} 8.02438 0.02475 0.03536 ++ {0.0} {} {L16.H} 7.71885 0.04657 0.05863 ++ {0.0} {} 0.0 5.8742 0 {} 0 89 {H11.H} 8.30556 0.07348 0.04986 ++ {0.0} {} {H11.HB3} 3.30205 0.07288 0.18103 ++ {0.0} {} 0.0 22.5224 0 {} 0 90 {H11.H} 8.30612 0.06995 0.05769 ++ {0.0} {} {H11.HB2} 3.22960 0.05640 0.07765 ++ {0.0} {} 0.0 13.7249 0 {} 0 91 {H14.H} 8.00485 0.04276 0.06687 ++ {0.0} {} {H14.HB2} 3.30077 0.06428 0.11839 ++ {0.0} {} 0.0 13.9927 0 {} 0 92 {} 8.02975 0.03375 0.04822 ++ {0.0} {} {} 3.20567 0.05801 0.10495 ++ {0.0} {} 0.0 15.6054 0 {} 0 93 {A12.H} 8.02406 0.03516 0.03820 ++ {0.0} {} {H11.H} 8.31000 0.02713 0.05507 ++ {0.0} {} 0.0 4.7448 0 {} 0 94 {H11.H} 8.28706 0.03826 0.05465 ++ {0.0} {} {A12.H} 8.04379 0.05873 0.14085 ++ {0.0} {} 0.0 11.1209 0 {} 0 95 {A12.H} 8.02721 0.04624 0.08348 ++ {0.0} {} {H11.HA} 4.38519 0.04227 0.06415 ++ {0.0} {} 0.0 9.5594 0 {} 0 96 {H11.H} 8.29283 0.06466 0.13823 ++ {0.0} {} {H11.HA} 4.38579 0.04147 0.07939 ++ {0.0} {} 0.0 19.8794 0 {} 0 97 {A12.H} 8.02757 0.04786 0.13431 ++ {0.0} {} {A12.HB1} 1.52850 0.04171 0.15891 ++ {0.0} {} 0.0 22.7563 0 {} 0 98 {A12.H} 8.02605 0.03375 0.04822 ++ {0.0} {} {A12.HA} 4.16924 0.04142 0.08926 ++ {0.0} {} 0.0 24.3157 0 {} 0 99 {I13.H} 8.31461 0.04304 0.21402 ++ {0.0} {} {A12.HA} 4.16960 0.04312 0.08601 ++ {0.0} {} 0.0 19.9409 0 {} 0 100 {I13.H} 8.30000 0.04738 0.09748 ++ {0.0} {} {I13.HA} 3.71092 0.03249 0.04914 ++ {0.0} {} 0.0 13.0636 0 {} 0 101 {I13.H} 8.29550 0.04329 0.08680 ++ {0.0} {} {I13.HB} 1.94584 0.05376 0.07194 ++ {0.0} {} 0.0 6.7478 0 {} 0 102 {I13.H} 8.30131 0.04023 0.05366 ++ {0.0} {} {I13.HG12} 1.11050 0.06835 0.09287 ++ {0.0} {} 0.0 6.5188 0 {} 0 103 {I13.H} 8.28626 0.07239 0.04475 ++ {0.0} {} {I13.HG21} 0.84889 0.04713 0.08789 ++ {0.0} {} 0.0 39.9254 0 {} 0 104 {I13.H} 8.29480 0.05721 0.15752 ++ {0.0} {} {I13.HD11} 0.77000 0.05528 0.09131 ++ {0.0} {} 0.0 31.6759 0 {} 0 105 {I13.H} 8.29573 0.06095 0.05170 ++ {0.0} {} {A12.HB1} 1.52899 0.05883 0.19090 ++ {0.0} {} 0.0 24.6017 0 {} 0 106 {V9.H} 8.46324 0.03937 0.09352 ++ {0.0} {} {V9.HA} 3.71290 0.02942 0.04100 ++ {0.0} {} 0.0 8.5907 0 {} 0 107 {V9.H} 8.46489 0.03950 0.05798 ++ {0.0} {} {V9.HB} 2.19647 0.04749 0.05945 ++ {0.0} {} 0.0 6.1619 0 {} 0 108 {V9.H} 8.46431 0.04092 0.09352 ++ {0.0} {} {V9.HG21} 0.90894 0.03864 0.06583 ++ {0.0} {} 0.0 16.5585 0 {} 0 109 {G10.H} 8.53595 0.03724 0.05422 ++ {0.0} {} {G10.HA2} 3.59656 0.05624 0.07682 ++ {0.0} {} 0.0 7.1016 0 {} 0 110 {G10.H} 8.53717 0.04362 0.07962 ++ {0.0} {} {G10.HA3} 3.93628 0.06679 0.17217 ++ {0.0} {} 0.0 12.4418 0 {} 0 111 {G10.H} 8.53544 0.04020 0.06663 ++ {0.0} {} {V9.HA} 3.71357 0.02818 0.03490 ++ {0.0} {} 0.0 7.1961 0 {} 0 112 {G10.H} 8.53447 0.04470 0.06791 ++ {0.0} {} {H11.H} 8.32084 0.06840 0.11924 ++ {0.0} {} 0.0 8.0061 0 {} 0 113 {H11.H} 8.29877 0.06177 0.08425 ++ {0.0} {} {G10.H} 8.54825 0.05135 0.07266 ++ {0.0} {} 0.0 7.0326 0 {} 0 114 {H11.H} 8.29465 0.05687 0.08184 ++ {0.0} {} {G10.HA2} 3.59324 0.06180 0.09846 ++ {0.0} {} 0.0 8.1878 0 {} 0 115 {H11.H} 8.29064 0.02925 0.04179 ++ {0.0} {} {G10.HA3} 3.94931 0.06719 0.19993 ++ {0.0} {} 0.0 22.4216 0 {} 0 116 {G8.H} 8.39756 0.02925 0.04179 ++ {0.0} {} {G8.HA2} 3.93655 0.06719 0.18776 ++ {0.0} {} 0.0 22.4216 0 {} 0 117 {H7.H} 8.20679 0.04518 0.08591 ++ {0.0} {} {H7.HB2} 3.25766 0.08401 0.15395 ++ {0.0} {} 0.0 12.8562 0 {} 0 118 {G8.H} 8.29280 0.06995 0.14320 ++ {0.0} {} {H7.HB2} 3.26000 0.05640 0.08057 ++ {0.0} {} 0.0 13.7249 0 {} 0 119 {H7.H} 8.20674 0.02081 0.08395 ++ {0.0} {} {H7.HA} 4.38624 0.04040 0.06780 ++ {0.0} {} 0.0 12.7214 0 {} 0 120 {G8.H} 8.40024 0.06466 0.13823 ++ {0.0} {} {H7.HA} 4.39104 0.04147 0.07939 ++ {0.0} {} 0.0 19.8794 0 {} 0 121 {H7.H} 8.20971 0.01946 0.05437 ++ {0.0} {} {G8.H} 8.41428 0.02267 0.07434 ++ {0.0} {} 0.0 6.3853 0 {} 0 122 {G8.H} 8.39674 0.04296 0.06138 ++ {0.0} {} {H7.H} 8.23640 0.05434 0.08814 ++ {0.0} {} 0.0 9.2501 0 {} 0 123 {M4.H} 7.92517 0.02903 0.04507 ++ {0.0} {} {M4.HG3} 2.62702 0.04553 0.06119 ++ {0.0} {} 0.0 7.8316 0 {} 0 124 {M4.H} 7.92514 0.02897 0.04204 ++ {0.0} {} {M4.HG2} 2.44777 0.04527 0.05944 ++ {0.0} {} 0.0 7.0134 0 {} 0 125 {M4.H} 7.92536 0.03189 0.05238 ++ {0.0} {} {M4.HB3} 2.08426 0.05640 0.08057 ++ {0.0} {} 0.0 9.4778 0 {} 0 126 {M4.H} 7.92536 0.03053 0.05482 ++ {0.0} {} {M4.HE1} 1.99981 0.01941 0.06223 ++ {0.0} {} 0.0 10.7273 0 {} 0 127 {M4.H} 7.92636 0.03103 0.03819 ++ {0.0} {} {L5.H} 7.84010 0.04904 0.06121 ++ {0.0} {} 0.0 5.5679 0 {} 0 128 {L5.H} 7.81840 0.03910 0.04141 ++ {0.0} {} {M4.H} 7.94721 0.04187 0.04420 ++ {0.0} {} 0.0 4.5646 0 {} 0 129 {L5.H} 7.81851 0.03741 0.02781 ++ {0.0} {} {M4.HG3} 2.62724 0.04443 0.03345 ++ {0.0} {} 0.0 3.1742 0 {} 0 130 {L5.H} 7.82034 0.03175 0.02386 ++ {0.0} {} {M4.HG2} 2.44809 0.04093 0.03241 ++ {0.0} {} 0.0 3.2951 0 {} 0 131 {L5.H} 7.81952 0.03686 0.03643 ++ {0.0} {} {M4.HB3} 2.08505 0.03015 0.06573 ++ {0.0} {} 0.0 4.1960 0 {} 0 132 {L5.H} 7.81891 0.03795 0.04870 ++ {0.0} {} {M4.HE1} 1.99843 0.01903 0.04927 ++ {0.0} {} 0.0 6.0152 0 {} 0 133 {M4.H} 7.92601 0.03287 0.06488 ++ {0.0} {} {M4.HA} 4.20139 0.04540 0.07495 ++ {0.0} {} 0.0 11.9255 0 {} 0 134 {L5.H} 7.81872 0.03732 0.05602 ++ {0.0} {} {L5.HA} 4.01030 0.04442 0.06199 ++ {0.0} {} 0.0 7.4896 0 {} 0 135 {L5.H} 7.81873 0.03948 0.04867 ++ {0.0} {} {M4.HA} 4.20062 0.04675 0.05596 ++ {0.0} {} 0.0 5.4797 0 {} 0 136 {L5.H} 7.81898 0.03916 0.07619 ++ {0.0} {} {L5.HB2} 1.54253 0.07954 0.13914 ++ {0.0} {} 0.0 11.3962 0 {} 0 137 {L5.H} 7.81697 0.03916 0.07619 ++ {0.0} {} {L5.HB3} 1.60563 0.07954 0.13914 ++ {0.0} {} 0.0 11.3962 0 {} 0 138 {L5.H} 7.81894 0.03418 0.03812 ++ {0.0} {} {L5.HD11} 0.90304 0.01894 0.04253 ++ {0.0} {} 0.0 4.8941 0 {} 0 139 {L5.H} 7.81921 0.04063 0.09690 ++ {0.0} {} {L5.HD21} 0.83939 0.04888 0.06982 ++ {0.0} {} 0.0 14.9498 0 {} 0 140 {M4.H} 7.92582 0.03327 0.03382 ++ {0.0} {} {G3.H} 8.85756 0.06797 0.06904 ++ {0.0} {} 0.0 4.3340 0 {} 0 141 {G3.H} 8.83741 0.06202 0.05119 ++ {0.0} {} {M4.H} 7.94766 0.04304 0.03634 ++ {0.0} {} 0.0 3.5024 0 {} 0 142 {G3.H} 8.83910 0.05961 0.07297 ++ {0.0} {} {G3.HA2} 3.92708 0.05862 0.07182 ++ {0.0} {} 0.0 5.7784 0 {} 0 143 {G3.H} 8.83782 0.05367 0.05767 ++ {0.0} {} {G3.HA3} 3.57697 0.06273 0.06647 ++ {0.0} {} 0.0 4.6719 0 {} 0 144 {M4.H} 7.92488 0.02746 0.03370 ++ {0.0} {} {G3.HA3} 3.57631 0.06307 0.07464 ++ {0.0} {} 0.0 5.8942 0 {} 0 145 {M4.H} 7.92616 0.03473 0.05410 ++ {0.0} {} {G3.HA2} 3.93404 0.06918 0.12354 ++ {0.0} {} 0.0 8.7617 0 {} 0 146 {G3.H} 8.83308 0.04468 0.05486 ++ {0.0} {} {L2.HB3} 1.72364 0.05039 0.06901 ++ {0.0} {} 0.0 2.6059 0 {} 0 147 {G3.H} 8.83105 0.04276 0.06117 ++ {0.0} {} {L2.HB2} 1.56960 0.08625 0.10841 ++ {0.0} {} 0.0 2.9686 0 {} 0 148 {G3.H} 8.83110 0.01313 0.02645 ++ {0.0} {} {L2.HA} 3.82761 0.03387 0.03133 ++ {0.0} {} 0.0 1.5612 0 {} 0 149 {G3.H} 8.83105 0.04276 0.06117 ++ {0.0} {} {L2.HB2} 1.56960 0.08625 0.10841 ++ {0.0} {} 0.0 2.9686 0 {} 0 150 {G3.H} 8.83354 0.04706 0.07436 ++ {0.0} {} {L2.HD11} 0.79396 0.01666 0.04516 ++ {0.0} {} 0.0 2.7260 0 {} 0 151 {G3.H} 8.83715 0.06264 0.10778 ++ {0.0} {} {L2.HD21} 0.85195 0.03818 0.08057 ++ {0.0} {} 0.0 6.8388 0 {} 0 152 {V9.H} 8.46000 0.04276 0.06108 ++ {0.0} {} {G8.H} 8.31000 0.05912 0.08057 ++ {0.0} {} 0.0 3.9188 0 {} 0 153 {G8.H} 8.29442 0.05810 0.12538 ++ {0.0} {} {V9.H} 8.48565 0.06152 0.08789 ++ {0.0} {} 0.0 6.7218 0 {} 0 154 {H7.H} 8.20924 0.04439 0.05008 ++ {0.0} {} {L6.HA} 3.94872 0.05408 0.06459 ++ {0.0} {} 0.0 2.6745 0 {} 0 155 {L6.H} 8.29247 0.04439 0.05008 ++ {0.0} {} {L6.HA} 3.94242 0.05408 0.06459 ++ {0.0} {} 0.0 2.6745 0 {} 0 156 {H7.H} 8.20668 0.04726 0.06751 ++ {0.0} {} {L6.HB2} 1.50000 0.08754 0.16905 ++ {0.0} {} 0.0 5.9005 0 {} 0 157 {H7.H} 8.20629 0.04020 0.10310 ++ {0.0} {} {L6.HD21} 0.79091 0.04136 0.10264 ++ {0.0} {} 0.0 14.1275 0 {} 0 158 {H7.H} 8.20866 0.04063 0.05570 ++ {0.0} {} {L6.HD11} 0.85321 0.04888 0.03740 ++ {0.0} {} 0.0 14.9498 0 {} 0 159 {I13.H} 8.29676 0.07239 0.03997 ++ {0.0} {} {I13.HG21} 0.86726 0.04713 0.08789 ++ {0.0} {} 0.0 39.9254 0 {} 0 160 {L6.H} 8.29480 0.05721 0.15752 ++ {0.0} {} {L6.HD21} 0.78861 0.05528 0.09131 ++ {0.0} {} 0.0 31.6759 0 {} 0 161 {L6.H} 8.29573 0.06095 0.09226 ++ {0.0} {} {L5.HB2} 1.52899 0.05883 0.04988 ++ {0.0} {} 0.0 24.6017 0 {} 0 162 {L6.H} 8.29622 0.02292 0.02219 ++ {0.0} {} {L5.HB3} 1.61571 0.04245 0.04111 ++ {0.0} {} 0.0 1.0561 0 {} 0 163 {L6.H} 8.30072 0.02292 0.02219 ++ {0.0} {} {L6.HB2} 1.48100 0.04245 0.04111 ++ {0.0} {} 0.0 1.0561 0 {} 0 164 {L6.H} 8.29358 0.03855 0.08680 ++ {0.0} {} {L5.HA} 4.00305 0.05234 0.08178 ++ {0.0} {} 0.0 16.1251 0 {} 0 165 {H7.H} 8.20668 0.04726 0.06751 ++ {0.0} {} {L6.HG} 1.54000 0.08754 0.20017 ++ {0.0} {} 0.0 5.9005 0 {} 0 166 {H7.H} 8.20299 0.04790 0.07795 ++ {0.0} {} {L6.HB3} 1.75000 0.03549 0.06226 ++ {0.0} {} 0.0 4.4597 0 {} 0 167 {L6.H} 8.29272 0.03909 0.09358 ++ {0.0} {} {L5.H} 7.83928 0.04985 0.15576 ++ {0.0} {} 0.0 4.0710 0 {} 0 168 {L5.H} 7.81995 0.03968 0.06764 ++ {0.0} {} {L6.H} 8.31786 0.03908 0.07567 ++ {0.0} {} 0.0 3.4978 0 {} 0 169 {L6.H} 8.29423 0.07329 0.14613 ++ {0.0} {} {L6.HB3} 1.74297 0.07257 0.20947 ++ {0.0} {} 0.0 16.7886 0 {} 0 170 {L6.H} 8.29862 0.04158 0.05510 ++ {0.0} {} {H7.H} 8.22000 0.04828 0.07591 ++ {0.0} {} 0.0 2.0309 0 {} 0 171 {H7.H} 8.20070 0.04158 0.05510 ++ {0.0} {} {L6.H} 8.30918 0.04828 0.06871 ++ {0.0} {} 0.0 2.0309 0 {} 0 172 {G8.H} 8.39390 0.05524 0.07891 ++ {0.0} {} {G8.HA3} 3.86956 0.02340 0.02750 ++ {0.0} {} 0.0 4.3876 0 {} 0 173 {V9.H} 8.46368 0.06342 0.09060 ++ {0.0} {} {G8.HA2} 3.94369 0.06424 0.20794 ++ {0.0} {} 0.0 13.8735 0 {} 0 174 {V9.H} 8.46200 0.06342 0.09060 ++ {0.0} {} {G8.HA3} 3.86751 0.06424 0.20794 ++ {0.0} {} 0.0 13.8735 0 {} 0 175 {H11.H} 8.30000 0.07348 0.06210 ++ {0.0} {} {H11.HB3} 3.29979 0.07288 0.18103 ++ {0.0} {} 0.0 22.5224 0 {} 0 176 {H11.H} 8.30000 0.06995 0.03524 ++ {0.0} {} {H11.HB2} 3.22734 0.05640 0.02585 ++ {0.0} {} 0.0 13.7249 0 {} 0 177 {H14.H} 8.00513 0.03516 0.03820 ++ {0.0} {} {I13.H} 8.32055 0.02713 0.06150 ++ {0.0} {} 0.0 4.7448 0 {} 0 178 {V9.H} 8.46464 0.04120 0.09937 ++ {0.0} {} {V9.HG11} 1.02349 0.03690 0.07526 ++ {0.0} {} 0.0 21.9296 0 {} 0 179 {G10.H} 8.53591 0.03903 0.04715 ++ {0.0} {} {V9.HB} 2.19601 0.05143 0.05769 ++ {0.0} {} 0.0 5.0826 0 {} 0 180 {G10.H} 8.53527 0.04799 0.08037 ++ {0.0} {} {V9.HG11} 1.02331 0.03732 0.06564 ++ {0.0} {} 0.0 13.6620 0 {} 0 181 {G10.H} 8.53546 0.04230 0.08311 ++ {0.0} {} {V9.HG21} 0.90918 0.04010 0.06646 ++ {0.0} {} 0.0 13.4768 0 {} 0 182 {A12.H} 8.02546 0.04037 0.02676 ++ {0.0} {} {I13.H} 8.32360 0.06152 0.08789 ++ {0.0} {} 0.0 3.1021 0 {} 0 183 {I13.H} 8.31411 0.04037 0.02676 ++ {0.0} {} {A12.H} 8.02983 0.06152 0.08789 ++ {0.0} {} 0.0 3.1021 0 {} 0 184 {H14.H} 8.00948 0.04439 0.05911 ++ {0.0} {} {H14.HA} 4.16785 0.05408 0.09833 ++ {0.0} {} 0.0 2.6745 0 {} 0 185 {H14.H} 8.00842 0.04276 0.06108 ++ {0.0} {} {I13.HA} 3.71107 0.03401 0.07204 ++ {0.0} {} 0.0 9.8797 0 {} 0 186 {H14.H} 8.02377 0.04276 0.06108 ++ {0.0} {} {I13.HB} 1.95078 0.04856 0.07264 ++ {0.0} {} 0.0 3.2742 0 {} 0 187 {H14.H} 8.02550 0.02925 0.04179 ++ {0.0} {} {I13.HD11} 0.75409 0.06838 0.12246 ++ {0.0} {} 0.0 10.1599 0 {} 0 188 {H14.H} 8.02728 0.02925 0.04179 ++ {0.0} {} {I13.HG12} 1.10025 0.06775 0.10560 ++ {0.0} {} 0.0 4.7861 0 {} 0 189 {H14.H} 8.02484 0.02475 0.03536 ++ {0.0} {} {I13.HG13} 1.44672 0.04888 0.06982 ++ {0.0} {} 0.0 3.7267 0 {} 0 190 {H14.H} 7.99089 0.04726 0.06751 ++ {0.0} {} {I13.HG21} 0.85900 0.03820 0.14502 ++ {0.0} {} 0.0 27.5935 0 {} 0 191 {I13.H} 8.31000 0.02923 0.11560 ++ {0.0} {} {H14.H} 8.01000 0.04290 0.14876 ++ {0.0} {} 0.0 22.2688 0 {} 0 192 {H11.HD2} 7.25571 0.01524 0.03400 ++ {0.0} {} {H11.HB3} 3.30251 0.08648 0.12354 ++ {0.0} {} 0.0 23.8043 0 {} 0 193 {H11.HD2} 7.25562 0.01628 0.02893 ++ {0.0} {} {H11.HB2} 3.22280 0.07144 0.10205 ++ {0.0} {} 0.0 18.8358 0 {} 0 194 {H11.HD2} 7.25577 0.01612 0.02893 ++ {0.0} {} {H11.HA} 4.38522 0.04259 0.07979 ++ {0.0} {} 0.0 22.8897 0 {} 0 195 {H7.HD2} 7.23138 0.01524 0.03122 ++ {0.0} {} {H7.HB2} 3.25720 0.08601 0.25194 ++ {0.0} {} 0.0 31.2578 0 {} 0 196 {H7.HD2} 7.23158 0.01540 0.03030 ++ {0.0} {} {H7.HA} 4.38625 0.04119 0.08118 ++ {0.0} {} 0.0 28.0313 0 {} 0 197 {H14.HD2} 7.18283 0.01433 0.03028 ++ {0.0} {} {H14.HB2} 3.30065 0.06174 0.17725 ++ {0.0} {} 0.0 29.6700 0 {} 0 198 {H14.HD2} 7.18406 0.01575 0.02250 ++ {0.0} {} {H14.HA} 4.16890 0.04213 0.08591 ++ {0.0} {} 0.0 30.4803 0 {} 0 199 {F1.HD1} 7.20419 0.02925 0.04179 ++ {0.0} {} {F1.HA} 4.16244 0.04383 0.11070 ++ {0.0} {} 0.0 46.0440 0 {} 0 200 {F1.HD1} 7.20445 0.02035 0.06478 ++ {0.0} {} {F1.HB3} 3.39443 0.05106 0.14902 ++ {0.0} {} 0.0 49.2526 0 {} 0 201 {F1.HD1} 7.20440 0.02034 0.06733 ++ {0.0} {} {F1.HB2} 3.16296 0.05219 0.14598 ++ {0.0} {} 0.0 50.4951 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12 ppm . . . 4.76 . . 34755 1 2 . . H 1 H . . 10 ppm . . . 4.76 . . 34755 1 stop_ save_