data_51400 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51400 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for amyloidogenic SEM1(68-85) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-14 _Entry.Accession_date 2022-04-14 _Entry.Last_release_date 2022-04-14 _Entry.Original_release_date 2022-04-14 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Dmitriy Blokhin . S. . . 51400 2 Daria Sanchugova . A. . . 51400 3 Vladimir Klochkov . V. . . 51400 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Kazan Federal University' . 51400 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51400 spectral_peak_list 5 51400 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 51400 '15N chemical shifts' 18 51400 '1H chemical shifts' 91 51400 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-10-10 2022-04-14 update BMRB 'update entry citation' 51400 1 . . 2022-04-20 2022-04-14 original author 'original release' 51400 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51400 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36191746 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Conformational ensemble of amyloid-forming semenogelin 1 peptide SEM1(68-107) by NMR spectroscopy and MD simulations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 214 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-8657 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 107900 _Citation.Page_last 107900 _Citation.Year 2022 _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 Daria Sanchugova D. . . . 51400 1 2 Aleksandra Kusova A. . . . 51400 1 3 Aydar Bikmullin A. . . . 51400 1 4 Aydar Yulmetov A. . . . 51400 1 5 Timur Mukhametzyanov T. . . . 51400 1 6 Vladimir Klochkov V. . . . 51400 1 7 Dmitriy Blokhin D. . . . 51400 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51400 _Assembly.ID 1 _Assembly.Name 'SEM1(68-85) peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2193.2481 _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 'SEM1(68-85) peptide' 1 $entity_1 . . yes native no no . . . 51400 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51400 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TYHVDANDHDQSRKSQQY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2193.2481 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; SEM1(68-85) peptide forms amyloid fibrils, which enhance attachment of the virus by viral adhesion to the host cell prior to receptor-specific binding via reducing the electrostatic repulsion between the membranes of the virus and the target cell. ; 51400 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 . THR . 51400 1 2 . TYR . 51400 1 3 . HIS . 51400 1 4 . VAL . 51400 1 5 . ASP . 51400 1 6 . ALA . 51400 1 7 . ASN . 51400 1 8 . ASP . 51400 1 9 . HIS . 51400 1 10 . ASP . 51400 1 11 . GLN . 51400 1 12 . SER . 51400 1 13 . ARG . 51400 1 14 . LYS . 51400 1 15 . SER . 51400 1 16 . GLN . 51400 1 17 . GLN . 51400 1 18 . TYR . 51400 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 . THR 1 1 51400 1 . TYR 2 2 51400 1 . HIS 3 3 51400 1 . VAL 4 4 51400 1 . ASP 5 5 51400 1 . ALA 6 6 51400 1 . ASN 7 7 51400 1 . ASP 8 8 51400 1 . HIS 9 9 51400 1 . ASP 10 10 51400 1 . GLN 11 11 51400 1 . SER 12 12 51400 1 . ARG 13 13 51400 1 . LYS 14 14 51400 1 . SER 15 15 51400 1 . GLN 16 16 51400 1 . GLN 17 17 51400 1 . TYR 18 18 51400 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51400 _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 . . . . . . . . . . . . . 51400 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51400 _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' . . . . . . . . . . . . . . . . 51400 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51400 _Sample.ID 1 _Sample.Name SEM1(68-85) _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SEM1(68-85) peptide' 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 51400 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 51400 _Sample_condition_list.ID 1 _Sample_condition_list.Name Temperature _Sample_condition_list.Details '298 K' 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 pressure 1 . atm 51400 1 temperature 298 . K 51400 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51400 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51400 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 51400 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51400 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51400 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51400 1 3 '2D 1H-13C HSQC/HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51400 1 4 '2D 1H-15N HSQC/HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51400 1 5 'HMBC 13C (H_[C].Jmultibond)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51400 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 51400 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51400 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51400 1 stop_ save_ save_chem_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_2 _Chem_shift_reference.Entry_ID 51400 _Chem_shift_reference.ID 2 _Chem_shift_reference.Name 'chemical shift reference 2' _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51400 2 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51400 2 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 51400 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'assigned chem shift list' _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' . . . 51400 1 2 '2D 1H-1H NOESY' . . . 51400 1 3 '2D 1H-13C HSQC/HMQC' . . . 51400 1 4 '2D 1H-15N HSQC/HMQC' . . . 51400 1 5 'HMBC 13C (H_[C].Jmultibond)' . . . 51400 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51400 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 THR HA H 1 3.736 0.003 . 1 . . 102 . . 1 THR HA . 51400 1 2 . 1 . 1 1 1 THR HB H 1 3.987 0.008 . 1 . . 91 . . 1 THR HB . 51400 1 3 . 1 . 1 1 1 THR HG21 H 1 1.152 0.004 . 1 . . 103 . . 1 THR HG1 . 51400 1 4 . 1 . 1 1 1 THR HG22 H 1 1.152 0.004 . 1 . . 103 . . 1 THR HG1 . 51400 1 5 . 1 . 1 1 1 THR HG23 H 1 1.152 0.004 . 1 . . 103 . . 1 THR HG1 . 51400 1 6 . 1 . 1 1 1 THR C C 13 170.315 0.01 . 1 . . 167 . . 1 THR C . 51400 1 7 . 1 . 1 1 1 THR CA C 13 61.336 0.043 . 1 . . 183 . . 1 THR CA . 51400 1 8 . 1 . 1 1 1 THR CB C 13 69.078 0.042 . 1 . . 92 . . 1 THR CB . 51400 1 9 . 1 . 1 1 1 THR CG2 C 13 21.423 0.045 . 1 . . 104 . . 1 THR CG2 . 51400 1 10 . 1 . 1 2 2 TYR H H 1 8.681 0.002 . 1 . . 1 . . 2 TYR H . 51400 1 11 . 1 . 1 2 2 TYR HA H 1 4.483 0.003 . 1 . . 2 . . 2 TYR HA . 51400 1 12 . 1 . 1 2 2 TYR HB2 H 1 2.904 0.004 . 2 . . 3 . . 2 TYR HB2 . 51400 1 13 . 1 . 1 2 2 TYR HB3 H 1 2.827 0.003 . 2 . . 4 . . 2 TYR HB3 . 51400 1 14 . 1 . 1 2 2 TYR C C 13 174.733 . . 1 . . 186 . . 2 TYR C . 51400 1 15 . 1 . 1 2 2 TYR CA C 13 58.177 . . 1 . . 87 . . 2 TYR CA . 51400 1 16 . 1 . 1 2 2 TYR CB C 13 38.969 0.005 . 1 . . 135 . . 2 TYR CB . 51400 1 17 . 1 . 1 2 2 TYR N N 15 125.237 . . 1 . . 144 . . 2 TYR N . 51400 1 18 . 1 . 1 3 3 HIS H H 1 8.258 0.001 . 1 . . 34 . . 3 HIS H . 51400 1 19 . 1 . 1 3 3 HIS HA H 1 4.513 0.001 . 1 . . 35 . . 3 HIS HA . 51400 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.043 0.004 . 2 . . 36 . . 3 HIS HB2 . 51400 1 21 . 1 . 1 3 3 HIS HB3 H 1 2.950 0.004 . 2 . . 37 . . 3 HIS HB3 . 51400 1 22 . 1 . 1 3 3 HIS C C 13 173.206 0.013 . 1 . . 169 . . 3 HIS C . 51400 1 23 . 1 . 1 3 3 HIS CA C 13 54.901 . . 1 . . 88 . . 3 HIS CA . 51400 1 24 . 1 . 1 3 3 HIS CB C 13 29.567 0.001 . 1 . . 97 . . 3 HIS CB . 51400 1 25 . 1 . 1 3 3 HIS N N 15 122.896 . . 1 . . 159 . . 3 HIS N . 51400 1 26 . 1 . 1 4 4 VAL H H 1 8.113 0.003 . 1 . . 66 . . 4 VAL H . 51400 1 27 . 1 . 1 4 4 VAL HA H 1 3.886 0.004 . 1 . . 67 . . 4 VAL HA . 51400 1 28 . 1 . 1 4 4 VAL HB H 1 1.896 0.004 . 1 . . 105 . . 4 VAL HB . 51400 1 29 . 1 . 1 4 4 VAL HG11 H 1 0.829 0.011 . 1 . . 70 . . 4 VAL HG11 . 51400 1 30 . 1 . 1 4 4 VAL HG12 H 1 0.829 0.011 . 1 . . 70 . . 4 VAL HG12 . 51400 1 31 . 1 . 1 4 4 VAL HG13 H 1 0.829 0.011 . 1 . . 70 . . 4 VAL HG13 . 51400 1 32 . 1 . 1 4 4 VAL C C 13 175.462 0.005 . 1 . . 168 . . 4 VAL C . 51400 1 33 . 1 . 1 4 4 VAL CA C 13 62.244 . . 1 . . 93 . . 4 VAL CA . 51400 1 34 . 1 . 1 4 4 VAL CB C 13 32.846 0.042 . 1 . . 131 . . 4 VAL CB . 51400 1 35 . 1 . 1 4 4 VAL CG1 C 13 20.601 0.068 . 1 . . 126 . . 4 VAL CG1 . 51400 1 36 . 1 . 1 4 4 VAL N N 15 122.655 . . 1 . . 152 . . 4 VAL N . 51400 1 37 . 1 . 1 5 5 ASP H H 1 8.488 0.003 . 1 . . 6 . . 5 ASP H . 51400 1 38 . 1 . 1 5 5 ASP HA H 1 4.572 0.004 . 1 . . 7 . . 5 ASP HA . 51400 1 39 . 1 . 1 5 5 ASP HB2 H 1 2.803 0.005 . 2 . . 9 . . 5 ASP HB2 . 51400 1 40 . 1 . 1 5 5 ASP HB3 H 1 2.666 0.008 . 2 . . 11 . . 5 ASP HB3 . 51400 1 41 . 1 . 1 5 5 ASP C C 13 175.160 0.013 . 1 . . 170 . . 5 ASP C . 51400 1 42 . 1 . 1 5 5 ASP CA C 13 53.125 0.059 . 1 . . 141 . . 5 ASP CA . 51400 1 43 . 1 . 1 5 5 ASP CB C 13 39.113 0.002 . 1 . . 137 . . 5 ASP CB . 51400 1 44 . 1 . 1 5 5 ASP N N 15 123.883 . . 1 . . 146 . . 5 ASP N . 51400 1 45 . 1 . 1 6 6 ALA H H 1 8.312 0.002 . 1 . . 24 . . 6 ALA H . 51400 1 46 . 1 . 1 6 6 ALA HA H 1 4.150 0.007 . 1 . . 23 . . 6 ALA HA . 51400 1 47 . 1 . 1 6 6 ALA HB1 H 1 1.278 0.004 . 1 . . 25 . . 6 ALA HB1 . 51400 1 48 . 1 . 1 6 6 ALA HB2 H 1 1.278 0.004 . 1 . . 25 . . 6 ALA HB2 . 51400 1 49 . 1 . 1 6 6 ALA HB3 H 1 1.278 0.004 . 1 . . 25 . . 6 ALA HB3 . 51400 1 50 . 1 . 1 6 6 ALA C C 13 177.445 0.015 . 1 . . 166 . . 6 ALA C . 51400 1 51 . 1 . 1 6 6 ALA CA C 13 52.957 0.042 . 1 . . 79 . . 6 ALA CA . 51400 1 52 . 1 . 1 6 6 ALA CB C 13 19.136 0.052 . 1 . . 99 . . 6 ALA CB . 51400 1 53 . 1 . 1 6 6 ALA N N 15 125.399 . . 1 . . 145 . . 6 ALA N . 51400 1 54 . 1 . 1 7 7 ASN H H 1 8.246 0.002 . 1 . . 48 . . 7 ASN H . 51400 1 55 . 1 . 1 7 7 ASN HA H 1 4.560 0.003 . 1 . . 49 . . 7 ASN HA . 51400 1 56 . 1 . 1 7 7 ASN HB2 H 1 2.754 0.004 . 2 . . 41 . . 7 ASN HB2 . 51400 1 57 . 1 . 1 7 7 ASN HB3 H 1 2.646 0.007 . 2 . . 42 . . 7 ASN HB3 . 51400 1 58 . 1 . 1 7 7 ASN HD21 H 1 7.534 0.002 . 1 . . 100 . . 7 ASN HD21 . 51400 1 59 . 1 . 1 7 7 ASN HD22 H 1 6.848 0.001 . 1 . . 101 . . 7 ASN HD22 . 51400 1 60 . 1 . 1 7 7 ASN C C 13 174.964 0.016 . 1 . . 177 . . 7 ASN C . 51400 1 61 . 1 . 1 7 7 ASN CA C 13 53.192 0.018 . 1 . . 184 . . 7 ASN CA . 51400 1 62 . 1 . 1 7 7 ASN CB C 13 38.643 0.018 . 1 . . 136 . . 7 ASN CB . 51400 1 63 . 1 . 1 7 7 ASN N N 15 116.719 . . 1 . . 156 . . 7 ASN N . 51400 1 64 . 1 . 1 7 7 ASN ND2 N 15 112.865 0.0 . 1 . . 165 . . 7 ASN ND2 . 51400 1 65 . 1 . 1 8 8 ASP H H 1 8.077 0.001 . 1 . . 71 . . 8 ASP H . 51400 1 66 . 1 . 1 8 8 ASP HA H 1 4.539 0.001 . 1 . . 72 . . 8 ASP HA . 51400 1 67 . 1 . 1 8 8 ASP HB2 H 1 2.737 0.004 . 2 . . 73 . . 8 ASP HB2 . 51400 1 68 . 1 . 1 8 8 ASP HB3 H 1 2.715 0.003 . 2 . . 74 . . 8 ASP HB3 . 51400 1 69 . 1 . 1 8 8 ASP C C 13 175.399 0.029 . 1 . . 173 . . 8 ASP C . 51400 1 70 . 1 . 1 8 8 ASP CA C 13 53.401 0.001 . 1 . . 89 . . 8 ASP CA . 51400 1 71 . 1 . 1 8 8 ASP CB C 13 38.646 . . 1 . . 140 . . 8 ASP CB . 51400 1 72 . 1 . 1 8 8 ASP N N 15 119.183 . . 1 . . 150 . . 8 ASP N . 51400 1 73 . 1 . 1 9 9 HIS H H 1 8.439 0.006 . 1 . . 12 . . 9 HIS H . 51400 1 74 . 1 . 1 9 9 HIS HA H 1 4.602 0.001 . 1 . . 13 . . 9 HIS HA . 51400 1 75 . 1 . 1 9 9 HIS HB2 H 1 3.232 0.006 . 2 . . 15 . . 9 HIS HB2 . 51400 1 76 . 1 . 1 9 9 HIS HB3 H 1 3.109 0.005 . 2 . . 16 . . 9 HIS HB3 . 51400 1 77 . 1 . 1 9 9 HIS C C 13 174.311 0.04 . 1 . . 175 . . 9 HIS C . 51400 1 78 . 1 . 1 9 9 HIS CA C 13 55.553 0.096 . 1 . . 90 . . 9 HIS CA . 51400 1 79 . 1 . 1 9 9 HIS CB C 13 28.461 0.007 . 1 . . 96 . . 9 HIS CB . 51400 1 80 . 1 . 1 9 9 HIS N N 15 118.728 . . 1 . . 147 . . 9 HIS N . 51400 1 81 . 1 . 1 10 10 ASP H H 1 8.282 0.002 . 1 . . 26 . . 10 ASP H . 51400 1 82 . 1 . 1 10 10 ASP HA H 1 4.579 0.004 . 1 . . 27 . . 10 ASP HA . 51400 1 83 . 1 . 1 10 10 ASP HB2 H 1 2.793 0.004 . 2 . . 29 . . 10 ASP HB2 . 51400 1 84 . 1 . 1 10 10 ASP HB3 H 1 2.709 0.008 . 2 . . 30 . . 10 ASP HB3 . 51400 1 85 . 1 . 1 10 10 ASP C C 13 175.525 0.01 . 1 . . 174 . . 10 ASP C . 51400 1 86 . 1 . 1 10 10 ASP CA C 13 53.671 0.016 . 1 . . 185 . . 10 ASP CA . 51400 1 87 . 1 . 1 10 10 ASP CB C 13 38.896 0.012 . 1 . . 138 . . 10 ASP CB . 51400 1 88 . 1 . 1 10 10 ASP N N 15 119.686 . . 1 . . 149 . . 10 ASP N . 51400 1 89 . 1 . 1 11 11 GLN H H 1 8.357 0.001 . 1 . . 17 . . 11 GLN H . 51400 1 90 . 1 . 1 11 11 GLN HA H 1 4.255 0.008 . 1 . . 18 . . 11 GLN HA . 51400 1 91 . 1 . 1 11 11 GLN HB2 H 1 2.062 0.004 . 2 . . 20 . . 11 GLN HB2 . 51400 1 92 . 1 . 1 11 11 GLN HB3 H 1 1.903 0.007 . 2 . . 22 . . 11 GLN HB3 . 51400 1 93 . 1 . 1 11 11 GLN HG2 H 1 2.291 0.006 . 1 . . 19 . . 11 GLN HG2 . 51400 1 94 . 1 . 1 11 11 GLN C C 13 176.110 0.009 . 1 . . 181 . . 11 GLN C . 51400 1 95 . 1 . 1 11 11 GLN CA C 13 56.515 . . 1 . . 81 . . 11 GLN CA . 51400 1 96 . 1 . 1 11 11 GLN CB C 13 29.262 0.003 . 1 . . 130 . . 11 GLN CB . 51400 1 97 . 1 . 1 11 11 GLN CG C 13 33.803 . . 1 . . 98 . . 11 GLN CG . 51400 1 98 . 1 . 1 11 11 GLN N N 15 121.044 . . 1 . . 148 . . 11 GLN N . 51400 1 99 . 1 . 1 12 12 SER H H 1 8.262 0.003 . 1 . . 31 . . 12 SER H . 51400 1 100 . 1 . 1 12 12 SER HA H 1 4.315 0.002 . 1 . . 32 . . 12 SER HA . 51400 1 101 . 1 . 1 12 12 SER HB2 H 1 3.795 0.004 . 1 . . 33 . . 12 SER HB2 . 51400 1 102 . 1 . 1 12 12 SER C C 13 174.631 0.0 . 1 . . 178 . . 12 SER C . 51400 1 103 . 1 . 1 12 12 SER CA C 13 58.736 . . 1 . . 84 . . 12 SER CA . 51400 1 104 . 1 . 1 12 12 SER CB C 13 63.679 0.058 . 1 . . 95 . . 12 SER CB . 51400 1 105 . 1 . 1 12 12 SER N N 15 116.666 . . 1 . . 155 . . 12 SER N . 51400 1 106 . 1 . 1 13 13 ARG H H 1 8.198 0.002 . 1 . . 62 . . 13 ARG H . 51400 1 107 . 1 . 1 13 13 ARG HA H 1 4.262 0.002 . 1 . . 63 . . 13 ARG HA . 51400 1 108 . 1 . 1 13 13 ARG HB2 H 1 1.666 0.005 . 2 . . 114 . . 13 ARG HB2 . 51400 1 109 . 1 . 1 13 13 ARG HB3 H 1 1.782 0.004 . 2 . . 115 . . 13 ARG HB3 . 51400 1 110 . 1 . 1 13 13 ARG HG2 H 1 1.552 0.006 . 2 . . 64 . . 13 ARG HG2 . 51400 1 111 . 1 . 1 13 13 ARG HG3 H 1 1.521 0.001 . 2 . . 65 . . 13 ARG HG3 . 51400 1 112 . 1 . 1 13 13 ARG HD2 H 1 3.089 0.003 . 1 . . 113 . . 13 ARG HD2 . 51400 1 113 . 1 . 1 13 13 ARG HE H 1 7.071 0.002 . 1 . . 162 . . 13 ARG HE . 51400 1 114 . 1 . 1 13 13 ARG C C 13 174.738 . . 1 . . 182 . . 13 ARG C . 51400 1 115 . 1 . 1 13 13 ARG CA C 13 56.178 . . 1 . . 82 . . 13 ARG CA . 51400 1 116 . 1 . 1 13 13 ARG CB C 13 30.680 0.04 . 1 . . 128 . . 13 ARG CB . 51400 1 117 . 1 . 1 13 13 ARG CG C 13 27.066 0.052 . 1 . . 123 . . 13 ARG CG . 51400 1 118 . 1 . 1 13 13 ARG CD C 13 43.367 . . 1 . . 120 . . 13 ARG CD . 51400 1 119 . 1 . 1 13 13 ARG N N 15 122.797 . . 1 . . 153 . . 13 ARG N . 51400 1 120 . 1 . 1 14 14 LYS H H 1 8.251 0.003 . 1 . . 116 . . 14 LYS H . 51400 1 121 . 1 . 1 14 14 LYS HA H 1 4.233 0.002 . 1 . . 112 . . 14 LYS HA . 51400 1 122 . 1 . 1 14 14 LYS HB2 H 1 1.668 0.004 . 2 . . 110 . . 14 LYS HB2 . 51400 1 123 . 1 . 1 14 14 LYS HB3 H 1 1.760 0.005 . 2 . . 111 . . 14 LYS HB3 . 51400 1 124 . 1 . 1 14 14 LYS HG2 H 1 1.340 0.011 . 2 . . 107 . . 14 LYS HG2 . 51400 1 125 . 1 . 1 14 14 LYS HG3 H 1 1.368 0.003 . 2 . . 108 . . 14 LYS HG3 . 51400 1 126 . 1 . 1 14 14 LYS HD2 H 1 1.584 0.004 . 1 . . 109 . . 14 LYS HD2 . 51400 1 127 . 1 . 1 14 14 LYS HE2 H 1 2.897 0.004 . 1 . . 106 . . 14 LYS HE2 . 51400 1 128 . 1 . 1 14 14 LYS HZ1 H 1 7.422 0.002 . 1 . . 164 . . 14 LYS HZ1 . 51400 1 129 . 1 . 1 14 14 LYS HZ2 H 1 7.422 0.002 . 1 . . 164 . . 14 LYS HZ2 . 51400 1 130 . 1 . 1 14 14 LYS HZ3 H 1 7.422 0.002 . 1 . . 164 . . 14 LYS HZ3 . 51400 1 131 . 1 . 1 14 14 LYS C C 13 176.612 0.009 . 1 . . 171 . . 14 LYS C . 51400 1 132 . 1 . 1 14 14 LYS CA C 13 56.503 . . 1 . . 117 . . 14 LYS CA . 51400 1 133 . 1 . 1 14 14 LYS CB C 13 33.007 0.001 . 1 . . 127 . . 14 LYS CB . 51400 1 134 . 1 . 1 14 14 LYS CG C 13 24.730 0.03 . 1 . . 122 . . 14 LYS CG . 51400 1 135 . 1 . 1 14 14 LYS CD C 13 29.087 . . 1 . . 124 . . 14 LYS CD . 51400 1 136 . 1 . 1 14 14 LYS CE C 13 42.160 0.047 . 1 . . 121 . . 14 LYS CE . 51400 1 137 . 1 . 1 14 14 LYS N N 15 122.621 . . 1 . . 160 . . 14 LYS N . 51400 1 138 . 1 . 1 15 15 SER H H 1 8.222 0.002 . 1 . . 50 . . 15 SER H . 51400 1 139 . 1 . 1 15 15 SER HA H 1 4.322 0.003 . 1 . . 51 . . 15 SER HA . 51400 1 140 . 1 . 1 15 15 SER HB2 H 1 3.794 0.001 . 2 . . 52 . . 15 SER HB2 . 51400 1 141 . 1 . 1 15 15 SER HB3 H 1 3.762 0.001 . 2 . . 53 . . 15 SER HB3 . 51400 1 142 . 1 . 1 15 15 SER C C 13 174.261 0.013 . 1 . . 172 . . 15 SER C . 51400 1 143 . 1 . 1 15 15 SER CA C 13 58.464 . . 1 . . 85 . . 15 SER CA . 51400 1 144 . 1 . 1 15 15 SER CB C 13 63.758 0.026 . 1 . . 188 . . 15 SER CB . 51400 1 145 . 1 . 1 15 15 SER N N 15 116.773 . . 1 . . 157 . . 15 SER N . 51400 1 146 . 1 . 1 16 16 GLN H H 1 8.247 0.002 . 1 . . 38 . . 16 GLN H . 51400 1 147 . 1 . 1 16 16 GLN HA H 1 4.216 0.013 . 1 . . 39 . . 16 GLN HA . 51400 1 148 . 1 . 1 16 16 GLN HB2 H 1 1.947 0.001 . 2 . . 45 . . 16 GLN HB2 . 51400 1 149 . 1 . 1 16 16 GLN HB3 H 1 1.850 0.004 . 2 . . 47 . . 16 GLN HB3 . 51400 1 150 . 1 . 1 16 16 GLN HG2 H 1 2.187 0.003 . 1 . . 43 . . 16 GLN HG2 . 51400 1 151 . 1 . 1 16 16 GLN C C 13 175.234 0.005 . 1 . . 179 . . 16 GLN C . 51400 1 152 . 1 . 1 16 16 GLN CA C 13 55.837 0.024 . 1 . . 83 . . 16 GLN CA . 51400 1 153 . 1 . 1 16 16 GLN CB C 13 29.510 0.01 . 1 . . 132 . . 16 GLN CB . 51400 1 154 . 1 . 1 16 16 GLN CG C 13 33.676 . . 1 . . 142 . . 16 GLN CG . 51400 1 155 . 1 . 1 16 16 GLN N N 15 121.848 . . 1 . . 161 . . 16 GLN N . 51400 1 156 . 1 . 1 17 17 GLN H H 1 8.198 0.003 . 1 . . 54 . . 17 GLN H . 51400 1 157 . 1 . 1 17 17 GLN HA H 1 4.171 0.003 . 1 . . 55 . . 17 GLN HA . 51400 1 158 . 1 . 1 17 17 GLN HB2 H 1 1.889 0.004 . 2 . . 58 . . 17 GLN HB2 . 51400 1 159 . 1 . 1 17 17 GLN HB3 H 1 1.798 0.005 . 2 . . 119 . . 17 GLN HB3 . 51400 1 160 . 1 . 1 17 17 GLN HG2 H 1 2.146 0.021 . 1 . . 57 . . 17 GLN HG2 . 51400 1 161 . 1 . 1 17 17 GLN C C 13 174.922 0.024 . 1 . . 176 . . 17 GLN C . 51400 1 162 . 1 . 1 17 17 GLN CA C 13 55.845 . . 1 . . 118 . . 17 GLN CA . 51400 1 163 . 1 . 1 17 17 GLN CB C 13 29.708 0.003 . 1 . . 129 . . 17 GLN CB . 51400 1 164 . 1 . 1 17 17 GLN CG C 13 33.770 0.008 . 1 . . 133 . . 17 GLN CG . 51400 1 165 . 1 . 1 17 17 GLN N N 15 121.414 . . 1 . . 154 . . 17 GLN N . 51400 1 166 . 1 . 1 18 18 TYR H H 1 7.990 0.004 . 1 . . 75 . . 18 TYR H . 51400 1 167 . 1 . 1 18 18 TYR HA H 1 4.464 0.003 . 1 . . 76 . . 18 TYR HA . 51400 1 168 . 1 . 1 18 18 TYR HB2 H 1 3.055 0.006 . 2 . . 77 . . 18 TYR HB2 . 51400 1 169 . 1 . 1 18 18 TYR HB3 H 1 2.828 0.003 . 2 . . 78 . . 18 TYR HB3 . 51400 1 170 . 1 . 1 18 18 TYR C C 13 178.414 0.034 . 1 . . 187 . . 18 TYR C . 51400 1 171 . 1 . 1 18 18 TYR CA C 13 57.661 0.002 . 1 . . 86 . . 18 TYR CA . 51400 1 172 . 1 . 1 18 18 TYR CB C 13 38.851 0.001 . 1 . . 134 . . 18 TYR CB . 51400 1 173 . 1 . 1 18 18 TYR N N 15 123.258 . . 1 . . 151 . . 18 TYR N . 51400 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 51400 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'peak list 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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 8417.50841751 Hz . . . . . . 51400 1 2 . . H 1 1H . folded 8417.50841751 Hz . . . . . . 51400 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 51400 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 51400 1 2 1.0 . . . 51400 1 3 1.0 . . . 51400 1 4 1.0 . . . 51400 1 5 1.0 . . . 51400 1 6 1.0 . . . 51400 1 7 1.0 . . . 51400 1 8 1.0 . . . 51400 1 9 1.0 . . . 51400 1 10 1.0 . . . 51400 1 11 1.0 . . . 51400 1 12 1.0 . . . 51400 1 13 1.0 . . . 51400 1 14 1.0 . . . 51400 1 15 1.0 . . . 51400 1 16 1.0 . . . 51400 1 17 1.0 . . . 51400 1 18 1.0 . . . 51400 1 19 1.0 . . . 51400 1 20 1.0 . . . 51400 1 21 1.0 . . . 51400 1 22 1.0 . . . 51400 1 23 1.0 . . . 51400 1 24 1.0 . . . 51400 1 25 1.0 . . . 51400 1 26 1.0 . . . 51400 1 27 1.0 . . . 51400 1 28 1.0 . . . 51400 1 29 1.0 . . . 51400 1 30 1.0 . . . 51400 1 31 1.0 . . . 51400 1 32 1.0 . . . 51400 1 33 1.0 . . . 51400 1 34 1.0 . . . 51400 1 35 1.0 . . . 51400 1 36 1.0 . . . 51400 1 37 1.0 . . . 51400 1 38 1.0 . . . 51400 1 39 1.0 . . . 51400 1 40 1.0 . . . 51400 1 41 1.0 . . . 51400 1 42 1.0 . . . 51400 1 43 1.0 . . . 51400 1 44 1.0 . . . 51400 1 45 1.0 . . . 51400 1 46 1.0 . . . 51400 1 47 1.0 . . . 51400 1 48 1.0 . . . 51400 1 49 1.0 . . . 51400 1 50 1.0 . . . 51400 1 51 1.0 . . . 51400 1 52 1.0 . . . 51400 1 53 1.0 . . . 51400 1 54 1.0 . . . 51400 1 55 1.0 . . . 51400 1 56 1.0 . . . 51400 1 57 1.0 . . . 51400 1 58 1.0 . . . 51400 1 59 1.0 . . . 51400 1 60 1.0 . . . 51400 1 61 1.0 . . . 51400 1 62 1.0 . . . 51400 1 63 1.0 . . . 51400 1 64 1.0 . . . 51400 1 65 1.0 . . . 51400 1 66 1.0 . . . 51400 1 67 1.0 . . . 51400 1 68 1.0 . . . 51400 1 69 1.0 . . . 51400 1 70 1.0 . . . 51400 1 71 1.0 . . . 51400 1 72 1.0 . . . 51400 1 73 1.0 . . . 51400 1 74 1.0 . . . 51400 1 75 1.0 . . . 51400 1 76 1.0 . . . 51400 1 77 1.0 . . . 51400 1 78 1.0 . . . 51400 1 79 1.0 . . . 51400 1 80 1.0 . . . 51400 1 81 1.0 . . . 51400 1 82 1.0 . . . 51400 1 83 1.0 . . . 51400 1 84 1.0 . . . 51400 1 85 1.0 . . . 51400 1 86 1.0 . . . 51400 1 87 1.0 . . . 51400 1 88 1.0 . . . 51400 1 89 1.0 . . . 51400 1 90 1.0 . . . 51400 1 91 1.0 . . . 51400 1 92 1.0 . . . 51400 1 93 1.0 . . . 51400 1 94 1.0 . . . 51400 1 95 1.0 . . . 51400 1 96 1.0 . . . 51400 1 97 1.0 . . . 51400 1 98 1.0 . . . 51400 1 99 1.0 . . . 51400 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1425000.0 . height 51400 1 1 10462932.0 . volume 51400 1 2 1481812.0 . height 51400 1 2 10846624.0 . volume 51400 1 3 1984216.0 . height 51400 1 3 13926008.0 . volume 51400 1 4 2584848.0 . height 51400 1 4 19482636.0 . volume 51400 1 5 1522652.0 . height 51400 1 5 10084540.0 . volume 51400 1 6 1838396.0 . height 51400 1 6 12123776.0 . volume 51400 1 7 2269916.0 . height 51400 1 7 15349552.0 . volume 51400 1 8 1324272.0 . height 51400 1 8 9175236.0 . volume 51400 1 9 1862948.0 . height 51400 1 9 13922420.0 . volume 51400 1 10 1576580.0 . height 51400 1 10 11820620.0 . volume 51400 1 11 2033644.0 . height 51400 1 11 14223148.0 . volume 51400 1 12 2702056.0 . height 51400 1 12 18620760.0 . volume 51400 1 13 5927208.0 . height 51400 1 13 41182108.0 . volume 51400 1 14 1156476.0 . height 51400 1 14 7991028.0 . volume 51400 1 15 386876.0 . height 51400 1 15 2698848.0 . volume 51400 1 16 392732.0 . height 51400 1 16 2759444.0 . volume 51400 1 17 583996.0 . height 51400 1 17 4237596.0 . volume 51400 1 18 2534520.0 . height 51400 1 18 17394672.0 . volume 51400 1 19 6190124.0 . height 51400 1 19 36186216.0 . volume 51400 1 20 3549196.0 . height 51400 1 20 25141340.0 . volume 51400 1 21 1349796.0 . height 51400 1 21 9451272.0 . volume 51400 1 22 1966676.0 . height 51400 1 22 12950256.0 . volume 51400 1 23 2353840.0 . height 51400 1 23 15839132.0 . volume 51400 1 24 3994256.0 . height 51400 1 24 27448152.0 . volume 51400 1 25 2578588.0 . height 51400 1 25 19005516.0 . volume 51400 1 26 3471196.0 . height 51400 1 26 24477288.0 . volume 51400 1 27 2439832.0 . height 51400 1 27 16966612.0 . volume 51400 1 28 2793320.0 . height 51400 1 28 19470580.0 . volume 51400 1 29 8146408.0 . height 51400 1 29 60352856.0 . volume 51400 1 30 1666828.0 . height 51400 1 30 11633752.0 . volume 51400 1 31 2172840.0 . height 51400 1 31 14825396.0 . volume 51400 1 32 2321392.0 . height 51400 1 32 15659760.0 . volume 51400 1 33 1071764.0 . height 51400 1 33 7990408.0 . volume 51400 1 34 371052.0 . height 51400 1 34 2849924.0 . volume 51400 1 35 415408.0 . height 51400 1 35 3108124.0 . volume 51400 1 36 513624.0 . height 51400 1 36 3866372.0 . volume 51400 1 37 459504.0 . height 51400 1 37 3580180.0 . volume 51400 1 38 3901776.0 . height 51400 1 38 27037272.0 . volume 51400 1 39 4159100.0 . height 51400 1 39 29538240.0 . volume 51400 1 40 1895420.0 . height 51400 1 40 13883640.0 . volume 51400 1 41 1869736.0 . height 51400 1 41 13460116.0 . volume 51400 1 42 7374936.0 . height 51400 1 42 51084100.0 . volume 51400 1 43 660348.0 . height 51400 1 43 4792700.0 . volume 51400 1 44 700580.0 . height 51400 1 44 5046816.0 . volume 51400 1 45 468032.0 . height 51400 1 45 3617184.0 . volume 51400 1 46 752188.0 . height 51400 1 46 5846456.0 . volume 51400 1 47 745680.0 . height 51400 1 47 5961656.0 . volume 51400 1 48 6323608.0 . height 51400 1 48 44537224.0 . volume 51400 1 49 341340.0 . height 51400 1 49 2775264.0 . volume 51400 1 50 375824.0 . height 51400 1 50 2997248.0 . volume 51400 1 51 11452568.0 . height 51400 1 51 77208560.0 . volume 51400 1 52 594508.0 . height 51400 1 52 3289948.0 . volume 51400 1 53 5245036.0 . height 51400 1 53 35609660.0 . volume 51400 1 54 2075400.0 . height 51400 1 54 15254828.0 . volume 51400 1 55 2221436.0 . height 51400 1 55 15587252.0 . volume 51400 1 56 4094452.0 . height 51400 1 56 27326300.0 . volume 51400 1 57 2410972.0 . height 51400 1 57 17040740.0 . volume 51400 1 58 2595580.0 . height 51400 1 58 17781380.0 . volume 51400 1 59 4926088.0 . height 51400 1 59 36616624.0 . volume 51400 1 60 4724888.0 . height 51400 1 60 37183344.0 . volume 51400 1 61 1722204.0 . height 51400 1 61 11822772.0 . volume 51400 1 62 2023984.0 . height 51400 1 62 14708172.0 . volume 51400 1 63 815216.0 . height 51400 1 63 5364364.0 . volume 51400 1 64 1073720.0 . height 51400 1 64 9144708.0 . volume 51400 1 65 1103756.0 . height 51400 1 65 9307256.0 . volume 51400 1 66 4068656.0 . height 51400 1 66 33031712.0 . volume 51400 1 67 759656.0 . height 51400 1 67 6149528.0 . volume 51400 1 68 635456.0 . height 51400 1 68 5150540.0 . volume 51400 1 69 893396.0 . height 51400 1 69 7158684.0 . volume 51400 1 70 794280.0 . height 51400 1 70 6573456.0 . volume 51400 1 71 622304.0 . height 51400 1 71 5365552.0 . volume 51400 1 72 715484.0 . height 51400 1 72 5978936.0 . volume 51400 1 73 572996.0 . height 51400 1 73 4816928.0 . volume 51400 1 74 579700.0 . height 51400 1 74 4932480.0 . volume 51400 1 75 2500932.0 . height 51400 1 75 20302232.0 . volume 51400 1 76 2406672.0 . height 51400 1 76 19575556.0 . volume 51400 1 77 816396.0 . height 51400 1 77 6548256.0 . volume 51400 1 78 1298916.0 . height 51400 1 78 11577948.0 . volume 51400 1 79 1506676.0 . height 51400 1 79 13052832.0 . volume 51400 1 80 633448.0 . height 51400 1 80 5347652.0 . volume 51400 1 81 482548.0 . height 51400 1 81 4317012.0 . volume 51400 1 82 608480.0 . height 51400 1 82 5191228.0 . volume 51400 1 83 22149124.0 . height 51400 1 83 138441156.0 . volume 51400 1 84 5134676.0 . height 51400 1 84 34871360.0 . volume 51400 1 85 283592.0 . height 51400 1 85 2280104.0 . volume 51400 1 86 241828.0 . height 51400 1 86 1976356.0 . volume 51400 1 87 265740.0 . height 51400 1 87 2054392.0 . volume 51400 1 88 372764.0 . height 51400 1 88 2987196.0 . volume 51400 1 89 390520.0 . height 51400 1 89 3152328.0 . volume 51400 1 90 7052132.0 . height 51400 1 90 54390964.0 . volume 51400 1 91 313324.0 . height 51400 1 91 2628780.0 . volume 51400 1 92 508812.0 . height 51400 1 92 4047428.0 . volume 51400 1 93 542348.0 . height 51400 1 93 4243360.0 . volume 51400 1 94 694908.0 . height 51400 1 94 5481464.0 . volume 51400 1 95 5017188.0 . height 51400 1 95 35798688.0 . volume 51400 1 96 1224296.0 . height 51400 1 96 10472956.0 . volume 51400 1 97 552576.0 . height 51400 1 97 4639864.0 . volume 51400 1 98 165404.0 . height 51400 1 98 1418480.0 . volume 51400 1 99 172748.0 . height 51400 1 99 1451784.0 . volume 51400 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.680 . 14.05764007410 . . . . . . . . . . . 51400 1 1 2 4.478 . 29.44660106490 . . . . . . . . . . . 51400 1 2 1 8.681 . 14.05738921280 . . . . . . . . . . . 51400 1 2 2 2.903 . 26.95002941170 . . . . . . . . . . . 51400 1 3 1 8.681 . 13.66115379010 . . . . . . . . . . . 51400 1 3 2 2.832 . 22.18868194610 . . . . . . . . . . . 51400 1 4 1 8.485 . 18.40519182610 . . . . . . . . . . . 51400 1 4 2 4.572 . 21.58360449150 . . . . . . . . . . . 51400 1 5 1 8.489 . 11.82321847890 . . . . . . . . . . . 51400 1 5 2 2.828 . 33.94153383040 . . . . . . . . . . . 51400 1 6 1 8.489 . 12.18433331960 . . . . . . . . . . . 51400 1 6 2 2.800 . 32.26427518160 . . . . . . . . . . . 51400 1 7 1 8.489 . 11.61400015510 . . . . . . . . . . . 51400 1 7 2 2.688 . 29.31464802140 . . . . . . . . . . . 51400 1 8 1 8.489 . 11.65188021130 . . . . . . . . . . . 51400 1 8 2 2.664 . 35.07191484620 . . . . . . . . . . . 51400 1 9 1 8.438 . 17.20532223030 . . . . . . . . . . . 51400 1 9 2 4.600 . 21.65434737800 . . . . . . . . . . . 51400 1 10 1 8.441 . 12.86379114950 . . . . . . . . . . . 51400 1 10 2 3.251 . 31.29344195230 . . . . . . . . . . . 51400 1 11 1 8.442 . 12.83782700500 . . . . . . . . . . . 51400 1 11 2 3.232 . 28.90474065790 . . . . . . . . . . . 51400 1 12 1 8.441 . 12.34902376280 . . . . . . . . . . . 51400 1 12 2 3.118 . 27.24253368700 . . . . . . . . . . . 51400 1 13 1 8.356 . 14.28542213410 . . . . . . . . . . . 51400 1 13 2 4.251 . 15.45205260770 . . . . . . . . . . . 51400 1 14 1 8.357 . 12.35755304700 . . . . . . . . . . . 51400 1 14 2 2.292 . 21.74014194240 . . . . . . . . . . . 51400 1 15 1 8.356 . 12.62446946970 . . . . . . . . . . . 51400 1 15 2 2.080 . 35.62330798270 . . . . . . . . . . . 51400 1 16 1 8.356 . 12.71540669080 . . . . . . . . . . . 51400 1 16 2 2.059 . 35.40756726510 . . . . . . . . . . . 51400 1 17 1 8.356 . 13.15980748300 . . . . . . . . . . . 51400 1 17 2 1.916 . 41.66404807610 . . . . . . . . . . . 51400 1 18 1 8.310 . 13.09019347230 . . . . . . . . . . . 51400 1 18 2 4.156 . 17.40726557640 . . . . . . . . . . . 51400 1 19 1 8.311 . 9.84304481082 . . . . . . . . . . . 51400 1 19 2 1.283 . 15.56192985690 . . . . . . . . . . . 51400 1 20 1 8.281 . 14.74362029770 . . . . . . . . . . . 51400 1 20 2 4.576 . 15.66829504790 . . . . . . . . . . . 51400 1 21 1 8.283 . 11.49734965080 . . . . . . . . . . . 51400 1 21 2 2.818 . 34.59578009970 . . . . . . . . . . . 51400 1 22 1 8.283 . 11.20622511260 . . . . . . . . . . . 51400 1 22 2 2.792 . 30.65274219320 . . . . . . . . . . . 51400 1 23 1 8.283 . 11.56683823070 . . . . . . . . . . . 51400 1 23 2 2.716 . 25.07007483280 . . . . . . . . . . . 51400 1 24 1 8.264 . 13.41869634410 . . . . . . . . . . . 51400 1 24 2 4.317 . 17.89092616200 . . . . . . . . . . . 51400 1 25 1 8.265 . 15.70115787810 . . . . . . . . . . . 51400 1 25 2 3.799 . 19.05492259200 . . . . . . . . . . . 51400 1 26 1 8.257 . 15.75810339310 . . . . . . . . . . . 51400 1 26 2 4.513 . 17.87436931620 . . . . . . . . . . . 51400 1 27 1 8.259 . 14.24829466170 . . . . . . . . . . . 51400 1 27 2 3.041 . 28.23995821400 . . . . . . . . . . . 51400 1 28 1 8.259 . 14.12211142810 . . . . . . . . . . . 51400 1 28 2 2.954 . 25.30889479000 . . . . . . . . . . . 51400 1 29 1 8.247 . 15.29890178430 . . . . . . . . . . . 51400 1 29 2 4.222 . 22.64474778870 . . . . . . . . . . . 51400 1 30 1 8.247 . 12.34137249310 . . . . . . . . . . . 51400 1 30 2 2.774 . 33.78048087610 . . . . . . . . . . . 51400 1 31 1 8.247 . 12.38339176080 . . . . . . . . . . . 51400 1 31 2 2.751 . 30.83988472270 . . . . . . . . . . . 51400 1 32 1 8.246 . 12.06492334100 . . . . . . . . . . . 51400 1 32 2 2.655 . 29.00909895850 . . . . . . . . . . . 51400 1 33 1 8.248 . 15.45004571730 . . . . . . . . . . . 51400 1 33 2 2.189 . 22.61815649090 . . . . . . . . . . . 51400 1 34 1 8.247 . 15.64684640680 . . . . . . . . . . . 51400 1 34 2 1.963 . 37.62668632100 . . . . . . . . . . . 51400 1 35 1 8.247 . 15.45267976090 . . . . . . . . . . . 51400 1 35 2 1.947 . 35.84858142970 . . . . . . . . . . . 51400 1 36 1 8.247 . 14.90843617150 . . . . . . . . . . . 51400 1 36 2 1.862 . 45.21975613600 . . . . . . . . . . . 51400 1 37 1 8.247 . 15.58438194320 . . . . . . . . . . . 51400 1 37 2 1.843 . 48.20651076860 . . . . . . . . . . . 51400 1 38 1 8.243 . 16.74122882610 . . . . . . . . . . . 51400 1 38 2 4.561 . 16.22871919110 . . . . . . . . . . . 51400 1 39 1 8.222 . 14.07181373750 . . . . . . . . . . . 51400 1 39 2 4.323 . 18.21403551580 . . . . . . . . . . . 51400 1 40 1 8.223 . 16.31626978470 . . . . . . . . . . . 51400 1 40 2 3.794 . 18.49700706170 . . . . . . . . . . . 51400 1 41 1 8.222 . 15.74154654740 . . . . . . . . . . . 51400 1 41 2 3.762 . 18.23009063900 . . . . . . . . . . . 51400 1 42 1 8.198 . 15.52229377160 . . . . . . . . . . . 51400 1 42 2 4.174 . 14.92373871080 . . . . . . . . . . . 51400 1 43 1 8.200 . 14.34362195560 . . . . . . . . . . . 51400 1 43 2 2.170 . 47.63805906380 . . . . . . . . . . . 51400 1 44 1 8.200 . 14.54180238220 . . . . . . . . . . . 51400 1 44 2 2.131 . 46.74699972780 . . . . . . . . . . . 51400 1 45 1 8.199 . 15.97309152690 . . . . . . . . . . . 51400 1 45 2 1.886 . 34.90835327890 . . . . . . . . . . . 51400 1 46 1 8.199 . 15.35747789770 . . . . . . . . . . . 51400 1 46 2 1.804 . 44.70398530410 . . . . . . . . . . . 51400 1 47 1 8.199 . 15.90071804190 . . . . . . . . . . . 51400 1 47 2 1.786 . 44.93327253190 . . . . . . . . . . . 51400 1 48 1 8.197 . 15.33264262910 . . . . . . . . . . . 51400 1 48 2 4.266 . 14.57704839480 . . . . . . . . . . . 51400 1 49 1 8.196 . 17.91877176630 . . . . . . . . . . . 51400 1 49 2 1.553 . 50.71361859640 . . . . . . . . . . . 51400 1 50 1 8.198 . 17.60833090800 . . . . . . . . . . . 51400 1 50 2 1.518 . 49.03385133450 . . . . . . . . . . . 51400 1 51 1 8.113 . 12.74513375480 . . . . . . . . . . . 51400 1 51 2 3.890 . 15.56945569590 . . . . . . . . . . . 51400 1 52 1 8.114 . 10.26298662630 . . . . . . . . . . . 51400 1 52 2 0.855 . 13.88015570460 . . . . . . . . . . . 51400 1 53 1 8.078 . 14.73095180210 . . . . . . . . . . . 51400 1 53 2 4.539 . 14.92574560120 . . . . . . . . . . . 51400 1 54 1 8.078 . 12.52537925640 . . . . . . . . . . . 51400 1 54 2 2.733 . 35.04682871630 . . . . . . . . . . . 51400 1 55 1 8.077 . 12.54732962010 . . . . . . . . . . . 51400 1 55 2 2.717 . 33.98217336100 . . . . . . . . . . . 51400 1 56 1 7.988 . 15.11226097740 . . . . . . . . . . . 51400 1 56 2 4.464 . 16.26082943750 . . . . . . . . . . . 51400 1 57 1 7.988 . 13.42283555550 . . . . . . . . . . . 51400 1 57 2 3.056 . 26.70619222850 . . . . . . . . . . . 51400 1 58 1 7.988 . 14.61241983810 . . . . . . . . . . . 51400 1 58 2 2.831 . 27.88674550430 . . . . . . . . . . . 51400 1 59 1 3.980 . 21.36535516090 . . . . . . . . . . . 51400 1 59 2 3.738 . 18.06101012310 . . . . . . . . . . . 51400 1 60 1 3.986 . 33.00832979610 . . . . . . . . . . . 51400 1 60 2 1.150 . 20.39502365420 . . . . . . . . . . . 51400 1 61 1 3.893 . 20.34334622650 . . . . . . . . . . . 51400 1 61 2 1.901 . 19.05291570160 . . . . . . . . . . . 51400 1 62 1 3.880 . 22.24688176760 . . . . . . . . . . . 51400 1 62 2 0.826 . 32.12780663460 . . . . . . . . . . . 51400 1 63 1 8.114 . 9.65276651511 . . . . . . . . . . . 51400 1 63 2 1.899 . 36.41803657970 . . . . . . . . . . . 51400 1 64 1 2.897 . 26.86373312470 . . . . . . . . . . . 51400 1 64 2 1.371 . 58.99103803670 . . . . . . . . . . . 51400 1 65 1 2.895 . 27.49490015430 . . . . . . . . . . . 51400 1 65 2 1.348 . 57.48185645850 . . . . . . . . . . . 51400 1 66 1 2.898 . 25.25922425270 . . . . . . . . . . . 51400 1 66 2 1.588 . 24.55430400090 . . . . . . . . . . . 51400 1 67 1 2.893 . 33.56524188110 . . . . . . . . . . . 51400 1 67 2 1.760 . 23.03759658380 . . . . . . . . . . . 51400 1 68 1 2.892 . 30.89607765380 . . . . . . . . . . . 51400 1 68 2 1.672 . 25.65357821560 . . . . . . . . . . . 51400 1 69 1 4.230 . 29.15660540260 . . . . . . . . . . . 51400 1 69 2 1.586 . 21.86858292780 . . . . . . . . . . . 51400 1 70 1 4.233 . 42.00220910790 . . . . . . . . . . . 51400 1 70 2 1.669 . 31.16399752170 . . . . . . . . . . . 51400 1 72 1 4.235 . 31.68428385700 . . . . . . . . . . . 51400 1 72 2 1.758 . 36.94133325060 . . . . . . . . . . . 51400 1 73 1 4.234 . 24.39876999520 . . . . . . . . . . . 51400 1 73 2 1.363 . 55.95009736340 . . . . . . . . . . . 51400 1 74 1 4.233 . 24.01645737460 . . . . . . . . . . . 51400 1 74 2 1.354 . 56.92695126390 . . . . . . . . . . . 51400 1 75 1 3.090 . 24.49108695340 . . . . . . . . . . . 51400 1 75 2 1.784 . 25.34100503630 . . . . . . . . . . . 51400 1 76 1 3.088 . 25.33097058430 . . . . . . . . . . . 51400 1 76 2 1.667 . 25.36609116630 . . . . . . . . . . . 51400 1 77 1 4.265 . 21.42506015020 . . . . . . . . . . . 51400 1 77 2 1.553 . 47.96819253400 . . . . . . . . . . . 51400 1 78 1 3.086 . 27.53152590410 . . . . . . . . . . . 51400 1 78 2 1.558 . 67.67184244660 . . . . . . . . . . . 51400 1 79 1 3.084 . 25.63300758900 . . . . . . . . . . . 51400 1 79 2 1.520 . 62.51614101810 . . . . . . . . . . . 51400 1 80 1 4.261 . 22.99444844020 . . . . . . . . . . . 51400 1 80 2 1.520 . 57.30424665840 . . . . . . . . . . . 51400 1 81 1 4.257 . 47.38268226080 . . . . . . . . . . . 51400 1 81 2 1.781 . 39.64310944680 . . . . . . . . . . . 51400 1 82 1 4.261 . 48.24915718950 . . . . . . . . . . . 51400 1 82 2 1.667 . 30.41693257160 . . . . . . . . . . . 51400 1 83 1 3.739 . 11.04040579360 . . . . . . . . . . . 51400 1 83 2 1.156 . 13.86560574930 . . . . . . . . . . . 51400 1 84 1 3.733 . 18.20500450900 . . . . . . . . . . . 51400 1 84 2 3.987 . 20.41158050000 . . . . . . . . . . . 51400 1 85 1 8.250 . 16.51482650330 . . . . . . . . . . . 51400 1 85 2 1.340 . 52.53436990860 . . . . . . . . . . . 51400 1 86 1 8.249 . 18.39327591440 . . . . . . . . . . . 51400 1 86 2 1.370 . 57.02528889330 . . . . . . . . . . . 51400 1 87 1 8.251 . 17.25022640290 . . . . . . . . . . . 51400 1 87 2 1.588 . 21.21232976820 . . . . . . . . . . . 51400 1 88 1 8.251 . 15.55829236800 . . . . . . . . . . . 51400 1 88 2 1.761 . 48.26671748050 . . . . . . . . . . . 51400 1 89 1 8.250 . 16.29093279340 . . . . . . . . . . . 51400 1 89 2 1.671 . 49.52754637210 . . . . . . . . . . . 51400 1 90 1 8.251 . 15.41266738370 . . . . . . . . . . . 51400 1 90 2 4.232 . 23.54584157670 . . . . . . . . . . . 51400 1 91 1 8.198 . 18.32604508610 . . . . . . . . . . . 51400 1 91 2 1.674 . 50.31224051710 . . . . . . . . . . . 51400 1 92 1 7.073 . 20.23622845160 . . . . . . . . . . . 51400 1 92 2 1.667 . 26.69966983470 . . . . . . . . . . . 51400 1 93 1 7.073 . 18.91444026420 . . . . . . . . . . . 51400 1 93 2 1.784 . 23.79770632140 . . . . . . . . . . . 51400 1 94 1 7.072 . 16.94894198220 . . . . . . . . . . . 51400 1 94 2 1.541 . 45.46760710000 . . . . . . . . . . . 51400 1 95 1 7.066 . 24.79588343240 . . . . . . . . . . . 51400 1 95 2 3.094 . 19.04890192080 . . . . . . . . . . . 51400 1 96 1 7.418 . 44.36607513360 . . . . . . . . . . . 51400 1 96 2 2.903 . 28.01568821220 . . . . . . . . . . . 51400 1 97 1 7.423 . 37.47165403780 . . . . . . . . . . . 51400 1 97 2 1.585 . 27.86868349070 . . . . . . . . . . . 51400 1 98 1 7.425 . 38.11912705200 . . . . . . . . . . . 51400 1 98 2 1.370 . 53.11034745240 . . . . . . . . . . . 51400 1 99 1 7.422 . 35.76855667510 . . . . . . . . . . . 51400 1 99 2 1.337 . 52.33518603670 . . . . . . . . . . . 51400 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 8.680 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 1 1 2 1 . . 4.478 . . 1 . 1 1 2 TYR HA . . . . . . . . . . 2 . 51400 1 2 1 1 . . 8.681 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 1 2 2 1 . . 2.903 . . 1 . 1 1 2 TYR HB2 . . . . . . . . . . 3 . 51400 1 3 1 1 . . 8.681 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 1 3 2 1 . . 2.832 . . 1 . 1 1 2 TYR HB3 . . . . . . . . . . 4 . 51400 1 4 1 1 . . 8.485 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 1 4 2 1 . . 4.572 . . 1 . 1 1 5 ASP HA . . . . . . . . . . 7 . 51400 1 5 1 1 . . 8.489 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 1 5 2 1 . . 2.828 . . 1 . . . . . . . . . . . . . . . . 8 . 51400 1 6 1 1 . . 8.489 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 1 6 2 1 . . 2.800 . . 1 . 1 1 5 ASP HB2 . . . . . . . . . . 9 . 51400 1 7 1 1 . . 8.489 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 1 7 2 1 . . 2.688 . . 1 . . . . . . . . . . . . . . . . 10 . 51400 1 8 1 1 . . 8.489 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 1 8 2 1 . . 2.664 . . 1 . 1 1 5 ASP HB3 . . . . . . . . . . 11 . 51400 1 9 1 1 . . 8.438 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 1 9 2 1 . . 4.600 . . 1 . 1 1 9 HIS HA . . . . . . . . . . 13 . 51400 1 10 1 1 . . 8.441 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 1 10 2 1 . . 3.251 . . 1 . . . . . . . . . . . . . . . . 14 . 51400 1 11 1 1 . . 8.442 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 1 11 2 1 . . 3.232 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 1 12 1 1 . . 8.441 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 1 12 2 1 . . 3.118 . . 1 . 1 1 9 HIS HB3 . . . . . . . . . . 16 . 51400 1 13 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 1 13 2 1 . . 4.251 . . 1 . 1 1 11 GLN HA . . . . . . . . . . 18 . 51400 1 14 1 1 . . 8.357 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 1 14 2 1 . . 2.292 . . 1 . 1 1 11 GLN HG2 . . . . . . . . . . 19 . 51400 1 15 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 1 15 2 1 . . 2.080 . . 1 . . . . . . . . . . . . . . . . 21 . 51400 1 16 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 1 16 2 1 . . 2.059 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 1 17 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 1 17 2 1 . . 1.916 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 1 18 1 3 . . 8.310 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 1 18 2 2 . . 4.156 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 1 19 1 1 . . 8.311 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 1 19 2 1 . . 1.283 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 1 20 1 1 . . 8.281 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 1 20 2 1 . . 4.576 . . 1 . 1 1 10 ASP HA . . . . . . . . . . 27 . 51400 1 21 1 1 . . 8.283 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 1 21 2 1 . . 2.818 . . 1 . . . . . . . . . . . . . . . . 28 . 51400 1 22 1 1 . . 8.283 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 1 22 2 1 . . 2.792 . . 1 . 1 1 10 ASP HB2 . . . . . . . . . . 29 . 51400 1 23 1 1 . . 8.283 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 1 23 2 1 . . 2.716 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 1 24 1 1 . . 8.264 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 1 24 2 1 . . 4.317 . . 1 . 1 1 12 SER HA . . . . . . . . . . 32 . 51400 1 25 1 1 . . 8.265 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 1 25 2 1 . . 3.799 . . 1 . 1 1 12 SER HB2 . . . . . . . . . . 33 . 51400 1 26 1 1 . . 8.257 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 1 26 2 1 . . 4.513 . . 1 . 1 1 3 HIS HA . . . . . . . . . . 35 . 51400 1 27 1 1 . . 8.259 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 1 27 2 1 . . 3.041 . . 1 . 1 1 3 HIS HB2 . . . . . . . . . . 36 . 51400 1 28 1 1 . . 8.259 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 1 28 2 1 . . 2.954 . . 1 . 1 1 3 HIS HB3 . . . . . . . . . . 37 . 51400 1 29 1 1 . . 8.247 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 1 29 2 1 . . 4.222 . . 1 . 1 1 16 GLN HA . . . . . . . . . . 39 . 51400 1 30 1 2 . . 8.247 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 1 30 2 2 . . 2.774 . . 1 . . . . . . . . . . . . . . . . 40 . 51400 1 31 1 2 . . 8.247 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 1 31 2 1 . . 2.751 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 1 32 1 2 . . 8.246 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 1 32 2 1 . . 2.655 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 1 33 1 1 . . 8.248 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 1 33 2 1 . . 2.189 . . 1 . 1 1 16 GLN HG2 . . . . . . . . . . 43 . 51400 1 34 1 1 . . 8.247 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 1 34 2 1 . . 1.963 . . 1 . . . . . . . . . . . . . . . . 44 . 51400 1 35 1 1 . . 8.247 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 1 35 2 1 . . 1.947 . . 1 . 1 1 16 GLN HB2 . . . . . . . . . . 45 . 51400 1 36 1 1 . . 8.247 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 1 36 2 1 . . 1.862 . . 1 . . . . . . . . . . . . . . . . 46 . 51400 1 37 1 1 . . 8.247 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 1 37 2 1 . . 1.843 . . 1 . 1 1 16 GLN HB3 . . . . . . . . . . 47 . 51400 1 38 1 1 . . 8.243 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 1 38 2 1 . . 4.561 . . 1 . 1 1 7 ASN HA . . . . . . . . . . 49 . 51400 1 39 1 1 . . 8.222 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 1 39 2 1 . . 4.323 . . 1 . 1 1 15 SER HA . . . . . . . . . . 51 . 51400 1 40 1 1 . . 8.223 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 1 40 2 1 . . 3.794 . . 1 . 1 1 15 SER HB2 . . . . . . . . . . 52 . 51400 1 41 1 1 . . 8.222 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 1 41 2 1 . . 3.762 . . 1 . 1 1 15 SER HB3 . . . . . . . . . . 53 . 51400 1 42 1 1 . . 8.198 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 1 42 2 1 . . 4.174 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 1 43 1 1 . . 8.200 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 1 43 2 2 . . 2.170 . . 1 . . . . . . . . . . . . . . . . 56 . 51400 1 44 1 1 . . 8.200 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 1 44 2 1 . . 2.131 . . 1 . 1 1 17 GLN HG2 . . . . . . . . . . 57 . 51400 1 45 1 1 . . 8.199 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 1 45 2 1 . . 1.886 . . 1 . 1 1 17 GLN HB2 . . . . . . . . . . 58 . 51400 1 46 1 1 . . 8.199 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 1 46 2 2 . . 1.804 . . 1 . 1 1 17 GLN HB3 . . . . . . . . . . 119 . 51400 1 47 1 2 . . 8.199 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 1 47 2 2 . . 1.786 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 115 . 51400 1 48 1 1 . . 8.197 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 1 48 2 1 . . 4.266 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 1 49 1 1 . . 8.196 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 1 49 2 1 . . 1.553 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 64 . 51400 1 50 1 1 . . 8.198 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 1 50 2 1 . . 1.518 . . 1 . 1 1 13 ARG HG3 . . . . . . . . . . 65 . 51400 1 51 1 1 . . 8.113 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 1 51 2 1 . . 3.890 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 1 52 1 1 . . 8.114 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 1 52 2 1 . . 0.855 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 1 53 1 1 . . 8.078 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 1 53 2 1 . . 4.539 . . 1 . 1 1 8 ASP HA . . . . . . . . . . 72 . 51400 1 54 1 1 . . 8.078 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 1 54 2 1 . . 2.733 . . 1 . 1 1 8 ASP HB2 . . . . . . . . . . 73 . 51400 1 55 1 1 . . 8.077 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 1 55 2 1 . . 2.717 . . 1 . 1 1 8 ASP HB3 . . . . . . . . . . 74 . 51400 1 56 1 1 . . 7.988 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 1 56 2 1 . . 4.464 . . 1 . 1 1 18 TYR HA . . . . . . . . . . 76 . 51400 1 57 1 1 . . 7.988 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 1 57 2 1 . . 3.056 . . 1 . 1 1 18 TYR HB2 . . . . . . . . . . 77 . 51400 1 58 1 1 . . 7.988 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 1 58 2 1 . . 2.831 . . 1 . 1 1 18 TYR HB3 . . . . . . . . . . 78 . 51400 1 59 1 1 . . 3.980 . . 1 . 1 1 1 THR HB . . . . . . . . . . 91 . 51400 1 59 2 1 . . 3.738 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 1 60 1 1 . . 3.986 . . 1 . 1 1 1 THR HB . . . . . . . . . . 91 . 51400 1 60 2 1 . . 1.150 . . 1 . 1 1 1 THR HG1 . . . . . . . . . . 103 . 51400 1 61 1 1 . . 3.893 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 1 61 2 1 . . 1.901 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 1 62 1 1 . . 3.880 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 1 62 2 1 . . 0.826 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 1 63 1 2 . . 8.114 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 1 63 2 1 . . 1.899 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 1 64 1 1 . . 2.897 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 1 64 2 1 . . 1.371 . . 1 . 1 1 14 LYS HG3 . . . . . . . . . . 108 . 51400 1 65 1 1 . . 2.895 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 1 65 2 1 . . 1.348 . . 1 . 1 1 14 LYS HG2 . . . . . . . . . . 107 . 51400 1 66 1 1 . . 2.898 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 1 66 2 1 . . 1.588 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 1 67 1 1 . . 2.893 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 1 67 2 1 . . 1.760 . . 1 . 1 1 14 LYS HB3 . . . . . . . . . . 111 . 51400 1 68 1 1 . . 2.892 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 1 68 2 1 . . 1.672 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 1 69 1 1 . . 4.230 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 1 69 2 1 . . 1.586 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 1 70 1 1 . . 4.233 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 1 70 2 1 . . 1.669 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 1 72 1 1 . . 4.235 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 1 72 2 1 . . 1.758 . . 1 . 1 1 14 LYS HB3 . . . . . . . . . . 111 . 51400 1 73 1 1 . . 4.234 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 1 73 2 1 . . 1.363 . . 1 . 1 1 14 LYS HG3 . . . . . . . . . . 108 . 51400 1 74 1 1 . . 4.233 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 1 74 2 1 . . 1.354 . . 1 . 1 1 14 LYS HG2 . . . . . . . . . . 107 . 51400 1 75 1 1 . . 3.090 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 1 75 2 1 . . 1.784 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 115 . 51400 1 76 1 1 . . 3.088 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 1 76 2 1 . . 1.667 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 1 77 1 1 . . 4.265 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 1 77 2 1 . . 1.553 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 64 . 51400 1 78 1 1 . . 3.086 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 1 78 2 1 . . 1.558 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 64 . 51400 1 79 1 1 . . 3.084 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 1 79 2 1 . . 1.520 . . 1 . 1 1 13 ARG HG3 . . . . . . . . . . 65 . 51400 1 80 1 1 . . 4.261 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 1 80 2 1 . . 1.520 . . 1 . 1 1 13 ARG HG3 . . . . . . . . . . 65 . 51400 1 81 1 1 . . 4.257 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 1 81 2 1 . . 1.781 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 115 . 51400 1 82 1 1 . . 4.261 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 1 82 2 1 . . 1.667 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 1 83 1 1 . . 3.739 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 1 83 2 1 . . 1.156 . . 1 . 1 1 1 THR HG1 . . . . . . . . . . 103 . 51400 1 84 1 1 . . 3.733 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 1 84 2 1 . . 3.987 . . 1 . 1 1 1 THR HB . . . . . . . . . . 91 . 51400 1 85 1 1 . . 8.250 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 1 85 2 1 . . 1.340 . . 1 . 1 1 14 LYS HG2 . . . . . . . . . . 107 . 51400 1 86 1 1 . . 8.249 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 1 86 2 1 . . 1.370 . . 1 . 1 1 14 LYS HG3 . . . . . . . . . . 108 . 51400 1 87 1 1 . . 8.251 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 1 87 2 1 . . 1.588 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 1 88 1 1 . . 8.251 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 1 88 2 1 . . 1.761 . . 1 . 1 1 14 LYS HB3 . . . . . . . . . . 111 . 51400 1 89 1 1 . . 8.250 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 1 89 2 1 . . 1.671 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 1 90 1 1 . . 8.251 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 1 90 2 1 . . 4.232 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 1 91 1 1 . . 8.198 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 1 91 2 1 . . 1.674 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 1 92 1 1 . . 7.073 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 162 . 51400 1 92 2 1 . . 1.667 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 1 93 1 1 . . 7.073 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 162 . 51400 1 93 2 1 . . 1.784 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 115 . 51400 1 94 1 1 . . 7.072 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 162 . 51400 1 94 2 1 . . 1.541 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 64 . 51400 1 95 1 1 . . 7.066 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 162 . 51400 1 95 2 1 . . 3.094 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 1 96 1 1 . . 7.418 . . 1 . 1 1 14 LYS QZ . . . . . . . . . . 164 . 51400 1 96 2 1 . . 2.903 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 1 97 1 1 . . 7.423 . . 1 . 1 1 14 LYS QZ . . . . . . . . . . 164 . 51400 1 97 2 1 . . 1.585 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 1 98 1 1 . . 7.425 . . 1 . 1 1 14 LYS QZ . . . . . . . . . . 164 . 51400 1 98 2 1 . . 1.370 . . 1 . 1 1 14 LYS HG3 . . . . . . . . . . 108 . 51400 1 99 1 1 . . 7.422 . . 1 . 1 1 14 LYS QZ . . . . . . . . . . 164 . 51400 1 99 2 1 . . 1.337 . . 1 . 1 1 14 LYS HG2 . . . . . . . . . . 107 . 51400 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 51400 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'peak list 1 2' _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 2 _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 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 8417.50841751 Hz . . . . . . 51400 2 2 . . H 1 1H . folded 8417.50841751 Hz . . . . . . 51400 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 51400 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 51400 2 2 1.0 . . . 51400 2 3 1.0 . . . 51400 2 4 1.0 . . . 51400 2 5 1.0 . . . 51400 2 6 1.0 . . . 51400 2 7 1.0 . . . 51400 2 8 1.0 . . . 51400 2 9 1.0 . . . 51400 2 10 1.0 . . . 51400 2 11 1.0 . . . 51400 2 12 1.0 . . . 51400 2 13 1.0 . . . 51400 2 14 1.0 . . . 51400 2 15 1.0 . . . 51400 2 16 1.0 . . . 51400 2 17 1.0 . . . 51400 2 18 1.0 . . . 51400 2 19 1.0 . . . 51400 2 20 1.0 . . . 51400 2 21 1.0 . . . 51400 2 22 1.0 . . . 51400 2 23 1.0 . . . 51400 2 24 1.0 . . . 51400 2 25 1.0 . . . 51400 2 26 1.0 . . . 51400 2 27 1.0 . . . 51400 2 28 1.0 . . . 51400 2 29 1.0 . . . 51400 2 30 1.0 . . . 51400 2 31 1.0 . . . 51400 2 32 1.0 . . . 51400 2 33 1.0 . . . 51400 2 34 1.0 . . . 51400 2 35 1.0 . . . 51400 2 36 1.0 . . . 51400 2 37 1.0 . . . 51400 2 38 1.0 . . . 51400 2 39 1.0 . . . 51400 2 40 1.0 . . . 51400 2 41 1.0 . . . 51400 2 42 1.0 . . . 51400 2 43 1.0 . . . 51400 2 44 1.0 . . . 51400 2 45 1.0 . . . 51400 2 46 1.0 . . . 51400 2 47 1.0 . . . 51400 2 48 1.0 . . . 51400 2 49 1.0 . . . 51400 2 50 1.0 . . . 51400 2 51 1.0 . . . 51400 2 52 1.0 . . . 51400 2 53 1.0 . . . 51400 2 54 1.0 . . . 51400 2 55 1.0 . . . 51400 2 56 1.0 . . . 51400 2 57 1.0 . . . 51400 2 58 1.0 . . . 51400 2 59 1.0 . . . 51400 2 60 1.0 . . . 51400 2 61 1.0 . . . 51400 2 62 1.0 . . . 51400 2 63 1.0 . . . 51400 2 64 1.0 . . . 51400 2 65 1.0 . . . 51400 2 66 1.0 . . . 51400 2 67 1.0 . . . 51400 2 68 1.0 . . . 51400 2 69 1.0 . . . 51400 2 70 1.0 . . . 51400 2 71 1.0 . . . 51400 2 72 1.0 . . . 51400 2 73 1.0 . . . 51400 2 74 1.0 . . . 51400 2 75 1.0 . . . 51400 2 76 1.0 . . . 51400 2 77 1.0 . . . 51400 2 78 1.0 . . . 51400 2 79 1.0 . . . 51400 2 80 1.0 . . . 51400 2 81 1.0 . . . 51400 2 82 1.0 . . . 51400 2 83 1.0 . . . 51400 2 84 1.0 . . . 51400 2 85 1.0 . . . 51400 2 86 1.0 . . . 51400 2 87 1.0 . . . 51400 2 88 1.0 . . . 51400 2 89 1.0 . . . 51400 2 90 1.0 . . . 51400 2 91 1.0 . . . 51400 2 92 1.0 . . . 51400 2 93 1.0 . . . 51400 2 94 1.0 . . . 51400 2 95 1.0 . . . 51400 2 96 1.0 . . . 51400 2 97 1.0 . . . 51400 2 98 1.0 . . . 51400 2 99 1.0 . . . 51400 2 100 1.0 . . . 51400 2 101 1.0 . . . 51400 2 102 1.0 . . . 51400 2 103 1.0 . . . 51400 2 104 1.0 . . . 51400 2 105 1.0 . . . 51400 2 106 1.0 . . . 51400 2 107 1.0 . . . 51400 2 108 1.0 . . . 51400 2 109 1.0 . . . 51400 2 110 1.0 . . . 51400 2 111 1.0 . . . 51400 2 112 1.0 . . . 51400 2 113 1.0 . . . 51400 2 114 1.0 . . . 51400 2 115 1.0 . . . 51400 2 116 1.0 . . . 51400 2 117 1.0 . . . 51400 2 118 1.0 . . . 51400 2 119 1.0 . . . 51400 2 120 1.0 . . . 51400 2 121 1.0 . . . 51400 2 122 1.0 . . . 51400 2 123 1.0 . . . 51400 2 124 1.0 . . . 51400 2 125 1.0 . . . 51400 2 126 1.0 . . . 51400 2 127 1.0 . . . 51400 2 128 1.0 . . . 51400 2 129 1.0 . . . 51400 2 130 1.0 . . . 51400 2 131 1.0 . . . 51400 2 132 1.0 . . . 51400 2 133 1.0 . . . 51400 2 134 1.0 . . . 51400 2 135 1.0 . . . 51400 2 136 1.0 . . . 51400 2 137 1.0 . . . 51400 2 138 1.0 . . . 51400 2 139 1.0 . . . 51400 2 140 1.0 . . . 51400 2 141 1.0 . . . 51400 2 142 1.0 . . . 51400 2 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 77436.125 . height 51400 2 1 578213.500 . volume 51400 2 2 59002.125 . height 51400 2 2 447384.750 . volume 51400 2 3 57524.750 . height 51400 2 3 450021.750 . volume 51400 2 4 55359.750 . height 51400 2 4 448518.250 . volume 51400 2 5 5271362.000 . height 51400 2 5 35911550.250 . volume 51400 2 6 4982655.000 . height 51400 2 6 35436599.250 . volume 51400 2 7 163558.000 . height 51400 2 7 1303288.000 . volume 51400 2 8 1540210.375 . height 51400 2 8 11410099.000 . volume 51400 2 9 687722.500 . height 51400 2 9 5032641.625 . volume 51400 2 10 163279.375 . height 51400 2 10 1300799.375 . volume 51400 2 11 197366.375 . height 51400 2 11 1449507.250 . volume 51400 2 12 103623.375 . height 51400 2 12 812702.875 . volume 51400 2 13 77279.625 . height 51400 2 13 630994.375 . volume 51400 2 14 79976.750 . height 51400 2 14 599530.750 . volume 51400 2 15 97320.750 . height 51400 2 15 740376.625 . volume 51400 2 16 103100.625 . height 51400 2 16 811507.500 . volume 51400 2 17 89838.750 . height 51400 2 17 660257.750 . volume 51400 2 18 639376.625 . height 51400 2 18 4932390.250 . volume 51400 2 19 93106.375 . height 51400 2 19 751147.500 . volume 51400 2 20 110402.500 . height 51400 2 20 906664.625 . volume 51400 2 21 122061.250 . height 51400 2 21 959878.750 . volume 51400 2 22 95686.250 . height 51400 2 22 774027.750 . volume 51400 2 23 94719.750 . height 51400 2 23 687107.625 . volume 51400 2 24 90231.750 . height 51400 2 24 687376.625 . volume 51400 2 25 135107.375 . height 51400 2 25 1065419.125 . volume 51400 2 26 116719.250 . height 51400 2 26 914897.500 . volume 51400 2 27 319674.000 . height 51400 2 27 2377333.750 . volume 51400 2 28 1031828.750 . height 51400 2 28 7711844.375 . volume 51400 2 29 1028605.375 . height 51400 2 29 7622093.375 . volume 51400 2 30 692576.125 . height 51400 2 30 5159229.125 . volume 51400 2 31 629327.250 . height 51400 2 31 4804521.250 . volume 51400 2 32 810693.125 . height 51400 2 32 5951871.000 . volume 51400 2 33 1013804.125 . height 51400 2 33 7027703.500 . volume 51400 2 34 706459.750 . height 51400 2 34 5259689.000 . volume 51400 2 35 1223728.875 . height 51400 2 35 9685774.875 . volume 51400 2 36 594741.750 . height 51400 2 36 5053933.375 . volume 51400 2 37 976589.000 . height 51400 2 37 7640448.875 . volume 51400 2 38 863530.625 . height 51400 2 38 6868867.875 . volume 51400 2 39 1074492.625 . height 51400 2 39 7887114.750 . volume 51400 2 40 382784.875 . height 51400 2 40 2784666.875 . volume 51400 2 41 456752.375 . height 51400 2 41 3326601.000 . volume 51400 2 42 110432.250 . height 51400 2 42 739430.375 . volume 51400 2 43 164756.125 . height 51400 2 43 1140951.875 . volume 51400 2 44 407909.750 . height 51400 2 44 3029817.875 . volume 51400 2 45 433940.625 . height 51400 2 45 3254255.000 . volume 51400 2 46 670338.500 . height 51400 2 46 5332869.625 . volume 51400 2 47 121150.625 . height 51400 2 47 805972.000 . volume 51400 2 48 173306.375 . height 51400 2 48 1181439.125 . volume 51400 2 49 456244.750 . height 51400 2 49 3536384.125 . volume 51400 2 50 242056.625 . height 51400 2 50 1933973.125 . volume 51400 2 51 207457.250 . height 51400 2 51 1649733.750 . volume 51400 2 52 176501.000 . height 51400 2 52 1336774.375 . volume 51400 2 53 291202.875 . height 51400 2 53 2259267.500 . volume 51400 2 54 132146.500 . height 51400 2 54 1029023.750 . volume 51400 2 55 152889.750 . height 51400 2 55 1162145.750 . volume 51400 2 56 70502.875 . height 51400 2 56 582237.875 . volume 51400 2 57 204907.375 . height 51400 2 57 1612095.875 . volume 51400 2 58 203689.875 . height 51400 2 58 1598553.125 . volume 51400 2 59 223302.625 . height 51400 2 59 1734483.750 . volume 51400 2 60 258898.625 . height 51400 2 60 2022343.375 . volume 51400 2 61 76222.500 . height 51400 2 61 653582.125 . volume 51400 2 62 327513.750 . height 51400 2 62 2510714.250 . volume 51400 2 63 243392.500 . height 51400 2 63 1881160.000 . volume 51400 2 64 212664.875 . height 51400 2 64 1631737.750 . volume 51400 2 65 270327.875 . height 51400 2 65 2053714.125 . volume 51400 2 66 305831.125 . height 51400 2 66 2382740.250 . volume 51400 2 67 297674.375 . height 51400 2 67 2347024.125 . volume 51400 2 68 88644.000 . height 51400 2 68 706164.000 . volume 51400 2 69 157877.375 . height 51400 2 69 1186133.250 . volume 51400 2 70 143039.500 . height 51400 2 70 1084355.500 . volume 51400 2 71 72591.000 . height 51400 2 71 566179.250 . volume 51400 2 72 85028.750 . height 51400 2 72 657973.875 . volume 51400 2 73 178947.750 . height 51400 2 73 1373911.375 . volume 51400 2 74 278057.875 . height 51400 2 74 2110020.750 . volume 51400 2 75 309599.000 . height 51400 2 75 2383906.500 . volume 51400 2 76 80956.625 . height 51400 2 76 660355.500 . volume 51400 2 77 255680.750 . height 51400 2 77 1980968.500 . volume 51400 2 78 272144.875 . height 51400 2 78 2101120.000 . volume 51400 2 79 346685.750 . height 51400 2 79 2644099.000 . volume 51400 2 80 213757.750 . height 51400 2 80 1626858.500 . volume 51400 2 81 608717.875 . height 51400 2 81 4534591.750 . volume 51400 2 82 67319.875 . height 51400 2 82 517088.375 . volume 51400 2 83 75819.875 . height 51400 2 83 615809.375 . volume 51400 2 84 80801.125 . height 51400 2 84 640104.750 . volume 51400 2 85 86936.750 . height 51400 2 85 650328.500 . volume 51400 2 86 229730.875 . height 51400 2 86 1784684.500 . volume 51400 2 87 74600.625 . height 51400 2 87 609543.500 . volume 51400 2 88 85282.500 . height 51400 2 88 697331.625 . volume 51400 2 89 471337.375 . height 51400 2 89 3517810.625 . volume 51400 2 90 108748.625 . height 51400 2 90 789821.750 . volume 51400 2 91 582659.625 . height 51400 2 91 4457144.000 . volume 51400 2 92 366254.000 . height 51400 2 92 2934672.875 . volume 51400 2 93 764904.000 . height 51400 2 93 5999311.125 . volume 51400 2 94 519212.500 . height 51400 2 94 4298756.000 . volume 51400 2 95 474210.875 . height 51400 2 95 3861326.875 . volume 51400 2 96 377948.375 . height 51400 2 96 3140815.625 . volume 51400 2 97 521717.250 . height 51400 2 97 4313767.625 . volume 51400 2 98 464893.750 . height 51400 2 98 3864747.500 . volume 51400 2 99 590691.625 . height 51400 2 99 4808471.625 . volume 51400 2 100 484039.125 . height 51400 2 100 3973490.500 . volume 51400 2 101 561444.375 . height 51400 2 101 4643413.875 . volume 51400 2 102 596891.500 . height 51400 2 102 4948463.500 . volume 51400 2 103 151268.875 . height 51400 2 103 1164168.125 . volume 51400 2 104 58523.750 . height 51400 2 104 426781.750 . volume 51400 2 105 61199.625 . height 51400 2 105 450045.375 . volume 51400 2 106 142484.125 . height 51400 2 106 1138600.500 . volume 51400 2 107 309284.875 . height 51400 2 107 2307089.125 . volume 51400 2 108 187818.250 . height 51400 2 108 1419060.625 . volume 51400 2 109 417606.625 . height 51400 2 109 3453212.375 . volume 51400 2 110 222602.375 . height 51400 2 110 1638425.250 . volume 51400 2 111 66723.875 . height 51400 2 111 484574.625 . volume 51400 2 112 147237.500 . height 51400 2 112 1142096.000 . volume 51400 2 113 1154471.500 . height 51400 2 113 9101039.000 . volume 51400 2 114 66772.000 . height 51400 2 114 457396.875 . volume 51400 2 115 156475.375 . height 51400 2 115 1068095.625 . volume 51400 2 116 151032.250 . height 51400 2 116 1104670.500 . volume 51400 2 117 83283.625 . height 51400 2 117 647414.250 . volume 51400 2 118 150953.625 . height 51400 2 118 1201500.625 . volume 51400 2 119 95211.125 . height 51400 2 119 757670.750 . volume 51400 2 120 292244.375 . height 51400 2 120 2410877.875 . volume 51400 2 121 206422.875 . height 51400 2 121 1643130.125 . volume 51400 2 122 319387.000 . height 51400 2 122 2455598.875 . volume 51400 2 123 211261.500 . height 51400 2 123 1455621.750 . volume 51400 2 124 235860.250 . height 51400 2 124 1727185.875 . volume 51400 2 125 266351.375 . height 51400 2 125 2309865.250 . volume 51400 2 126 180419.250 . height 51400 2 126 1228874.375 . volume 51400 2 127 207374.875 . height 51400 2 127 1483912.625 . volume 51400 2 128 151853.375 . height 51400 2 128 1169811.625 . volume 51400 2 129 352577.750 . height 51400 2 129 2759097.500 . volume 51400 2 130 1194392.125 . height 51400 2 130 10030535.750 . volume 51400 2 131 1877702.875 . height 51400 2 131 15421688.375 . volume 51400 2 132 2147443.500 . height 51400 2 132 17728971.125 . volume 51400 2 133 2731348.500 . height 51400 2 133 23040403.250 . volume 51400 2 134 1959394.750 . height 51400 2 134 16189967.000 . volume 51400 2 135 4830413.000 . height 51400 2 135 37024605.250 . volume 51400 2 136 4157434.500 . height 51400 2 136 32999098.000 . volume 51400 2 137 4290517.000 . height 51400 2 137 34105690.750 . volume 51400 2 138 3877175.000 . height 51400 2 138 30575396.750 . volume 51400 2 139 839288.500 . height 51400 2 139 6417664.625 . volume 51400 2 140 1608867.125 . height 51400 2 140 11989021.375 . volume 51400 2 141 2054720.125 . height 51400 2 141 16489302.625 . volume 51400 2 142 2197326.000 . height 51400 2 142 18621709.000 . volume 51400 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.536 . 15.2225145186 . . . . . . . . . . . 51400 2 1 2 2.649 . 32.2878561437 . . . . . . . . . . . 51400 2 2 1 7.533 . 19.7927056740 . . . . . . . . . . . 51400 2 2 2 2.755 . 26.8256022071 . . . . . . . . . . . 51400 2 3 1 6.849 . 23.4354626049 . . . . . . . . . . . 51400 2 3 2 2.646 . 29.8309205758 . . . . . . . . . . . 51400 2 4 1 6.849 . 34.3702557914 . . . . . . . . . . . 51400 2 4 2 2.765 . 68.6221050494 . . . . . . . . . . . 51400 2 5 1 7.534 . 13.5121421782 . . . . . . . . . . . 51400 2 5 2 6.850 . 18.8492163263 . . . . . . . . . . . 51400 2 6 1 6.849 . 13.6340607698 . . . . . . . . . . . 51400 2 6 2 7.535 . 18.8522266619 . . . . . . . . . . . 51400 2 7 1 8.488 . 20.8418076287 . . . . . . . . . . . 51400 2 7 2 1.898 . 28.2454771626 . . . . . . . . . . . 51400 2 8 1 8.488 . 15.6350559257 . . . . . . . . . . . 51400 2 8 2 3.888 . 20.5962144165 . . . . . . . . . . . 51400 2 9 1 8.682 . 15.5618044262 . . . . . . . . . . . 51400 2 9 2 3.737 . 18.7242873991 . . . . . . . . . . . 51400 2 10 1 8.488 . 21.4793716216 . . . . . . . . . . . 51400 2 10 2 0.820 . 31.3225418630 . . . . . . . . . . . 51400 2 11 1 8.245 . 16.5754095071 . . . . . . . . . . . 51400 2 11 2 1.282 . 19.1251637558 . . . . . . . . . . . 51400 2 12 1 8.264 . 16.1624918080 . . . . . . . . . . . 51400 2 12 2 2.066 . 31.3310711472 . . . . . . . . . . . 51400 2 13 1 8.264 . 23.4856348648 . . . . . . . . . . . 51400 2 13 2 1.900 . 36.6844512798 . . . . . . . . . . . 51400 2 14 1 8.263 . 15.7813080634 . . . . . . . . . . . 51400 2 14 2 2.299 . 26.3153503238 . . . . . . . . . . . 51400 2 15 1 8.076 . 15.3328934904 . . . . . . . . . . . 51400 2 15 2 2.648 . 112.9568225210 . . . . . . . . . . . 51400 2 16 1 8.279 . 20.9751404094 . . . . . . . . . . . 51400 2 16 2 3.103 . 31.8618936571 . . . . . . . . . . . 51400 2 17 1 8.281 . 12.1958729394 . . . . . . . . . . . 51400 2 17 2 3.244 . 30.6447146316 . . . . . . . . . . . 51400 2 18 1 8.281 . 14.9039206681 . . . . . . . . . . . 51400 2 18 2 4.602 . 40.1423234329 . . . . . . . . . . . 51400 2 19 1 8.258 . 54.2299414323 . . . . . . . . . . . 51400 2 19 2 2.904 . 61.6180575657 . . . . . . . . . . . 51400 2 20 1 8.257 . 41.8097984911 . . . . . . . . . . . 51400 2 20 2 2.826 . 73.4025179738 . . . . . . . . . . . 51400 2 21 1 8.357 . 21.5262826846 . . . . . . . . . . . 51400 2 21 2 2.714 . 34.0815144356 . . . . . . . . . . . 51400 2 22 1 8.357 . 24.0789218382 . . . . . . . . . . . 51400 2 22 2 2.797 . 41.6444808947 . . . . . . . . . . . 51400 2 23 1 8.313 . 13.7276320345 . . . . . . . . . . . 51400 2 23 2 2.810 . 32.6320378467 . . . . . . . . . . . 51400 2 24 1 8.312 . 15.2524924439 . . . . . . . . . . . 51400 2 24 2 2.682 . 46.1695170162 . . . . . . . . . . . 51400 2 25 1 8.440 . 31.1302566769 . . . . . . . . . . . 51400 2 25 2 2.714 . 62.1147629388 . . . . . . . . . . . 51400 2 26 1 8.440 . 21.6372888096 . . . . . . . . . . . 51400 2 26 2 2.745 . 69.4489438927 . . . . . . . . . . . 51400 2 27 1 7.989 . 16.5036631754 . . . . . . . . . . . 51400 2 27 2 4.173 . 22.0928529296 . . . . . . . . . . . 51400 2 28 1 8.113 . 16.1470638381 . . . . . . . . . . . 51400 2 28 2 4.513 . 21.9528723245 . . . . . . . . . . . 51400 2 29 1 8.257 . 15.3823131664 . . . . . . . . . . . 51400 2 29 2 4.486 . 24.4303785189 . . . . . . . . . . . 51400 2 30 1 8.440 . 15.7870778732 . . . . . . . . . . . 51400 2 30 2 4.540 . 24.1855378906 . . . . . . . . . . . 51400 2 31 1 8.077 . 14.8962693985 . . . . . . . . . . . 51400 2 31 2 4.555 . 30.8669777430 . . . . . . . . . . . 51400 2 32 1 8.357 . 14.7649435082 . . . . . . . . . . . 51400 2 32 2 4.576 . 22.2534041613 . . . . . . . . . . . 51400 2 33 1 8.314 . 12.5406817956 . . . . . . . . . . . 51400 2 33 2 4.575 . 21.8690846504 . . . . . . . . . . . 51400 2 34 1 8.245 . 15.4979602255 . . . . . . . . . . . 51400 2 34 2 4.155 . 23.9838454057 . . . . . . . . . . . 51400 2 35 1 8.253 . 20.4268830393 . . . . . . . . . . . 51400 2 35 2 4.261 . 26.2942779747 . . . . . . . . . . . 51400 2 36 1 8.205 . 34.8240638823 . . . . . . . . . . . 51400 2 36 2 4.222 . 29.6703693441 . . . . . . . . . . . 51400 2 37 1 8.224 . 20.9326194192 . . . . . . . . . . . 51400 2 37 2 4.234 . 23.9356800362 . . . . . . . . . . . 51400 2 38 1 8.248 . 21.9471025146 . . . . . . . . . . . 51400 2 38 2 4.321 . 21.0613112658 . . . . . . . . . . . 51400 2 39 1 8.198 . 15.8234527617 . . . . . . . . . . . 51400 2 39 2 4.316 . 20.5455404339 . . . . . . . . . . . 51400 2 40 1 8.311 . 13.4471691016 . . . . . . . . . . . 51400 2 40 2 4.155 . 23.8072390508 . . . . . . . . . . . 51400 2 41 1 8.356 . 17.3238541943 . . . . . . . . . . . 51400 2 41 2 4.250 . 25.5447044116 . . . . . . . . . . . 51400 2 42 1 7.988 . 11.7173550105 . . . . . . . . . . . 51400 2 42 2 4.461 . 20.4993819548 . . . . . . . . . . . 51400 2 43 1 8.685 . 12.7891599129 . . . . . . . . . . . 51400 2 43 2 4.485 . 23.8413561876 . . . . . . . . . . . 51400 2 44 1 8.487 . 16.2294717750 . . . . . . . . . . . 51400 2 44 2 4.575 . 23.0215414606 . . . . . . . . . . . 51400 2 45 1 8.249 . 15.8787676782 . . . . . . . . . . . 51400 2 45 2 4.563 . 23.7751288045 . . . . . . . . . . . 51400 2 46 1 8.283 . 16.4642779514 . . . . . . . . . . . 51400 2 46 2 4.586 . 39.2587899359 . . . . . . . . . . . 51400 2 47 1 8.192 . 13.1917922986 . . . . . . . . . . . 51400 2 47 2 4.174 . 128.5583884630 . . . . . . . . . . . 51400 2 48 1 8.111 . 12.3264462458 . . . . . . . . . . . 51400 2 48 2 3.887 . 20.9092893183 . . . . . . . . . . . 51400 2 49 1 8.263 . 19.4113964986 . . . . . . . . . . . 51400 2 49 2 3.797 . 25.9521031621 . . . . . . . . . . . 51400 2 50 1 8.227 . 62.9330724979 . . . . . . . . . . . 51400 2 50 2 3.794 . 43.1220539491 . . . . . . . . . . . 51400 2 51 1 8.201 . 64.6627611584 . . . . . . . . . . . 51400 2 51 2 3.798 . 28.8069047510 . . . . . . . . . . . 51400 2 52 1 8.440 . 17.9957861852 . . . . . . . . . . . 51400 2 52 2 3.234 . 29.3367238157 . . . . . . . . . . . 51400 2 53 1 8.440 . 16.8990205835 . . . . . . . . . . . 51400 2 53 2 3.109 . 33.0830864633 . . . . . . . . . . . 51400 2 54 1 8.258 . 16.7025961860 . . . . . . . . . . . 51400 2 54 2 3.052 . 33.6058814116 . . . . . . . . . . . 51400 2 55 1 8.257 . 16.7572839493 . . . . . . . . . . . 51400 2 55 2 2.950 . 53.2543418383 . . . . . . . . . . . 51400 2 56 1 8.220 . 85.5952551469 . . . . . . . . . . . 51400 2 56 2 2.904 . 24.8001480745 . . . . . . . . . . . 51400 2 57 1 8.682 . 18.5564611897 . . . . . . . . . . . 51400 2 57 2 2.907 . 27.5606258148 . . . . . . . . . . . 51400 2 58 1 8.682 . 18.5644887513 . . . . . . . . . . . 51400 2 58 2 2.824 . 30.5117581428 . . . . . . . . . . . 51400 2 59 1 8.488 . 18.4370512111 . . . . . . . . . . . 51400 2 59 2 2.805 . 32.6325395693 . . . . . . . . . . . 51400 2 60 1 8.488 . 16.9776656010 . . . . . . . . . . . 51400 2 60 2 2.684 . 36.0141498874 . . . . . . . . . . . 51400 2 61 1 8.417 . 46.2232013343 . . . . . . . . . . . 51400 2 61 2 2.710 . 65.3272927409 . . . . . . . . . . . 51400 2 62 1 8.281 . 15.4100333400 . . . . . . . . . . . 51400 2 62 2 2.711 . 32.6099620524 . . . . . . . . . . . 51400 2 63 1 8.281 . 15.9215395298 . . . . . . . . . . . 51400 2 63 2 2.796 . 33.5592212099 . . . . . . . . . . . 51400 2 64 1 8.245 . 16.6701096477 . . . . . . . . . . . 51400 2 64 2 2.754 . 37.8037943985 . . . . . . . . . . . 51400 2 65 1 8.245 . 15.4775150296 . . . . . . . . . . . 51400 2 65 2 2.648 . 29.6141764130 . . . . . . . . . . . 51400 2 66 1 8.077 . 15.7705210275 . . . . . . . . . . . 51400 2 66 2 2.738 . 49.6474580733 . . . . . . . . . . . 51400 2 67 1 8.077 . 15.6997781410 . . . . . . . . . . . 51400 2 67 2 2.720 . 50.5314932929 . . . . . . . . . . . 51400 2 68 1 7.991 . 28.0715048514 . . . . . . . . . . . 51400 2 68 2 2.824 . 28.9122664969 . . . . . . . . . . . 51400 2 69 1 8.357 . 17.1591637512 . . . . . . . . . . . 51400 2 69 2 2.291 . 22.6161496005 . . . . . . . . . . . 51400 2 70 1 8.358 . 15.7109414688 . . . . . . . . . . . 51400 2 70 2 2.065 . 29.9508322770 . . . . . . . . . . . 51400 2 71 1 8.249 . 24.7371818883 . . . . . . . . . . . 51400 2 71 2 2.183 . 29.6176884712 . . . . . . . . . . . 51400 2 72 1 8.246 . 18.3423510706 . . . . . . . . . . . 51400 2 72 2 1.949 . 32.3259870613 . . . . . . . . . . . 51400 2 73 1 8.247 . 16.3404779001 . . . . . . . . . . . 51400 2 73 2 1.852 . 31.7766008152 . . . . . . . . . . . 51400 2 74 1 8.113 . 15.9300688140 . . . . . . . . . . . 51400 2 74 2 1.898 . 26.9585586959 . . . . . . . . . . . 51400 2 75 1 8.357 . 16.4623964917 . . . . . . . . . . . 51400 2 75 2 1.906 . 30.7671349458 . . . . . . . . . . . 51400 2 76 1 8.197 . 21.0354725520 . . . . . . . . . . . 51400 2 76 2 1.889 . 45.9231712200 . . . . . . . . . . . 51400 2 77 1 8.198 . 17.6290269653 . . . . . . . . . . . 51400 2 77 2 1.784 . 35.3900069741 . . . . . . . . . . . 51400 2 78 1 8.199 . 16.5568457709 . . . . . . . . . . . 51400 2 78 2 1.669 . 33.1427914526 . . . . . . . . . . . 51400 2 79 1 8.251 . 15.6068340295 . . . . . . . . . . . 51400 2 79 2 1.668 . 31.5483170326 . . . . . . . . . . . 51400 2 80 1 8.250 . 29.5517119494 . . . . . . . . . . . 51400 2 80 2 1.769 . 32.2010581341 . . . . . . . . . . . 51400 2 81 1 8.313 . 15.6270283641 . . . . . . . . . . . 51400 2 81 2 1.281 . 19.4437576063 . . . . . . . . . . . 51400 2 82 1 8.244 . 19.8910433034 . . . . . . . . . . . 51400 2 82 2 1.581 . 53.8619279059 . . . . . . . . . . . 51400 2 83 1 8.199 . 19.6508436091 . . . . . . . . . . . 51400 2 83 2 1.552 . 64.1552687494 . . . . . . . . . . . 51400 2 84 1 8.196 . 18.6014907930 . . . . . . . . . . . 51400 2 84 2 1.521 . 61.0190007823 . . . . . . . . . . . 51400 2 85 1 8.256 . 14.0841059412 . . . . . . . . . . . 51400 2 85 2 1.365 . 29.3708409525 . . . . . . . . . . . 51400 2 86 1 8.113 . 19.3317480360 . . . . . . . . . . . 51400 2 86 2 0.837 . 26.1282077943 . . . . . . . . . . . 51400 2 87 1 8.310 . 33.8879749430 . . . . . . . . . . . 51400 2 87 2 0.824 . 27.5325293493 . . . . . . . . . . . 51400 2 88 1 8.246 . 71.4871919516 . . . . . . . . . . . 51400 2 88 2 0.830 . 27.9921072501 . . . . . . . . . . . 51400 2 89 1 8.440 . 15.3488231829 . . . . . . . . . . . 51400 2 89 2 4.602 . 28.4366334729 . . . . . . . . . . . 51400 2 90 1 6.991 . 14.0938895319 . . . . . . . . . . . 51400 2 90 2 4.485 . 27.6414031533 . . . . . . . . . . . 51400 2 91 1 8.440 . 25.8594099119 . . . . . . . . . . . 51400 2 91 2 8.079 . 21.0259398226 . . . . . . . . . . . 51400 2 92 1 8.487 . 240.6047098970 . . . . . . . . . . . 51400 2 92 2 8.116 . 41.5983224156 . . . . . . . . . . . 51400 2 93 1 8.244 . 67.8939801274 . . . . . . . . . . . 51400 2 93 2 8.080 . 46.8947570332 . . . . . . . . . . . 51400 2 94 1 8.441 . 145.7783860790 . . . . . . . . . . . 51400 2 94 2 8.359 . 24.0136979004 . . . . . . . . . . . 51400 2 95 1 8.198 . 223.9973155740 . . . . . . . . . . . 51400 2 95 2 7.992 . 22.2486377967 . . . . . . . . . . . 51400 2 96 1 8.251 . 326.1800215700 . . . . . . . . . . . 51400 2 96 2 7.993 . 25.6550833834 . . . . . . . . . . . 51400 2 97 1 8.077 . 176.3607616780 . . . . . . . . . . . 51400 2 97 2 7.993 . 22.9239564151 . . . . . . . . . . . 51400 2 98 1 8.110 . 225.7845769020 . . . . . . . . . . . 51400 2 98 2 7.993 . 21.8530295272 . . . . . . . . . . . 51400 2 99 1 8.487 . 178.7751762550 . . . . . . . . . . . 51400 2 99 2 8.313 . 99.7065795391 . . . . . . . . . . . 51400 2 100 1 8.496 . 187.2313343720 . . . . . . . . . . . 51400 2 100 2 8.360 . 24.5849090795 . . . . . . . . . . . 51400 2 101 1 8.198 . 140.0492157200 . . . . . . . . . . . 51400 2 101 2 8.117 . 127.5302334270 . . . . . . . . . . . 51400 2 102 1 8.250 . 135.5747281500 . . . . . . . . . . . 51400 2 102 2 8.116 . 53.2096885270 . . . . . . . . . . . 51400 2 103 1 4.165 . 20.1873104982 . . . . . . . . . . . 51400 2 103 2 7.993 . 18.9164471546 . . . . . . . . . . . 51400 2 104 1 4.468 . 16.6391282772 . . . . . . . . . . . 51400 2 104 2 7.998 . 14.8830991803 . . . . . . . . . . . 51400 2 105 1 4.513 . 29.5890902831 . . . . . . . . . . . 51400 2 105 2 8.106 . 14.5495790825 . . . . . . . . . . . 51400 2 106 1 3.885 . 18.6339773313 . . . . . . . . . . . 51400 2 106 2 8.113 . 19.8521598020 . . . . . . . . . . . 51400 2 107 1 4.311 . 17.7208422009 . . . . . . . . . . . 51400 2 107 2 8.200 . 20.6083811895 . . . . . . . . . . . 51400 2 108 1 4.317 . 16.7600434236 . . . . . . . . . . . 51400 2 108 2 8.248 . 18.7769682720 . . . . . . . . . . . 51400 2 109 1 4.250 . 28.9333388460 . . . . . . . . . . . 51400 2 109 2 8.259 . 23.0669473558 . . . . . . . . . . . 51400 2 110 1 4.149 . 17.6240097393 . . . . . . . . . . . 51400 2 110 2 8.245 . 15.6529925086 . . . . . . . . . . . 51400 2 111 1 4.248 . 16.4148582754 . . . . . . . . . . . 51400 2 111 2 8.355 . 18.2906736428 . . . . . . . . . . . 51400 2 112 1 4.152 . 23.2367804556 . . . . . . . . . . . 51400 2 112 2 8.312 . 18.8867200906 . . . . . . . . . . . 51400 2 113 1 3.882 . 20.0864642557 . . . . . . . . . . . 51400 2 113 2 8.490 . 19.1126206909 . . . . . . . . . . . 51400 2 114 1 3.226 . 14.1375393980 . . . . . . . . . . . 51400 2 114 2 8.287 . 15.6064577376 . . . . . . . . . . . 51400 2 115 1 2.715 . 33.0715468436 . . . . . . . . . . . 51400 2 115 2 8.284 . 17.0536765747 . . . . . . . . . . . 51400 2 116 1 2.688 . 33.4342922827 . . . . . . . . . . . 51400 2 116 2 8.284 . 18.2879141686 . . . . . . . . . . . 51400 2 117 1 2.058 . 23.7726201915 . . . . . . . . . . . 51400 2 117 2 8.359 . 20.0976275836 . . . . . . . . . . . 51400 2 118 1 1.889 . 28.5098849724 . . . . . . . . . . . 51400 2 118 2 8.116 . 19.1550162505 . . . . . . . . . . . 51400 2 119 1 1.892 . 32.4940641320 . . . . . . . . . . . 51400 2 119 2 8.358 . 19.8006078049 . . . . . . . . . . . 51400 2 120 1 3.884 . 23.8804905503 . . . . . . . . . . . 51400 2 120 2 1.899 . 33.1658706922 . . . . . . . . . . . 51400 2 121 1 4.130 . 41.6143775388 . . . . . . . . . . . 51400 2 121 2 1.279 . 20.1777777688 . . . . . . . . . . . 51400 2 122 1 4.231 . 15.6462192535 . . . . . . . . . . . 51400 2 122 2 1.668 . 29.5073094994 . . . . . . . . . . . 51400 2 123 1 4.264 . 10.6259829268 . . . . . . . . . . . 51400 2 123 2 1.665 . 32.4208126325 . . . . . . . . . . . 51400 2 124 1 4.005 . 17.6154804551 . . . . . . . . . . . 51400 2 124 2 1.158 . 16.8684155050 . . . . . . . . . . . 51400 2 125 1 3.883 . 32.6992686750 . . . . . . . . . . . 51400 2 125 2 0.823 . 33.6836484145 . . . . . . . . . . . 51400 2 126 1 4.166 . 12.2370141925 . . . . . . . . . . . 51400 2 126 2 1.797 . 21.8445002431 . . . . . . . . . . . 51400 2 127 1 4.191 . 13.8641005815 . . . . . . . . . . . 51400 2 127 2 1.897 . 23.9677902825 . . . . . . . . . . . 51400 2 128 1 4.270 . 16.9732755282 . . . . . . . . . . . 51400 2 128 2 1.911 . 31.8734332769 . . . . . . . . . . . 51400 2 129 1 2.898 . 19.6354156391 . . . . . . . . . . . 51400 2 129 2 1.588 . 25.1588797328 . . . . . . . . . . . 51400 2 130 1 1.897 . 23.1946357573 . . . . . . . . . . . 51400 2 130 2 2.069 . 25.5477147472 . . . . . . . . . . . 51400 2 131 1 1.947 . 25.0861299560 . . . . . . . . . . . 51400 2 131 2 1.852 . 29.8830997262 . . . . . . . . . . . 51400 2 132 1 1.885 . 26.4984790725 . . . . . . . . . . . 51400 2 132 2 1.797 . 30.2779554117 . . . . . . . . . . . 51400 2 133 1 1.759 . 32.4002420059 . . . . . . . . . . . 51400 2 133 2 1.669 . 30.2307934873 . . . . . . . . . . . 51400 2 134 1 2.061 . 35.1175716028 . . . . . . . . . . . 51400 2 134 2 1.905 . 29.4962716022 . . . . . . . . . . . 51400 2 135 1 3.231 . 18.4744295448 . . . . . . . . . . . 51400 2 135 2 3.108 . 26.9645793671 . . . . . . . . . . . 51400 2 136 1 3.041 . 18.5622309996 . . . . . . . . . . . 51400 2 136 2 2.946 . 31.1800526449 . . . . . . . . . . . 51400 2 137 1 2.904 . 19.3880663978 . . . . . . . . . . . 51400 2 137 2 2.825 . 26.6785974856 . . . . . . . . . . . 51400 2 138 1 2.752 . 20.1602174778 . . . . . . . . . . . 51400 2 138 2 2.648 . 30.0722491460 . . . . . . . . . . . 51400 2 139 1 3.981 . 120.5498923360 . . . . . . . . . . . 51400 2 139 2 3.739 . 18.8045630150 . . . . . . . . . . . 51400 2 140 1 8.257 . 87.2259790247 . . . . . . . . . . . 51400 2 140 2 8.202 . 81.0793754629 . . . . . . . . . . . 51400 2 141 1 8.317 . 179.8721927180 . . . . . . . . . . . 51400 2 141 2 8.250 . 26.3542338252 . . . . . . . . . . . 51400 2 142 1 8.356 . 159.2288163780 . . . . . . . . . . . 51400 2 142 2 8.257 . 32.9717040463 . . . . . . . . . . . 51400 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 7.536 . . 1 . 1 1 7 ASN HD21 . . . . . . . . . . 100 . 51400 2 1 2 1 . . 2.649 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 2 2 1 1 . . 7.533 . . 1 . 1 1 7 ASN HD21 . . . . . . . . . . 100 . 51400 2 2 2 1 . . 2.755 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 2 3 1 1 . . 6.849 . . 1 . 1 1 7 ASN HD22 . . . . . . . . . . 101 . 51400 2 3 2 1 . . 2.646 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 2 4 1 1 . . 6.849 . . 1 . 1 1 7 ASN HD22 . . . . . . . . . . 101 . 51400 2 4 2 1 . . 2.765 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 2 5 1 1 . . 7.534 . . 1 . 1 1 7 ASN HD21 . . . . . . . . . . 100 . 51400 2 5 2 1 . . 6.850 . . 1 . 1 1 7 ASN HD22 . . . . . . . . . . 101 . 51400 2 6 1 1 . . 6.849 . . 1 . 1 1 7 ASN HD22 . . . . . . . . . . 101 . 51400 2 6 2 1 . . 7.535 . . 1 . 1 1 7 ASN HD21 . . . . . . . . . . 100 . 51400 2 7 1 1 . . 8.488 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 7 2 1 . . 1.898 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 2 8 1 1 . . 8.488 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 8 2 1 . . 3.888 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 2 9 1 1 . . 8.682 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 2 9 2 1 . . 3.737 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 2 10 1 1 . . 8.488 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 10 2 1 . . 0.820 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 2 11 1 1 . . 8.245 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 11 2 1 . . 1.282 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 2 12 1 1 . . 8.264 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 12 2 1 . . 2.066 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 2 13 1 1 . . 8.264 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 13 2 1 . . 1.900 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 2 14 1 1 . . 8.263 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 14 2 1 . . 2.299 . . 1 . 1 1 11 GLN HG2 . . . . . . . . . . 19 . 51400 2 15 1 1 . . 8.076 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 15 2 1 . . 2.648 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 2 16 1 1 . . 8.279 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 16 2 1 . . 3.103 . . 1 . 1 1 9 HIS HB3 . . . . . . . . . . 16 . 51400 2 17 1 1 . . 8.281 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 17 2 1 . . 3.244 . . 1 . . . . . . . . . . . . . . . . 14 . 51400 2 18 1 1 . . 8.281 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 18 2 1 . . 4.602 . . 1 . 1 1 9 HIS HA . . . . . . . . . . 13 . 51400 2 19 1 1 . . 8.258 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 2 19 2 1 . . 2.904 . . 1 . 1 1 2 TYR HB2 . . . . . . . . . . 3 . 51400 2 20 1 1 . . 8.257 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 2 20 2 1 . . 2.826 . . 1 . 1 1 2 TYR HB3 . . . . . . . . . . 4 . 51400 2 21 1 1 . . 8.357 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 21 2 1 . . 2.714 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 2 22 1 1 . . 8.357 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 22 2 1 . . 2.797 . . 1 . 1 1 10 ASP HB2 . . . . . . . . . . 29 . 51400 2 23 1 1 . . 8.313 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 23 2 1 . . 2.810 . . 1 . 1 1 5 ASP HB2 . . . . . . . . . . 9 . 51400 2 24 1 1 . . 8.312 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 24 2 1 . . 2.682 . . 1 . . . . . . . . . . . . . . . . 10 . 51400 2 25 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 25 2 1 . . 2.714 . . 1 . 1 1 8 ASP HB3 . . . . . . . . . . 74 . 51400 2 26 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 26 2 1 . . 2.745 . . 1 . 1 1 8 ASP HB2 . . . . . . . . . . 73 . 51400 2 27 1 1 . . 7.989 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 27 2 1 . . 4.173 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 2 28 1 1 . . 8.113 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 28 2 1 . . 4.513 . . 1 . 1 1 3 HIS HA . . . . . . . . . . 35 . 51400 2 29 1 1 . . 8.257 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 2 29 2 1 . . 4.486 . . 1 . 1 1 2 TYR HA . . . . . . . . . . 2 . 51400 2 30 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 30 2 1 . . 4.540 . . 1 . 1 1 8 ASP HA . . . . . . . . . . 72 . 51400 2 31 1 1 . . 8.077 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 31 2 1 . . 4.555 . . 1 . 1 1 7 ASN HA . . . . . . . . . . 49 . 51400 2 32 1 1 . . 8.357 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 32 2 1 . . 4.576 . . 1 . 1 1 10 ASP HA . . . . . . . . . . 27 . 51400 2 33 1 1 . . 8.314 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 33 2 1 . . 4.575 . . 1 . 1 1 5 ASP HA . . . . . . . . . . 7 . 51400 2 34 1 1 . . 8.245 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 34 2 1 . . 4.155 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 2 35 1 1 . . 8.253 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 2 35 2 1 . . 4.261 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 2 36 1 1 . . 8.205 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 2 36 2 1 . . 4.222 . . 1 . 1 1 16 GLN HA . . . . . . . . . . 39 . 51400 2 37 1 1 . . 8.224 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 2 37 2 1 . . 4.234 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 2 38 1 1 . . 8.248 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 2 38 2 1 . . 4.321 . . 1 . 1 1 15 SER HA . . . . . . . . . . 51 . 51400 2 39 1 1 . . 8.198 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 39 2 1 . . 4.316 . . 1 . 1 1 12 SER HA . . . . . . . . . . 32 . 51400 2 40 1 1 . . 8.311 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 40 2 1 . . 4.155 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 2 41 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 41 2 1 . . 4.250 . . 1 . 1 1 11 GLN HA . . . . . . . . . . 18 . 51400 2 42 1 1 . . 7.988 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 42 2 1 . . 4.461 . . 1 . 1 1 18 TYR HA . . . . . . . . . . 76 . 51400 2 43 1 1 . . 8.685 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 2 43 2 1 . . 4.485 . . 1 . 1 1 2 TYR HA . . . . . . . . . . 2 . 51400 2 44 1 1 . . 8.487 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 44 2 1 . . 4.575 . . 1 . 1 1 5 ASP HA . . . . . . . . . . 7 . 51400 2 45 1 1 . . 8.249 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 45 2 1 . . 4.563 . . 1 . 1 1 7 ASN HA . . . . . . . . . . 49 . 51400 2 46 1 1 . . 8.283 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 46 2 1 . . 4.586 . . 1 . 1 1 10 ASP HA . . . . . . . . . . 27 . 51400 2 47 1 2 . . 8.192 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 2 47 2 1 . . 4.174 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 2 48 1 1 . . 8.111 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 48 2 1 . . 3.887 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 2 49 1 1 . . 8.263 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 49 2 1 . . 3.797 . . 1 . 1 1 12 SER HB2 . . . . . . . . . . 33 . 51400 2 50 1 1 . . 8.227 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 2 50 2 1 . . 3.794 . . 1 . 1 1 15 SER HB2 . . . . . . . . . . 52 . 51400 2 51 1 1 . . 8.201 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 51 2 1 . . 3.798 . . 1 . 1 1 12 SER HB2 . . . . . . . . . . 33 . 51400 2 52 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 52 2 1 . . 3.234 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 2 53 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 53 2 1 . . 3.109 . . 1 . 1 1 9 HIS HB3 . . . . . . . . . . 16 . 51400 2 54 1 1 . . 8.258 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 2 54 2 1 . . 3.052 . . 1 . 1 1 3 HIS HB2 . . . . . . . . . . 36 . 51400 2 55 1 1 . . 8.257 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 2 55 2 1 . . 2.950 . . 1 . 1 1 3 HIS HB3 . . . . . . . . . . 37 . 51400 2 56 1 1 . . 8.220 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 2 56 2 1 . . 2.904 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 2 57 1 1 . . 8.682 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 2 57 2 1 . . 2.907 . . 1 . 1 1 2 TYR HB2 . . . . . . . . . . 3 . 51400 2 58 1 1 . . 8.682 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 2 58 2 1 . . 2.824 . . 1 . 1 1 2 TYR HB3 . . . . . . . . . . 4 . 51400 2 59 1 1 . . 8.488 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 59 2 1 . . 2.805 . . 1 . 1 1 5 ASP HB2 . . . . . . . . . . 9 . 51400 2 60 1 1 . . 8.488 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 60 2 1 . . 2.684 . . 1 . . . . . . . . . . . . . . . . 10 . 51400 2 61 1 1 . . 8.417 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 61 2 1 . . 2.710 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 2 62 1 1 . . 8.281 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 62 2 1 . . 2.711 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 2 63 1 1 . . 8.281 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 63 2 1 . . 2.796 . . 1 . 1 1 10 ASP HB2 . . . . . . . . . . 29 . 51400 2 64 1 1 . . 8.245 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 64 2 1 . . 2.754 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 2 65 1 1 . . 8.245 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 65 2 1 . . 2.648 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 2 66 1 1 . . 8.077 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 66 2 1 . . 2.738 . . 1 . 1 1 8 ASP HB2 . . . . . . . . . . 73 . 51400 2 67 1 1 . . 8.077 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 67 2 1 . . 2.720 . . 1 . 1 1 8 ASP HB3 . . . . . . . . . . 74 . 51400 2 68 1 1 . . 7.991 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 68 2 1 . . 2.824 . . 1 . 1 1 18 TYR HB3 . . . . . . . . . . 78 . 51400 2 69 1 1 . . 8.357 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 69 2 1 . . 2.291 . . 1 . 1 1 11 GLN HG2 . . . . . . . . . . 19 . 51400 2 70 1 1 . . 8.358 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 70 2 1 . . 2.065 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 2 71 1 1 . . 8.249 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 2 71 2 1 . . 2.183 . . 1 . 1 1 16 GLN HG2 . . . . . . . . . . 43 . 51400 2 72 1 1 . . 8.246 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 2 72 2 1 . . 1.949 . . 1 . 1 1 16 GLN HB2 . . . . . . . . . . 45 . 51400 2 73 1 1 . . 8.247 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 2 73 2 1 . . 1.852 . . 1 . 1 1 16 GLN HB3 . . . . . . . . . . 47 . 51400 2 74 1 1 . . 8.113 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 74 2 1 . . 1.898 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 2 75 1 1 . . 8.357 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 75 2 1 . . 1.906 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 2 76 1 1 . . 8.197 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 2 76 2 1 . . 1.889 . . 1 . 1 1 17 GLN HB2 . . . . . . . . . . 58 . 51400 2 77 1 1 . . 8.198 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 77 2 1 . . 1.784 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 115 . 51400 2 78 1 1 . . 8.199 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 78 2 2 . . 1.669 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 2 79 1 1 . . 8.251 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 2 79 2 1 . . 1.668 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 2 80 1 1 . . 8.250 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 2 80 2 1 . . 1.769 . . 1 . 1 1 14 LYS HB3 . . . . . . . . . . 111 . 51400 2 81 1 1 . . 8.313 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 81 2 1 . . 1.281 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 2 82 1 1 . . 8.244 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 2 82 2 1 . . 1.581 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 2 83 1 1 . . 8.199 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 83 2 1 . . 1.552 . . 1 . 1 1 13 ARG HG2 . . . . . . . . . . 64 . 51400 2 84 1 1 . . 8.196 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 84 2 1 . . 1.521 . . 1 . 1 1 13 ARG HG3 . . . . . . . . . . 65 . 51400 2 85 1 1 . . 8.256 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 2 85 2 1 . . 1.365 . . 1 . 1 1 14 LYS HG3 . . . . . . . . . . 108 . 51400 2 86 1 1 . . 8.113 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 86 2 1 . . 0.837 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 2 87 1 1 . . 8.310 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 87 2 1 . . 0.824 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 2 88 1 1 . . 8.246 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 88 2 1 . . 0.830 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 2 89 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 89 2 1 . . 4.602 . . 1 . 1 1 9 HIS HA . . . . . . . . . . 13 . 51400 2 90 1 1 . . 6.991 . . 1 . . . . . . . . . . . . . . . . 143 . 51400 2 90 2 1 . . 4.485 . . 1 . 1 1 2 TYR HA . . . . . . . . . . 2 . 51400 2 91 1 1 . . 8.440 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 91 2 1 . . 8.079 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 92 1 1 . . 8.487 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 92 2 1 . . 8.116 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 93 1 1 . . 8.244 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 93 2 1 . . 8.080 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 94 1 1 . . 8.441 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 2 94 2 1 . . 8.359 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 95 1 1 . . 8.198 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 2 95 2 1 . . 7.992 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 96 1 1 . . 8.251 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 2 96 2 1 . . 7.993 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 97 1 1 . . 8.077 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 2 97 2 1 . . 7.993 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 98 1 1 . . 8.110 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 98 2 1 . . 7.993 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 99 1 1 . . 8.487 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 99 2 1 . . 8.313 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 100 1 1 . . 8.496 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 100 2 1 . . 8.360 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 101 1 1 . . 8.198 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 2 101 1 2 . . 8.198 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 101 2 1 . . 8.117 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 102 1 1 . . 8.250 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 2 102 2 1 . . 8.116 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 103 1 1 . . 4.165 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 2 103 2 1 . . 7.993 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 104 1 1 . . 4.468 . . 1 . 1 1 18 TYR HA . . . . . . . . . . 76 . 51400 2 104 2 1 . . 7.998 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 2 105 1 1 . . 4.513 . . 1 . 1 1 3 HIS HA . . . . . . . . . . 35 . 51400 2 105 2 1 . . 8.106 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 106 1 1 . . 3.885 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 2 106 2 1 . . 8.113 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 107 1 1 . . 4.311 . . 1 . 1 1 12 SER HA . . . . . . . . . . 32 . 51400 2 107 2 1 . . 8.200 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 108 1 1 . . 4.317 . . 1 . 1 1 15 SER HA . . . . . . . . . . 51 . 51400 2 108 2 1 . . 8.248 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 2 109 1 1 . . 4.250 . . 1 . 1 1 11 GLN HA . . . . . . . . . . 18 . 51400 2 109 2 1 . . 8.259 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 110 1 1 . . 4.149 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 2 110 2 1 . . 8.245 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 111 1 1 . . 4.248 . . 1 . 1 1 11 GLN HA . . . . . . . . . . 18 . 51400 2 111 2 1 . . 8.355 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 112 1 1 . . 4.152 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 2 112 2 1 . . 8.312 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 113 1 1 . . 3.882 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 2 113 2 1 . . 8.490 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 2 114 1 1 . . 3.226 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 2 114 2 1 . . 8.287 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 115 1 1 . . 2.715 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 2 115 2 1 . . 8.284 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 116 1 1 . . 2.688 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 2 116 2 1 . . 8.284 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 2 117 1 1 . . 2.058 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 2 117 2 1 . . 8.359 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 118 1 1 . . 1.889 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 2 118 2 1 . . 8.116 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 2 119 1 1 . . 1.892 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 2 119 2 1 . . 8.358 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 120 1 1 . . 3.884 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 2 120 2 1 . . 1.899 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 2 121 1 1 . . 4.130 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 2 121 2 1 . . 1.279 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 2 122 1 1 . . 4.231 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 2 122 2 1 . . 1.668 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 2 123 1 1 . . 4.264 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 2 123 2 1 . . 1.665 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 2 124 1 1 . . 4.005 . . 1 . 1 1 1 THR HB . . . . . . . . . . 91 . 51400 2 124 2 1 . . 1.158 . . 1 . 1 1 1 THR HG1 . . . . . . . . . . 103 . 51400 2 125 1 1 . . 3.883 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 2 125 2 1 . . 0.823 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 2 126 1 1 . . 4.166 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 2 126 2 1 . . 1.797 . . 1 . 1 1 17 GLN HB3 . . . . . . . . . . 119 . 51400 2 127 1 1 . . 4.191 . . 1 . 1 1 16 GLN HA . . . . . . . . . . 39 . 51400 2 127 2 1 . . 1.897 . . 1 . 1 1 17 GLN HB2 . . . . . . . . . . 58 . 51400 2 128 1 1 . . 4.270 . . 1 . 1 1 11 GLN HA . . . . . . . . . . 18 . 51400 2 128 2 1 . . 1.911 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 2 129 1 1 . . 2.898 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 2 129 2 1 . . 1.588 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 2 130 1 1 . . 1.897 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 2 130 2 1 . . 2.069 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 2 131 1 1 . . 1.947 . . 1 . 1 1 16 GLN HB2 . . . . . . . . . . 45 . 51400 2 131 2 1 . . 1.852 . . 1 . 1 1 16 GLN HB3 . . . . . . . . . . 47 . 51400 2 132 1 1 . . 1.885 . . 1 . 1 1 17 GLN HB2 . . . . . . . . . . 58 . 51400 2 132 2 1 . . 1.797 . . 1 . 1 1 17 GLN HB3 . . . . . . . . . . 119 . 51400 2 133 1 1 . . 1.759 . . 1 . 1 1 14 LYS HB3 . . . . . . . . . . 111 . 51400 2 133 2 1 . . 1.669 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 2 134 1 1 . . 2.061 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 2 134 2 1 . . 1.905 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 2 135 1 1 . . 3.231 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 2 135 2 1 . . 3.108 . . 1 . 1 1 9 HIS HB3 . . . . . . . . . . 16 . 51400 2 136 1 1 . . 3.041 . . 1 . 1 1 3 HIS HB2 . . . . . . . . . . 36 . 51400 2 136 2 1 . . 2.946 . . 1 . 1 1 3 HIS HB3 . . . . . . . . . . 37 . 51400 2 137 1 1 . . 2.904 . . 1 . 1 1 2 TYR HB2 . . . . . . . . . . 3 . 51400 2 137 2 1 . . 2.825 . . 1 . 1 1 2 TYR HB3 . . . . . . . . . . 4 . 51400 2 138 1 1 . . 2.752 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 2 138 2 1 . . 2.648 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 2 139 1 1 . . 3.981 . . 1 . 1 1 1 THR HB . . . . . . . . . . 91 . 51400 2 139 2 1 . . 3.739 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 2 140 1 1 . . 8.257 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 140 2 1 . . 8.202 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 2 141 1 1 . . 8.317 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 2 141 2 1 . . 8.250 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 2 142 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 2 142 2 1 . . 8.257 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 51400 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'peak list 1 2 3' _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 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC/HMQC' _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 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 9090.90909091 Hz . . . . . . 51400 3 2 . . C 13 13C . folded 29239.76608190 Hz . . . . . . 51400 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 51400 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 51400 3 2 1.0 . . . 51400 3 3 1.0 . . . 51400 3 4 1.0 . . . 51400 3 5 1.0 . . . 51400 3 6 1.0 . . . 51400 3 7 1.0 . . . 51400 3 8 1.0 . . . 51400 3 9 1.0 . . . 51400 3 10 1.0 . . . 51400 3 11 1.0 . . . 51400 3 12 1.0 . . . 51400 3 13 1.0 . . . 51400 3 14 1.0 . . . 51400 3 15 1.0 . . . 51400 3 16 1.0 . . . 51400 3 17 1.0 . . . 51400 3 18 1.0 . . . 51400 3 19 1.0 . . . 51400 3 20 1.0 . . . 51400 3 21 1.0 . . . 51400 3 22 1.0 . . . 51400 3 23 1.0 . . . 51400 3 24 1.0 . . . 51400 3 25 1.0 . . . 51400 3 26 1.0 . . . 51400 3 27 1.0 . . . 51400 3 28 1.0 . . . 51400 3 29 1.0 . . . 51400 3 30 1.0 . . . 51400 3 31 1.0 . . . 51400 3 32 1.0 . . . 51400 3 33 1.0 . . . 51400 3 34 1.0 . . . 51400 3 35 1.0 . . . 51400 3 36 1.0 . . . 51400 3 37 1.0 . . . 51400 3 38 1.0 . . . 51400 3 39 1.0 . . . 51400 3 40 1.0 . . . 51400 3 41 1.0 . . . 51400 3 42 1.0 . . . 51400 3 43 1.0 . . . 51400 3 44 1.0 . . . 51400 3 45 1.0 . . . 51400 3 46 1.0 . . . 51400 3 47 1.0 . . . 51400 3 48 1.0 . . . 51400 3 49 1.0 . . . 51400 3 50 1.0 . . . 51400 3 51 1.0 . . . 51400 3 52 1.0 . . . 51400 3 53 1.0 . . . 51400 3 54 1.0 . . . 51400 3 55 1.0 . . . 51400 3 56 1.0 . . . 51400 3 57 1.0 . . . 51400 3 58 1.0 . . . 51400 3 59 1.0 . . . 51400 3 60 1.0 . . . 51400 3 61 1.0 . . . 51400 3 62 1.0 . . . 51400 3 63 1.0 . . . 51400 3 64 1.0 . . . 51400 3 65 1.0 . . . 51400 3 66 1.0 . . . 51400 3 67 1.0 . . . 51400 3 68 1.0 . . . 51400 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 750819.875 . height 51400 3 1 2263739.375 . volume 51400 3 2 1496865.750 . height 51400 3 2 4929917.500 . volume 51400 3 3 899937.125 . height 51400 3 3 3027937.000 . volume 51400 3 4 751435.250 . height 51400 3 4 2393100.500 . volume 51400 3 5 1250608.750 . height 51400 3 5 3608813.750 . volume 51400 3 6 1094526.500 . height 51400 3 6 3809417.000 . volume 51400 3 7 986375.500 . height 51400 3 7 3386037.125 . volume 51400 3 8 1008226.625 . height 51400 3 8 3828024.125 . volume 51400 3 9 1026822.000 . height 51400 3 9 3285358.125 . volume 51400 3 10 1053669.125 . height 51400 3 10 5871205.750 . volume 51400 3 11 860009.375 . height 51400 3 11 3545815.500 . volume 51400 3 12 1213882.250 . height 51400 3 12 3756598.750 . volume 51400 3 13 780367.875 . height 51400 3 13 3067597.250 . volume 51400 3 14 1405968.000 . height 51400 3 14 6576677.750 . volume 51400 3 15 1737264.125 . height 51400 3 15 3594896.250 . volume 51400 3 16 216120.250 . height 51400 3 16 702250.375 . volume 51400 3 17 300296.625 . height 51400 3 17 753989.875 . volume 51400 3 18 202688.750 . height 51400 3 18 757479.875 . volume 51400 3 19 411654.750 . height 51400 3 19 1249908.250 . volume 51400 3 20 429406.375 . height 51400 3 20 1483221.875 . volume 51400 3 21 1101062.750 . height 51400 3 21 2503803.375 . volume 51400 3 22 1355301.875 . height 51400 3 22 3465131.250 . volume 51400 3 23 2052404.250 . height 51400 3 23 4248077.375 . volume 51400 3 24 845278.750 . height 51400 3 24 2820459.250 . volume 51400 3 25 1631858.250 . height 51400 3 25 3793430.000 . volume 51400 3 26 1281174.875 . height 51400 3 26 4305165.125 . volume 51400 3 27 380174.000 . height 51400 3 27 1560285.500 . volume 51400 3 28 473157.125 . height 51400 3 28 2041335.375 . volume 51400 3 29 994741.625 . height 51400 3 29 2889917.500 . volume 51400 3 30 1747790.875 . height 51400 3 30 4520626.625 . volume 51400 3 31 474680.250 . height 51400 3 31 1597990.750 . volume 51400 3 32 399076.500 . height 51400 3 32 1408261.750 . volume 51400 3 33 387371.500 . height 51400 3 33 1182707.125 . volume 51400 3 34 345615.750 . height 51400 3 34 1168921.375 . volume 51400 3 35 410306.000 . height 51400 3 35 1518414.250 . volume 51400 3 36 391673.500 . height 51400 3 36 1710291.125 . volume 51400 3 37 386726.625 . height 51400 3 37 1200539.625 . volume 51400 3 38 398825.875 . height 51400 3 38 1303899.875 . volume 51400 3 39 469749.875 . height 51400 3 39 2155440.750 . volume 51400 3 40 334212.375 . height 51400 3 40 1539355.625 . volume 51400 3 41 382356.875 . height 51400 3 41 1997163.250 . volume 51400 3 42 990871.500 . height 51400 3 42 3485574.625 . volume 51400 3 43 574454.000 . height 51400 3 43 2422510.375 . volume 51400 3 44 526257.750 . height 51400 3 44 1669996.250 . volume 51400 3 45 443995.375 . height 51400 3 45 2840548.125 . volume 51400 3 46 534970.500 . height 51400 3 46 1705546.875 . volume 51400 3 47 442502.875 . height 51400 3 47 1553051.125 . volume 51400 3 48 660548.125 . height 51400 3 48 2993297.000 . volume 51400 3 49 419002.000 . height 51400 3 49 1995777.625 . volume 51400 3 50 516948.875 . height 51400 3 50 4299516.500 . volume 51400 3 51 405691.750 . height 51400 3 51 1927883.500 . volume 51400 3 52 768024.125 . height 51400 3 52 3349625.250 . volume 51400 3 53 597823.625 . height 51400 3 53 3153281.625 . volume 51400 3 54 467218.500 . height 51400 3 54 3133127.875 . volume 51400 3 55 1585650.000 . height 51400 3 55 6425581.375 . volume 51400 3 56 491249.125 . height 51400 3 56 3568715.125 . volume 51400 3 57 272700.750 . height 51400 3 57 2688663.000 . volume 51400 3 58 14904.875 . height 51400 3 58 138683.125 . volume 51400 3 59 -10202.875 . height 51400 3 59 -4696.625 . volume 51400 3 60 -4038.750 . height 51400 3 60 -7129.750 . volume 51400 3 61 -17082.375 . height 51400 3 61 -30695.750 . volume 51400 3 62 5871.500 . height 51400 3 62 -25002.750 . volume 51400 3 63 -21620.500 . height 51400 3 63 -70718.125 . volume 51400 3 64 -12802.250 . height 51400 3 64 43007.125 . volume 51400 3 65 -13343.750 . height 51400 3 65 -67576.125 . volume 51400 3 66 12326.000 . height 51400 3 66 61425.500 . volume 51400 3 67 2781.625 . height 51400 3 67 27373.375 . volume 51400 3 68 982432.750 . height 51400 3 68 3653582.375 . volume 51400 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.155 . 22.78685569760 . . . . . . . . . . . 51400 3 1 2 52.974 . 46.89595852680 . . . . . . . . . . . 51400 3 2 1 4.262 . 25.82181583750 . . . . . . . . . . . 51400 3 2 2 56.178 . 35.65473166130 . . . . . . . . . . . 51400 3 3 1 4.173 . 53.48866636100 . . . . . . . . . . . 51400 3 3 2 55.845 . 37.01413584030 . . . . . . . . . . . 51400 3 4 1 4.224 . 55.81053820520 . . . . . . . . . . . 51400 3 4 2 55.861 . 30.62145054690 . . . . . . . . . . . 51400 3 5 1 4.315 . 15.47878438780 . . . . . . . . . . . 51400 3 5 2 58.736 . 82.89228405870 . . . . . . . . . . . 51400 3 6 1 4.323 . 20.30946991660 . . . . . . . . . . . 51400 3 6 2 58.464 . 42.51797993980 . . . . . . . . . . . 51400 3 7 1 4.459 . 24.87626942720 . . . . . . . . . . . 51400 3 7 2 57.664 . 43.11054073580 . . . . . . . . . . . 51400 3 8 1 4.482 . 28.93372015520 . . . . . . . . . . . 51400 3 8 2 58.177 . 50.74411804910 . . . . . . . . . . . 51400 3 9 1 4.513 . 24.37288110910 . . . . . . . . . . . 51400 3 9 2 54.901 . 37.78446487520 . . . . . . . . . . . 51400 3 10 1 4.541 . 26.30949020390 . . . . . . . . . . . 51400 3 10 2 53.402 . 55.75822807890 . . . . . . . . . . . 51400 3 11 1 4.603 . 66.29228591920 . . . . . . . . . . . 51400 3 11 2 55.649 . 48.33030421830 . . . . . . . . . . . 51400 3 12 1 3.984 . 20.47961408440 . . . . . . . . . . . 51400 3 12 2 69.138 . 35.44559255680 . . . . . . . . . . . 51400 3 13 1 3.888 . 21.65490930730 . . . . . . . . . . . 51400 3 13 2 62.244 . 55.81051285500 . . . . . . . . . . . 51400 3 14 1 3.789 . 39.96166315950 . . . . . . . . . . . 51400 3 14 2 63.737 . 54.69161864610 . . . . . . . . . . . 51400 3 15 1 3.733 . 14.36255194920 . . . . . . . . . . . 51400 3 15 2 61.380 . 31.47543522350 . . . . . . . . . . . 51400 3 16 1 3.246 . 33.50648013030 . . . . . . . . . . . 51400 3 16 2 28.453 . 36.55402981050 . . . . . . . . . . . 51400 3 17 1 3.227 . 28.75598994170 . . . . . . . . . . . 51400 3 17 2 28.458 . 35.48219190010 . . . . . . . . . . . 51400 3 18 1 3.108 . 34.20873121780 . . . . . . . . . . . 51400 3 18 2 28.470 . 44.24860602930 . . . . . . . . . . . 51400 3 19 1 3.040 . 28.98357131260 . . . . . . . . . . . 51400 3 19 2 29.566 . 33.79862210900 . . . . . . . . . . . 51400 3 20 1 2.946 . 27.71182493730 . . . . . . . . . . . 51400 3 20 2 29.568 . 34.45566746230 . . . . . . . . . . . 51400 3 21 1 2.283 . 21.76382324910 . . . . . . . . . . . 51400 3 21 2 33.803 . 29.61932567130 . . . . . . . . . . . 51400 3 22 1 1.271 . 14.75594260480 . . . . . . . . . . . 51400 3 22 2 19.188 . 35.86038511400 . . . . . . . . . . . 51400 3 23 1 1.145 . 13.66571946580 . . . . . . . . . . . 51400 3 23 2 21.468 . 31.25235351210 . . . . . . . . . . . 51400 3 24 1 4.231 . 21.99519764290 . . . . . . . . . . . 51400 3 24 2 56.503 . 36.34837635780 . . . . . . . . . . . 51400 3 25 1 3.088 . 19.91933042350 . . . . . . . . . . . 51400 3 25 2 43.367 . 29.01630792000 . . . . . . . . . . . 51400 3 26 1 2.894 . 23.14123240380 . . . . . . . . . . . 51400 3 26 2 42.207 . 39.33035142240 . . . . . . . . . . . 51400 3 27 1 1.321 . 57.45833570310 . . . . . . . . . . . 51400 3 27 2 24.760 . 51.27393711380 . . . . . . . . . . . 51400 3 28 1 1.522 . 51.58565261150 . . . . . . . . . . . 51400 3 28 2 27.118 . 41.33634399950 . . . . . . . . . . . 51400 3 29 1 1.578 . 23.20029518820 . . . . . . . . . . . 51400 3 29 2 29.087 . 31.51552021850 . . . . . . . . . . . 51400 3 30 1 0.830 . 16.01956107400 . . . . . . . . . . . 51400 3 30 2 20.669 . 33.50234171100 . . . . . . . . . . . 51400 3 31 1 1.751 . 29.91990609600 . . . . . . . . . . . 51400 3 31 2 33.007 . 36.03466770110 . . . . . . . . . . . 51400 3 32 1 1.658 . 32.96624530450 . . . . . . . . . . . 51400 3 32 2 33.006 . 39.91245526320 . . . . . . . . . . . 51400 3 33 1 1.774 . 29.64084798640 . . . . . . . . . . . 51400 3 33 2 30.712 . 30.95084463640 . . . . . . . . . . . 51400 3 34 1 1.655 . 30.02448515460 . . . . . . . . . . . 51400 3 34 2 30.704 . 35.91789836770 . . . . . . . . . . . 51400 3 35 1 1.791 . 27.42951566520 . . . . . . . . . . . 51400 3 35 2 29.711 . 40.14599392990 . . . . . . . . . . . 51400 3 36 1 1.885 . 29.76655960080 . . . . . . . . . . . 51400 3 36 2 29.705 . 45.97226081540 . . . . . . . . . . . 51400 3 37 1 2.057 . 32.92181275110 . . . . . . . . . . . 51400 3 37 2 29.265 . 32.82961092500 . . . . . . . . . . . 51400 3 38 1 1.896 . 31.52652220290 . . . . . . . . . . . 51400 3 38 2 29.258 . 31.55386238770 . . . . . . . . . . . 51400 3 39 1 1.889 . 29.08544106920 . . . . . . . . . . . 51400 3 39 2 32.919 . 51.28265124320 . . . . . . . . . . . 51400 3 40 1 1.946 . 31.95567564530 . . . . . . . . . . . 51400 3 40 2 29.520 . 51.10836865610 . . . . . . . . . . . 51400 3 41 1 1.852 . 63.78889083860 . . . . . . . . . . . 51400 3 41 2 29.500 . 51.43601991980 . . . . . . . . . . . 51400 3 42 1 2.176 . 53.05571989580 . . . . . . . . . . . 51400 3 42 2 33.778 . 33.81082189010 . . . . . . . . . . . 51400 3 43 1 2.133 . 65.62850692060 . . . . . . . . . . . 51400 3 43 2 33.763 . 40.55207235770 . . . . . . . . . . . 51400 3 44 1 3.049 . 29.44577823990 . . . . . . . . . . . 51400 3 44 2 38.850 . 42.43432429800 . . . . . . . . . . . 51400 3 45 1 2.829 . 62.16060031540 . . . . . . . . . . . 51400 3 45 2 38.852 . 67.86563940220 . . . . . . . . . . . 51400 3 46 1 2.898 . 23.47989515820 . . . . . . . . . . . 51400 3 46 2 38.964 . 37.06642061650 . . . . . . . . . . . 51400 3 47 1 2.637 . 29.44848754190 . . . . . . . . . . . 51400 3 47 2 38.662 . 33.67836712400 . . . . . . . . . . . 51400 3 48 1 2.753 . 57.22641944890 . . . . . . . . . . . 51400 3 48 2 38.648 . 37.79840748210 . . . . . . . . . . . 51400 3 49 1 2.675 . 32.71157091310 . . . . . . . . . . . 51400 3 49 2 39.115 . 57.37208483510 . . . . . . . . . . . 51400 3 50 1 2.807 . 31.84405240150 . . . . . . . . . . . 51400 3 50 2 39.111 . 89.49410845660 . . . . . . . . . . . 51400 3 51 1 2.707 . 32.93427554040 . . . . . . . . . . . 51400 3 51 2 38.908 . 96.25278718290 . . . . . . . . . . . 51400 3 52 1 2.734 . 53.79319190980 . . . . . . . . . . . 51400 3 52 2 38.646 . 35.70004513390 . . . . . . . . . . . 51400 3 53 1 2.713 . 59.68104709280 . . . . . . . . . . . 51400 3 53 2 38.646 . 43.64210262630 . . . . . . . . . . . 51400 3 54 1 2.797 . 59.50873548330 . . . . . . . . . . . 51400 3 54 2 38.884 . 88.67323747160 . . . . . . . . . . . 51400 3 55 1 4.565 . 30.09492700750 . . . . . . . . . . . 51400 3 55 2 53.242 . 40.00308220850 . . . . . . . . . . . 51400 3 56 1 2.829 . 48.39192737230 . . . . . . . . . . . 51400 3 56 2 38.974 . 64.15516312360 . . . . . . . . . . . 51400 3 57 1 2.190 . 79.24762639130 . . . . . . . . . . . 51400 3 57 2 33.676 . 66.27095373050 . . . . . . . . . . . 51400 3 65 1 3.055 . 6.98620622808 . . . . . . . . . . . 51400 3 65 2 57.659 . 81.88318787960 . . . . . . . . . . . 51400 3 66 1 2.830 . 45.44041373510 . . . . . . . . . . . 51400 3 66 2 57.659 . 200.57311532100 . . . . . . . . . . . 51400 3 67 1 8.223 . 66.70992482790 . . . . . . . . . . . 51400 3 67 2 63.732 . 213.00992073400 . . . . . . . . . . . 51400 3 68 1 3.763 . 47.25998098200 . . . . . . . . . . . 51400 3 68 2 63.784 . 35.06739934290 . . . . . . . . . . . 51400 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 4.155 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 3 1 2 1 . . 52.974 . . 1 . 1 1 6 ALA CA . . . . . . . . . . 79 . 51400 3 2 1 1 . . 4.262 . . 1 . 1 1 13 ARG HA . . . . . . . . . . 63 . 51400 3 2 2 1 . . 56.178 . . 1 . 1 1 13 ARG CA . . . . . . . . . . 82 . 51400 3 3 1 1 . . 4.173 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 3 3 2 2 . . 55.845 . . 1 . 1 1 17 GLN CA . . . . . . . . . . 118 . 51400 3 4 1 1 . . 4.224 . . 1 . 1 1 16 GLN HA . . . . . . . . . . 39 . 51400 3 4 2 1 . . 55.861 . . 1 . 1 1 16 GLN CA . . . . . . . . . . 83 . 51400 3 5 1 1 . . 4.315 . . 1 . 1 1 12 SER HA . . . . . . . . . . 32 . 51400 3 5 2 1 . . 58.736 . . 1 . 1 1 12 SER CA . . . . . . . . . . 84 . 51400 3 6 1 1 . . 4.323 . . 1 . 1 1 15 SER HA . . . . . . . . . . 51 . 51400 3 6 2 1 . . 58.464 . . 1 . 1 1 15 SER CA . . . . . . . . . . 85 . 51400 3 7 1 1 . . 4.459 . . 1 . 1 1 18 TYR HA . . . . . . . . . . 76 . 51400 3 7 2 1 . . 57.664 . . 1 . 1 1 18 TYR CA . . . . . . . . . . 86 . 51400 3 8 1 1 . . 4.482 . . 1 . 1 1 2 TYR HA . . . . . . . . . . 2 . 51400 3 8 2 1 . . 58.177 . . 1 . 1 1 2 TYR CA . . . . . . . . . . 87 . 51400 3 9 1 1 . . 4.513 . . 1 . 1 1 3 HIS HA . . . . . . . . . . 35 . 51400 3 9 2 1 . . 54.901 . . 1 . 1 1 3 HIS CA . . . . . . . . . . 88 . 51400 3 10 1 1 . . 4.541 . . 1 . 1 1 8 ASP HA . . . . . . . . . . 72 . 51400 3 10 2 1 . . 53.402 . . 1 . 1 1 8 ASP CA . . . . . . . . . . 89 . 51400 3 11 1 1 . . 4.603 . . 1 . 1 1 9 HIS HA . . . . . . . . . . 13 . 51400 3 11 2 1 . . 55.649 . . 1 . 1 1 9 HIS CA . . . . . . . . . . 90 . 51400 3 12 1 1 . . 3.984 . . 1 . 1 1 1 THR HB . . . . . . . . . . 91 . 51400 3 12 2 1 . . 69.138 . . 1 . 1 1 1 THR CB . . . . . . . . . . 92 . 51400 3 13 1 1 . . 3.888 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 3 13 2 1 . . 62.244 . . 1 . 1 1 4 VAL CA . . . . . . . . . . 93 . 51400 3 14 1 1 . . 3.789 . . 1 . 1 1 12 SER HB2 . . . . . . . . . . 33 . 51400 3 14 2 1 . . 63.737 . . 1 . 1 1 12 SER CB . . . . . . . . . . 95 . 51400 3 15 1 2 . . 3.733 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 3 15 2 2 . . 61.380 . . 1 . 1 1 1 THR CA . . . . . . . . . . 183 . 51400 3 16 1 1 . . 3.246 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 3 16 2 1 . . 28.453 . . 1 . 1 1 9 HIS CB . . . . . . . . . . 96 . 51400 3 17 1 1 . . 3.227 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 3 17 2 1 . . 28.458 . . 1 . 1 1 9 HIS CB . . . . . . . . . . 96 . 51400 3 18 1 1 . . 3.108 . . 1 . 1 1 9 HIS HB3 . . . . . . . . . . 16 . 51400 3 18 2 1 . . 28.470 . . 1 . 1 1 9 HIS CB . . . . . . . . . . 96 . 51400 3 19 1 1 . . 3.040 . . 1 . 1 1 3 HIS HB2 . . . . . . . . . . 36 . 51400 3 19 2 1 . . 29.566 . . 1 . 1 1 3 HIS CB . . . . . . . . . . 97 . 51400 3 20 1 1 . . 2.946 . . 1 . 1 1 3 HIS HB3 . . . . . . . . . . 37 . 51400 3 20 2 1 . . 29.568 . . 1 . 1 1 3 HIS CB . . . . . . . . . . 97 . 51400 3 21 1 1 . . 2.283 . . 1 . 1 1 11 GLN HG2 . . . . . . . . . . 19 . 51400 3 21 2 1 . . 33.803 . . 1 . 1 1 11 GLN CG . . . . . . . . . . 98 . 51400 3 22 1 1 . . 1.271 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 3 22 2 1 . . 19.188 . . 1 . 1 1 6 ALA CB . . . . . . . . . . 99 . 51400 3 23 1 1 . . 1.145 . . 1 . 1 1 1 THR HG1 . . . . . . . . . . 103 . 51400 3 23 2 1 . . 21.468 . . 1 . 1 1 1 THR CG2 . . . . . . . . . . 104 . 51400 3 24 1 1 . . 4.231 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 3 24 2 1 . . 56.503 . . 1 . 1 1 14 LYS CA . . . . . . . . . . 117 . 51400 3 25 1 1 . . 3.088 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 3 25 2 1 . . 43.367 . . 1 . 1 1 13 ARG CD . . . . . . . . . . 120 . 51400 3 26 1 1 . . 2.894 . . 1 . 1 1 14 LYS HE2 . . . . . . . . . . 106 . 51400 3 26 2 1 . . 42.207 . . 1 . 1 1 14 LYS CE . . . . . . . . . . 121 . 51400 3 27 1 1 . . 1.321 . . 1 . 1 1 14 LYS HG2 . . . . . . . . . . 107 . 51400 3 27 2 1 . . 24.760 . . 1 . 1 1 14 LYS CG . . . . . . . . . . 122 . 51400 3 28 1 1 . . 1.522 . . 1 . 1 1 13 ARG HG3 . . . . . . . . . . 65 . 51400 3 28 2 1 . . 27.118 . . 1 . 1 1 13 ARG CG . . . . . . . . . . 123 . 51400 3 29 1 1 . . 1.578 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 3 29 2 1 . . 29.087 . . 1 . 1 1 14 LYS CD . . . . . . . . . . 124 . 51400 3 30 1 1 . . 0.830 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 3 30 2 1 . . 20.669 . . 1 . 1 1 4 VAL CG1 . . . . . . . . . . 126 . 51400 3 31 1 1 . . 1.751 . . 1 . 1 1 14 LYS HB3 . . . . . . . . . . 111 . 51400 3 31 2 1 . . 33.007 . . 1 . 1 1 14 LYS CB . . . . . . . . . . 127 . 51400 3 32 1 1 . . 1.658 . . 1 . 1 1 14 LYS HB2 . . . . . . . . . . 110 . 51400 3 32 2 1 . . 33.006 . . 1 . 1 1 14 LYS CB . . . . . . . . . . 127 . 51400 3 33 1 1 . . 1.774 . . 1 . 1 1 13 ARG HB3 . . . . . . . . . . 115 . 51400 3 33 2 1 . . 30.712 . . 1 . 1 1 13 ARG CB . . . . . . . . . . 128 . 51400 3 34 1 1 . . 1.655 . . 1 . 1 1 13 ARG HB2 . . . . . . . . . . 114 . 51400 3 34 2 1 . . 30.704 . . 1 . 1 1 13 ARG CB . . . . . . . . . . 128 . 51400 3 35 1 1 . . 1.791 . . 1 . 1 1 17 GLN HB3 . . . . . . . . . . 119 . 51400 3 35 2 1 . . 29.711 . . 1 . 1 1 17 GLN CB . . . . . . . . . . 129 . 51400 3 36 1 1 . . 1.885 . . 1 . 1 1 17 GLN HB2 . . . . . . . . . . 58 . 51400 3 36 2 1 . . 29.705 . . 1 . 1 1 17 GLN CB . . . . . . . . . . 129 . 51400 3 37 1 1 . . 2.057 . . 1 . 1 1 11 GLN HB2 . . . . . . . . . . 20 . 51400 3 37 2 1 . . 29.265 . . 1 . 1 1 11 GLN CB . . . . . . . . . . 130 . 51400 3 38 1 1 . . 1.896 . . 1 . 1 1 11 GLN HB3 . . . . . . . . . . 22 . 51400 3 38 2 1 . . 29.258 . . 1 . 1 1 11 GLN CB . . . . . . . . . . 130 . 51400 3 39 1 1 . . 1.889 . . 1 . 1 1 4 VAL HB . . . . . . . . . . 105 . 51400 3 39 2 1 . . 32.919 . . 1 . 1 1 4 VAL CB . . . . . . . . . . 131 . 51400 3 40 1 1 . . 1.946 . . 1 . 1 1 16 GLN HB2 . . . . . . . . . . 45 . 51400 3 40 2 1 . . 29.520 . . 1 . 1 1 16 GLN CB . . . . . . . . . . 132 . 51400 3 41 1 1 . . 1.852 . . 1 . 1 1 16 GLN HB3 . . . . . . . . . . 47 . 51400 3 41 2 1 . . 29.500 . . 1 . 1 1 16 GLN CB . . . . . . . . . . 132 . 51400 3 42 1 1 . . 2.176 . . 1 . 1 1 17 GLN HG2 . . . . . . . . . . 57 . 51400 3 42 2 1 . . 33.778 . . 1 . 1 1 17 GLN CG . . . . . . . . . . 133 . 51400 3 43 1 1 . . 2.133 . . 1 . 1 1 17 GLN HG2 . . . . . . . . . . 57 . 51400 3 43 2 1 . . 33.763 . . 1 . 1 1 17 GLN CG . . . . . . . . . . 133 . 51400 3 44 1 1 . . 3.049 . . 1 . 1 1 18 TYR HB2 . . . . . . . . . . 77 . 51400 3 44 2 1 . . 38.850 . . 1 . 1 1 18 TYR CB . . . . . . . . . . 134 . 51400 3 45 1 1 . . 2.829 . . 1 . 1 1 18 TYR HB3 . . . . . . . . . . 78 . 51400 3 45 2 1 . . 38.852 . . 1 . 1 1 18 TYR CB . . . . . . . . . . 134 . 51400 3 46 1 1 . . 2.898 . . 1 . 1 1 2 TYR HB2 . . . . . . . . . . 3 . 51400 3 46 2 1 . . 38.964 . . 1 . 1 1 2 TYR CB . . . . . . . . . . 135 . 51400 3 47 1 1 . . 2.637 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 3 47 2 1 . . 38.662 . . 1 . 1 1 7 ASN CB . . . . . . . . . . 136 . 51400 3 48 1 1 . . 2.753 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 3 48 2 1 . . 38.648 . . 1 . 1 1 7 ASN CB . . . . . . . . . . 136 . 51400 3 49 1 1 . . 2.675 . . 1 . 1 1 5 ASP HB3 . . . . . . . . . . 11 . 51400 3 49 2 1 . . 39.115 . . 1 . 1 1 5 ASP CB . . . . . . . . . . 137 . 51400 3 50 1 1 . . 2.807 . . 1 . 1 1 5 ASP HB2 . . . . . . . . . . 9 . 51400 3 50 2 1 . . 39.111 . . 1 . 1 1 5 ASP CB . . . . . . . . . . 137 . 51400 3 51 1 1 . . 2.707 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 3 51 2 1 . . 38.908 . . 1 . 1 1 10 ASP CB . . . . . . . . . . 138 . 51400 3 52 1 1 . . 2.734 . . 1 . 1 1 8 ASP HB2 . . . . . . . . . . 73 . 51400 3 52 2 1 . . 38.646 . . 1 . 1 1 8 ASP CB . . . . . . . . . . 140 . 51400 3 53 1 1 . . 2.713 . . 1 . 1 1 8 ASP HB3 . . . . . . . . . . 74 . 51400 3 53 2 1 . . 38.646 . . 1 . 1 1 8 ASP CB . . . . . . . . . . 140 . 51400 3 54 1 1 . . 2.797 . . 1 . 1 1 10 ASP HB2 . . . . . . . . . . 29 . 51400 3 54 2 1 . . 38.884 . . 1 . 1 1 10 ASP CB . . . . . . . . . . 138 . 51400 3 55 1 1 . . 4.565 . . 1 . 1 1 5 ASP HA . . . . . . . . . . 7 . 51400 3 55 2 1 . . 53.242 . . 1 . 1 1 5 ASP CA . . . . . . . . . . 141 . 51400 3 56 1 1 . . 2.829 . . 1 . 1 1 2 TYR HB3 . . . . . . . . . . 4 . 51400 3 56 2 1 . . 38.974 . . 1 . 1 1 2 TYR CB . . . . . . . . . . 135 . 51400 3 57 1 1 . . 2.190 . . 1 . 1 1 16 GLN HG2 . . . . . . . . . . 43 . 51400 3 57 2 1 . . 33.676 . . 1 . 1 1 16 GLN CG . . . . . . . . . . 142 . 51400 3 65 1 1 . . 3.055 . . 1 . 1 1 18 TYR HB2 . . . . . . . . . . 77 . 51400 3 65 2 1 . . 57.659 . . 1 . 1 1 18 TYR CA . . . . . . . . . . 86 . 51400 3 66 1 1 . . 2.830 . . 1 . 1 1 18 TYR HB3 . . . . . . . . . . 78 . 51400 3 66 2 1 . . 57.659 . . 1 . 1 1 18 TYR CA . . . . . . . . . . 86 . 51400 3 67 1 1 . . 8.223 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 3 67 2 1 . . 63.732 . . 1 . 1 1 15 SER CB . . . . . . . . . . 188 . 51400 3 68 1 1 . . 3.763 . . 1 . 1 1 15 SER HB3 . . . . . . . . . . 53 . 51400 3 68 2 1 . . 63.784 . . 1 . 1 1 15 SER CB . . . . . . . . . . 188 . 51400 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 51400 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 'peak list 1 2 3 4' _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 2 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_2 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC/HMQC' _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 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 9090.90909091 Hz . . . . . . 51400 4 2 . . N 15 15N . folded 2483.85494287 Hz . . . . . . 51400 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 51400 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 51400 4 2 1.0 . . . 51400 4 3 1.0 . . . 51400 4 4 1.0 . . . 51400 4 5 1.0 . . . 51400 4 6 1.0 . . . 51400 4 7 1.0 . . . 51400 4 8 1.0 . . . 51400 4 9 1.0 . . . 51400 4 10 1.0 . . . 51400 4 11 1.0 . . . 51400 4 12 1.0 . . . 51400 4 13 1.0 . . . 51400 4 14 1.0 . . . 51400 4 15 1.0 . . . 51400 4 16 1.0 . . . 51400 4 17 1.0 . . . 51400 4 18 1.0 . . . 51400 4 19 1.0 . . . 51400 4 20 1.0 . . . 51400 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 215656.500 . height 51400 4 1 1238124.625 . volume 51400 4 2 235478.000 . height 51400 4 2 1368323.750 . volume 51400 4 3 224246.625 . height 51400 4 3 1275683.125 . volume 51400 4 4 169249.250 . height 51400 4 4 1044298.500 . volume 51400 4 5 211845.250 . height 51400 4 5 1235107.250 . volume 51400 4 6 172953.500 . height 51400 4 6 1068379.750 . volume 51400 4 7 192871.625 . height 51400 4 7 1095905.500 . volume 51400 4 8 221136.750 . height 51400 4 8 1273620.875 . volume 51400 4 9 208743.500 . height 51400 4 9 1255427.000 . volume 51400 4 10 176781.250 . height 51400 4 10 1031624.875 . volume 51400 4 11 217665.000 . height 51400 4 11 1329304.375 . volume 51400 4 12 223470.500 . height 51400 4 12 1421110.750 . volume 51400 4 13 210187.750 . height 51400 4 13 1254065.125 . volume 51400 4 14 236558.250 . height 51400 4 14 1445763.000 . volume 51400 4 15 213459.375 . height 51400 4 15 1287000.625 . volume 51400 4 16 221270.125 . height 51400 4 16 1343454.875 . volume 51400 4 17 210934.000 . height 51400 4 17 1346438.250 . volume 51400 4 18 183900.500 . height 51400 4 18 1065474.625 . volume 51400 4 19 276815.250 . height 51400 4 19 1340390.000 . volume 51400 4 20 252355.125 . height 51400 4 20 1275281.500 . volume 51400 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.678 . 13.49625262350 . . . . . . . . . . . 51400 4 1 2 125.237 . 6.04418635191 . . . . . . . . . . . 51400 4 2 1 8.308 . 12.12480393320 . . . . . . . . . . . 51400 4 2 2 125.399 . 6.11162280420 . . . . . . . . . . . 51400 4 3 1 8.486 . 14.09974965180 . . . . . . . . . . . 51400 4 3 2 123.883 . 5.81811508372 . . . . . . . . . . . 51400 4 4 1 8.438 . 14.86715945330 . . . . . . . . . . . 51400 4 4 2 118.728 . 6.28913390477 . . . . . . . . . . . 51400 4 5 1 8.355 . 13.32814043220 . . . . . . . . . . . 51400 4 5 2 121.044 . 6.20496788252 . . . . . . . . . . . 51400 4 6 1 8.279 . 15.12887802990 . . . . . . . . . . . 51400 4 6 2 119.686 . 6.16151541546 . . . . . . . . . . . 51400 4 7 1 8.076 . 13.66951248860 . . . . . . . . . . . 51400 4 7 2 119.183 . 5.96394363589 . . . . . . . . . . . 51400 4 8 1 7.985 . 15.59311693360 . . . . . . . . . . . 51400 4 8 2 123.258 . 5.87444783915 . . . . . . . . . . . 51400 4 9 1 8.111 . 15.16233791000 . . . . . . . . . . . 51400 4 9 2 122.655 . 5.97142012511 . . . . . . . . . . . 51400 4 10 1 8.196 . 14.24930312420 . . . . . . . . . . . 51400 4 10 2 122.797 . 6.41741861589 . . . . . . . . . . . 51400 4 11 1 8.197 . 14.68793912370 . . . . . . . . . . . 51400 4 11 2 121.414 . 6.53652427093 . . . . . . . . . . . 51400 4 12 1 8.256 . 16.17182384840 . . . . . . . . . . . 51400 4 12 2 122.896 . 6.49270168064 . . . . . . . . . . . 51400 4 13 1 8.245 . 14.77395946330 . . . . . . . . . . . 51400 4 13 2 121.848 . 6.32392548828 . . . . . . . . . . . 51400 4 14 1 8.221 . 15.08878035980 . . . . . . . . . . . 51400 4 14 2 116.773 . 6.22947004027 . . . . . . . . . . . 51400 4 15 1 8.243 . 24.45754679770 . . . . . . . . . . . 51400 4 15 2 116.719 . 5.86793367032 . . . . . . . . . . . 51400 4 16 1 8.262 . 15.49327915370 . . . . . . . . . . . 51400 4 16 2 116.666 . 6.12213430391 . . . . . . . . . . . 51400 4 17 1 8.249 . 13.81080258980 . . . . . . . . . . . 51400 4 17 2 122.621 . 7.62935011646 . . . . . . . . . . . 51400 4 18 1 7.070 . 15.30213789510 . . . . . . . . . . . 51400 4 18 2 114.302 . 5.91560554220 . . . . . . . . . . . 51400 4 19 1 7.531 . 11.70743595470 . . . . . . . . . . . 51400 4 19 2 112.866 . 5.33480817148 . . . . . . . . . . . 51400 4 20 1 6.846 . 11.98215918110 . . . . . . . . . . . 51400 4 20 2 112.865 . 5.98474456135 . . . . . . . . . . . 51400 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 8.678 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 4 1 2 1 . . 125.237 . . 1 . 1 1 2 TYR N . . . . . . . . . . 144 . 51400 4 2 1 1 . . 8.308 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 4 2 2 1 . . 125.399 . . 1 . 1 1 6 ALA N . . . . . . . . . . 145 . 51400 4 3 1 1 . . 8.486 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 4 3 2 1 . . 123.883 . . 1 . 1 1 5 ASP N . . . . . . . . . . 146 . 51400 4 4 1 1 . . 8.438 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 4 4 2 1 . . 118.728 . . 1 . 1 1 9 HIS N . . . . . . . . . . 147 . 51400 4 5 1 1 . . 8.355 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 4 5 2 1 . . 121.044 . . 1 . 1 1 11 GLN N . . . . . . . . . . 148 . 51400 4 6 1 1 . . 8.279 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 4 6 2 1 . . 119.686 . . 1 . 1 1 10 ASP N . . . . . . . . . . 149 . 51400 4 7 1 1 . . 8.076 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 4 7 2 1 . . 119.183 . . 1 . 1 1 8 ASP N . . . . . . . . . . 150 . 51400 4 8 1 1 . . 7.985 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 4 8 2 1 . . 123.258 . . 1 . 1 1 18 TYR N . . . . . . . . . . 151 . 51400 4 9 1 1 . . 8.111 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 4 9 2 1 . . 122.655 . . 1 . 1 1 4 VAL N . . . . . . . . . . 152 . 51400 4 10 1 1 . . 8.196 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 4 10 2 1 . . 122.797 . . 1 . 1 1 13 ARG N . . . . . . . . . . 153 . 51400 4 11 1 1 . . 8.197 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 4 11 2 1 . . 121.414 . . 1 . 1 1 17 GLN N . . . . . . . . . . 154 . 51400 4 12 1 1 . . 8.256 . . 1 . 1 1 3 HIS H . . . . . . . . . . 34 . 51400 4 12 2 1 . . 122.896 . . 1 . 1 1 3 HIS N . . . . . . . . . . 159 . 51400 4 13 1 1 . . 8.245 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 4 13 2 1 . . 121.848 . . 1 . 1 1 16 GLN N . . . . . . . . . . 161 . 51400 4 14 1 1 . . 8.221 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 4 14 2 1 . . 116.773 . . 1 . 1 1 15 SER N . . . . . . . . . . 157 . 51400 4 15 1 1 . . 8.243 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 4 15 2 1 . . 116.719 . . 1 . 1 1 7 ASN N . . . . . . . . . . 156 . 51400 4 16 1 1 . . 8.262 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 4 16 2 1 . . 116.666 . . 1 . 1 1 12 SER N . . . . . . . . . . 155 . 51400 4 17 1 1 . . 8.249 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 4 17 2 1 . . 122.621 . . 1 . 1 1 14 LYS N . . . . . . . . . . 160 . 51400 4 18 1 1 . . 7.070 . . 1 . 1 1 13 ARG HE . . . . . . . . . . 162 . 51400 4 18 2 1 . . 114.302 . . 1 . 1 1 13 ARG NE . . . . . . . . . . 163 . 51400 4 19 1 1 . . 7.531 . . 1 . 1 1 7 ASN HD21 . . . . . . . . . . 100 . 51400 4 19 2 1 . . 112.866 . . 1 . 1 1 7 ASN ND2 . . . . . . . . . . 165 . 51400 4 20 1 1 . . 6.846 . . 1 . 1 1 7 ASN HD22 . . . . . . . . . . 101 . 51400 4 20 2 1 . . 112.865 . . 1 . 1 1 7 ASN ND2 . . . . . . . . . . 165 . 51400 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 51400 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name 'peak list 1 2 3 4 5' _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 5 _Spectral_peak_list.Experiment_name 'HMBC 13C (H_[C].Jmultibond)' _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 'Default list' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . 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 1H . folded 9090.90909091 Hz . . . . . . 51400 5 2 . . C 13 13C . folded 35211.26760560 Hz . . . . . . 51400 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 51400 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Type _Peak.Restraint _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 1.0 . . . 51400 5 2 1.0 . . . 51400 5 3 1.0 . . . 51400 5 4 1.0 . . . 51400 5 5 1.0 . . . 51400 5 6 1.0 . . . 51400 5 7 1.0 . . . 51400 5 8 1.0 . . . 51400 5 9 1.0 . . . 51400 5 10 1.0 . . . 51400 5 11 1.0 . . . 51400 5 12 1.0 . . . 51400 5 13 1.0 . . . 51400 5 14 1.0 . . . 51400 5 15 1.0 . . . 51400 5 16 1.0 . . . 51400 5 17 1.0 . . . 51400 5 18 1.0 . . . 51400 5 19 1.0 . . . 51400 5 20 1.0 . . . 51400 5 21 1.0 . . . 51400 5 22 1.0 . . . 51400 5 23 1.0 . . . 51400 5 24 1.0 . . . 51400 5 25 1.0 . . . 51400 5 26 1.0 . . . 51400 5 27 1.0 . . . 51400 5 28 1.0 . . . 51400 5 29 1.0 . . . 51400 5 30 1.0 . . . 51400 5 31 1.0 . . . 51400 5 32 1.0 . . . 51400 5 33 1.0 . . . 51400 5 34 1.0 . . . 51400 5 35 1.0 . . . 51400 5 36 1.0 . . . 51400 5 37 1.0 . . . 51400 5 38 1.0 . . . 51400 5 39 1.0 . . . 51400 5 40 1.0 . . . 51400 5 41 1.0 . . . 51400 5 42 1.0 . . . 51400 5 43 1.0 . . . 51400 5 44 1.0 . . . 51400 5 45 1.0 . . . 51400 5 46 1.0 . . . 51400 5 47 1.0 . . . 51400 5 48 1.0 . . . 51400 5 49 1.0 . . . 51400 5 50 1.0 . . . 51400 5 51 1.0 . . . 51400 5 52 1.0 . . . 51400 5 53 1.0 . . . 51400 5 54 1.0 . . . 51400 5 55 1.0 . . . 51400 5 56 1.0 . . . 51400 5 57 1.0 . . . 51400 5 58 1.0 . . . 51400 5 59 1.0 . . . 51400 5 60 1.0 . . . 51400 5 61 1.0 . . . 51400 5 62 1.0 . . . 51400 5 63 1.0 . . . 51400 5 64 1.0 . . . 51400 5 65 1.0 . . . 51400 5 66 1.0 . . . 51400 5 67 1.0 . . . 51400 5 68 1.0 . . . 51400 5 69 1.0 . . . 51400 5 70 1.0 . . . 51400 5 71 1.0 . . . 51400 5 72 1.0 . . . 51400 5 73 1.0 . . . 51400 5 74 1.0 . . . 51400 5 75 1.0 . . . 51400 5 76 1.0 . . . 51400 5 77 1.0 . . . 51400 5 78 1.0 . . . 51400 5 79 1.0 . . . 51400 5 80 1.0 . . . 51400 5 81 1.0 . . . 51400 5 82 1.0 . . . 51400 5 83 1.0 . . . 51400 5 84 1.0 . . . 51400 5 85 1.0 . . . 51400 5 86 1.0 . . . 51400 5 87 1.0 . . . 51400 5 88 1.0 . . . 51400 5 89 1.0 . . . 51400 5 90 1.0 . . . 51400 5 91 1.0 . . . 51400 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2227075.000 . height 51400 5 1 12264655.125 . volume 51400 5 2 216678.625 . height 51400 5 2 1354613.875 . volume 51400 5 3 305783.875 . height 51400 5 3 2062078.125 . volume 51400 5 4 783040.500 . height 51400 5 4 4588570.625 . volume 51400 5 5 274706.750 . height 51400 5 5 1820654.875 . volume 51400 5 6 326542.750 . height 51400 5 6 2016092.125 . volume 51400 5 7 333808.125 . height 51400 5 7 1980729.625 . volume 51400 5 8 336437.375 . height 51400 5 8 2065913.500 . volume 51400 5 9 324666.500 . height 51400 5 9 1974541.875 . volume 51400 5 10 260042.250 . height 51400 5 10 1514574.375 . volume 51400 5 11 75152.000 . height 51400 5 11 461934.125 . volume 51400 5 12 121169.500 . height 51400 5 12 905885.625 . volume 51400 5 13 464578.625 . height 51400 5 13 2730226.125 . volume 51400 5 14 221688.875 . height 51400 5 14 1760535.375 . volume 51400 5 15 221501.750 . height 51400 5 15 1225966.000 . volume 51400 5 16 187981.750 . height 51400 5 16 1432858.500 . volume 51400 5 17 157126.875 . height 51400 5 17 1243089.250 . volume 51400 5 18 396769.625 . height 51400 5 18 2484417.500 . volume 51400 5 19 110906.500 . height 51400 5 19 715819.500 . volume 51400 5 20 375440.375 . height 51400 5 20 2147889.625 . volume 51400 5 21 390913.250 . height 51400 5 21 2534113.750 . volume 51400 5 22 253432.250 . height 51400 5 22 1718683.000 . volume 51400 5 23 116812.625 . height 51400 5 23 956155.625 . volume 51400 5 24 64771.250 . height 51400 5 24 1150166.250 . volume 51400 5 25 211468.250 . height 51400 5 25 973218.000 . volume 51400 5 26 306005.500 . height 51400 5 26 2176093.125 . volume 51400 5 27 222873.500 . height 51400 5 27 1587788.125 . volume 51400 5 28 194080.125 . height 51400 5 28 1253597.250 . volume 51400 5 29 213727.875 . height 51400 5 29 1475979.875 . volume 51400 5 30 278646.125 . height 51400 5 30 1934238.625 . volume 51400 5 31 218383.250 . height 51400 5 31 815011.000 . volume 51400 5 32 130292.250 . height 51400 5 32 812960.250 . volume 51400 5 33 114271.500 . height 51400 5 33 606465.375 . volume 51400 5 34 102912.625 . height 51400 5 34 583709.125 . volume 51400 5 35 334270.375 . height 51400 5 35 2051591.875 . volume 51400 5 36 128535.375 . height 51400 5 36 694465.375 . volume 51400 5 37 109822.125 . height 51400 5 37 630015.250 . volume 51400 5 38 471637.250 . height 51400 5 38 2822218.875 . volume 51400 5 39 211612.625 . height 51400 5 39 1288372.750 . volume 51400 5 40 169856.750 . height 51400 5 40 1104463.125 . volume 51400 5 41 204120.875 . height 51400 5 41 1522724.125 . volume 51400 5 42 184452.625 . height 51400 5 42 1114109.250 . volume 51400 5 43 280056.375 . height 51400 5 43 1869843.250 . volume 51400 5 44 246282.125 . height 51400 5 44 1835881.750 . volume 51400 5 45 328059.125 . height 51400 5 45 2175766.000 . volume 51400 5 46 309364.000 . height 51400 5 46 2272234.125 . volume 51400 5 47 144305.375 . height 51400 5 47 733618.500 . volume 51400 5 48 404677.000 . height 51400 5 48 2694628.125 . volume 51400 5 49 171690.125 . height 51400 5 49 1108113.000 . volume 51400 5 50 385945.750 . height 51400 5 50 2205726.750 . volume 51400 5 51 390943.125 . height 51400 5 51 2429898.875 . volume 51400 5 52 847404.500 . height 51400 5 52 4963509.750 . volume 51400 5 53 3260473.750 . height 51400 5 53 16821131.500 . volume 51400 5 54 3597977.500 . height 51400 5 54 17152406.750 . volume 51400 5 55 238235.125 . height 51400 5 55 1505642.750 . volume 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988055.250 . volume 51400 5 88 165377.875 . height 51400 5 88 992376.125 . volume 51400 5 89 128326.500 . height 51400 5 89 973594.625 . volume 51400 5 90 114885.250 . height 51400 5 90 715184.625 . volume 51400 5 91 71833.250 . height 51400 5 91 505610.500 . volume 51400 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.275 . 13.60828226260 . . . . . . . . . . . 51400 5 1 2 177.442 . 69.33080058700 . . . . . . . . . . . 51400 5 2 1 4.148 . 15.52700996400 . . . . . . . . . . . 51400 5 2 2 177.465 . 83.33920383120 . . . . . . . . . . . 51400 5 3 1 8.242 . 16.03270118890 . . . . . . . . . . . 51400 5 3 2 177.428 . 84.65591031060 . . . . . . . . . . . 51400 5 4 1 3.734 . 11.82068477980 . . . . . . . . . . . 51400 5 4 2 170.305 . 71.37288929710 . . . . . . . . . . . 51400 5 5 1 8.679 . 11.35929064320 . . . . . . . . . . . 51400 5 5 2 170.325 . 87.25574318790 . . . . . . . . . . . 51400 5 6 1 8.485 . 13.29901543530 . . . . . . . . . . . 51400 5 6 2 175.467 . 75.53681941100 . . . . . . . . . . . 51400 5 7 1 3.886 . 15.05559140990 . . . . . . . . . . . 51400 5 7 2 175.456 . 74.84685367260 . . . . . . . . . . . 51400 5 8 1 8.356 . 12.02726906000 . . . . . . . . . . . 51400 5 8 2 175.529 . 79.07794394960 . . . . . . . . . . . 51400 5 9 1 8.311 . 10.94463196670 . . . . . . . . . . . 51400 5 9 2 175.173 . 76.37422269500 . . . . . . . . . . . 51400 5 10 1 4.514 . 8.12573866411 . . . . . . . . . . . 51400 5 10 2 173.213 . 80.30256754920 . . . . . . . . . . . 51400 5 11 1 3.041 . 30.90663389730 . . . . . . . . . . . 51400 5 11 2 173.202 . 81.41490775100 . . . . . . . . . . . 51400 5 12 1 2.954 . 30.81126646560 . . . . . . . . . . . 51400 5 12 2 173.186 . 70.84872521150 . . . . . . . . . . . 51400 5 13 1 8.112 . 12.47741959310 . . . . . . . . . . . 51400 5 13 2 173.221 . 69.42209643380 . . . . . . . . . . . 51400 5 14 1 2.660 . 15.72370529170 . . . . . . . . . . . 51400 5 14 2 175.171 . 135.38701853300 . . . . . . . . . . . 51400 5 15 1 2.683 . 11.56980341130 . . . . . . . . . . . 51400 5 15 2 175.139 . 71.05440321100 . . . . . . . . . . . 51400 5 16 1 2.821 . 9.64782454751 . . . . . . . . . . . 51400 5 16 2 175.163 . 177.06409726300 . . . . . . . . . . . 51400 5 17 1 2.799 . 8.06830146096 . . . . . . . . . . . 51400 5 17 2 175.153 . 160.55791310900 . . . . . . . . . . . 51400 5 18 1 8.219 . 12.36484809360 . . . . . . . . . . . 51400 5 18 2 176.621 . 77.49338385090 . . . . . . . . . . . 51400 5 19 1 4.239 . 24.13229508830 . . . . . . . . . . . 51400 5 19 2 176.603 . 107.26579897800 . . . . . . . . . . . 51400 5 21 1 8.243 . 13.77842643040 . . . . . . . . . . . 51400 5 21 2 174.283 . 82.33468717250 . . . . . . . . . . . 51400 5 22 1 4.324 . 14.49530774900 . . . . . . . . . . . 51400 5 22 2 174.254 . 88.09944273720 . . . . . . . . . . . 51400 5 23 1 3.760 . 26.71155062590 . . . . . . . . . . . 51400 5 23 2 174.260 . 102.28335437600 . . . . . . . . . . . 51400 5 24 1 3.793 . 24.69366247000 . . . . . . . . . . . 51400 5 24 2 174.248 . 156.22293445400 . . . . . . . . . . . 51400 5 25 1 4.538 . 6.01410865784 . . . . . . . . . . . 51400 5 25 2 175.362 . 55.82058933420 . . . . . . . . . . . 51400 5 26 1 2.711 . 12.97972419050 . . . . . . . . . . . 51400 5 26 2 175.396 . 91.21032248080 . . . . . . . . . . . 51400 5 27 1 2.736 . 9.95939428156 . . . . . . . . . . . 51400 5 27 2 175.393 . 99.29210367340 . . . . . . . . . . . 51400 5 28 1 8.437 . 16.72303134740 . . . . . . . . . . . 51400 5 28 2 175.444 . 76.65807932200 . . . . . . . . . . . 51400 5 29 1 2.791 . 11.42458482220 . . . . . . . . . . . 51400 5 29 2 175.514 . 99.25694952550 . . . . . . . . . . . 51400 5 30 1 2.715 . 13.64567063070 . . . . . . . . . . . 51400 5 30 2 175.517 . 86.60198097500 . . . . . . . . . . . 51400 5 31 1 4.577 . 5.73396682739 . . . . . . . . . . . 51400 5 31 2 175.538 . 65.23193188120 . . . . . . . . . . . 51400 5 32 1 3.104 . 11.31187785760 . . . . . . . . . . . 51400 5 32 2 174.293 . 74.17577673010 . . . . . . . . . . . 51400 5 33 1 3.227 . 6.05041330511 . . . . . . . . . . . 51400 5 33 2 174.373 . 81.42487683770 . . . . . . . . . . . 51400 5 34 1 3.251 . 6.10893422907 . . . . . . . . . . . 51400 5 34 2 174.265 . 82.99159751810 . . . . . . . . . . . 51400 5 35 1 8.278 . 12.12602311910 . . . . . . . . . . . 51400 5 35 2 174.313 . 77.95091246220 . . . . . . . . . . . 51400 5 36 1 4.173 . 22.85675569010 . . . . . . . . . . . 51400 5 36 2 174.916 . 62.59956829980 . . . . . . . . . . . 51400 5 37 1 1.803 . 21.60072326660 . . . . . . . . . . . 51400 5 37 2 174.896 . 67.68957410060 . . . . . . . . . . . 51400 5 38 1 7.983 . 14.01223919610 . . . . . . . . . . . 51400 5 38 2 174.954 . 75.95552105300 . . . . . . . . . . . 51400 5 39 1 2.750 . 10.98676161330 . . . . . . . . . . . 51400 5 39 2 174.939 . 79.75059495850 . . . . . . . . . . . 51400 5 40 1 2.769 . 11.62128015000 . . . . . . . . . . . 51400 5 40 2 174.958 . 90.79791710410 . . . . . . . . . . . 51400 5 41 1 2.654 . 14.93042165580 . . . . . . . . . . . 51400 5 41 2 174.962 . 147.44803939100 . . . . . . . . . . . 51400 5 42 1 4.560 . 7.67816196788 . . . . . . . . . . . 51400 5 42 2 174.978 . 76.21839012900 . . . . . . . . . . . 51400 5 43 1 8.076 . 14.34372230010 . . . . . . . . . . . 51400 5 43 2 174.984 . 82.16416332080 . . . . . . . . . . . 51400 5 44 1 4.315 . 15.94478433780 . . . . . . . . . . . 51400 5 44 2 174.631 . 108.03184458900 . . . . . . . . . . . 51400 5 45 1 3.791 . 20.63729546290 . . . . . . . . . . . 51400 5 45 2 174.631 . 81.09694635360 . . . . . . . . . . . 51400 5 46 1 8.194 . 13.52808692240 . . . . . . . . . . . 51400 5 46 2 174.632 . 90.96686688950 . . . . . . . . . . . 51400 5 47 1 4.223 . 7.03226436268 . . . . . . . . . . . 51400 5 47 2 175.229 . 66.81754135750 . . . . . . . . . . . 51400 5 48 1 8.197 . 13.95249908620 . . . . . . . . . . . 51400 5 48 2 175.238 . 78.81927238380 . . . . . . . . . . . 51400 5 49 1 4.258 . 10.12520356610 . . . . . . . . . . . 51400 5 49 2 176.119 . 88.60734147090 . . . . . . . . . . . 51400 5 50 1 8.263 . 9.22896645286 . . . . . . . . . . . 51400 5 50 2 176.100 . 77.44143966220 . . . . . . . . . . . 51400 5 51 1 8.255 . 14.85442573370 . . . . . . . . . . . 51400 5 51 2 174.738 . 83.56665641490 . . . . . . . . . . . 51400 5 52 1 3.733 . 11.79846850310 . . . . . . . . . . . 51400 5 52 2 69.045 . 73.39556452260 . . . . . . . . . . . 51400 5 53 1 1.150 . 12.11274753920 . . . . . . . . . . . 51400 5 53 2 69.052 . 64.30585619430 . . . . . . . . . . . 51400 5 54 1 1.152 . 11.72640106890 . . . . . . . . . . . 51400 5 54 2 61.293 . 54.75442174460 . . . . . . . . . . . 51400 5 55 1 4.150 . 17.47391440650 . . . . . . . . . . . 51400 5 55 2 19.084 . 78.45146555300 . . . . . . . . . . . 51400 5 56 1 3.882 . 16.84156331150 . . . . . . . . . . . 51400 5 56 2 20.532 . 85.11291423310 . . . . . . . . . . . 51400 5 57 1 3.733 . 10.13495705340 . . . . . . . . . . . 51400 5 57 2 21.378 . 81.21342726160 . . . . . . . . . . . 51400 5 58 1 3.092 . 16.78791913120 . . . . . . . . . . . 51400 5 58 2 27.013 . 81.64577081170 . . . . . . . . . . . 51400 5 59 1 3.091 . 13.77571712840 . . . . . . . . . . . 51400 5 59 2 30.623 . 80.10108705980 . . . . . . . . . . . 51400 5 60 1 3.885 . 14.78737050840 . . . . . . . . . . . 51400 5 60 2 32.821 . 75.62654119140 . . . . . . . . . . . 51400 5 61 1 1.577 . 19.99681646170 . . . . . . . . . . . 51400 5 61 2 42.114 . 73.49210725700 . . . . . . . . . . . 51400 5 62 1 0.836 . 11.97565685620 . . . . . . . . . . . 51400 5 62 2 32.820 . 75.73777521160 . . . . . . . . . . . 51400 5 63 1 0.813 . 12.27638938210 . . . . . . . . . . . 51400 5 63 2 32.824 . 76.29814282270 . . . . . . . . . . . 51400 5 64 1 1.277 . 13.73995434150 . . . . . . . . . . . 51400 5 64 2 52.899 . 65.32165366160 . . . . . . . . . . . 51400 5 65 1 1.585 . 23.15098589120 . . . . . . . . . . . 51400 5 65 2 24.700 . 78.30665145120 . . . . . . . . . . . 51400 5 66 1 2.737 . 12.38963820720 . . . . . . . . . . . 51400 5 66 2 53.400 . 83.99217901100 . . . . . . . . . . . 51400 5 67 1 2.818 . 8.39233398438 . . . . . . . . . . . 51400 5 67 2 53.125 . 82.41181642240 . . . . . . . . . . . 51400 5 68 1 2.795 . 11.80334524670 . . . . . . . . . . . 51400 5 68 2 53.114 . 92.24238530010 . . . . . . . . . . . 51400 5 69 1 2.675 . 7.24413178184 . . . . . . . . . . . 51400 5 69 2 53.117 . 77.62245728940 . . . . . . . . . . . 51400 5 70 1 2.656 . 37.64520991930 . . . . . . . . . . . 51400 5 70 2 53.110 . 84.95550760080 . . . . . . . . . . . 51400 5 71 1 2.786 . 10.12032682250 . . . . . . . . . . . 51400 5 71 2 53.667 . 149.78185505900 . . . . . . . . . . . 51400 5 72 1 2.628 . 24.72834153610 . . . . . . . . . . . 51400 5 72 2 53.174 . 91.77016540310 . . . . . . . . . . . 51400 5 73 1 2.644 . 33.58450802890 . . . . . . . . . . . 51400 5 73 2 53.187 . 83.12959066580 . . . . . . . . . . . 51400 5 74 1 2.750 . 20.58365128260 . . . . . . . . . . . 51400 5 74 2 53.216 . 87.13821290240 . . . . . . . . . . . 51400 5 75 1 2.807 . 9.42295247858 . . . . . . . . . . . 51400 5 75 2 53.681 . 85.04365531490 . . . . . . . . . . . 51400 5 76 1 2.707 . 9.15202227506 . . . . . . . . . . . 51400 5 76 2 53.690 . 172.19236199300 . . . . . . . . . . . 51400 5 77 1 8.445 . 7.25754282691 . . . . . . . . . . . 51400 5 77 2 55.458 . 74.93605076430 . . . . . . . . . . . 51400 5 78 1 8.493 . 7.28531317277 . . . . . . . . . . . 51400 5 78 2 53.043 . 85.11921049840 . . . . . . . . . . . 51400 5 79 1 8.309 . 6.94001262838 . . . . . . . . . . . 51400 5 79 2 52.998 . 81.15256336370 . . . . . . . . . . . 51400 5 80 1 8.283 . 7.82121311535 . . . . . . . . . . . 51400 5 80 2 53.647 . 83.58502052200 . . . . . . . . . . . 51400 5 81 1 8.244 . 9.23113389449 . . . . . . . . . . . 51400 5 81 2 55.812 . 82.32786621850 . . . . . . . . . . . 51400 5 83 1 6.847 . 13.56249505820 . . . . . . . . . . . 51400 5 83 2 38.619 . 68.50546514480 . . . . . . . . . . . 51400 5 84 1 2.911 . 24.03963695870 . . . . . . . . . . . 51400 5 84 2 174.733 . 75.05620449360 . . . . . . . . . . . 51400 5 87 1 4.466 . 8.03524797613 . . . . . . . . . . . 51400 5 87 2 178.368 . 84.37047961730 . . . . . . . . . . . 51400 5 88 1 3.049 . 8.74562696977 . . . . . . . . . . . 51400 5 88 2 178.447 . 79.50897577780 . . . . . . . . . . . 51400 5 89 1 3.065 . 12.41456378590 . . . . . . . . . . . 51400 5 89 2 178.428 . 86.07519344550 . . . . . . . . . . . 51400 5 90 1 8.261 . 9.49908386577 . . . . . . . . . . . 51400 5 90 2 63.621 . 84.77921217260 . . . . . . . . . . . 51400 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1 . . 1.275 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 5 1 2 1 . . 177.442 . . 1 . 1 1 6 ALA C . . . . . . . . . . 166 . 51400 5 2 1 1 . . 4.148 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 5 2 2 1 . . 177.465 . . 1 . 1 1 6 ALA C . . . . . . . . . . 166 . 51400 5 3 1 1 . . 8.242 . . 1 . 1 1 7 ASN H . . . . . . . . . . 48 . 51400 5 3 2 1 . . 177.428 . . 1 . 1 1 6 ALA C . . . . . . . . . . 166 . 51400 5 4 1 1 . . 3.734 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 5 4 2 1 . . 170.305 . . 1 . 1 1 1 THR C . . . . . . . . . . 167 . 51400 5 5 1 1 . . 8.679 . . 1 . 1 1 2 TYR H . . . . . . . . . . 1 . 51400 5 5 2 1 . . 170.325 . . 1 . 1 1 1 THR C . . . . . . . . . . 167 . 51400 5 6 1 1 . . 8.485 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 5 6 2 1 . . 175.467 . . 1 . 1 1 4 VAL C . . . . . . . . . . 168 . 51400 5 7 1 1 . . 3.886 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 5 7 2 1 . . 175.456 . . 1 . 1 1 4 VAL C . . . . . . . . . . 168 . 51400 5 8 1 1 . . 8.356 . . 1 . 1 1 11 GLN H . . . . . . . . . . 17 . 51400 5 8 2 1 . . 175.529 . . 1 . 1 1 10 ASP C . . . . . . . . . . 174 . 51400 5 9 1 1 . . 8.311 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 5 9 2 1 . . 175.173 . . 1 . 1 1 5 ASP C . . . . . . . . . . 170 . 51400 5 10 1 1 . . 4.514 . . 1 . 1 1 3 HIS HA . . . . . . . . . . 35 . 51400 5 10 2 1 . . 173.213 . . 1 . 1 1 3 HIS C . . . . . . . . . . 169 . 51400 5 11 1 1 . . 3.041 . . 1 . 1 1 3 HIS HB2 . . . . . . . . . . 36 . 51400 5 11 2 1 . . 173.202 . . 1 . 1 1 3 HIS C . . . . . . . . . . 169 . 51400 5 12 1 1 . . 2.954 . . 1 . 1 1 3 HIS HB3 . . . . . . . . . . 37 . 51400 5 12 2 1 . . 173.186 . . 1 . 1 1 3 HIS C . . . . . . . . . . 169 . 51400 5 13 1 1 . . 8.112 . . 1 . 1 1 4 VAL H . . . . . . . . . . 66 . 51400 5 13 2 1 . . 173.221 . . 1 . 1 1 3 HIS C . . . . . . . . . . 169 . 51400 5 14 1 1 . . 2.660 . . 1 . 1 1 5 ASP HB3 . . . . . . . . . . 11 . 51400 5 14 2 1 . . 175.171 . . 1 . 1 1 5 ASP C . . . . . . . . . . 170 . 51400 5 15 1 1 . . 2.683 . . 1 . . . . . . . . . . . . . . . . 10 . 51400 5 15 2 1 . . 175.139 . . 1 . 1 1 5 ASP C . . . . . . . . . . 170 . 51400 5 16 1 2 . . 2.821 . . 1 . . . . . . . . . . . . . . . . 8 . 51400 5 16 2 1 . . 175.163 . . 1 . 1 1 5 ASP C . . . . . . . . . . 170 . 51400 5 17 1 1 . . 2.799 . . 1 . 1 1 5 ASP HB2 . . . . . . . . . . 9 . 51400 5 17 2 1 . . 175.153 . . 1 . 1 1 5 ASP C . . . . . . . . . . 170 . 51400 5 18 1 1 . . 8.219 . . 1 . 1 1 15 SER H . . . . . . . . . . 50 . 51400 5 18 2 1 . . 176.621 . . 1 . 1 1 14 LYS C . . . . . . . . . . 171 . 51400 5 19 1 1 . . 4.239 . . 1 . 1 1 14 LYS HA . . . . . . . . . . 112 . 51400 5 19 2 1 . . 176.603 . . 1 . 1 1 14 LYS C . . . . . . . . . . 171 . 51400 5 21 1 1 . . 8.243 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 5 21 2 1 . . 174.283 . . 1 . 1 1 15 SER C . . . . . . . . . . 172 . 51400 5 22 1 1 . . 4.324 . . 1 . 1 1 15 SER HA . . . . . . . . . . 51 . 51400 5 22 2 1 . . 174.254 . . 1 . 1 1 15 SER C . . . . . . . . . . 172 . 51400 5 23 1 1 . . 3.760 . . 1 . 1 1 15 SER HB3 . . . . . . . . . . 53 . 51400 5 23 2 1 . . 174.260 . . 1 . 1 1 15 SER C . . . . . . . . . . 172 . 51400 5 24 1 2 . . 3.793 . . 1 . 1 1 15 SER HB2 . . . . . . . . . . 52 . 51400 5 24 2 1 . . 174.248 . . 1 . 1 1 15 SER C . . . . . . . . . . 172 . 51400 5 25 1 1 . . 4.538 . . 1 . 1 1 8 ASP HA . . . . . . . . . . 72 . 51400 5 25 2 1 . . 175.362 . . 1 . 1 1 8 ASP C . . . . . . . . . . 173 . 51400 5 26 1 1 . . 2.711 . . 1 . 1 1 8 ASP HB3 . . . . . . . . . . 74 . 51400 5 26 2 1 . . 175.396 . . 1 . 1 1 8 ASP C . . . . . . . . . . 173 . 51400 5 27 1 1 . . 2.736 . . 1 . 1 1 8 ASP HB2 . . . . . . . . . . 73 . 51400 5 27 2 1 . . 175.393 . . 1 . 1 1 8 ASP C . . . . . . . . . . 173 . 51400 5 28 1 1 . . 8.437 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 5 28 2 1 . . 175.444 . . 1 . 1 1 8 ASP C . . . . . . . . . . 173 . 51400 5 29 1 1 . . 2.791 . . 1 . 1 1 10 ASP HB2 . . . . . . . . . . 29 . 51400 5 29 2 1 . . 175.514 . . 1 . 1 1 10 ASP C . . . . . . . . . . 174 . 51400 5 30 1 1 . . 2.715 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 5 30 2 1 . . 175.517 . . 1 . 1 1 10 ASP C . . . . . . . . . . 174 . 51400 5 31 1 1 . . 4.577 . . 1 . 1 1 10 ASP HA . . . . . . . . . . 27 . 51400 5 31 2 1 . . 175.538 . . 1 . 1 1 10 ASP C . . . . . . . . . . 174 . 51400 5 32 1 1 . . 3.104 . . 1 . 1 1 9 HIS HB3 . . . . . . . . . . 16 . 51400 5 32 2 1 . . 174.293 . . 1 . 1 1 9 HIS C . . . . . . . . . . 175 . 51400 5 33 1 1 . . 3.227 . . 1 . 1 1 9 HIS HB2 . . . . . . . . . . 15 . 51400 5 33 2 1 . . 174.373 . . 1 . 1 1 9 HIS C . . . . . . . . . . 175 . 51400 5 34 1 1 . . 3.251 . . 1 . . . . . . . . . . . . . . . . 14 . 51400 5 34 2 1 . . 174.265 . . 1 . 1 1 9 HIS C . . . . . . . . . . 175 . 51400 5 35 1 1 . . 8.278 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 5 35 2 1 . . 174.313 . . 1 . 1 1 9 HIS C . . . . . . . . . . 175 . 51400 5 36 1 1 . . 4.173 . . 1 . 1 1 17 GLN HA . . . . . . . . . . 55 . 51400 5 36 2 1 . . 174.916 . . 1 . 1 1 17 GLN C . . . . . . . . . . 176 . 51400 5 37 1 1 . . 1.803 . . 1 . 1 1 17 GLN HB3 . . . . . . . . . . 119 . 51400 5 37 2 1 . . 174.896 . . 1 . 1 1 17 GLN C . . . . . . . . . . 176 . 51400 5 38 1 1 . . 7.983 . . 1 . 1 1 18 TYR H . . . . . . . . . . 75 . 51400 5 38 2 1 . . 174.954 . . 1 . 1 1 17 GLN C . . . . . . . . . . 176 . 51400 5 39 1 1 . . 2.750 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 5 39 2 1 . . 174.939 . . 1 . 1 1 7 ASN C . . . . . . . . . . 177 . 51400 5 40 1 1 . . 2.769 . . 1 . . . . . . . . . . . . . . . . 40 . 51400 5 40 2 1 . . 174.958 . . 1 . 1 1 7 ASN C . . . . . . . . . . 177 . 51400 5 41 1 1 . . 2.654 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 5 41 2 1 . . 174.962 . . 1 . 1 1 7 ASN C . . . . . . . . . . 177 . 51400 5 42 1 1 . . 4.560 . . 1 . 1 1 7 ASN HA . . . . . . . . . . 49 . 51400 5 42 2 1 . . 174.978 . . 1 . 1 1 7 ASN C . . . . . . . . . . 177 . 51400 5 43 1 1 . . 8.076 . . 1 . 1 1 8 ASP H . . . . . . . . . . 71 . 51400 5 43 2 1 . . 174.984 . . 1 . 1 1 7 ASN C . . . . . . . . . . 177 . 51400 5 44 1 1 . . 4.315 . . 1 . 1 1 12 SER HA . . . . . . . . . . 32 . 51400 5 44 2 1 . . 174.631 . . 1 . 1 1 12 SER C . . . . . . . . . . 178 . 51400 5 45 1 1 . . 3.791 . . 1 . 1 1 12 SER HB2 . . . . . . . . . . 33 . 51400 5 45 2 1 . . 174.631 . . 1 . 1 1 12 SER C . . . . . . . . . . 178 . 51400 5 46 1 1 . . 8.194 . . 1 . 1 1 13 ARG H . . . . . . . . . . 62 . 51400 5 46 2 1 . . 174.632 . . 1 . 1 1 12 SER C . . . . . . . . . . 178 . 51400 5 47 1 1 . . 4.223 . . 1 . 1 1 16 GLN HA . . . . . . . . . . 39 . 51400 5 47 2 1 . . 175.229 . . 1 . 1 1 16 GLN C . . . . . . . . . . 179 . 51400 5 48 1 1 . . 8.197 . . 1 . 1 1 17 GLN H . . . . . . . . . . 54 . 51400 5 48 2 1 . . 175.238 . . 1 . 1 1 16 GLN C . . . . . . . . . . 179 . 51400 5 49 1 1 . . 4.258 . . 1 . 1 1 11 GLN HA . . . . . . . . . . 18 . 51400 5 49 2 1 . . 176.119 . . 1 . 1 1 11 GLN C . . . . . . . . . . 181 . 51400 5 50 1 1 . . 8.263 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 5 50 2 1 . . 176.100 . . 1 . 1 1 11 GLN C . . . . . . . . . . 181 . 51400 5 51 1 1 . . 8.255 . . 1 . 1 1 14 LYS H . . . . . . . . . . 116 . 51400 5 51 2 1 . . 174.738 . . 1 . 1 1 13 ARG C . . . . . . . . . . 182 . 51400 5 52 1 1 . . 3.733 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 5 52 2 1 . . 69.045 . . 1 . 1 1 1 THR CB . . . . . . . . . . 92 . 51400 5 53 1 1 . . 1.150 . . 1 . 1 1 1 THR HG1 . . . . . . . . . . 103 . 51400 5 53 2 1 . . 69.052 . . 1 . 1 1 1 THR CB . . . . . . . . . . 92 . 51400 5 54 1 1 . . 1.152 . . 1 . 1 1 1 THR HG1 . . . . . . . . . . 103 . 51400 5 54 2 1 . . 61.293 . . 1 . 1 1 1 THR CA . . . . . . . . . . 183 . 51400 5 55 1 1 . . 4.150 . . 1 . 1 1 6 ALA HA . . . . . . . . . . 23 . 51400 5 55 2 1 . . 19.084 . . 1 . 1 1 6 ALA CB . . . . . . . . . . 99 . 51400 5 56 1 1 . . 3.882 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 5 56 2 1 . . 20.532 . . 1 . 1 1 4 VAL CG1 . . . . . . . . . . 126 . 51400 5 57 1 1 . . 3.733 . . 1 . 1 1 1 THR HA . . . . . . . . . . 102 . 51400 5 57 2 1 . . 21.378 . . 1 . 1 1 1 THR CG2 . . . . . . . . . . 104 . 51400 5 58 1 1 . . 3.092 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 5 58 2 1 . . 27.013 . . 1 . 1 1 13 ARG CG . . . . . . . . . . 123 . 51400 5 59 1 1 . . 3.091 . . 1 . 1 1 13 ARG HD2 . . . . . . . . . . 113 . 51400 5 59 2 1 . . 30.623 . . 1 . 1 1 13 ARG CB . . . . . . . . . . 128 . 51400 5 60 1 1 . . 3.885 . . 1 . 1 1 4 VAL HA . . . . . . . . . . 67 . 51400 5 60 2 1 . . 32.821 . . 1 . 1 1 4 VAL CB . . . . . . . . . . 131 . 51400 5 61 1 1 . . 1.577 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 5 61 2 1 . . 42.114 . . 1 . 1 1 14 LYS CE . . . . . . . . . . 121 . 51400 5 62 1 1 . . 0.836 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 5 62 2 1 . . 32.820 . . 1 . 1 1 4 VAL CB . . . . . . . . . . 131 . 51400 5 63 1 1 . . 0.813 . . 1 . 1 1 4 VAL MG1 . . . . . . . . . . 70 . 51400 5 63 2 1 . . 32.824 . . 1 . 1 1 4 VAL CB . . . . . . . . . . 131 . 51400 5 64 1 1 . . 1.277 . . 1 . 1 1 6 ALA MB . . . . . . . . . . 25 . 51400 5 64 2 1 . . 52.899 . . 1 . 1 1 6 ALA CA . . . . . . . . . . 79 . 51400 5 65 1 1 . . 1.585 . . 1 . 1 1 14 LYS HD2 . . . . . . . . . . 109 . 51400 5 65 2 1 . . 24.700 . . 1 . 1 1 14 LYS CG . . . . . . . . . . 122 . 51400 5 66 1 1 . . 2.737 . . 1 . 1 1 8 ASP HB2 . . . . . . . . . . 73 . 51400 5 66 2 1 . . 53.400 . . 1 . 1 1 8 ASP CA . . . . . . . . . . 89 . 51400 5 67 1 1 . . 2.818 . . 1 . . . . . . . . . . . . . . . . 8 . 51400 5 67 2 1 . . 53.125 . . 1 . 1 1 5 ASP CA . . . . . . . . . . 141 . 51400 5 68 1 1 . . 2.795 . . 1 . 1 1 5 ASP HB2 . . . . . . . . . . 9 . 51400 5 68 2 1 . . 53.114 . . 1 . 1 1 5 ASP CA . . . . . . . . . . 141 . 51400 5 69 1 1 . . 2.675 . . 1 . 1 1 5 ASP HB3 . . . . . . . . . . 11 . 51400 5 69 2 1 . . 53.117 . . 1 . 1 1 5 ASP CA . . . . . . . . . . 141 . 51400 5 70 1 1 . . 2.656 . . 1 . 1 1 5 ASP HB3 . . . . . . . . . . 11 . 51400 5 70 2 1 . . 53.110 . . 1 . 1 1 5 ASP CA . . . . . . . . . . 141 . 51400 5 71 1 1 . . 2.786 . . 1 . 1 1 10 ASP HB2 . . . . . . . . . . 29 . 51400 5 71 2 1 . . 53.667 . . 1 . 1 1 10 ASP CA . . . . . . . . . . 185 . 51400 5 72 1 1 . . 2.628 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 5 72 2 1 . . 53.174 . . 1 . 1 1 7 ASN CA . . . . . . . . . . 184 . 51400 5 73 1 1 . . 2.644 . . 1 . 1 1 7 ASN HB3 . . . . . . . . . . 42 . 51400 5 73 2 1 . . 53.187 . . 1 . 1 1 7 ASN CA . . . . . . . . . . 184 . 51400 5 74 1 1 . . 2.750 . . 1 . 1 1 7 ASN HB2 . . . . . . . . . . 41 . 51400 5 74 2 1 . . 53.216 . . 1 . 1 1 7 ASN CA . . . . . . . . . . 184 . 51400 5 75 1 1 . . 2.807 . . 1 . . . . . . . . . . . . . . . . 28 . 51400 5 75 2 1 . . 53.681 . . 1 . 1 1 10 ASP CA . . . . . . . . . . 185 . 51400 5 76 1 1 . . 2.707 . . 1 . 1 1 10 ASP HB3 . . . . . . . . . . 30 . 51400 5 76 2 1 . . 53.690 . . 1 . 1 1 10 ASP CA . . . . . . . . . . 185 . 51400 5 77 1 1 . . 8.445 . . 1 . 1 1 9 HIS H . . . . . . . . . . 12 . 51400 5 77 2 1 . . 55.458 . . 1 . 1 1 9 HIS CA . . . . . . . . . . 90 . 51400 5 78 1 1 . . 8.493 . . 1 . 1 1 5 ASP H . . . . . . . . . . 6 . 51400 5 78 2 1 . . 53.043 . . 1 . 1 1 5 ASP CA . . . . . . . . . . 141 . 51400 5 79 1 1 . . 8.309 . . 1 . 1 1 6 ALA H . . . . . . . . . . 24 . 51400 5 79 2 1 . . 52.998 . . 1 . 1 1 6 ALA CA . . . . . . . . . . 79 . 51400 5 80 1 1 . . 8.283 . . 1 . 1 1 10 ASP H . . . . . . . . . . 26 . 51400 5 80 2 1 . . 53.647 . . 1 . 1 1 10 ASP CA . . . . . . . . . . 185 . 51400 5 81 1 1 . . 8.244 . . 1 . 1 1 16 GLN H . . . . . . . . . . 38 . 51400 5 81 2 1 . . 55.812 . . 1 . 1 1 16 GLN CA . . . . . . . . . . 83 . 51400 5 83 1 1 . . 6.847 . . 1 . 1 1 7 ASN HD22 . . . . . . . . . . 101 . 51400 5 83 2 1 . . 38.619 . . 1 . 1 1 7 ASN CB . . . . . . . . . . 136 . 51400 5 84 1 1 . . 2.911 . . 1 . 1 1 2 TYR HB2 . . . . . . . . . . 3 . 51400 5 84 2 2 . . 174.733 . . 1 . 1 1 2 TYR C . . . . . . . . . . 186 . 51400 5 87 1 1 . . 4.466 . . 1 . 1 1 18 TYR HA . . . . . . . . . . 76 . 51400 5 87 2 1 . . 178.368 . . 1 . 1 1 18 TYR C . . . . . . . . . . 187 . 51400 5 88 1 1 . . 3.049 . . 1 . 1 1 18 TYR HB2 . . . . . . . . . . 77 . 51400 5 88 2 1 . . 178.447 . . 1 . 1 1 18 TYR C . . . . . . . . . . 187 . 51400 5 89 1 1 . . 3.065 . . 1 . 1 1 18 TYR HB2 . . . . . . . . . . 77 . 51400 5 89 2 1 . . 178.428 . . 1 . 1 1 18 TYR C . . . . . . . . . . 187 . 51400 5 90 1 1 . . 8.261 . . 1 . 1 1 12 SER H . . . . . . . . . . 31 . 51400 5 90 2 1 . . 63.621 . . 1 . 1 1 12 SER CB . . . . . . . . . . 95 . 51400 5 stop_ save_