data_30407 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30407 _Entry.Title ; Solution structure of a 14mer fragment of the p21 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-12 _Entry.Accession_date 2018-02-12 _Entry.Last_release_date 2018-04-25 _Entry.Original_release_date 2018-04-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30407 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Wegener K. L. . . 30407 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL CYCLE' . 30407 PCNA . 30407 'PIP-box motif' . 30407 p21 . 30407 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30407 spectral_peak_list 1 30407 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 87 30407 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 . . 2019-05-06 2018-02-12 update BMRB 'update entry citation' 30407 1 . . 2018-06-25 2018-02-12 original author 'original release' 30407 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CEJ . 30407 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30407 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29917264 _Citation.Full_citation . _Citation.Title ; Rational design of a 310-helical PIP-box mimetic targeting PCNA - the human sliding clamp ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 44 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11325 _Citation.Page_last 11331 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Wegener K. L. . . 30407 1 2 A. McGrath A. E. . . 30407 1 3 N. Dixon N. E. . . 30407 1 4 A. Oakley A. J. . . 30407 1 5 D. Scanlon D. B. . . 30407 1 6 A. Abell A. D. . . 30407 1 7 J. Bruning J. B. . . 30407 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30407 _Assembly.ID 1 _Assembly.Name 'Cyclin-dependent kinase inhibitor 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30407 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30407 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GRKRRQTSMTDFYH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 139-152' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1788.020 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CDK-interacting protein 1' na 30407 1 MDA-6 na 30407 1 'Melanoma differentiation-associated protein 6' na 30407 1 p21 na 30407 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 1 139 GLY . 30407 1 2 140 ARG . 30407 1 3 141 LYS . 30407 1 4 142 ARG . 30407 1 5 143 ARG . 30407 1 6 144 GLN . 30407 1 7 145 THR . 30407 1 8 146 SER . 30407 1 9 147 MET . 30407 1 10 148 THR . 30407 1 11 149 ASP . 30407 1 12 150 PHE . 30407 1 13 151 TYR . 30407 1 14 152 HIS . 30407 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30407 1 . ARG 2 2 30407 1 . LYS 3 3 30407 1 . ARG 4 4 30407 1 . ARG 5 5 30407 1 . GLN 6 6 30407 1 . THR 7 7 30407 1 . SER 8 8 30407 1 . MET 9 9 30407 1 . THR 10 10 30407 1 . ASP 11 11 30407 1 . PHE 12 12 30407 1 . TYR 13 13 30407 1 . HIS 14 14 30407 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30407 _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 . . . . . . . . . . . . . 30407 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30407 _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' . . . . . . . . . . . . . . . . 30407 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30407 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mM NA- p21-14mer, 0.1 mM NA- DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 p21-14mer 'natural abundance' . . 1 $entity_1 . . 5 . . mM 0.05 . . . 30407 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM 0.05 . . . 30407 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 30407 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 30407 1 pH 5.4 0.05 pH 30407 1 pressure 1 . atm 30407 1 temperature 298 0.1 K 30407 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30407 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30407 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30407 1 'structure calculation' 30407 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30407 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30407 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30407 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30407 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30407 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30407 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30407 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30407 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30407 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30407 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30407 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30407 1 3 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30407 1 4 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30407 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 30407 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30407 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30407 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 30407 1 2 '2D TOCSY' . . . 30407 1 3 '2D COSY' . . . 30407 1 4 '1D 1H' . . . 30407 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG HA H 1 4.365 0.0 . 1 . . 55 . A 140 ARG HA . 30407 1 2 . 1 1 2 2 ARG HB2 H 1 1.745 . . 2 . . 56 . A 140 ARG HB2 . 30407 1 3 . 1 1 2 2 ARG HB3 H 1 1.818 . . 2 . . 57 . A 140 ARG HB3 . 30407 1 4 . 1 1 2 2 ARG HG2 H 1 1.633 . . 1 . . 135 . A 140 ARG HG2 . 30407 1 5 . 1 1 2 2 ARG HG3 H 1 1.633 . . 1 . . 54 . A 140 ARG HG3 . 30407 1 6 . 1 1 3 3 LYS H H 1 8.523 0.002 . 1 . . 134 . A 141 LYS H . 30407 1 7 . 1 1 3 3 LYS HA H 1 4.314 0.002 . 1 . . 114 . A 141 LYS HA . 30407 1 8 . 1 1 3 3 LYS HB2 H 1 1.802 0.003 . 2 . . 45 . A 141 LYS HB2 . 30407 1 9 . 1 1 3 3 LYS HB3 H 1 1.742 0.003 . 2 . . 46 . A 141 LYS HB3 . 30407 1 10 . 1 1 3 3 LYS HG2 H 1 1.429 0.009 . 1 . . 43 . A 141 LYS HG2 . 30407 1 11 . 1 1 3 3 LYS HG3 H 1 1.429 0.009 . 1 . . 44 . A 141 LYS HG3 . 30407 1 12 . 1 1 3 3 LYS HD2 H 1 1.685 . . 1 . . 39 . A 141 LYS HD2 . 30407 1 13 . 1 1 3 3 LYS HD3 H 1 1.685 . . 1 . . 42 . A 141 LYS HD3 . 30407 1 14 . 1 1 3 3 LYS HE2 H 1 2.999 0.004 . 1 . . 41 . A 141 LYS HE2 . 30407 1 15 . 1 1 3 3 LYS HE3 H 1 2.999 0.004 . 1 . . 40 . A 141 LYS HE3 . 30407 1 16 . 1 1 4 4 ARG H H 1 8.479 0.006 . 1 . . 131 . A 142 ARG H . 30407 1 17 . 1 1 4 4 ARG HA H 1 4.313 . . 1 . . 136 . A 142 ARG HA . 30407 1 18 . 1 1 4 4 ARG HB2 H 1 1.817 . . 1 . . 137 . A 142 ARG HB2 . 30407 1 19 . 1 1 4 4 ARG HB3 H 1 1.760 . . 2 . . 138 . A 142 ARG HB3 . 30407 1 20 . 1 1 4 4 ARG HG2 H 1 1.623 . . 1 . . 140 . A 142 ARG HG2 . 30407 1 21 . 1 1 4 4 ARG HG3 H 1 1.623 . . 1 . . 139 . A 142 ARG HG3 . 30407 1 22 . 1 1 5 5 ARG H H 1 8.476 0.004 . 1 . . 130 . A 143 ARG H . 30407 1 23 . 1 1 5 5 ARG HA H 1 4.309 0.003 . 1 . . 47 . A 143 ARG HA . 30407 1 24 . 1 1 5 5 ARG HB2 H 1 1.814 0.006 . 2 . . 52 . A 143 ARG HB2 . 30407 1 25 . 1 1 5 5 ARG HB3 H 1 1.759 0.003 . 2 . . 53 . A 143 ARG HB3 . 30407 1 26 . 1 1 5 5 ARG HG2 H 1 1.619 0.004 . 1 . . 50 . A 143 ARG HG2 . 30407 1 27 . 1 1 5 5 ARG HG3 H 1 1.619 0.004 . 1 . . 51 . A 143 ARG HG3 . 30407 1 28 . 1 1 5 5 ARG HD2 H 1 3.180 0.003 . 1 . . 48 . A 143 ARG HD2 . 30407 1 29 . 1 1 5 5 ARG HD3 H 1 3.180 0.003 . 1 . . 49 . A 143 ARG HD3 . 30407 1 30 . 1 1 5 5 ARG HE H 1 7.177 0.002 . 1 . . 120 . A 143 ARG HE . 30407 1 31 . 1 1 6 6 GLN H H 1 8.564 0.002 . 1 . . 132 . A 144 GLN H . 30407 1 32 . 1 1 6 6 GLN HA H 1 4.414 0.003 . 1 . . 22 . A 144 GLN HA . 30407 1 33 . 1 1 6 6 GLN HB2 H 1 2.012 0.005 . 2 . . 33 . A 144 GLN HB2 . 30407 1 34 . 1 1 6 6 GLN HB3 H 1 2.122 0.006 . 2 . . 34 . A 144 GLN HB3 . 30407 1 35 . 1 1 6 6 GLN HG2 H 1 2.366 0.004 . 1 . . 36 . A 144 GLN HG2 . 30407 1 36 . 1 1 6 6 GLN HG3 H 1 2.366 0.004 . 1 . . 35 . A 144 GLN HG3 . 30407 1 37 . 1 1 6 6 GLN HE21 H 1 6.876 0.0 . 1 . . 31 . A 144 GLN HE21 . 30407 1 38 . 1 1 6 6 GLN HE22 H 1 7.540 0.001 . 1 . . 32 . A 144 GLN HE22 . 30407 1 39 . 1 1 7 7 THR H H 1 8.293 0.002 . 1 . . 128 . A 145 THR H . 30407 1 40 . 1 1 7 7 THR HA H 1 4.374 0.002 . 1 . . 18 . A 145 THR HA . 30407 1 41 . 1 1 7 7 THR HB H 1 4.276 0.004 . 1 . . 17 . A 145 THR HB . 30407 1 42 . 1 1 7 7 THR HG21 H 1 1.201 0.002 . 1 . . 16 . A 145 THR HG21 . 30407 1 43 . 1 1 7 7 THR HG22 H 1 1.201 0.002 . 1 . . 16 . A 145 THR HG22 . 30407 1 44 . 1 1 7 7 THR HG23 H 1 1.201 0.002 . 1 . . 16 . A 145 THR HG23 . 30407 1 45 . 1 1 8 8 SER H H 1 8.367 0.003 . 1 . . 129 . A 146 SER H . 30407 1 46 . 1 1 8 8 SER HA H 1 4.529 0.005 . 1 . . 19 . A 146 SER HA . 30407 1 47 . 1 1 8 8 SER HB2 H 1 3.917 0.001 . 2 . . 20 . A 146 SER HB2 . 30407 1 48 . 1 1 8 8 SER HB3 H 1 3.870 0.003 . 2 . . 21 . A 146 SER HB3 . 30407 1 49 . 1 1 9 9 MET H H 1 8.525 0.003 . 1 . . 133 . A 147 MET H . 30407 1 50 . 1 1 9 9 MET HA H 1 4.525 0.003 . 1 . . 23 . A 147 MET HA . 30407 1 51 . 1 1 9 9 MET HB2 H 1 2.150 0.003 . 2 . . 37 . A 147 MET HB2 . 30407 1 52 . 1 1 9 9 MET HB3 H 1 2.040 0.001 . 2 . . 38 . A 147 MET HB3 . 30407 1 53 . 1 1 9 9 MET HG2 H 1 2.628 . . 2 . . 24 . A 147 MET HG2 . 30407 1 54 . 1 1 9 9 MET HG3 H 1 2.548 . . 2 . . 25 . A 147 MET HG3 . 30407 1 55 . 1 1 10 10 THR H H 1 8.071 0.002 . 1 . . 125 . A 148 THR H . 30407 1 56 . 1 1 10 10 THR HA H 1 4.262 0.001 . 1 . . 15 . A 148 THR HA . 30407 1 57 . 1 1 10 10 THR HB H 1 4.183 0.003 . 1 . . 14 . A 148 THR HB . 30407 1 58 . 1 1 10 10 THR HG21 H 1 1.130 0.004 . 1 . . 13 . A 148 THR HG21 . 30407 1 59 . 1 1 10 10 THR HG22 H 1 1.130 0.004 . 1 . . 13 . A 148 THR HG22 . 30407 1 60 . 1 1 10 10 THR HG23 H 1 1.130 0.004 . 1 . . 13 . A 148 THR HG23 . 30407 1 61 . 1 1 11 11 ASP H H 1 8.117 0.003 . 1 . . 124 . A 149 ASP H . 30407 1 62 . 1 1 11 11 ASP HA H 1 4.558 0.003 . 1 . . 1 . A 149 ASP HA . 30407 1 63 . 1 1 11 11 ASP HB2 H 1 2.609 0.004 . 2 . . 2 . A 149 ASP HB2 . 30407 1 64 . 1 1 11 11 ASP HB3 H 1 2.550 0.004 . 2 . . 3 . A 149 ASP HB3 . 30407 1 65 . 1 1 12 12 PHE H H 1 7.992 0.001 . 1 . . 127 . A 150 PHE H . 30407 1 66 . 1 1 12 12 PHE HA H 1 4.511 0.007 . 1 . . 6 . A 150 PHE HA . 30407 1 67 . 1 1 12 12 PHE HB2 H 1 2.874 0.003 . 2 . . 4 . A 150 PHE HB2 . 30407 1 68 . 1 1 12 12 PHE HB3 H 1 2.972 0.004 . 2 . . 5 . A 150 PHE HB3 . 30407 1 69 . 1 1 12 12 PHE HD1 H 1 7.090 0.002 . 1 . . 30 . A 150 PHE HD1 . 30407 1 70 . 1 1 12 12 PHE HD2 H 1 7.090 0.002 . 1 . . 30 . A 150 PHE HD2 . 30407 1 71 . 1 1 12 12 PHE HE1 H 1 7.281 0.003 . 1 . . 29 . A 150 PHE HE1 . 30407 1 72 . 1 1 12 12 PHE HE2 H 1 7.281 0.003 . 1 . . 29 . A 150 PHE HE2 . 30407 1 73 . 1 1 12 12 PHE HZ H 1 7.255 . . 1 . . 121 . A 150 PHE HZ . 30407 1 74 . 1 1 13 13 TYR H H 1 8.083 0.002 . 1 . . 126 . A 151 TYR H . 30407 1 75 . 1 1 13 13 TYR HA H 1 4.502 0.002 . 1 . . 9 . A 151 TYR HA . 30407 1 76 . 1 1 13 13 TYR HB2 H 1 3.034 0.002 . 2 . . 7 . A 151 TYR HB2 . 30407 1 77 . 1 1 13 13 TYR HB3 H 1 2.867 0.008 . 2 . . 8 . A 151 TYR HB3 . 30407 1 78 . 1 1 13 13 TYR HD1 H 1 7.103 0.005 . 1 . . 28 . A 151 TYR HD1 . 30407 1 79 . 1 1 13 13 TYR HD2 H 1 7.103 0.005 . 1 . . 28 . A 151 TYR HD2 . 30407 1 80 . 1 1 13 13 TYR HE1 H 1 6.836 0.004 . 1 . . 27 . A 151 TYR HE1 . 30407 1 81 . 1 1 13 13 TYR HE2 H 1 6.836 0.004 . 1 . . 27 . A 151 TYR HE2 . 30407 1 82 . 1 1 14 14 HIS H H 1 7.763 0.006 . 1 . . 123 . A 152 HIS H . 30407 1 83 . 1 1 14 14 HIS HA H 1 4.376 0.004 . 1 . . 12 . A 152 HIS HA . 30407 1 84 . 1 1 14 14 HIS HB2 H 1 3.222 0.003 . 2 . . 10 . A 152 HIS HB2 . 30407 1 85 . 1 1 14 14 HIS HB3 H 1 3.055 0.004 . 2 . . 11 . A 152 HIS HB3 . 30407 1 86 . 1 1 14 14 HIS HD2 H 1 7.191 0.001 . 1 . . 26 . A 152 HIS HD2 . 30407 1 87 . 1 1 14 14 HIS HE1 H 1 8.532 0.001 . 1 . . 122 . A 152 HIS HE1 . 30407 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 30407 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method 1 110 4.36503 8.52067 140ArgHa 141LysH -0.00251 -0.01980 60.48209 17.58509 1.00000 None parabolic box sum 2 113 4.31789 8.51989 141LysHa 141LysH -0.00301 -0.02149 45.62678 13.97356 1.00000 None parabolic box sum 3 125 1.74597 8.52093 141LysHba 141LysH -0.00102 -0.00756 69.78386 52.33775 1.00000 None parabolic box sum 4 127 1.80603 8.52284 141LysHbb 141LysH -5.66889e-04 -0.00498 85.76363 55.04604 1.00000 None parabolic box sum 5 107 8.48061 1.75714 143ArgH 143ArgHba -0.00132 -0.01096 30.90615 30.50268 1.00000 None parabolic box sum 6 108 8.48061 1.80549 143ArgH 143ArgHbb -9.48200e-04 -0.00790 30.69181 69.27034 1.00000 None parabolic box sum 7 38 4.30522 8.56745 143ArgHa 144GlnH -0.00804 -0.06316 30.20179 15.29948 1.00000 None parabolic box sum 8 74 4.30940 1.75872 143ArgHa 143ArgHba -0.00185 -0.01610 33.99413 62.95511 1.00000 None parabolic box sum 9 75 4.31222 1.62071 143ArgHa 143ArgHg* -6.51111e-04 -0.00523 21.20206 40.45379 1.00000 None parabolic box sum 10 76 4.30940 1.82068 143ArgHa 143ArgHbb -0.00300 -0.02452 27.61472 26.56762 1.00000 None parabolic box sum 11 126 1.76504 8.56288 143ArgHba 144GlnH -5.61922e-04 -0.00459 79.62264 15.63218 1.00000 None parabolic box sum 12 124 1.81938 8.56383 143ArgHbb 144GlnH -7.46289e-04 -0.00597 70.98741 15.60123 1.00000 None parabolic box sum 13 85 1.61955 4.30429 143ArgHg* 143ArgHa -0.00106 -0.00922 35.20686 19.33540 1.00000 None parabolic box sum 14 130 1.61462 8.56251 143ArgHg* 144GlnH -3.32414e-04 -0.00254 47.74676 15.05103 1.00000 None parabolic box sum 15 29 4.41612 8.56645 144GlnHa 144GlnH -0.00125 -0.01046 42.39667 16.33339 1.00000 None parabolic box sum 16 41 4.41229 8.29408 144GlnHa 145ThrH -0.00603 -0.04638 34.99423 16.72598 1.00000 None parabolic box sum 17 77 4.41002 2.01549 144GlnHa 144GlnHba -4.23215e-04 -0.00322 26.20942 26.38537 1.00000 None parabolic box sum 18 80 4.40798 2.11921 144GlnHa 144GlnHbb -8.16223e-04 -0.00587 27.43533 20.30226 1.00000 None parabolic box sum 19 30 2.00796 8.56096 144GlnHba 144GlnH -0.00191 -0.01533 36.44939 15.34046 1.00000 None parabolic box sum 20 123 2.00911 8.29030 144GlnHba 145ThrH -3.40302e-04 -0.00264 34.44002 16.74088 1.00000 None parabolic box sum 21 46 2.12151 8.56472 144GlnHbb 144GlnH -0.00108 -0.00856 34.08984 15.64278 1.00000 None parabolic box sum 22 58 2.11533 8.29282 144GlnHbb 145ThrH -6.06463e-04 -0.00467 37.05403 16.28382 1.00000 None parabolic box sum 23 32 6.87649 7.54071 144GlnHe2a 144GlnHe2b -0.09800 -0.60267 27.21582 11.36214 1.00000 None parabolic box sum 24 63 7.53536 6.87516 144GlnHe2b 144GlnHe2a -0.07251 -0.54271 27.00778 13.62310 1.00000 None parabolic box sum 25 89 2.35951 2.02182 144GlnHg* 144GlnHba -0.00381 -0.02709 26.92697 22.20044 1.00000 None parabolic box sum 26 90 2.36327 2.13454 144GlnHg* 144GlnHbb -0.00502 -0.04412 24.83049 26.23808 1.00000 None parabolic box sum 27 122 2.36950 8.56331 144GlnHg* 144GlnH -4.85974e-04 -0.00374 29.18679 15.23701 1.00000 None parabolic box sum 28 20 4.37570 8.29303 145ThrHa 145ThrH -0.00145 -0.01757 51.89903 25.77099 1.00000 None parabolic box sum 29 39 4.37356 8.36470 145ThrHa 146SerH -0.00562 -0.04482 29.80633 15.37083 1.00000 None parabolic box sum 30 71 4.37300 1.19828 145ThrHa 145ThrHg2* -0.00158 -0.01183 27.03071 13.60763 1.00000 None parabolic box sum 31 19 4.27153 8.29029 145ThrHb 145ThrH -0.00143 -0.01109 31.48902 17.07931 1.00000 None parabolic box sum 32 40 4.28016 8.36470 145ThrHb 146SerH -0.00133 -0.01074 37.10848 15.71585 1.00000 None parabolic box sum 33 73 4.27793 1.19941 145ThrHb 145ThrHg2* -0.00552 -0.03638 31.12967 11.88024 1.00000 None parabolic box sum 34 18 1.19987 4.27919 145ThrHg2* 145ThrHb -0.00467 -0.03746 27.45997 19.34572 1.00000 None parabolic box sum 35 84 1.19991 4.37189 145ThrHg2* 145ThrHa -0.00263 -0.01878 30.77434 13.94691 1.00000 None parabolic box sum 36 128 1.20443 8.37018 145ThrHg2* 146SerH -4.59067e-04 -0.00324 29.79373 12.66513 1.00000 None parabolic box sum 37 129 1.20157 8.29390 145ThrHg2* 145ThrH -8.67040e-04 -0.00646 29.16616 14.66761 1.00000 None parabolic box sum 38 21 4.53351 8.36830 146SerHa 146SerH -5.14548e-04 -0.00698 34.05603 27.57317 1.00000 None parabolic box sum 39 23 3.86654 8.37048 146SerHba 146SerH -0.00121 -0.01011 63.41246 16.00671 1.00000 None parabolic box sum 40 48 3.87200 8.52509 146SerHba 147MetH -4.31175e-04 -0.00357 65.34618 16.29986 1.00000 None parabolic box sum 41 56 3.87224 8.07038 146SerHba 148ThrH -2.36111e-04 -0.00204 60.28437 18.22269 1.00000 None parabolic box sum 42 115 3.87061 8.11598 146SerHba 149AspH -2.09296e-04 -0.00164 62.92932 15.78463 1.00000 None parabolic box sum 43 22 3.91588 8.36500 146SerHbb 146SerH -0.00108 -0.00922 65.98463 16.33053 1.00000 None parabolic box sum 44 47 3.91796 8.52468 146SerHbb 147MetH -6.74832e-04 -0.00501 53.96627 13.78873 1.00000 None parabolic box sum 45 57 3.91729 8.07255 146SerHbb 148ThrH -1.84921e-04 -0.00162 65.95139 16.88588 1.00000 None parabolic box sum 46 114 3.91796 8.12195 146SerHbb 149AspH -1.92823e-04 -0.00145 61.52919 17.88541 1.00000 None parabolic box sum 47 109 8.52435 2.03340 147MetH 147MetHba -6.52428e-04 -0.00585 36.99443 27.87663 1.00000 None parabolic box sum 48 111 8.51503 8.06977 147MetH 148ThrH -8.51753e-04 -0.00783 36.41328 19.39615 1.00000 None parabolic box sum 49 24 4.52049 8.52355 147MetHa 147MetH -0.00534 -0.04151 31.85983 14.80316 1.00000 None parabolic box sum 50 78 4.52824 2.04123 147MetHa 147MetHba -4.55679e-04 -0.00340 26.16071 15.39691 1.00000 None parabolic box sum 51 79 4.52908 2.15019 147MetHa 147MetHbb -6.33473e-04 -0.00506 28.74434 18.59206 1.00000 None parabolic box sum 52 87 4.52022 8.07272 147MetHa 148ThrH -0.00496 -0.04329 32.46218 17.62206 1.00000 None parabolic box sum 53 37 2.03984 8.52642 147MetHba 147MetH -0.00213 -0.01703 36.44136 15.04043 1.00000 None parabolic box sum 54 54 2.04057 8.07175 147MetHba 148ThrH -4.11937e-04 -0.00330 39.13389 15.44763 1.00000 None parabolic box sum 55 36 2.15223 8.52916 147MetHbb 147MetH -5.52344e-04 -0.00447 35.73241 18.49549 1.00000 None parabolic box sum 56 53 2.14587 8.07067 147MetHbb 148ThrH -4.46832e-04 -0.00315 37.69478 17.79915 1.00000 None parabolic box sum 57 31 2.54837 8.52533 147MetHga 147MetH -3.48231e-04 -0.00270 29.70145 15.50294 1.00000 None parabolic box sum 58 61 8.07418 8.51836 148ThrH 147MetH -0.00158 -0.01112 30.55254 14.80688 1.00000 None parabolic box sum 59 106 8.08695 1.13223 148ThrH 148ThrHg2* -6.10720e-04 -0.00453 30.62074 13.39729 1.00000 None parabolic box sum 60 17 4.26159 8.06755 148ThrHa 148ThrH -0.00188 -0.01503 33.24392 12.74221 1.00000 None parabolic box sum 61 42 4.26123 8.11598 148ThrHa 149AspH -0.00344 -0.02482 30.27171 16.62196 1.00000 None parabolic box sum 62 70 4.26434 1.12810 148ThrHa 148ThrHg2* -0.00138 -0.01088 23.27332 14.77450 1.00000 None parabolic box sum 63 16 4.18101 8.07013 148ThrHb 148ThrH -0.00132 -0.01084 30.68149 16.15372 1.00000 None parabolic box sum 64 43 4.17980 8.11706 148ThrHb 149AspH -2.54581e-04 -0.00367 32.25414 60.97097 1.00000 None parabolic box sum 65 72 4.18625 1.13150 148ThrHb 148ThrHg2* -0.00338 -0.02300 31.69649 12.74336 1.00000 None parabolic box sum 66 14 1.13331 8.07060 148ThrHg2* 148ThrH -9.22203e-04 -0.00765 29.36045 15.50093 1.00000 None parabolic box sum 67 15 1.13197 4.18325 148ThrHg2* 148ThrHb -0.00300 -0.02322 31.58702 17.52663 1.00000 None parabolic box sum 68 55 1.13197 8.11780 148ThrHg2* 149AspH -5.05037e-05 -0.00118 43.89194 53.16161 1.00000 None parabolic box sum 69 83 1.12387 4.26205 148ThrHg2* 148ThrHa -0.00234 -0.01767 28.64003 16.14999 1.00000 None parabolic box sum 70 93 8.10962 2.54851 149AspH 149AspHba -7.79153e-04 -0.00599 30.05278 28.31966 1.00000 None parabolic box sum 71 94 8.10799 2.59426 149AspH 149AspHbb -3.85788e-04 -0.00326 35.92068 17.31458 1.00000 None parabolic box sum 72 10 4.55994 8.11752 149AspHa 149AspH -3.69405e-04 -0.00534 34.47212 65.73848 1.00000 None parabolic box sum 73 44 4.56199 7.99145 149AspHa 150PheH -0.00300 -0.02317 35.15642 14.14521 1.00000 None parabolic box sum 74 82 4.55443 2.60819 149AspHa 149AspHbb -6.27457e-04 -0.00347 30.51299 8.70916 1.00000 None parabolic box sum 75 9 2.54622 8.11844 149AspHba 149AspH -0.00138 -0.00987 67.63694 16.73744 1.00000 None parabolic box sum 76 52 2.55382 7.99304 149AspHba 150PheH -5.56235e-04 -0.00452 68.54076 15.63189 1.00000 None parabolic box sum 77 8 2.60919 8.11627 149AspHbb 149AspH -9.36870e-04 -0.00683 76.82351 16.40704 1.00000 None parabolic box sum 78 51 2.61245 7.99250 149AspHbb 150PheH -4.21068e-04 -0.00372 74.55681 17.04951 1.00000 None parabolic box sum 79 95 7.99361 2.59589 150PheH 149AspHbb -2.82112e-04 -0.00230 26.21028 31.29530 1.00000 None parabolic box sum 80 96 7.99198 2.54851 150PheH 149AspHba -3.13197e-04 -0.00269 23.05869 33.34937 1.00000 None parabolic box sum 81 97 7.99198 2.87856 150PheH 150PheHba -0.00141 -0.01066 28.49904 28.57699 1.00000 None parabolic box sum 82 98 7.99524 2.96352 150PheH 150PheHbb -9.36295e-04 -0.00718 27.88237 17.30139 1.00000 None parabolic box sum 83 11 4.51926 7.99111 150PheHa 150PheH -0.00130 -0.01245 51.76033 17.94902 1.00000 None parabolic box sum 84 65 4.50497 7.09346 150PheHa 150PheHd* -8.65960e-04 -0.00739 46.06981 31.44231 1.00000 None parabolic box sum 85 120 4.50631 2.97843 150PheHa 150PheHbb -5.81967e-04 -0.00524 18.49521 25.85523 1.00000 None parabolic box sum 86 5 2.87260 7.99385 150PheHba 150PheH -0.00197 -0.01600 32.29827 15.30493 1.00000 None parabolic box sum 87 67 2.87156 7.08893 150PheHba 150PheHd* -8.19051e-04 -0.00884 33.23704 27.46112 1.00000 None parabolic box sum 88 4 2.97129 7.99111 150PheHbb 150PheH -0.00115 -0.00906 32.70404 15.13213 1.00000 None parabolic box sum 89 50 2.97371 8.07990 150PheHbb 151TyrH -4.05595e-04 -0.00305 74.82790 17.20052 1.00000 None parabolic box sum 90 66 2.96766 7.08697 150PheHbb 150PheHd* -7.27896e-04 -0.00469 34.11392 15.15018 1.00000 None parabolic box sum 91 33 7.08757 7.27755 150PheHd* 150PheHe* -0.01779 -0.11556 33.28633 12.64679 1.00000 None parabolic box sum 92 103 7.09407 2.96026 150PheHd* 150PheHbb -3.95315e-04 -0.00306 27.80471 17.65902 1.00000 None parabolic box sum 93 34 7.28086 7.09083 150PheHe* 150PheHd* -0.02392 -0.13519 30.47259 10.19698 1.00000 None parabolic box sum 94 62 8.08334 7.75291 151TyrH 152HisH -4.60088e-04 -0.00507 45.97983 25.35662 1.00000 None parabolic box sum 95 99 8.08511 2.86059 151TyrH 151TyrHba -0.00110 -0.00852 28.14199 28.09213 1.00000 None parabolic box sum 96 100 8.08674 3.03215 151TyrH 151TyrHbb -3.82266e-04 -0.00381 28.76784 26.13434 1.00000 None parabolic box sum 97 101 8.08674 2.96679 151TyrH 150PheHbb -2.55727e-04 -0.00207 28.90338 14.68223 1.00000 None parabolic box sum 98 102 8.08511 2.87856 151TyrH 150PheHba -9.51955e-04 -0.00625 27.78522 29.70833 1.00000 None parabolic box sum 99 45 4.50345 7.76780 151TyrHa 152HisH -0.00154 -0.01115 36.97494 17.21972 1.00000 None parabolic box sum 100 81 4.49868 2.88118 151TyrHa 151TyrHba -3.63603e-04 -4.20879e-05 31.74005 6.94967 1.00000 None parabolic box sum 101 88 4.50315 3.03115 151TyrHa 151TyrHbb -4.80463e-04 -0.00366 26.38824 21.44392 1.00000 None parabolic box sum 102 7 2.86460 8.08424 151TyrHba 151TyrH -0.00164 -0.01341 36.10494 16.74489 1.00000 None parabolic box sum 103 69 2.85979 7.10658 151TyrHba 151TyrHd* -0.00105 -0.00999 37.55952 20.21887 1.00000 None parabolic box sum 104 86 2.86544 7.76589 151TyrHba 152HisH -1.71045e-04 -0.00119 43.21623 21.11179 1.00000 None parabolic box sum 105 6 3.03505 8.08370 151TyrHbb 151TyrH -7.51870e-04 -0.00597 60.61047 15.82532 1.00000 None parabolic box sum 106 68 3.03630 7.10462 151TyrHbb 151TyrHd* -0.00111 -0.00954 33.13904 16.50762 1.00000 None parabolic box sum 107 59 7.10404 8.08493 151TyrHd* 151TyrH -4.89200e-04 -0.00422 40.01850 17.40971 1.00000 None parabolic box sum 108 64 7.09409 6.83594 151TyrHd* 151TyrHe* -0.03118 -0.15661 27.87835 8.92837 1.00000 None parabolic box sum 109 104 7.10551 3.03215 151TyrHd* 151TyrHbb -5.22122e-04 -0.00528 31.63774 27.12814 1.00000 None parabolic box sum 110 105 7.10387 2.86059 151TyrHd* 151TyrHba -9.01793e-04 -0.00682 30.07943 23.18793 1.00000 None parabolic box sum 111 112 6.84592 7.09812 151TyrHe* 151TyrHd* -0.02650 -0.15816 27.85342 9.57486 1.00000 None parabolic box sum 112 60 7.75124 8.08101 152HisH 151TyrH -0.00106 -0.00681 41.86940 16.31104 1.00000 None parabolic box sum 113 91 7.76205 3.04994 152HisH 152HisHba -2.18829e-04 -0.00170 23.60086 28.04169 1.00000 None parabolic box sum 114 92 7.76205 2.87074 152HisH 151TyrHba -4.92553e-05 -7.72768e-04 17.40914 30.38003 1.00000 None parabolic box sum 115 2 4.38332 7.76875 152HisHa 152HisH -4.59080e-04 -0.00422 31.14744 21.57086 1.00000 None parabolic box sum 116 3 3.05326 7.76589 152HisHba 152HisH -3.95402e-04 -0.00279 34.95984 16.85264 1.00000 None parabolic box sum 117 25 4.31297 8.47739 (143Arg/142Arg)Ha 143ArgH -0.01263 -0.09848 28.53916 23.16128 1.00000 None parabolic box sum 118 27 1.76027 8.47421 (143Arg/142Arg)Hba (143Arg/142Arg)H -0.00301 -0.02433 69.66637 23.87854 1.00000 None parabolic box sum 119 26 1.81748 8.47421 (143Arg/142Arg)Hbb (143Arg/142Arg)H -0.00254 -0.02058 74.13156 23.39855 1.00000 None parabolic box sum 120 28 1.62298 8.47791 (143Arg/142Arg)Hg* (143Arg/142Arg)H -8.56003e-04 -0.00772 44.49315 25.68788 1.00000 None parabolic box sum 121 12 4.50352 8.08157 (151Tyr/150Phe)Ha 151TyrH -0.00468 -0.03098 38.61235 13.09783 1.00000 None parabolic box sum ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H 2 . 9615.385 Hz . . . 4.81 . . 30407 1 2 . . H 1 H 1 . 9615.385 Hz . . . 4.81 . . 30407 1 stop_ save_