data_30415 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30415 _Entry.Title ; Lactam cyclised mimetic of a fragment of p21 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-25 _Entry.Accession_date 2018-02-25 _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' 30415 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. . . 30415 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30415 'PIP-box motif' . 30415 constrained . 30415 p21 . 30415 peptidomimetic . 30415 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30415 spectral_peak_list 1 30415 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 30415 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 2018-02-25 update BMRB 'update entry citation' 30415 1 . . 2018-06-25 2018-02-25 original author 'original release' 30415 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6CIX . 30415 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30415 _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. . . 30415 1 2 A. McGrath A. E. . . 30415 1 3 N. Dixon N. E. . . 30415 1 4 A. Oakley A. J. . . 30415 1 5 D. Scanlon D. B. . . 30415 1 6 A. Abell A. D. . . 30415 1 7 J. Bruning J. B. . . 30415 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30415 _Assembly.ID 1 _Assembly.Name p21 _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 B yes . . . . . . 30415 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30415 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GRKRRQKSMTEFYH ; _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 . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1830.122 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Residues K7 and E11 have been covalently joined as a lactam' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 139 GLY . 30415 1 2 140 ARG . 30415 1 3 141 LYS . 30415 1 4 142 ARG . 30415 1 5 143 ARG . 30415 1 6 144 GLN . 30415 1 7 145 LYS . 30415 1 8 146 SER . 30415 1 9 147 MET . 30415 1 10 148 THR . 30415 1 11 149 GLU . 30415 1 12 150 PHE . 30415 1 13 151 TYR . 30415 1 14 152 HIS . 30415 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 30415 1 . ARG 2 2 30415 1 . LYS 3 3 30415 1 . ARG 4 4 30415 1 . ARG 5 5 30415 1 . GLN 6 6 30415 1 . LYS 7 7 30415 1 . SER 8 8 30415 1 . MET 9 9 30415 1 . THR 10 10 30415 1 . GLU 11 11 30415 1 . PHE 12 12 30415 1 . TYR 13 13 30415 1 . HIS 14 14 30415 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 30415 _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 . . . . . . . . . . . . . 30415 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 30415 _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' . . . . . . . . . . . . . . . . 30415 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30415 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM ACR1, 0.1 mM 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 ACR1 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM 0.05 . . . 30415 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM 0.005 . . . 30415 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 30415 _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 30415 1 pH 5.90 0.01 pH 30415 1 pressure 1 . atm 30415 1 temperature 298 0.1 K 30415 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30415 _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" . . 30415 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30415 1 'structure calculation' 30415 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30415 _Software.ID 2 _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 . . 30415 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30415 2 'peak picking' 30415 2 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 30415 _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 30415 _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 . . . 30415 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 30415 _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 . . . . . . . . . . . . . . . . 30415 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30415 1 3 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30415 1 4 '1D 1H' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30415 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 30415 _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 . . . . . 30415 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 30415 _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' . . . 30415 1 2 '2D TOCSY' . . . 30415 1 3 '2D COSY' . . . 30415 1 4 '1D 1H' . . . 30415 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 3 3 LYS H H 1 8.514 . . 1 . . 118 . B 141 LYS H . 30415 1 2 . 1 1 3 3 LYS HA H 1 4.312 0.005 . 1 . . 60 . B 141 LYS HA . 30415 1 3 . 1 1 3 3 LYS HB2 H 1 1.785 0.002 . 1 . . 53 . B 141 LYS HB2 . 30415 1 4 . 1 1 3 3 LYS HB3 H 1 1.785 0.002 . 1 . . 55 . B 141 LYS HB3 . 30415 1 5 . 1 1 3 3 LYS HG2 H 1 1.446 0.006 . 1 . . 58 . B 141 LYS HG2 . 30415 1 6 . 1 1 3 3 LYS HG3 H 1 1.446 0.006 . 1 . . 59 . B 141 LYS HG3 . 30415 1 7 . 1 1 3 3 LYS HD2 H 1 1.689 0.003 . 1 . . 56 . B 141 LYS HD2 . 30415 1 8 . 1 1 3 3 LYS HD3 H 1 1.689 0.003 . 1 . . 57 . B 141 LYS HD3 . 30415 1 9 . 1 1 3 3 LYS HE2 H 1 3.002 0.003 . 1 . . 54 . B 141 LYS HE2 . 30415 1 10 . 1 1 3 3 LYS HE3 H 1 3.002 0.003 . 1 . . 52 . B 141 LYS HE3 . 30415 1 11 . 1 1 4 4 ARG HA H 1 4.314 0.003 . 1 . . 64 . B 142 ARG HA . 30415 1 12 . 1 1 4 4 ARG HB2 H 1 1.807 . . 1 . . 65 . B 142 ARG HB2 . 30415 1 13 . 1 1 4 4 ARG HB3 H 1 1.754 0.0 . 1 . . 66 . B 142 ARG HB3 . 30415 1 14 . 1 1 4 4 ARG HG2 H 1 1.638 . . 1 . . 63 . B 142 ARG HG2 . 30415 1 15 . 1 1 4 4 ARG HG3 H 1 1.638 0.0 . 1 . . 62 . B 142 ARG HG3 . 30415 1 16 . 1 1 5 5 ARG H H 1 8.475 0.006 . 1 . . 89 . B 143 ARG H . 30415 1 17 . 1 1 5 5 ARG HA H 1 4.306 0.006 . 1 . . 4 . B 143 ARG HA . 30415 1 18 . 1 1 5 5 ARG HB2 H 1 1.809 0.004 . 2 . . 50 . B 143 ARG HB2 . 30415 1 19 . 1 1 5 5 ARG HB3 H 1 1.757 0.003 . 2 . . 51 . B 143 ARG HB3 . 30415 1 20 . 1 1 5 5 ARG HG2 H 1 1.629 0.008 . 1 . . 49 . B 143 ARG HG2 . 30415 1 21 . 1 1 5 5 ARG HG3 H 1 1.629 0.008 . 1 . . 48 . B 143 ARG HG3 . 30415 1 22 . 1 1 5 5 ARG HD2 H 1 3.197 0.002 . 1 . . 42 . B 143 ARG HD2 . 30415 1 23 . 1 1 5 5 ARG HD3 H 1 3.197 0.002 . 1 . . 43 . B 143 ARG HD3 . 30415 1 24 . 1 1 6 6 GLN H H 1 8.516 0.009 . 1 . . 91 . B 144 GLN H . 30415 1 25 . 1 1 6 6 GLN HA H 1 4.321 0.009 . 1 . . 41 . B 144 GLN HA . 30415 1 26 . 1 1 6 6 GLN HB2 H 1 2.064 0.004 . 2 . . 46 . B 144 GLN HB2 . 30415 1 27 . 1 1 6 6 GLN HB3 H 1 1.972 0.005 . 2 . . 47 . B 144 GLN HB3 . 30415 1 28 . 1 1 6 6 GLN HG2 H 1 2.344 0.006 . 1 . . 44 . B 144 GLN HG2 . 30415 1 29 . 1 1 6 6 GLN HG3 H 1 2.344 0.005 . 1 . . 81 . B 144 GLN HG3 . 30415 1 30 . 1 1 6 6 GLN HE21 H 1 7.556 0.005 . 1 . . 68 . B 144 GLN HE21 . 30415 1 31 . 1 1 6 6 GLN HE22 H 1 6.886 0.003 . 1 . . 69 . B 144 GLN HE22 . 30415 1 32 . 1 1 7 7 LYS H H 1 8.351 0.003 . 1 . . 88 . B 145 LYS H . 30415 1 33 . 1 1 7 7 LYS HA H 1 4.280 0.006 . 1 . . 5 . B 145 LYS HA . 30415 1 34 . 1 1 7 7 LYS HB2 H 1 1.753 0.008 . 1 . . 11 . B 145 LYS HB2 . 30415 1 35 . 1 1 7 7 LYS HB3 H 1 1.753 0.008 . 1 . . 10 . B 145 LYS HB3 . 30415 1 36 . 1 1 7 7 LYS HG2 H 1 1.471 0.009 . 2 . . 12 . B 145 LYS HG2 . 30415 1 37 . 1 1 7 7 LYS HG3 H 1 1.325 0.005 . 2 . . 13 . B 145 LYS HG3 . 30415 1 38 . 1 1 7 7 LYS HD2 H 1 1.578 0.004 . 2 . . 8 . B 145 LYS HD2 . 30415 1 39 . 1 1 7 7 LYS HD3 H 1 1.497 0.009 . 2 . . 9 . B 145 LYS HD3 . 30415 1 40 . 1 1 7 7 LYS HE2 H 1 3.329 0.003 . 2 . . 6 . B 145 LYS HE2 . 30415 1 41 . 1 1 7 7 LYS HE3 H 1 3.113 0.002 . 2 . . 7 . B 145 LYS HE3 . 30415 1 42 . 1 1 7 7 LYS HZ1 H 1 7.544 0.007 . 1 . . 107 . B 145 LYS HZ1 . 30415 1 43 . 1 1 7 7 LYS HZ2 H 1 7.544 0.007 . 1 . . 107 . B 145 LYS HZ2 . 30415 1 44 . 1 1 7 7 LYS HZ3 H 1 7.544 0.007 . 1 . . 107 . B 145 LYS HZ3 . 30415 1 45 . 1 1 8 8 SER H H 1 8.535 0.003 . 1 . . 90 . B 146 SER H . 30415 1 46 . 1 1 8 8 SER HA H 1 4.378 0.005 . 1 . . 2 . B 146 SER HA . 30415 1 47 . 1 1 8 8 SER HB2 H 1 3.987 0.003 . 2 . . 39 . B 146 SER HB2 . 30415 1 48 . 1 1 8 8 SER HB3 H 1 3.756 0.003 . 2 . . 40 . B 146 SER HB3 . 30415 1 49 . 1 1 9 9 MET H H 1 8.660 0.002 . 1 . . 87 . B 147 MET H . 30415 1 50 . 1 1 9 9 MET HA H 1 4.529 0.004 . 1 . . 1 . B 147 MET HA . 30415 1 51 . 1 1 9 9 MET HB2 H 1 2.140 0.004 . 2 . . 36 . B 147 MET HB2 . 30415 1 52 . 1 1 9 9 MET HB3 H 1 2.237 0.005 . 2 . . 61 . B 147 MET HB3 . 30415 1 53 . 1 1 9 9 MET HG2 H 1 2.763 0.003 . 2 . . 37 . B 147 MET HG2 . 30415 1 54 . 1 1 9 9 MET HG3 H 1 2.658 0.007 . 2 . . 38 . B 147 MET HG3 . 30415 1 55 . 1 1 10 10 THR H H 1 8.033 0.004 . 1 . . 83 . B 148 THR H . 30415 1 56 . 1 1 10 10 THR HA H 1 4.129 0.004 . 1 . . 14 . B 148 THR HA . 30415 1 57 . 1 1 10 10 THR HB H 1 4.236 0.009 . 1 . . 3 . B 148 THR HB . 30415 1 58 . 1 1 10 10 THR HG21 H 1 1.126 0.005 . 1 . . 15 . B 148 THR HG21 . 30415 1 59 . 1 1 10 10 THR HG22 H 1 1.126 0.005 . 1 . . 15 . B 148 THR HG22 . 30415 1 60 . 1 1 10 10 THR HG23 H 1 1.126 0.005 . 1 . . 15 . B 148 THR HG23 . 30415 1 61 . 1 1 11 11 GLU H H 1 7.484 0.009 . 1 . . 92 . B 149 GLU H . 30415 1 62 . 1 1 11 11 GLU HA H 1 4.162 0.004 . 1 . . 20 . B 149 GLU HA . 30415 1 63 . 1 1 11 11 GLU HB2 H 1 1.825 0.003 . 1 . . 16 . B 149 GLU HB2 . 30415 1 64 . 1 1 11 11 GLU HB3 H 1 1.825 0.003 . 1 . . 17 . B 149 GLU HB3 . 30415 1 65 . 1 1 11 11 GLU HG2 H 1 2.015 0.005 . 2 . . 18 . B 149 GLU HG2 . 30415 1 66 . 1 1 11 11 GLU HG3 H 1 1.514 0.01 . 2 . . 19 . B 149 GLU HG3 . 30415 1 67 . 1 1 12 12 PHE H H 1 7.968 0.006 . 1 . . 84 . B 150 PHE H . 30415 1 68 . 1 1 12 12 PHE HA H 1 4.671 0.002 . 1 . . 23 . B 150 PHE HA . 30415 1 69 . 1 1 12 12 PHE HB2 H 1 3.150 0.009 . 2 . . 21 . B 150 PHE HB2 . 30415 1 70 . 1 1 12 12 PHE HB3 H 1 2.833 0.004 . 2 . . 22 . B 150 PHE HB3 . 30415 1 71 . 1 1 12 12 PHE HD1 H 1 7.220 0.004 . 1 . . 24 . B 150 PHE HD1 . 30415 1 72 . 1 1 12 12 PHE HD2 H 1 7.220 0.004 . 1 . . 24 . B 150 PHE HD2 . 30415 1 73 . 1 1 12 12 PHE HE1 H 1 7.298 0.004 . 1 . . 25 . B 150 PHE HE1 . 30415 1 74 . 1 1 12 12 PHE HE2 H 1 7.298 0.004 . 1 . . 25 . B 150 PHE HE2 . 30415 1 75 . 1 1 12 12 PHE HZ H 1 7.221 0.006 . 1 . . 67 . B 150 PHE HZ . 30415 1 76 . 1 1 13 13 TYR H H 1 7.932 0.006 . 1 . . 85 . B 151 TYR H . 30415 1 77 . 1 1 13 13 TYR HA H 1 4.586 0.005 . 1 . . 28 . B 151 TYR HA . 30415 1 78 . 1 1 13 13 TYR HB2 H 1 3.069 0.001 . 2 . . 26 . B 151 TYR HB2 . 30415 1 79 . 1 1 13 13 TYR HB3 H 1 2.917 0.005 . 2 . . 27 . B 151 TYR HB3 . 30415 1 80 . 1 1 13 13 TYR HD1 H 1 7.100 0.006 . 1 . . 35 . B 151 TYR HD1 . 30415 1 81 . 1 1 13 13 TYR HD2 H 1 7.100 0.006 . 1 . . 35 . B 151 TYR HD2 . 30415 1 82 . 1 1 13 13 TYR HE1 H 1 6.814 0.004 . 1 . . 34 . B 151 TYR HE1 . 30415 1 83 . 1 1 13 13 TYR HE2 H 1 6.814 0.004 . 1 . . 34 . B 151 TYR HE2 . 30415 1 84 . 1 1 14 14 HIS H H 1 7.863 0.006 . 1 . . 86 . B 152 HIS H . 30415 1 85 . 1 1 14 14 HIS HA H 1 4.401 0.001 . 1 . . 29 . B 152 HIS HA . 30415 1 86 . 1 1 14 14 HIS HB2 H 1 3.213 0.009 . 2 . . 30 . B 152 HIS HB2 . 30415 1 87 . 1 1 14 14 HIS HB3 H 1 3.072 0.005 . 2 . . 31 . B 152 HIS HB3 . 30415 1 88 . 1 1 14 14 HIS HD2 H 1 7.159 0.002 . 1 . . 32 . B 152 HIS HD2 . 30415 1 89 . 1 1 14 14 HIS HE1 H 1 8.420 0.003 . 1 . . 33 . B 152 HIS HE1 . 30415 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 30415 _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 1 181 8.48612 1.75953 143ArgH 143ArgHba -1.68391e-04 -0.00130 31.37382 40.59821 1.00000 None parabolic box sum 2 215 8.48749 4.30653 143ArgH (143Arg/142Arg)Ha -0.00113 -0.00863 38.73129 27.12522 1.00000 None lorentzian box sum 3 100 4.30674 1.81115 143ArgHa 143ArgHbb -0.00117 -0.00948 26.89258 58.10880 1.00000 None parabolic box sum 4 105 4.31085 1.62090 143ArgHa 143ArgHg* -1.80190e-04 -0.00152 21.48862 37.78533 1.00000 None parabolic box sum 5 214 4.29428 1.75934 143ArgHa 143ArgHba -0.00139 -0.01130 37.25348 30.76689 1.00000 None parabolic box sum 6 93 1.75592 8.53230 143ArgHba 144GlnH -3.60550e-04 -0.00278 54.57780 57.52937 1.00000 None parabolic box sum 7 79 4.32546 8.34816 144GlnHa 145LysH -0.00432 -0.03036 32.17734 13.10987 1.00000 None parabolic box sum 8 125 4.32498 2.06371 144GlnHa 144GlnHbb -4.82574e-04 -0.00349 22.96326 22.11848 1.00000 None parabolic box sum 9 127 4.31788 1.97327 144GlnHa 144GlnHba -1.69512e-04 -0.00130 37.64606 21.49664 1.00000 None parabolic box sum 10 62 1.96807 8.51026 144GlnHba 144GlnH -3.73003e-04 -0.00310 36.78810 16.84720 1.00000 None parabolic box sum 11 124 1.97781 2.34213 144GlnHba 144GlnHg* -0.00245 -0.01985 35.21775 14.93555 1.00000 None parabolic box sum 12 161 1.96634 8.34989 144GlnHba 145LysH -1.65144e-04 -0.00105 31.05746 11.39882 1.00000 None parabolic box sum 13 91 2.06342 8.34989 144GlnHbb 145LysH -2.73152e-04 -0.00194 36.72448 12.95112 1.00000 None parabolic box sum 14 123 2.06648 2.34036 144GlnHbb 144GlnHg* -0.00414 -0.02684 35.40974 11.72263 1.00000 None parabolic box sum 15 171 2.05736 8.50593 144GlnHbb 144GlnH -2.86541e-04 -0.00191 91.04438 12.58288 1.00000 None parabolic box sum 16 25 6.88689 7.55242 144GlnHe2a 144GlnHe2b -0.02841 -0.17524 25.74749 11.97452 1.00000 None parabolic box sum 17 212 7.56034 6.87900 144GlnHe2b 144GlnHe2a -0.02706 -0.17014 27.68722 11.52691 1.00000 None parabolic box sum 18 121 2.34490 1.97859 144GlnHg* 144GlnHba -0.00171 -0.01096 27.40381 17.98112 1.00000 None parabolic box sum 19 122 2.34490 2.07613 144GlnHg* 144GlnHbb -0.00154 -0.01240 23.93298 27.42444 1.00000 None parabolic box sum 20 138 1.49873 3.32626 145Lys(Hda/Hgb) 145LysHeb -5.48801e-04 -0.00509 106.23611 25.86555 1.00000 None parabolic box sum 21 172 1.48381 8.53020 145Lys(Hgb/Hda) 146SerH -1.83369e-04 -0.00122 38.18996 12.11378 1.00000 None parabolic box sum 22 180 8.35717 1.74993 145LysH 145LysHb* -4.13254e-04 -0.00340 28.33169 50.46909 1.00000 None parabolic box sum 23 39 4.27432 8.35076 145LysHa 145LysH -7.55625e-04 -0.00615 75.69618 16.54229 1.00000 None parabolic box sum 24 80 4.27345 8.53367 145LysHa 146SerH -0.00288 -0.02032 33.76030 14.46444 1.00000 None parabolic box sum 25 98 4.28104 1.31887 145LysHa 145LysHga -2.70639e-04 -0.00228 26.34296 22.93174 1.00000 None parabolic box sum 26 101 4.28939 1.76092 145LysHa 145LysHb* -0.00144 -0.01183 36.43792 31.17208 1.00000 None parabolic box sum 27 102 4.27660 1.46415 145LysHa 145LysHgb -1.08398e-04 -7.86449e-04 16.94778 23.81320 1.00000 None parabolic box sum 28 104 4.28695 1.58044 145LysHa 145LysHdb -2.67676e-04 -0.00202 27.18602 24.66199 1.00000 None parabolic box sum 29 34 1.74392 7.53802 145LysHb* 145LysHz* -1.20553e-04 -7.47152e-04 85.27533 10.35803 1.00000 None parabolic box sum 30 37 1.74890 8.34903 145LysHb* 145LysH -0.00172 -0.01247 50.79806 13.08580 1.00000 None parabolic box sum 31 118 1.74427 1.32921 145LysHb* 145LysHga -6.57491e-04 -0.00539 45.88297 18.17655 1.00000 None parabolic box sum 32 140 1.76297 3.32803 145LysHb* 145LysHeb -2.35826e-04 -0.00203 47.87055 25.60134 1.00000 None parabolic box sum 33 203 1.75786 3.11643 145LysHb* 145LysHea -1.85178e-04 -0.00159 51.84458 24.80069 1.00000 None parabolic box sum 34 213 1.75134 8.53293 145LysHb* 146SerH -3.58505e-04 -0.00276 54.83283 57.63740 1.00000 None parabolic box sum 35 38 1.49377 8.35136 145LysHda 145LysH -2.57840e-04 -0.00183 43.74637 13.97958 1.00000 None parabolic box sum 36 135 1.49096 3.10991 145LysHda 145LysHea -8.08889e-04 -0.00705 104.43823 26.62780 1.00000 None parabolic box sum 37 32 1.57898 7.54282 145LysHdb 145LysHz* -5.54060e-04 -0.00416 101.38922 15.12582 1.00000 None parabolic box sum 38 134 1.57608 3.11346 145LysHdb 145LysHea -0.00107 -0.00851 91.78599 25.24199 1.00000 None parabolic box sum 39 139 1.57321 3.32981 145LysHdb 145LysHeb -5.57597e-04 -0.00488 104.08920 33.57461 1.00000 None parabolic box sum 40 162 1.58150 8.35328 145LysHdb 145LysH -1.04303e-04 -6.42920e-04 104.16141 15.11178 1.00000 None parabolic box sum 41 174 1.58176 8.53193 145LysHdb 146SerH -1.31140e-04 -9.11515e-04 32.35214 13.37895 1.00000 None parabolic box sum 42 193 1.57518 1.32777 145LysHdb 145LysHga -7.64450e-04 -0.00658 238.67419 24.06022 1.00000 None parabolic box sum 43 31 3.11480 7.54162 145LysHea 145LysHz* -0.00136 -0.00959 33.51558 14.60085 1.00000 None parabolic box sum 44 110 3.11148 1.58044 145LysHea 145LysHdb -8.77892e-04 -0.00747 32.61635 26.25413 1.00000 None parabolic box sum 45 111 3.11148 1.50950 145LysHea 145LysHda -7.51278e-04 -0.00606 31.24258 36.90330 1.00000 None parabolic box sum 46 113 3.11444 1.46960 145LysHea 145LysHgb -4.73211e-04 -0.00374 29.42979 50.44731 1.00000 None parabolic box sum 47 115 3.11592 1.32034 145LysHea 145LysHga -1.04113e-04 -9.23774e-04 26.74300 25.35948 1.00000 None parabolic box sum 48 141 3.11290 3.32626 145LysHea 145LysHeb -0.00751 -0.06367 35.79374 24.94340 1.00000 None parabolic box sum 49 30 3.33313 7.53922 145LysHeb 145LysHz* -9.22586e-04 -0.00676 34.10475 14.33262 1.00000 None parabolic box sum 50 108 3.32724 1.32182 145LysHeb 145LysHga -2.71647e-04 -0.00233 30.18803 28.96843 1.00000 None parabolic box sum 51 109 3.33020 1.57896 145LysHeb 145LysHdb -7.75741e-04 -0.00644 31.37210 28.14944 1.00000 None parabolic box sum 52 112 3.33168 1.50803 145LysHeb 145LysHda -6.23828e-04 -0.00491 32.08449 34.52427 1.00000 None parabolic box sum 53 114 3.33168 1.46221 145LysHeb 145LysHgb -2.78870e-04 -0.00245 30.20179 103.96712 1.00000 None parabolic box sum 54 116 3.33020 1.76664 145LysHeb 145LysHb* -1.74005e-04 -0.00134 27.37286 46.01249 1.00000 None parabolic box sum 55 142 3.33103 3.10636 145LysHeb 145LysHea -0.00677 -0.05756 33.49437 23.58911 1.00000 None parabolic box sum 56 35 1.32227 7.54282 145LysHga 145LysHz* -8.37790e-04 -0.00639 34.43773 15.58862 1.00000 None parabolic box sum 57 119 1.33132 1.74004 145LysHga 145LysHb* -0.00114 -0.01017 44.30803 54.93084 1.00000 None parabolic box sum 58 136 1.32958 3.11168 145LysHga 145LysHea -1.95060e-04 -0.00167 43.48216 28.46408 1.00000 None parabolic box sum 59 137 1.33204 3.32449 145LysHga 145LysHeb -3.28582e-04 -0.00259 34.98334 25.84320 1.00000 None parabolic box sum 60 157 1.33108 1.57062 145LysHga 145LysHdb -0.00146 -0.01219 43.38932 30.94857 1.00000 None parabolic box sum 61 163 1.32084 8.34816 145LysHga 145LysH -1.93624e-04 -0.00125 36.41041 11.19564 1.00000 None parabolic box sum 62 173 1.31997 8.53540 145LysHga 146SerH -2.02952e-04 -0.00130 33.12643 11.38305 1.00000 None parabolic box sum 63 192 1.32978 1.47228 145LysHga 145LysHgb -0.00565 -0.04760 178.69415 44.37680 1.00000 None parabolic box sum 64 36 1.47092 8.35071 145LysHgb 145LysH -2.87470e-04 -0.00204 40.91744 12.63189 1.00000 None parabolic box sum 65 40 1.46622 7.54162 145LysHgb 145LysHz* -0.00106 -0.00787 86.92707 14.00308 1.00000 None parabolic box sum 66 191 1.46884 1.32231 145LysHgb 145LysHga -0.00576 -0.04834 41.37938 24.96346 1.00000 None parabolic box sum 67 144 7.55341 3.10991 145LysHz* 145LysHea -8.77012e-04 -0.00712 29.32606 26.39626 1.00000 None parabolic box sum 68 145 7.55341 3.32981 145LysHz* 145LysHeb -5.88563e-04 -0.00465 30.23130 27.07942 1.00000 None parabolic box sum 69 151 7.55246 1.31383 145LysHz* 145LysHga -5.57562e-04 -0.00457 29.12231 29.07388 1.00000 None parabolic box sum 70 152 7.55323 2.01042 145LysHz* 149GluHgb -0.00133 -0.01138 29.14323 28.68760 1.00000 None parabolic box sum 71 153 7.55305 1.82776 145LysHz* 149GluHb* -2.23874e-04 -0.00189 72.00499 24.16453 1.00000 None parabolic box sum 72 154 7.54886 1.57295 145LysHz* 145LysHdb -4.10932e-04 -0.00325 30.72963 24.29119 1.00000 None parabolic box sum 73 155 7.55246 1.50457 145LysHz* (149Glu/145Lys)(Hga/Hda) -0.00107 -0.00871 29.06214 37.34632 1.00000 None parabolic box sum 74 156 7.55605 1.45538 145LysHz* 145LysHgb -4.53270e-04 -0.00355 28.13253 62.45306 1.00000 None parabolic box sum 75 21 4.38559 8.03089 146SerHa 148ThrH -3.12394e-04 -0.00277 30.91934 19.36635 1.00000 None parabolic box sum 76 27 4.37345 8.53437 146SerHa 146SerH -6.54206e-04 -0.00517 36.31585 27.30953 1.00000 None parabolic box sum 77 77 4.37989 8.66101 146SerHa 147MetH -0.00205 -0.01454 29.72954 13.73142 1.00000 None parabolic box sum 78 208 4.38079 3.98623 146SerHa 146SerHbb -5.07833e-04 -0.00405 18.99611 17.07272 1.00000 None parabolic box sum 79 209 4.37749 3.76407 146SerHa 146SerHba -6.56558e-04 -0.00167 21.17627 4.62968 1.00000 None parabolic box sum 80 23 3.75477 8.03175 146SerHba 148ThrH -2.20705e-04 -0.00183 34.71111 15.35278 1.00000 None parabolic box sum 81 60 3.75591 8.53773 146SerHba 146SerH -9.11823e-04 -0.00664 31.69935 13.47867 1.00000 None parabolic box sum 82 107 3.75786 1.81856 146SerHba 149GluHb* -1.51331e-04 -0.00111 26.14810 16.40561 1.00000 None parabolic box sum 83 158 3.75438 7.48044 146SerHba 149GluH -1.87575e-04 -0.00135 35.15241 13.06488 1.00000 None parabolic box sum 84 177 3.75657 8.66086 146SerHba 147MetH -1.01389e-04 -6.95028e-04 39.37575 12.03441 1.00000 None parabolic box sum 85 206 3.75690 3.98078 146SerHba 146SerHbb -0.00531 -0.04902 31.82372 18.76457 1.00000 None parabolic box sum 86 210 3.76240 4.37143 146SerHba 146SerHa -0.00106 -0.00715 26.74185 12.00059 1.00000 None parabolic box sum 87 24 3.98535 8.03262 146SerHbb 148ThrH -1.87488e-04 -0.00159 39.07371 16.45747 1.00000 None parabolic box sum 88 59 3.98977 8.53689 146SerHbb 146SerH -6.48167e-04 -0.00444 37.73891 12.45393 1.00000 None parabolic box sum 89 143 3.98427 3.75542 146SerHbb 146SerHba -0.00543 -0.05285 29.83786 21.91044 1.00000 None parabolic box sum 90 169 3.99048 8.66101 146SerHbb 147MetH -1.56286e-04 -0.00118 38.02089 19.29557 1.00000 None parabolic box sum 91 207 3.98816 4.37614 146SerHbb 146SerHa -0.00208 -0.01509 24.96460 15.13843 1.00000 None parabolic box sum 92 8 8.66929 8.02901 147MetH 148ThrH -2.27520e-04 -0.00205 33.91533 14.76906 1.00000 None parabolic box sum 93 20 4.53186 8.03002 147MetHa 148ThrH -8.69894e-04 -0.00730 34.43830 17.50972 1.00000 None parabolic box sum 94 26 4.53058 8.65931 147MetHa 147MetH -6.54640e-04 -0.00473 30.66888 16.38010 1.00000 None parabolic box sum 95 128 4.52537 2.23218 147MetHa 147MetHbb -1.19377e-04 -0.00105 20.69542 14.51029 1.00000 None parabolic box sum 96 58 2.14194 8.65966 147MetHba 147MetH -8.63749e-04 -0.00601 34.42283 12.83334 1.00000 None parabolic box sum 97 70 2.13309 2.76071 147MetHba 147MetHgb -4.41631e-04 -0.00165 54.08606 6.96859 1.00000 None parabolic box sum 98 85 2.14404 8.03349 147MetHba 148ThrH -2.49645e-04 -0.00189 33.31155 13.64975 1.00000 None parabolic box sum 99 133 2.14165 2.64883 147MetHba 147MetHga -9.26459e-04 -0.00663 32.75734 16.77355 1.00000 None parabolic box sum 100 69 2.23340 2.76472 147MetHbb 147MetHgb -2.20166e-04 -0.00204 50.16934 10.07892 1.00000 None parabolic box sum 101 86 2.23662 8.03089 147MetHbb 148ThrH -1.46999e-04 -0.00141 35.72496 17.04893 1.00000 None parabolic box sum 102 87 2.23431 8.65846 147MetHbb 147MetH -3.44542e-04 -0.00239 32.89489 12.92876 1.00000 None parabolic box sum 103 132 2.24628 2.65415 147MetHbb 147MetHga -7.36052e-04 -0.00563 30.07513 29.05211 1.00000 None parabolic box sum 104 71 2.65868 2.76071 147MetHga 147MetHgb -0.01008 -0.07594 35.43783 18.19145 1.00000 None parabolic box sum 105 168 2.66685 8.66144 147MetHga 147MetH -2.45906e-04 -0.00174 32.30973 12.72215 1.00000 None parabolic box sum 106 176 2.76712 8.66326 147MetHgb 147MetH -1.03466e-04 -6.41749e-04 41.78458 10.89218 1.00000 None parabolic box sum 107 3 8.04095 7.47806 148ThrH 149GluH -4.43478e-04 -0.00304 31.93663 11.81318 1.00000 None parabolic box sum 108 7 8.03958 8.65986 148ThrH 147MetH -4.51815e-04 -0.00312 27.61844 13.05456 1.00000 None parabolic box sum 109 182 8.04875 1.12115 148ThrH 148ThrHg2* -2.86900e-04 -0.00203 33.81331 12.75597 1.00000 None parabolic box sum 110 42 4.12553 8.02829 148ThrHa 148ThrH -0.00101 -0.00912 31.53888 15.16422 1.00000 None parabolic box sum 111 74 4.12545 7.48404 148ThrHa 149GluH -0.00152 -0.01050 38.11144 12.33988 1.00000 None parabolic box sum 112 167 4.13399 1.11846 148ThrHa 148ThrHg2* -0.00102 -0.00757 34.48530 13.78014 1.00000 None parabolic box sum 113 28 4.23302 8.03262 148ThrHb 148ThrH -7.22135e-04 -0.00609 36.43678 15.94281 1.00000 None parabolic box sum 114 78 4.25021 7.47924 148ThrHb 149GluH -3.12497e-04 -0.00231 112.90323 19.13309 1.00000 None parabolic box sum 115 166 4.22791 1.12984 148ThrHb 148ThrHg2* -0.00150 -0.01234 26.73383 11.86018 1.00000 None parabolic box sum 116 10 1.12896 7.48131 148ThrHg2* 149GluH -1.08899e-04 -5.61897e-04 21.97291 8.61287 1.00000 None parabolic box sum 117 41 1.12770 8.02866 148ThrHg2* 148ThrH -5.56733e-04 -0.00461 27.78895 14.50370 1.00000 None parabolic box sum 118 5 7.49028 8.02994 149GluH 148ThrH -4.24951e-04 -0.00347 28.24114 14.25010 1.00000 None parabolic box sum 119 6 7.48890 7.96366 149GluH 150PheH -2.18012e-04 -0.00187 27.30724 16.14082 1.00000 None parabolic box sum 120 183 7.49275 2.00950 149GluH 149GluHgb -3.11927e-04 -0.00272 76.16815 28.16950 1.00000 None parabolic box sum 121 184 7.48783 1.81936 149GluH 149GluHb* -6.11340e-04 -0.00456 32.08908 20.88512 1.00000 None parabolic box sum 122 185 7.48558 1.50085 149GluH 149GluHga -1.40430e-04 -0.00108 77.22355 27.24333 1.00000 None parabolic box sum 123 11 4.16194 7.96501 149GluHa 150PheH -0.00164 -0.01363 30.53363 16.84089 1.00000 None parabolic box sum 124 46 4.16504 7.48044 149GluHa 149GluH -7.74753e-04 -0.00635 56.08281 14.31400 1.00000 None parabolic box sum 125 76 4.16384 7.54042 149GluHa 145LysHz* -1.46595e-04 -0.00100 30.79210 13.77183 1.00000 None parabolic box sum 126 99 4.16337 1.81754 149GluHa 149GluHb* -0.00253 -0.01929 29.45215 21.41813 1.00000 None parabolic box sum 127 106 4.16303 1.50616 149GluHa 149GluHga -1.58764e-04 -0.00132 24.25737 26.20484 1.00000 None parabolic box sum 128 126 4.15651 2.02292 149GluHa 149GluHgb -1.78242e-04 -0.00160 27.10521 38.05814 1.00000 None parabolic box sum 129 43 1.82429 7.48164 149GluHb* 149GluH -0.00163 -0.01106 30.58119 12.04587 1.00000 None parabolic box sum 130 88 1.82590 7.96501 149GluHb* 150PheH -4.97024e-04 -0.00409 30.42072 16.06059 1.00000 None parabolic box sum 131 95 1.82069 7.54042 149GluHb* 145LysHz* -2.53821e-04 -0.00173 29.74214 12.16565 1.00000 None parabolic box sum 132 165 1.83043 3.75520 149GluHb* 146SerHba -2.25176e-04 -0.00231 31.32511 28.26578 1.00000 None parabolic box sum 133 204 1.82330 4.15801 149GluHb* 149GluHa -0.00413 -0.02893 30.78637 13.69245 1.00000 None parabolic box sum 134 45 1.51300 7.48044 149GluHga 149GluH -3.16000e-04 -0.00211 32.76135 11.42059 1.00000 None parabolic box sum 135 89 1.51056 7.96384 149GluHga 150PheH -2.13400e-04 -0.00176 30.24764 15.47572 1.00000 None parabolic box sum 136 96 1.51516 7.21668 149GluHga 150PheHd* -2.43927e-04 -0.00168 35.31289 12.59349 1.00000 None parabolic box sum 137 120 1.51519 2.00670 149GluHga 149GluHgb -0.00466 -0.03948 36.89986 28.81770 1.00000 None parabolic box sum 138 164 1.51061 7.29690 149GluHga 150PheHe* -1.18384e-04 -7.95501e-04 31.07809 12.56139 1.00000 None parabolic box sum 139 44 2.01143 7.47924 149GluHgb 149GluH -9.51157e-04 -0.00671 33.72821 12.98522 1.00000 None parabolic box sum 140 90 2.01401 7.96327 149GluHgb 150PheH -3.16998e-04 -0.00261 35.17820 16.23911 1.00000 None parabolic box sum 141 94 2.01503 7.53922 149GluHgb 145LysHz* -0.00206 -0.01486 34.27726 14.46530 1.00000 None parabolic box sum 142 117 2.01417 1.50772 149GluHgb 149GluHga -0.00479 -0.03999 33.28633 26.89144 1.00000 None parabolic box sum 143 175 2.02239 8.02986 149GluHgb 148ThrH -8.30949e-05 -6.06931e-04 32.36819 13.33797 1.00000 None parabolic box sum 144 190 2.00662 1.82674 149GluHgb 149GluHb* -0.00374 -0.03076 33.13502 18.19718 1.00000 None parabolic box sum 145 4 7.97293 7.47806 150PheH 149GluH -4.20848e-04 -0.00279 70.88368 11.83295 1.00000 None parabolic box sum 146 178 7.96610 1.81591 150PheH 149GluHb* -2.42134e-04 -0.00185 28.21564 21.30178 1.00000 None parabolic box sum 147 179 7.97210 2.00545 150PheH 149GluHgb -1.55974e-04 -0.00126 31.37554 23.78397 1.00000 None parabolic box sum 148 194 7.97183 1.51045 150PheH 149GluHga -1.27929e-04 -9.81798e-04 30.43534 34.23313 1.00000 None parabolic box sum 149 195 7.96925 2.83014 150PheH 150PheHba -5.80036e-04 -0.00393 31.20704 12.26251 1.00000 None parabolic box sum 150 198 7.96653 3.14643 150PheH 150PheHbb -2.91297e-04 -0.00207 34.95469 22.95524 1.00000 None parabolic box sum 151 14 4.67127 7.92670 150PheHa 151TyrH -5.76063e-04 -0.00520 159.31519 50.86511 1.00000 None parabolic box sum 152 49 4.67246 7.96868 150PheHa 150PheH -6.29822e-04 -0.00444 112.29716 18.56341 1.00000 None parabolic box sum 153 13 2.82570 7.29210 150PheHba 150PheHe* -1.63209e-04 -0.00125 25.63516 14.09077 1.00000 None parabolic box sum 154 48 2.83389 7.96674 150PheHba 150PheH -0.00102 -0.00712 33.10293 16.22507 1.00000 None parabolic box sum 155 51 2.83649 7.21823 150PheHba 150PheHd* -0.00198 -0.01482 32.49771 14.36271 1.00000 None parabolic box sum 156 84 2.83042 7.93033 150PheHba 151TyrH -1.53195e-04 -0.00164 33.57518 41.66221 1.00000 None parabolic box sum 157 131 2.83635 3.14715 150PheHba 150PheHbb -0.00908 -0.06401 34.02680 12.51927 1.00000 None parabolic box sum 158 12 3.13692 7.29937 150PheHbb 150PheHe* -1.02227e-04 -9.85443e-04 103.65076 19.47926 1.00000 None parabolic box sum 159 47 3.15787 7.96327 150PheHbb 150PheH -4.38610e-04 -0.00352 33.60441 16.45633 1.00000 None parabolic box sum 160 50 3.15659 7.21688 150PheHbb 150PheHd* -8.61700e-04 -0.00658 34.01477 14.71633 1.00000 None parabolic box sum 161 83 3.16047 7.92947 150PheHbb 151TyrH -2.19000e-04 -0.00198 32.48912 39.61818 1.00000 None parabolic box sum 162 130 3.14487 2.83326 150PheHbb 150PheHba -0.00867 -0.05303 30.75600 10.66522 1.00000 None parabolic box sum 163 9 7.22589 7.96448 150PheHd* 150PheH -2.62799e-04 -0.00236 26.07388 25.87300 1.00000 None parabolic box sum 164 146 7.21977 3.15268 150PheHd* 150PheHbb -2.61849e-04 -0.00344 24.77977 29.30428 1.00000 None parabolic box sum 165 148 7.21834 2.82972 150PheHd* 150PheHba -0.00120 -0.00794 28.03596 11.95245 1.00000 None parabolic box sum 166 150 7.22256 1.51040 150PheHd* 149GluHga -1.19250e-04 -7.79554e-04 23.10568 19.64432 1.00000 None parabolic box sum 167 201 7.30320 2.83004 150PheHe* 150PheHba -1.48552e-04 -9.20545e-04 15.44076 13.02247 1.00000 None parabolic box sum 168 202 7.30590 3.15461 150PheHe* 150PheHbb -6.82967e-05 -7.80109e-04 17.85704 39.14019 1.00000 None parabolic box sum 169 196 7.94199 2.92012 151TyrH 151TyrHba -4.35862e-04 -0.00306 31.77501 12.92504 1.00000 None parabolic box sum 170 197 7.94199 3.06463 151TyrH 151TyrHbb -1.11783e-04 -0.00155 68.80124 31.11878 1.00000 None parabolic box sum 171 54 4.59076 7.93050 151TyrHa 151TyrH -5.52856e-04 -0.00576 161.79079 56.80036 1.00000 None parabolic box sum 172 75 4.58300 7.86792 151TyrHa 152HisH -0.00116 -0.01043 37.52915 17.24351 1.00000 None parabolic box sum 173 16 2.90759 7.09951 151TyrHba 151TyrHd* -3.09029e-04 -0.00316 36.18288 17.00538 1.00000 None parabolic box sum 174 52 2.92057 7.92947 151TyrHba 151TyrH -7.85673e-04 -0.00702 32.98773 15.77030 1.00000 None parabolic box sum 175 82 2.92144 7.86272 151TyrHba 152HisH -1.54908e-04 -9.24357e-04 29.85963 13.73601 1.00000 None parabolic box sum 176 15 3.06768 7.09731 151TyrHbb 151TyrHd* -4.71210e-04 -0.00448 36.00808 16.79561 1.00000 None parabolic box sum 177 53 3.06858 7.93033 151TyrHbb 151TyrH -4.49960e-04 -0.00393 32.93558 16.15859 1.00000 None parabolic box sum 178 147 7.10475 3.06912 151TyrHd* 151TyrHbb -1.72438e-04 -0.00232 27.38891 32.60833 1.00000 None parabolic box sum 179 149 7.10662 2.91484 151TyrHd* 151TyrHba -3.11438e-04 -0.00212 27.66315 21.45423 1.00000 None parabolic box sum 180 211 7.10379 7.92974 151TyrHd* 151TyrH -1.31345e-04 -0.00125 23.30226 20.65301 1.00000 None parabolic box sum 181 57 6.81654 7.08874 151TyrHe* 151TyrHd* -0.01157 -0.05514 26.69285 8.15065 1.00000 None parabolic box sum 182 199 7.88473 3.07008 152HisH (152His/151Tyr)Hb* -1.76396e-04 -0.00166 59.76254 36.06998 1.00000 None parabolic box sum 183 200 7.88473 2.90921 152HisH 151TyrHba -1.20548e-04 -8.41271e-04 74.09115 44.47997 1.00000 None parabolic box sum 184 55 4.40129 7.85919 152HisHa 152HisH -2.74950e-04 -0.00176 34.58961 13.70448 1.00000 None parabolic box sum 185 216 4.31532 8.47038 (142Arg/143Arg)Ha 143ArgH -0.00338 -0.02520 33.50182 17.17072 1.00000 None parabolic box sum 186 64 1.75410 8.47125 (143Arg/142Arg)Hba 143ArgH -9.33032e-04 -0.00681 67.97451 16.31792 1.00000 None parabolic box sum 187 63 1.80697 8.46952 (143Arg/142Arg)Hbb 143ArgH -7.90055e-04 -0.00608 72.37666 16.58499 1.00000 None parabolic box sum 188 65 1.63794 8.47125 (143Arg/142Arg)Hg* 143ArgH -2.77541e-04 -0.00210 160.05051 16.87356 1.00000 None parabolic box sum 189 81 4.30379 8.50939 (143Arg/144Gln)Ha 144GlnH -0.00219 -0.01783 36.04476 55.03142 1.00000 None parabolic box sum 190 33 1.50581 7.53922 (145Lys/149Glu)(Hda/Hga) 145LysHz* -0.00186 -0.01345 45.28463 14.32403 1.00000 None parabolic box sum 191 56 3.07018 7.86139 (151Tyr/152His)Hb* 152HisH -3.25696e-04 -0.00193 37.67644 14.75559 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 . . 9615.385 Hz . . . 4.791 . . 30415 1 2 . . H 1 H . . 9615.385 Hz . . . 4.781 . . 30415 1 stop_ save_