data_30433 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30433 _Entry.Title ; CSP2-E1Ad10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-12 _Entry.Accession_date 2018-03-12 _Entry.Last_release_date 2018-07-17 _Entry.Original_release_date 2018-07-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 30433 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 Y. Yang Y. . . . 30433 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CSP . 30433 'SIGNALING PROTEIN' . 30433 pneumococcus . 30433 'quorum sensing' . 30433 'signaling molecule' . 30433 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30433 spectral_peak_list 1 30433 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 30433 '15N chemical shifts' 14 30433 '1H chemical shifts' 107 30433 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 . . 2019-01-10 2018-03-12 update BMRB 'update entry citation' 30433 1 . . 2018-08-22 2018-03-12 original author 'original release' 30433 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30432 CSP2-d10 30433 BMRB 30434 CSP2-l14 30433 PDB 6COU . 30433 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30433 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.biochem.8b00653 _Citation.PubMed_ID 30125091 _Citation.Full_citation . _Citation.Title ; Structural Characterization of Competence-Stimulating Peptide Analogues Reveals Key Features for ComD1 and ComD2 Receptor Binding in Streptococcus pneumoniae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 57 _Citation.Journal_issue 36 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 5359 _Citation.Page_last 5369 _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 Y. Yang Y. . . . 30433 1 2 G. Cornilescu G. . . . 30433 1 3 Y. Tal-Gan Y. . . . 30433 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30433 _Assembly.ID 1 _Assembly.Name 'Competence-stimulating peptide type 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 . . . . . . 30433 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30433 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Competence-stimulating peptide type 2' _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 ; AMRISRIILDFLFLRKK ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _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 25-41' _Entity.Mutation E1A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2125.690 _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 CSP-2 na 30433 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 . ALA . 30433 1 2 . MET . 30433 1 3 . ARG . 30433 1 4 . ILE . 30433 1 5 . SER . 30433 1 6 . ARG . 30433 1 7 . ILE . 30433 1 8 . ILE . 30433 1 9 . LEU . 30433 1 10 . ASP . 30433 1 11 . PHE . 30433 1 12 . LEU . 30433 1 13 . PHE . 30433 1 14 . LEU . 30433 1 15 . ARG . 30433 1 16 . LYS . 30433 1 17 . LYS . 30433 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 . ALA 1 1 30433 1 . MET 2 2 30433 1 . ARG 3 3 30433 1 . ILE 4 4 30433 1 . SER 5 5 30433 1 . ARG 6 6 30433 1 . ILE 7 7 30433 1 . ILE 8 8 30433 1 . LEU 9 9 30433 1 . ASP 10 10 30433 1 . PHE 11 11 30433 1 . LEU 12 12 30433 1 . PHE 13 13 30433 1 . LEU 14 14 30433 1 . ARG 15 15 30433 1 . LYS 16 16 30433 1 . LYS 17 17 30433 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 30433 _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 . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . 30433 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 30433 _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' . . . . . . . . . . . . . . . . 30433 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30433 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '250 mM D DPC, 1.9 mM competence stimulating peptide type 2 mutant-CSP2E1Ad10, 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 DPC D . . . . . . 250 . . mM . . . . 30433 1 2 'competence stimulating peptide type 2 mutant-CSP2E1Ad10' 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 30433 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 30433 _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' 0.15 . M 30433 1 pH 7.4 . pH 30433 1 pressure 1 . atm 30433 1 temperature 298 . K 30433 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30433 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30433 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30433 1 'structure calculation' 30433 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30433 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30433 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30433 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 30433 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30433 _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 Bruker Avance . 900 . . . 30433 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 30433 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30433 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30433 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30433 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30433 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30433 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 30433 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 30433 1 H 1 water protons . . . . ppm 4.771 na direct 1.000000000 . . . . . 30433 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30433 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 30433 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 30433 1 2 '2D 1H-1H TOCSY' . . . 30433 1 3 '2D 1H-1H NOESY' . . . 30433 1 4 '2D 1H-15N HSQC' . . . 30433 1 5 '2D 1H-13C HSQC' . . . 30433 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 MET HA H 1 4.410 0.00 . . . . . . A 2 MET HA . 30433 1 2 . 1 1 2 2 MET HB2 H 1 2.007 0.00 . . . . . . A 2 MET HB2 . 30433 1 3 . 1 1 2 2 MET HG2 H 1 2.561 0.00 . . . . . . A 2 MET HG2 . 30433 1 4 . 1 1 2 2 MET HG3 H 1 2.501 0.00 . . . . . . A 2 MET HG3 . 30433 1 5 . 1 1 2 2 MET CA C 13 53.206 0.00 . . . . . . A 2 MET CA . 30433 1 6 . 1 1 3 3 ARG H H 1 8.607 0.00 . . . . . . A 3 ARG H . 30433 1 7 . 1 1 3 3 ARG HA H 1 4.388 0.01 . . . . . . A 3 ARG HA . 30433 1 8 . 1 1 3 3 ARG HB2 H 1 1.954 0.00 . . . . . . A 3 ARG HB2 . 30433 1 9 . 1 1 3 3 ARG HB3 H 1 1.790 0.00 . . . . . . A 3 ARG HB3 . 30433 1 10 . 1 1 3 3 ARG HG2 H 1 1.696 0.00 . . . . . . A 3 ARG HG2 . 30433 1 11 . 1 1 3 3 ARG HG3 H 1 1.597 0.00 . . . . . . A 3 ARG HG3 . 30433 1 12 . 1 1 3 3 ARG HD2 H 1 3.191 0.00 . . . . . . A 3 ARG HD2 . 30433 1 13 . 1 1 3 3 ARG CA C 13 53.868 0.00 . . . . . . A 3 ARG CA . 30433 1 14 . 1 1 3 3 ARG CB C 13 27.742 0.00 . . . . . . A 3 ARG CB . 30433 1 15 . 1 1 3 3 ARG N N 15 123.389 0.00 . . . . . . A 3 ARG N . 30433 1 16 . 1 1 4 4 ILE H H 1 8.876 0.00 . . . . . . A 4 ILE H . 30433 1 17 . 1 1 4 4 ILE HA H 1 3.782 0.00 . . . . . . A 4 ILE HA . 30433 1 18 . 1 1 4 4 ILE HB H 1 1.945 0.00 . . . . . . A 4 ILE HB . 30433 1 19 . 1 1 4 4 ILE HG12 H 1 1.569 0.00 . . . . . . A 4 ILE HG12 . 30433 1 20 . 1 1 4 4 ILE HG13 H 1 1.251 0.00 . . . . . . A 4 ILE HG13 . 30433 1 21 . 1 1 4 4 ILE HG21 H 1 0.887 0.00 . . . . . . A 4 ILE HG21 . 30433 1 22 . 1 1 4 4 ILE HG22 H 1 0.887 0.00 . . . . . . A 4 ILE HG22 . 30433 1 23 . 1 1 4 4 ILE HG23 H 1 0.887 0.00 . . . . . . A 4 ILE HG23 . 30433 1 24 . 1 1 4 4 ILE CA C 13 61.105 0.00 . . . . . . A 4 ILE CA . 30433 1 25 . 1 1 4 4 ILE CB C 13 34.873 0.00 . . . . . . A 4 ILE CB . 30433 1 26 . 1 1 4 4 ILE N N 15 122.279 0.00 . . . . . . A 4 ILE N . 30433 1 27 . 1 1 5 5 SER H H 1 8.535 0.00 . . . . . . A 5 SER H . 30433 1 28 . 1 1 5 5 SER HA H 1 3.879 0.00 . . . . . . A 5 SER HA . 30433 1 29 . 1 1 5 5 SER HB2 H 1 3.822 0.00 . . . . . . A 5 SER HB2 . 30433 1 30 . 1 1 5 5 SER CA C 13 59.205 0.00 . . . . . . A 5 SER CA . 30433 1 31 . 1 1 5 5 SER CB C 13 59.602 0.00 . . . . . . A 5 SER CB . 30433 1 32 . 1 1 5 5 SER N N 15 115.515 0.00 . . . . . . A 5 SER N . 30433 1 33 . 1 1 6 6 ARG H H 1 7.260 0.00 . . . . . . A 6 ARG H . 30433 1 34 . 1 1 6 6 ARG HA H 1 4.062 0.00 . . . . . . A 6 ARG HA . 30433 1 35 . 1 1 6 6 ARG HB2 H 1 2.002 0.00 . . . . . . A 6 ARG HB2 . 30433 1 36 . 1 1 6 6 ARG HB3 H 1 1.921 0.00 . . . . . . A 6 ARG HB3 . 30433 1 37 . 1 1 6 6 ARG HG2 H 1 1.699 0.00 . . . . . . A 6 ARG HG2 . 30433 1 38 . 1 1 6 6 ARG HD2 H 1 3.196 0.00 . . . . . . A 6 ARG HD2 . 30433 1 39 . 1 1 6 6 ARG HE H 1 7.651 0.00 . . . . . . A 6 ARG HE . 30433 1 40 . 1 1 6 6 ARG CA C 13 55.091 0.00 . . . . . . A 6 ARG CA . 30433 1 41 . 1 1 6 6 ARG CB C 13 27.105 0.00 . . . . . . A 6 ARG CB . 30433 1 42 . 1 1 7 7 ILE H H 1 7.716 0.00 . . . . . . A 7 ILE H . 30433 1 43 . 1 1 7 7 ILE HA H 1 3.802 0.00 . . . . . . A 7 ILE HA . 30433 1 44 . 1 1 7 7 ILE HB H 1 1.989 0.00 . . . . . . A 7 ILE HB . 30433 1 45 . 1 1 7 7 ILE HG12 H 1 1.674 0.00 . . . . . . A 7 ILE HG12 . 30433 1 46 . 1 1 7 7 ILE HG13 H 1 1.161 0.00 . . . . . . A 7 ILE HG13 . 30433 1 47 . 1 1 7 7 ILE HG21 H 1 0.865 0.00 . . . . . . A 7 ILE HG21 . 30433 1 48 . 1 1 7 7 ILE HG22 H 1 0.865 0.00 . . . . . . A 7 ILE HG22 . 30433 1 49 . 1 1 7 7 ILE HG23 H 1 0.865 0.00 . . . . . . A 7 ILE HG23 . 30433 1 50 . 1 1 7 7 ILE HD11 H 1 0.826 0.00 . . . . . . A 7 ILE HD11 . 30433 1 51 . 1 1 7 7 ILE HD12 H 1 0.826 0.00 . . . . . . A 7 ILE HD12 . 30433 1 52 . 1 1 7 7 ILE HD13 H 1 0.826 0.00 . . . . . . A 7 ILE HD13 . 30433 1 53 . 1 1 7 7 ILE CA C 13 61.629 0.00 . . . . . . A 7 ILE CA . 30433 1 54 . 1 1 7 7 ILE CB C 13 35.362 0.00 . . . . . . A 7 ILE CB . 30433 1 55 . 1 1 7 7 ILE N N 15 120.159 0.00 . . . . . . A 7 ILE N . 30433 1 56 . 1 1 8 8 ILE H H 1 7.832 0.00 . . . . . . A 8 ILE H . 30433 1 57 . 1 1 8 8 ILE HA H 1 3.674 0.00 . . . . . . A 8 ILE HA . 30433 1 58 . 1 1 8 8 ILE HB H 1 1.853 0.00 . . . . . . A 8 ILE HB . 30433 1 59 . 1 1 8 8 ILE HG12 H 1 1.751 0.00 . . . . . . A 8 ILE HG12 . 30433 1 60 . 1 1 8 8 ILE HG13 H 1 1.033 0.00 . . . . . . A 8 ILE HG13 . 30433 1 61 . 1 1 8 8 ILE HG21 H 1 0.864 0.00 . . . . . . A 8 ILE HG21 . 30433 1 62 . 1 1 8 8 ILE HG22 H 1 0.864 0.00 . . . . . . A 8 ILE HG22 . 30433 1 63 . 1 1 8 8 ILE HG23 H 1 0.864 0.00 . . . . . . A 8 ILE HG23 . 30433 1 64 . 1 1 8 8 ILE HD11 H 1 0.770 0.00 . . . . . . A 8 ILE HD11 . 30433 1 65 . 1 1 8 8 ILE HD12 H 1 0.770 0.00 . . . . . . A 8 ILE HD12 . 30433 1 66 . 1 1 8 8 ILE HD13 H 1 0.770 0.00 . . . . . . A 8 ILE HD13 . 30433 1 67 . 1 1 8 8 ILE CA C 13 61.654 0.00 . . . . . . A 8 ILE CA . 30433 1 68 . 1 1 8 8 ILE CB C 13 35.383 0.00 . . . . . . A 8 ILE CB . 30433 1 69 . 1 1 8 8 ILE N N 15 118.339 0.00 . . . . . . A 8 ILE N . 30433 1 70 . 1 1 9 9 LEU H H 1 8.076 0.00 . . . . . . A 9 LEU H . 30433 1 71 . 1 1 9 9 LEU HA H 1 3.885 0.00 . . . . . . A 9 LEU HA . 30433 1 72 . 1 1 9 9 LEU HB2 H 1 1.782 0.00 . . . . . . A 9 LEU HB2 . 30433 1 73 . 1 1 9 9 LEU HB3 H 1 1.507 0.00 . . . . . . A 9 LEU HB3 . 30433 1 74 . 1 1 9 9 LEU HD11 H 1 0.862 0.00 . . . . . . A 9 LEU HD11 . 30433 1 75 . 1 1 9 9 LEU HD12 H 1 0.862 0.00 . . . . . . A 9 LEU HD12 . 30433 1 76 . 1 1 9 9 LEU HD13 H 1 0.862 0.00 . . . . . . A 9 LEU HD13 . 30433 1 77 . 1 1 9 9 LEU CA C 13 55.936 0.00 . . . . . . A 9 LEU CA . 30433 1 78 . 1 1 9 9 LEU CB C 13 38.830 0.00 . . . . . . A 9 LEU CB . 30433 1 79 . 1 1 9 9 LEU N N 15 118.855 0.00 . . . . . . A 9 LEU N . 30433 1 80 . 1 1 10 10 ASP H H 1 8.417 0.00 . . . . . . A 10 DAS H . 30433 1 81 . 1 1 10 10 ASP N N 15 114.940 0.00 . . . . . . A 10 DAS N . 30433 1 82 . 1 1 10 10 ASP CA C 13 51.979 0.00 . . . . . . A 10 DAS CA . 30433 1 83 . 1 1 10 10 ASP CB C 13 37.272 0.00 . . . . . . A 10 DAS CB . 30433 1 84 . 1 1 10 10 ASP HA H 1 4.247 0.00 . . . . . . A 10 DAS HA . 30433 1 85 . 1 1 10 10 ASP HB2 H 1 3.001 0.00 . . . . . . A 10 DAS HB2 . 30433 1 86 . 1 1 10 10 ASP HB3 H 1 2.614 0.00 . . . . . . A 10 DAS HB3 . 30433 1 87 . 1 1 11 11 PHE H H 1 7.683 0.00 . . . . . . A 11 PHE H . 30433 1 88 . 1 1 11 11 PHE HA H 1 4.269 0.01 . . . . . . A 11 PHE HA . 30433 1 89 . 1 1 11 11 PHE HB2 H 1 3.198 0.00 . . . . . . A 11 PHE HB2 . 30433 1 90 . 1 1 11 11 PHE HE2 H 1 7.187 0.00 . . . . . . A 11 PHE HE2 . 30433 1 91 . 1 1 11 11 PHE CA C 13 58.279 0.00 . . . . . . A 11 PHE CA . 30433 1 92 . 1 1 11 11 PHE CB C 13 40.765 0.00 . . . . . . A 11 PHE CB . 30433 1 93 . 1 1 11 11 PHE N N 15 118.807 0.00 . . . . . . A 11 PHE N . 30433 1 94 . 1 1 12 12 LEU H H 1 8.077 0.00 . . . . . . A 12 LEU H . 30433 1 95 . 1 1 12 12 LEU HA H 1 3.794 0.00 . . . . . . A 12 LEU HA . 30433 1 96 . 1 1 12 12 LEU HB2 H 1 1.866 0.00 . . . . . . A 12 LEU HB2 . 30433 1 97 . 1 1 12 12 LEU HB3 H 1 1.681 0.00 . . . . . . A 12 LEU HB3 . 30433 1 98 . 1 1 12 12 LEU HG H 1 1.103 0.00 . . . . . . A 12 LEU HG . 30433 1 99 . 1 1 12 12 LEU HD11 H 1 0.860 0.00 . . . . . . A 12 LEU HD11 . 30433 1 100 . 1 1 12 12 LEU HD12 H 1 0.860 0.00 . . . . . . A 12 LEU HD12 . 30433 1 101 . 1 1 12 12 LEU HD13 H 1 0.860 0.00 . . . . . . A 12 LEU HD13 . 30433 1 102 . 1 1 12 12 LEU HD21 H 1 0.781 0.00 . . . . . . A 12 LEU HD21 . 30433 1 103 . 1 1 12 12 LEU HD22 H 1 0.781 0.00 . . . . . . A 12 LEU HD22 . 30433 1 104 . 1 1 12 12 LEU HD23 H 1 0.781 0.00 . . . . . . A 12 LEU HD23 . 30433 1 105 . 1 1 12 12 LEU CA C 13 54.518 0.00 . . . . . . A 12 LEU CA . 30433 1 106 . 1 1 12 12 LEU N N 15 117.199 0.00 . . . . . . A 12 LEU N . 30433 1 107 . 1 1 13 13 PHE H H 1 8.147 0.00 . . . . . . A 13 PHE H . 30433 1 108 . 1 1 13 13 PHE HA H 1 4.488 0.00 . . . . . . A 13 PHE HA . 30433 1 109 . 1 1 13 13 PHE HB2 H 1 3.238 0.00 . . . . . . A 13 PHE HB2 . 30433 1 110 . 1 1 13 13 PHE HB3 H 1 3.018 0.00 . . . . . . A 13 PHE HB3 . 30433 1 111 . 1 1 13 13 PHE HE2 H 1 7.342 0.00 . . . . . . A 13 PHE HE2 . 30433 1 112 . 1 1 13 13 PHE HZ H 1 7.244 0.00 . . . . . . A 13 PHE HZ . 30433 1 113 . 1 1 13 13 PHE CA C 13 55.910 0.00 . . . . . . A 13 PHE CA . 30433 1 114 . 1 1 13 13 PHE CB C 13 36.464 0.00 . . . . . . A 13 PHE CB . 30433 1 115 . 1 1 13 13 PHE N N 15 115.161 0.00 . . . . . . A 13 PHE N . 30433 1 116 . 1 1 14 14 LEU H H 1 7.805 0.00 . . . . . . A 14 LEU H . 30433 1 117 . 1 1 14 14 LEU HA H 1 4.250 0.00 . . . . . . A 14 LEU HA . 30433 1 118 . 1 1 14 14 LEU HB2 H 1 1.738 0.00 . . . . . . A 14 LEU HB2 . 30433 1 119 . 1 1 14 14 LEU HB3 H 1 1.546 0.00 . . . . . . A 14 LEU HB3 . 30433 1 120 . 1 1 14 14 LEU HG H 1 1.638 0.00 . . . . . . A 14 LEU HG . 30433 1 121 . 1 1 14 14 LEU CA C 13 53.219 0.00 . . . . . . A 14 LEU CA . 30433 1 122 . 1 1 14 14 LEU CB C 13 39.444 0.00 . . . . . . A 14 LEU CB . 30433 1 123 . 1 1 14 14 LEU N N 15 120.454 0.00 . . . . . . A 14 LEU N . 30433 1 124 . 1 1 15 15 ARG H H 1 7.874 0.00 . . . . . . A 15 ARG H . 30433 1 125 . 1 1 15 15 ARG HA H 1 4.161 0.00 . . . . . . A 15 ARG HA . 30433 1 126 . 1 1 15 15 ARG HB2 H 1 1.736 0.00 . . . . . . A 15 ARG HB2 . 30433 1 127 . 1 1 15 15 ARG HB3 H 1 1.671 0.00 . . . . . . A 15 ARG HB3 . 30433 1 128 . 1 1 15 15 ARG HG2 H 1 1.494 0.00 . . . . . . A 15 ARG HG2 . 30433 1 129 . 1 1 15 15 ARG HD2 H 1 2.989 0.00 . . . . . . A 15 ARG HD2 . 30433 1 130 . 1 1 15 15 ARG HE H 1 7.419 0.00 . . . . . . A 15 ARG HE . 30433 1 131 . 1 1 15 15 ARG CA C 13 53.422 0.00 . . . . . . A 15 ARG CA . 30433 1 132 . 1 1 15 15 ARG CB C 13 27.679 0.00 . . . . . . A 15 ARG CB . 30433 1 133 . 1 1 15 15 ARG N N 15 120.733 0.00 . . . . . . A 15 ARG N . 30433 1 134 . 1 1 16 16 LYS H H 1 8.048 0.00 . . . . . . A 16 LYS H . 30433 1 135 . 1 1 16 16 LYS HA H 1 4.220 0.00 . . . . . . A 16 LYS HA . 30433 1 136 . 1 1 16 16 LYS HB2 H 1 1.790 0.00 . . . . . . A 16 LYS HB2 . 30433 1 137 . 1 1 16 16 LYS HB3 H 1 1.667 0.00 . . . . . . A 16 LYS HB3 . 30433 1 138 . 1 1 16 16 LYS HG2 H 1 1.380 0.00 . . . . . . A 16 LYS HG2 . 30433 1 139 . 1 1 16 16 LYS HD2 H 1 1.612 0.00 . . . . . . A 16 LYS HD2 . 30433 1 140 . 1 1 16 16 LYS CA C 13 53.612 0.00 . . . . . . A 16 LYS CA . 30433 1 141 . 1 1 16 16 LYS CB C 13 30.267 0.00 . . . . . . A 16 LYS CB . 30433 1 142 . 1 1 16 16 LYS N N 15 122.203 0.00 . . . . . . A 16 LYS N . 30433 1 143 . 1 1 17 17 LYS H H 1 7.845 0.00 . . . . . . A 17 LYS H . 30433 1 144 . 1 1 17 17 LYS HA H 1 4.055 0.00 . . . . . . A 17 LYS HA . 30433 1 145 . 1 1 17 17 LYS HB2 H 1 1.737 0.00 . . . . . . A 17 LYS HB2 . 30433 1 146 . 1 1 17 17 LYS HB3 H 1 1.645 0.00 . . . . . . A 17 LYS HB3 . 30433 1 147 . 1 1 17 17 LYS HG2 H 1 1.334 0.00 . . . . . . A 17 LYS HG2 . 30433 1 148 . 1 1 17 17 LYS HD2 H 1 1.601 0.00 . . . . . . A 17 LYS HD2 . 30433 1 149 . 1 1 17 17 LYS CA C 13 54.019 0.00 . . . . . . A 17 LYS CA . 30433 1 150 . 1 1 17 17 LYS CB C 13 30.924 0.00 . . . . . . A 17 LYS CB . 30433 1 151 . 1 1 17 17 LYS N N 15 128.004 0.00 . . . . . . A 17 LYS N . 30433 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 30433 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H 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 ; Assignment w1 w2 Volume Met2HA-HB# 4.411 2.010 3.10e+009 ga Met2HB#-HA 2.009 4.407 2.63e+009 ga Met2HG1-HA 2.561 4.409 4.61e+008 ga Met2HG1-HB# 2.561 2.008 2.93e+009 ga Met2HG1-Arg3HN 2.561 8.607 1.67e+008 ga Met2HG2-HA 2.501 4.410 7.07e+008 ga Met2HG2-HB# 2.501 2.008 3.01e+009 ga Met2HG2-Arg3HN 2.502 8.606 2.01e+008 ga Arg3HA-HN 4.411 8.606 2.40e+009 ga Arg3HA-Ile4HG12 4.386 1.251 6.93e+008 ga Ile4HN-Arg3HA 8.877 4.386 2.09e+009 ga Arg3HA-Ile4HN 4.386 8.875 5.51e+008 ga Ser5HN-Arg3HA 8.534 4.388 2.54e+008 ga Arg3HA-Ser5HN 4.387 8.535 6.07e+008 ga Arg3HA-Ile7HD# 4.386 0.825 5.73e+008 ga Arg3HA-HB1 4.387 1.952 3.45e+009 ga Arg3HB1-HA 1.951 4.386 2.40e+009 ga Arg3HD#-HB1 3.192 1.955 4.86e+009 ga Arg3HB1-HD# 1.953 3.191 5.17e+009 ga Arg3HN-HB1 8.607 1.955 6.56e+008 ga Arg3HB1-HN 1.953 8.606 3.80e+009 ga Arg3HA-HB2 4.387 1.790 2.07e+009 ga Arg3HB2-HA 1.793 4.386 1.13e+009 ga Arg3HB2-HB1 1.792 1.956 5.64e+009 ga Arg3HD#-HB2 3.192 1.788 2.43e+009 ga Arg3HB2-HD# 1.789 3.191 3.01e+009 ga Arg3HN-HB2 8.607 1.789 5.46e+008 ga Arg3HB2-HN 1.792 8.606 6.64e+008 ga Ser5HN-Arg3HB2 8.534 1.788 2.76e+008 ga Arg3HB2-Ser5HN 1.792 8.534 3.24e+008 ga Arg3HA-HD# 4.387 3.191 1.04e+009 ga Arg3HD#-HA 3.192 4.386 6.52e+008 ga Arg3HD#-HN 3.191 8.607 1.86e+008 ga Arg3HD#-Ile7HD# 3.192 0.826 8.26e+009 ga Arg3HA-HG1 4.387 1.696 2.02e+009 ga Arg3HG1-HA 1.697 4.386 1.12e+009 ga Arg3HN-HG1 8.608 1.694 4.61e+008 ga Arg3HG1-HN 1.697 8.606 5.38e+008 ga Ser5HN-Arg3HG1 8.536 1.696 3.99e+008 ga Arg3HG1-Ser5HN 1.698 8.535 3.13e+008 ga Arg3HA-HG2 4.387 1.594 2.25e+009 ga Arg3HG2-HA 1.599 4.386 1.35e+009 ga Arg3HG2-HB2 1.600 1.792 7.35e+008 ga Arg3HD#-HG2 3.191 1.596 3.34e+009 ga Arg3HG2-HD# 1.599 3.191 3.27e+009 ga Arg3HG2-HG1 1.597 1.696 4.45e+009 ga Arg3HN-HG2 8.608 1.594 3.40e+008 ga Arg3HG2-HN 1.598 8.606 4.48e+008 ga Arg3HN-Met2HA 8.607 4.410 1.71e+009 ga Arg3HN-Met2HB# 8.607 2.008 5.44e+008 ga Arg3HA-Ile4HA 4.389 3.781 3.47e+008 ga Ile4HA-Arg3HA 3.778 4.387 3.03e+008 ga Ser5HN-Ile4HA 8.535 3.782 9.95e+008 ga Ile4HA-Ser5HN 3.786 8.534 6.56e+008 ga Ile4HA-HB 3.782 1.946 1.56e+010 ga Ile4HB-HA 1.946 3.781 2.80e+009 ga Ile4HN-HB 8.876 1.946 2.89e+009 ga Ile4HB-HN 1.947 8.875 5.60e+008 ga Ser5HA-Ile4HB 3.880 1.942 4.47e+008 ga Ile4HB-Ser5HA 1.944 3.877 1.22e+009 ga Ser5HN-Ile4HB 8.536 1.945 1.33e+009 ga Ile4HB-Ser5HN 1.946 8.534 1.54e+009 ga Ile4HB-Ile8HD# 1.943 0.767 6.04e+008 ga Ile4HA-HG11 3.782 1.569 7.63e+008 ga Ile4HG11-HA 1.569 3.781 1.32e+009 ga Ile4HG11-HB 1.569 1.946 3.18e+009 ga Ile4HN-HG11 8.876 1.570 1.43e+009 ga Ile4HG11-HN 1.570 8.875 2.79e+008 ga Ser5HN-Ile4HG11 8.535 1.573 5.13e+008 ga Ile4HG11-Ser5HN 1.571 8.534 6.02e+008 ga Ile4HA-HG12 3.782 1.250 1.08e+009 ga Ile4HG12-HA 1.252 3.781 1.72e+009 ga Ile4HB-HG12 1.945 1.249 1.76e+009 ga Ile4HG12-HB 1.253 1.946 1.62e+009 ga Ile4HG12-HG11 1.252 1.568 6.09e+009 ga Ile4HN-HG12 8.876 1.249 9.38e+008 ga Ile4HG12-HN 1.253 8.874 3.25e+008 ga Ile4HG12-Ser5HN 1.253 8.535 2.85e+008 ga Ile4HG12-Ile7HD# 1.251 0.823 1.32e+009 ga Arg3HA-Ile4HG2# 4.388 0.888 1.14e+009 ga Ile4HG2#-Arg3HA 0.888 4.386 4.83e+008 ga Ile4HG2#-Arg3HN 0.886 8.607 5.58e+008 ga Ile4HA-HG2# 3.782 0.888 3.48e+009 ga Ile4HG2#-HA 0.885 3.781 6.11e+009 ga Ile4HB-HG2# 1.946 0.888 4.96e+009 ga Ile4HG2#-HB 0.887 1.945 7.18e+009 ga Ile4HG12-HG2# 1.251 0.879 6.35e+009 ga Ile4HG2#-HG12 0.884 1.249 3.44e+009 ga Ile4HN-HG2# 8.877 0.889 1.31e+009 ga Ile4HG2#-HN 0.886 8.876 4.83e+008 ga Ser5HN-Ile4HG2# 8.535 0.889 1.46e+009 ga Ile4HG2#-Ser5HN 0.888 8.534 1.71e+009 ga Ile4HN-Met2HB# 8.874 2.005 4.58e+008 ga Ile4HN-Arg3HB2 8.876 1.790 5.60e+008 ga Ile4HN-Arg3HG1 8.876 1.694 4.83e+008 ga Ile4HN-Arg3HN 8.877 8.606 2.80e+008 ga Ile4HN-HA 8.877 3.781 1.24e+009 ga Ile4HN-Ser5HA 8.880 3.880 1.59e+008 ga Ile4HN-Ser5HN 8.877 8.534 7.09e+008 ga Ile4HN-Ile7HD# 8.876 0.826 4.64e+009 ga Ser5HN-HA 8.535 3.878 1.10e+009 ga Ser5HA-HN 3.879 8.534 1.05e+009 ga Ser5HA-Ile7HB 3.880 1.993 3.44e+008 ga Ile7HN-Ser5HA 7.716 3.879 2.27e+008 ga Ser5HA-Ile7HN 3.881 7.715 2.30e+008 ga Ile8HN-Ser5HA 7.833 3.879 6.54e+008 ga Ser5HA-Ile8HN 3.881 7.831 6.02e+008 ga Ser5HB#-HA 3.823 3.877 5.88e+009 ga Ser5HN-HB# 8.535 3.824 1.79e+009 ga Ser5HB#-HN 3.821 8.534 1.68e+009 ga Ser5HN-Met2HB# 8.535 2.004 4.73e+008 ga Arg6HN-HA 7.262 4.063 1.22e+009 ga Arg6HA-HN 4.063 7.260 7.63e+008 ga Arg6HA-Ile7HD# 4.062 0.826 8.99e+008 ga Ile7HN-Arg6HA 7.716 4.062 5.93e+008 ga Arg6HA-Ile7HN 4.063 7.716 4.67e+008 ga Leu9HN-Arg6HA 8.077 4.062 6.46e+008 ga Arg6HA-Leu9HN 4.063 8.077 5.18e+008 ga Asp10HN-Arg6HA 8.418 4.061 5.08e+008 ga Arg6HA-Asp10HN 4.064 8.416 3.49e+008 ga Arg6HB1-Ser5HA 2.001 3.878 3.32e+008 ga Arg6HA-HB1 4.063 2.002 2.02e+009 ga Arg6HB1-HA 2.001 4.063 2.93e+009 ga Arg6HD#-HB1 3.196 2.003 2.96e+008 ga Arg6HB1-HD# 2.002 3.196 6.02e+008 ga Arg6HB1-HE 1.996 7.650 9.63e+009 ga Arg6HN-HB1 7.261 2.001 1.69e+009 ga Arg6HB1-HN 2.001 7.260 1.45e+009 ga Arg6HA-HB2 4.063 1.919 1.91e+009 ga Arg6HB2-HA 1.921 4.062 2.38e+009 ga Arg6HN-HB2 7.261 1.919 1.81e+009 ga Arg6HB2-HN 1.922 7.261 1.47e+009 ga Ile7HN-Arg6HB2 7.717 1.921 8.34e+008 ga Arg6HB2-Ile7HN 1.923 7.715 5.38e+008 ga Arg6HA-HD# 4.063 3.197 2.18e+009 ga Arg6HD#-HA 3.198 4.062 2.08e+009 ga Arg6HD#-HB2 3.196 1.923 3.04e+008 ga Arg6HD#-HE 3.197 7.654 7.95e+008 ga Arg6HN-HD# 7.261 3.195 5.32e+008 ga Arg6HD#-HN 3.196 7.261 3.46e+008 ga Ile7HA-Arg6HD# 3.799 3.196 1.71e+009 ga Arg6HD#-Ile7HA 3.195 3.799 9.69e+008 ga Arg6HD#-Ile8HA 3.195 3.674 1.35e+009 ga Arg6HD#-Leu9HA 3.196 3.882 2.37e+008 ga Arg6HA-HG# 4.063 1.700 2.87e+009 ga Arg6HG#-HA 1.702 4.062 2.65e+009 ga Arg6HG#-HB1 1.700 2.004 3.43e+009 ga Arg6HG#-HB2 1.701 1.923 3.92e+009 ga Arg6HD#-HG# 3.195 1.698 8.82e+009 ga Arg6HG#-HD# 1.700 3.195 9.60e+009 ga Arg6HG#-HE 1.701 7.649 4.68e+008 ga Arg6HN-HG# 7.261 1.698 1.83e+009 ga Arg6HG#-HN 1.700 7.259 1.80e+009 ga Asp10HN-Arg6HG# 8.419 1.697 2.38e+008 ga Arg6HG#-Asp10HN 1.697 8.414 3.47e+008 ga Arg6HN-Ser5HA 7.258 3.879 8.05e+008 ga Ser5HN-Arg6HN 8.535 7.258 4.24e+008 ga Arg6HN-Ser5HN 7.262 8.535 6.05e+008 ga Ile7HN-Arg6HN 7.717 7.261 5.63e+008 ga Arg6HN-Ile7HN 7.263 7.716 6.54e+008 ga Ile7HA-Arg6HA 3.806 4.062 2.10e+008 ga Arg6HN-Ile7HA 7.262 3.806 1.52e+009 ga Ile7HA-Arg6HN 3.804 7.255 1.08e+009 ga Ile7HA-HG11 3.797 1.676 4.74e+009 ga Ile7HN-HA 7.717 3.803 2.00e+009 ga Ile7HA-HN 3.803 7.716 2.11e+009 ga Ile8HN-Ile7HA 7.832 3.802 1.82e+009 ga Ile7HA-Ile8HN 3.803 7.831 5.82e+008 ga Asp10HA-Ile7HA 4.248 3.802 9.19e+008 ga Ile7HA-Asp10HA 3.803 4.247 6.69e+008 ga Asp10HN-Ile7HA 8.418 3.803 5.91e+008 ga Ile7HA-Asp10HN 3.804 8.417 4.46e+008 ga Phe11HN-Ile7HA 7.685 3.799 2.13e+009 ga Ile7HA-Phe11HN 3.800 7.683 7.15e+008 ga Ile7HB-HA 1.991 3.802 6.11e+009 ga Ile7HN-HB 7.717 1.989 2.56e+009 ga Ile7HB-HN 1.991 7.716 2.28e+009 ga Ile8HA-Ile7HB 3.677 1.984 2.24e+008 ga Ile7HB-Ile8HA 1.991 3.674 6.12e+008 ga Ile8HN-Ile7HB 7.833 1.986 1.06e+009 ga Ile7HB-Ile8HN 1.988 7.832 1.17e+009 ga Ile7HB-Asp10HN 1.995 8.415 1.80e+008 ga Ile4HA-Ile7HD# 3.785 0.824 4.63e+009 ga Ile7HD#-Ile4HA 0.825 3.781 4.88e+009 ga Ile7HD#-Ser5HN 0.825 8.532 3.04e+008 ga Ile7HB-HD# 1.990 0.823 3.56e+009 ga Ile7HD#-HB 0.825 1.988 3.84e+009 ga Ile7HN-HD# 7.717 0.823 1.06e+009 ga Ile7HD#-HN 0.825 7.716 1.19e+009 ga Ile7HD#-Ile8HA 0.829 3.670 7.44e+008 ga Ile7HN-HG11 7.717 1.675 2.35e+009 ga Ile7HG11-HN 1.675 7.716 1.58e+009 ga Ile7HG11-Leu9HD1# 1.672 0.862 6.03e+009 ga Ile7HG12-HA 1.160 3.803 4.01e+009 ga Ile7HG12-HG11 1.166 1.672 2.26e+009 ga Ile7HG12-HN 1.160 7.716 1.48e+009 ga Ile7HG12-Ile8HN 1.159 7.832 5.11e+008 ga Ile7HB-HG2# 1.989 0.864 5.19e+009 ga Ile7HG2#-HB 0.865 1.988 5.39e+009 ga Ile7HG2#-HN 0.865 7.716 2.05e+009 ga Ile7HN-Ile8HG2# 7.717 0.864 1.47e+009 ga Leu9HN-Ile7HN 8.076 7.715 2.73e+008 ga Ile7HN-Leu9HN 7.715 8.076 1.70e+008 ga Ile7HN-Ile8HA 7.715 3.674 2.62e+008 ga Ile8HA-Ile7HN 3.675 7.714 2.11e+008 ga Ile8HN-HA 7.833 3.674 1.32e+009 ga Ile8HA-HN 3.676 7.831 1.08e+009 ga Ile8HA-Leu9HN 3.675 8.076 7.17e+008 ga Asp10HN-Ile8HA 8.418 3.674 2.95e+008 ga Ile8HA-Asp10HN 3.675 8.416 1.82e+008 ga Phe11HA-Ile8HA 4.270 3.674 2.30e+008 ga Ile8HA-Phe11HA 3.675 4.270 6.69e+008 ga Phe11HE#-Ile8HA 7.186 3.674 6.46e+008 ga Ile8HA-Phe11HE# 3.675 7.187 5.26e+008 ga Phe11HN-Ile8HA 7.683 3.674 5.70e+008 ga Ile8HA-Phe11HN 3.675 7.682 5.81e+008 ga Ser5HA-Ile8HB 3.881 1.854 1.65e+009 ga Ile8HB-Ser5HA 1.855 3.879 1.95e+009 ga Ile7HN-Ile8HB 7.717 1.850 4.82e+008 ga Ile8HB-Ile7HN 1.853 7.714 3.98e+008 ga Ile8HA-HB 3.675 1.854 1.44e+009 ga Ile8HB-HA 1.854 3.673 1.97e+009 ga Ile8HN-HB 7.832 1.851 1.77e+009 ga Ile8HB-HN 1.852 7.832 1.97e+009 ga Ile8HB-Leu9HD1# 1.855 0.862 5.96e+009 ga Asp10HN-Ile8HB 8.418 1.855 2.67e+008 ga Ile8HB-Asp10HN 1.855 8.416 3.13e+008 ga Ile4HG11-Ile8HD# 1.566 0.769 8.53e+008 ga Ile8HD#-Ile4HG11 0.774 1.566 1.29e+009 ga Ile8HD#-Ser5HN 0.768 8.534 2.10e+008 ga Ile7HB-Ile8HD# 1.986 0.768 8.99e+008 ga Ile8HD#-Ile7HB 0.771 1.987 4.87e+008 ga Ile7HN-Ile8HD# 7.716 0.769 3.17e+008 ga Ile8HD#-Ile7HN 0.770 7.715 3.73e+008 ga Ile8HA-HD# 3.675 0.768 1.86e+009 ga Ile8HD#-HA 0.772 3.674 2.82e+009 ga Ile8HG11-HD# 1.751 0.768 4.24e+009 ga Ile8HD#-HG11 0.772 1.750 2.62e+009 ga Ile8HD#-HG12 0.772 1.035 3.39e+009 ga Ile8HN-HD# 7.833 0.769 1.47e+009 ga Ile8HD#-HN 0.771 7.832 1.86e+009 ga Ile8HA-HG11 3.676 1.751 1.76e+009 ga Ile8HG11-HA 1.752 3.674 2.46e+009 ga Ser5HA-Ile8HG12 3.880 1.032 2.70e+008 ga Ile8HG12-Ser5HA 1.033 3.878 4.08e+008 ga Ile8HA-HG12 3.675 1.032 1.71e+009 ga Ile8HG12-HA 1.033 3.674 2.36e+009 ga Ile8HB-HG12 1.853 1.031 1.38e+009 ga Ile8HG12-HB 1.033 1.852 1.55e+009 ga Ile8HG11-HG12 1.751 1.032 4.00e+009 ga Ile8HG12-HG11 1.033 1.751 4.51e+009 ga Ile8HN-HG12 7.833 1.031 1.09e+009 ga Ile8HG12-HN 1.033 7.832 1.26e+009 ga Ile8HG12-Leu9HN 1.035 8.074 4.05e+008 ga Arg6HA-Ile8HG2# 4.063 0.864 1.25e+009 ga Ile8HG2#-Arg6HA 0.864 4.062 2.00e+009 ga Ile8HG2#-Arg6HD# 0.863 3.197 2.79e+009 ga Ile7HA-Ile8HG2# 3.803 0.864 6.43e+009 ga Ile8HG2#-Ile7HA 0.864 3.803 7.75e+009 ga Ile8HA-HG2# 3.675 0.863 4.03e+009 ga Ile8HG2#-HA 0.864 3.674 5.63e+009 ga Ile8HG2#-HB 0.864 1.853 5.36e+009 ga Ile8HN-HG2# 7.833 0.863 5.06e+009 ga Ile8HG2#-HN 0.864 7.832 6.79e+009 ga Ile8HN-Ile7HN 7.835 7.717 1.34e+009 ga Ile8HN-Leu9HN 7.831 8.076 1.19e+009 ga Leu9HA-HN 3.886 8.076 1.96e+009 ga Asp10HA-Leu9HA 4.247 3.884 3.55e+008 ga Leu9HA-Asp10HA 3.883 4.246 2.35e+008 ga Asp10HN-Leu9HA 8.418 3.885 7.92e+008 ga Leu9HA-Asp10HN 3.886 8.417 7.20e+008 ga Leu9HA-Phe11HB# 3.882 3.198 9.00e+008 ga Phe11HE#-Leu9HA 7.185 3.881 2.44e+008 ga Leu9HA-Phe11HE# 3.885 7.186 1.50e+008 ga Phe11HN-Leu9HA 7.684 3.885 2.71e+008 ga Leu9HA-Phe11HN 3.885 7.683 2.79e+008 ga Leu9HA-Leu12HD2# 3.885 0.782 3.01e+009 ga Phe13HE#-Leu9HA 7.343 3.885 4.45e+008 ga Leu9HA-Phe13HE# 3.886 7.342 5.32e+008 ga Phe13HN-Leu9HA 8.146 3.885 4.08e+008 ga Leu9HA-Phe13HN 3.886 8.147 3.15e+008 ga Arg6HA-Leu9HB1 4.063 1.781 2.73e+009 ga Leu9HB1-Arg6HA 1.783 4.061 2.31e+009 ga Leu9HB1-Ile7HA 1.784 3.800 7.11e+007 ga Leu9HA-HB1 3.886 1.781 3.43e+009 ga Leu9HB1-HA 1.782 3.885 4.01e+009 ga Leu9HB1-HN 1.782 8.076 3.33e+009 ga Leu9HB1-Asp10HB1 1.781 2.997 1.29e+009 ga Asp10HN-Leu9HB1 8.418 1.781 1.30e+009 ga Leu9HB1-Asp10HN 1.781 8.417 1.64e+009 ga Leu9HB1-Phe11HN 1.778 7.682 1.36e+009 ga Leu9HB1-Leu12HD1# 1.782 0.861 1.30e+010 ga Leu9HB1-Phe13HE# 1.783 7.342 4.39e+008 ga Phe13HZ-Leu9HB1 7.249 1.785 7.82e+008 ga Leu9HB1-Phe13HZ 1.783 7.244 6.75e+008 ga Arg6HA-Leu9HB2 4.062 1.508 5.64e+010 ga Leu9HB2-Arg6HA 1.507 4.061 5.62e+010 ga Leu9HB2-Arg6HD# 1.506 3.197 4.75e+008 ga Leu9HB2-Ile7HG11 1.503 1.673 2.71e+009 ga Leu9HA-HB2 3.886 1.508 2.19e+009 ga Leu9HB2-HA 1.509 3.885 2.59e+009 ga Leu9HB2-HB1 1.510 1.781 6.38e+009 ga Leu9HN-HB2 8.077 1.508 1.15e+009 ga Leu9HB2-HN 1.509 8.076 1.40e+009 ga Asp10HA-Leu9HB2 4.249 1.511 2.59e+009 ga Leu9HB2-Asp10HA 1.502 4.246 1.21e+009 ga Asp10HN-Leu9HB2 8.418 1.509 7.01e+008 ga Leu9HB2-Asp10HN 1.509 8.417 9.02e+008 ga Leu9HB2-Leu12HD1# 1.510 0.860 5.54e+009 ga Leu9HB2-Leu12HD2# 1.502 0.780 9.42e+008 ga Phe13HE#-Leu9HB2 7.343 1.504 4.17e+008 ga Leu9HB2-Phe13HE# 1.509 7.342 4.61e+008 ga Phe13HZ-Leu9HB2 7.245 1.503 3.93e+008 ga Leu9HB2-Phe13HZ 1.508 7.244 3.06e+008 ga Leu9HD1#-HB1 0.862 1.780 1.86e+010 ga Leu9HD1#-HB2 0.861 1.509 3.61e+010 ga Asp10HN-Leu9HD1# 8.417 0.862 1.03e+009 ga Leu9HD1#-Asp10HN 0.862 8.417 1.60e+009 ga Leu9HN-Phe13HZ 8.076 7.245 1.73e+008 ga Asp10HA-Ile8HA 4.249 3.675 1.41e+008 ga Asp10HN-HA 8.418 4.246 4.08e+009 ga Asp10HA-HN 4.247 8.417 3.88e+009 ga Phe11HN-Asp10HA 7.683 4.246 1.98e+009 ga Asp10HA-Phe11HN 4.248 7.682 2.21e+009 ga Asp10HA-Phe13HN 4.250 8.147 6.86e+008 ga Asp10HB1-Ile7HD# 3.006 0.838 6.21e+008 ga Asp10HB1-Leu9HN 3.010 8.076 6.82e+008 ga Asp10HA-HB1 4.247 2.997 3.21e+009 ga Asp10HB1-HA 3.001 4.246 3.20e+009 ga Asp10HN-HB1 8.417 2.999 9.38e+008 ga Asp10HB1-HN 3.002 8.417 9.06e+008 ga Phe11HN-Asp10HB1 7.682 2.997 5.31e+008 ga Asp10HB1-Phe11HN 3.002 7.681 4.75e+008 ga Asp10HB2-Leu9HB1 2.613 1.782 2.99e+008 ga Asp10HB2-HA 2.615 4.246 2.43e+009 ga Asp10HB2-HB1 2.614 2.997 8.16e+009 ga Asp10HB2-HN 2.614 8.417 9.20e+008 ga Asp10HB2-Phe11HN 2.617 7.682 3.49e+008 ga Asp10HB2-Leu12HD1# 2.613 0.860 9.79e+008 ga Asp10HB2-Leu12HN 2.615 8.077 2.49e+008 ga Asp10HB2-Phe13HB1 2.614 3.241 1.15e+009 ga Asp10HB2-Phe13HE# 2.614 7.342 4.20e+008 ga Asp10HB2-Phe13HN 2.614 8.147 5.15e+008 ga Asp10HB2-Leu14HB1 2.612 1.739 3.06e+008 ga Asp10HB2-Leu14HG 2.613 1.636 4.55e+008 ga Asp10HB2-Leu14HN 2.615 7.805 3.54e+008 ga Phe11HE#-HA 7.186 4.271 2.22e+009 ga Phe11HA-HE# 4.272 7.186 1.94e+009 ga Phe11HN-HA 7.683 4.270 1.34e+009 ga Phe11HA-HN 4.269 7.682 1.65e+009 ga Leu12HN-Phe11HA 8.077 4.269 6.95e+008 ga Phe11HA-Leu12HN 4.249 8.077 1.87e+009 ga Phe11HB#-Ile8HG2# 3.197 0.863 1.44e+009 ga Asp10HN-Phe11HB# 8.418 3.198 7.07e+008 ga Phe11HB#-Asp10HN 3.198 8.417 5.81e+008 ga Phe11HA-HB# 4.272 3.202 6.26e+009 ga Phe11HB#-HA 3.197 4.271 5.68e+009 ga Phe11HE#-HB# 7.186 3.199 5.25e+009 ga Phe11HB#-HE# 3.196 7.186 4.31e+009 ga Phe11HN-HB# 7.683 3.200 4.64e+009 ga Phe11HB#-HN 3.197 7.682 3.87e+009 ga Leu12HN-Phe11HB# 8.078 3.199 2.50e+009 ga Phe11HB#-Leu12HN 3.197 8.077 2.00e+009 ga Phe11HE#-Ile7HG11 7.188 1.675 6.25e+008 ga Phe11HE#-Leu9HD1# 7.187 0.862 1.39e+009 ga Phe11HN-HE# 7.683 7.186 7.18e+008 ga Phe11HE#-HN 7.186 7.682 6.82e+008 ga Leu12HN-Phe11HE# 8.078 7.187 7.04e+008 ga Phe11HE#-Leu12HN 7.187 8.077 6.33e+008 ga Phe11HE#-Arg15HA 7.185 4.161 2.56e+009 ga Phe11HN-Leu9HD1# 7.684 0.862 9.07e+008 ga Asp10HN-Phe11HN 8.418 7.682 1.14e+009 ga Phe11HN-Asp10HN 7.682 8.417 1.05e+009 ga Leu12HN-Phe11HN 8.077 7.682 1.35e+009 ga Phe11HN-Leu12HN 7.683 8.077 1.06e+009 ga Phe13HN-Phe11HN 8.145 7.681 3.32e+008 ga Phe11HN-Phe13HN 7.682 8.147 2.51e+008 ga Phe11HE#-Leu12HA 7.186 3.794 9.87e+008 ga Leu12HA-Phe11HE# 3.794 7.187 8.51e+008 ga Leu12HN-HA 8.078 3.794 1.90e+009 ga Leu12HA-HN 3.795 8.077 1.74e+009 ga Phe13HE#-Leu12HA 7.342 3.795 2.09e+008 ga Leu12HA-Phe13HE# 3.794 7.342 2.14e+008 ga Phe13HN-Leu12HA 8.147 3.793 7.48e+008 ga Leu12HA-Phe13HN 3.793 8.147 6.62e+008 ga Leu12HA-Leu14HN 3.794 7.807 1.75e+008 ga Arg15HN-Leu12HA 7.874 3.792 1.71e+008 ga Leu12HA-Arg15HN 3.793 7.873 2.41e+009 ga Leu12HB1-Phe11HB# 1.867 3.202 9.60e+008 ga Phe11HE#-Leu12HB1 7.187 1.867 1.03e+009 ga Leu12HB1-Phe11HE# 1.868 7.186 1.12e+009 ga Phe11HN-Leu12HB1 7.684 1.864 3.02e+008 ga Leu12HB1-Phe11HN 1.865 7.683 5.89e+008 ga Leu12HA-HB1 3.793 1.867 4.14e+008 ga Leu12HB1-HA 1.867 3.794 1.68e+009 ga Leu12HN-HB1 8.077 1.861 3.06e+009 ga Leu12HB1-HN 1.862 8.077 3.43e+009 ga Leu12HB1-Phe13HE# 1.866 7.342 2.31e+008 ga Phe13HN-Leu12HB1 8.147 1.868 3.99e+008 ga Leu12HB1-Phe13HN 1.868 8.147 5.07e+008 ga Leu12HB1-Phe13HZ 1.860 7.244 2.26e+008 ga Ile8HA-Leu12HB2 3.676 1.681 2.33e+008 ga Leu12HB2-Ile8HA 1.681 3.670 4.42e+008 ga Leu9HA-Leu12HB2 3.885 1.683 2.07e+009 ga Leu12HB2-Leu9HA 1.685 3.883 2.34e+009 ga Leu12HB2-Phe11HE# 1.676 7.186 6.28e+008 ga Leu12HB2-Phe11HN 1.678 7.684 5.55e+009 ga Leu12HB2-HA 1.677 3.798 4.76e+009 ga Leu12HB2-HB1 1.685 1.868 1.91e+009 ga Leu12HN-HB2 8.077 1.680 2.86e+009 ga Leu12HB2-HN 1.681 8.076 1.82e+009 ga Leu12HB2-Phe13HE# 1.680 7.342 3.17e+008 ga Phe13HN-Leu12HB2 8.148 1.680 1.41e+009 ga Leu12HB2-Phe13HN 1.681 8.146 1.28e+009 ga Leu9HA-Leu12HD1# 3.885 0.858 6.62e+009 ga Leu12HD1#-Leu9HA 0.859 3.884 8.52e+009 ga Asp10HB1-Leu12HD1# 3.002 0.861 1.14e+009 ga Leu12HD1#-Asp10HB1 0.861 2.999 2.85e+009 ga Leu12HD1#-Phe11HE# 0.863 7.187 1.83e+009 ga Leu12HD1#-Phe11HN 0.863 7.683 1.37e+009 ga Leu12HD1#-HN 0.862 8.076 4.42e+009 ga Phe13HE#-Leu12HD1# 7.343 0.858 1.26e+009 ga Leu12HD1#-Phe13HE# 0.859 7.342 1.91e+009 ga Leu12HD1#-Phe13HN 0.860 8.147 9.17e+008 ga Phe13HZ-Leu12HD1# 7.245 0.857 1.57e+009 ga Leu12HD1#-Phe13HZ 0.859 7.243 2.09e+009 ga Leu12HD2#-Ser5HA 0.779 3.882 3.93e+009 ga Leu12HD2#-Asp10HN 0.780 8.416 2.86e+008 ga Leu12HD2#-Phe11HA 0.781 4.270 3.13e+008 ga Phe11HB#-Leu12HD2# 3.193 0.779 1.09e+009 ga Leu12HD2#-Phe11HB# 0.779 3.200 2.52e+010 ga Phe11HE#-Leu12HD2# 7.187 0.778 2.27e+009 ga Leu12HD2#-Phe11HE# 0.779 7.187 3.05e+009 ga Phe11HN-Leu12HD2# 7.684 0.781 3.45e+008 ga Leu12HD2#-Phe11HN 0.780 7.682 6.10e+008 ga Leu12HA-HD2# 3.793 0.778 6.51e+009 ga Leu12HD2#-HA 0.779 3.792 9.30e+009 ga Leu12HB1-HD2# 1.866 0.780 8.51e+009 ga Leu12HD2#-HB1 0.780 1.864 1.11e+010 ga Leu12HB2-HD2# 1.681 0.783 4.62e+009 ga Leu12HD2#-HB2 0.783 1.681 5.17e+010 ga Leu12HD2#-HG 0.783 1.102 5.32e+009 ga Leu12HN-HD2# 8.078 0.781 2.44e+009 ga Leu12HD2#-HN 0.781 8.077 3.46e+009 ga Phe13HE#-Leu12HD2# 7.342 0.784 4.37e+008 ga Leu12HD2#-Phe13HE# 0.783 7.342 7.23e+008 ga Phe13HN-Leu12HD2# 8.147 0.781 7.65e+008 ga Leu12HD2#-Phe13HN 0.782 8.147 1.03e+009 ga Phe13HZ-Leu12HD2# 7.245 0.783 5.72e+008 ga Leu12HD2#-Phe13HZ 0.784 7.243 6.80e+008 ga Arg15HD#-Leu12HD2# 2.990 0.779 6.27e+008 ga Leu12HD2#-Arg15HD# 0.779 2.989 1.06e+009 ga Leu9HA-Leu12HG 3.887 1.101 9.51e+008 ga Leu12HG-Leu9HA 1.105 3.886 8.20e+008 ga Phe11HE#-Leu12HG 7.189 1.102 1.38e+008 ga Leu12HG-Phe11HE# 1.105 7.186 2.61e+008 ga Leu12HA-HG 3.793 1.103 9.45e+009 ga Leu12HG-HA 1.104 3.793 2.87e+009 ga Leu12HB1-HG 1.868 1.103 1.98e+009 ga Leu12HG-HB1 1.104 1.870 1.54e+009 ga Leu12HB2-HG 1.681 1.103 5.43e+009 ga Leu12HG-HB2 1.104 1.681 4.56e+009 ga Leu12HN-HG 8.078 1.102 1.23e+009 ga Leu12HG-HN 1.103 8.077 1.56e+009 ga Phe13HE#-Leu12HG 7.343 1.104 3.08e+008 ga Leu12HG-Phe13HE# 1.104 7.342 4.69e+008 ga Phe13HN-Leu12HG 8.147 1.102 7.33e+008 ga Leu12HG-Phe13HN 1.104 8.147 8.96e+008 ga Leu12HG-Phe13HZ 1.103 7.243 2.27e+008 ga Leu12HN-Ile8HA 8.077 3.674 8.81e+008 ga Leu12HN-Ile8HG12 8.077 1.031 4.02e+008 ga Leu12HN-Leu9HA 8.077 3.884 2.04e+009 ga Leu12HN-Leu9HB1 8.077 1.782 4.92e+009 ga Leu12HN-Leu9HD1# 8.077 0.862 3.42e+009 ga Leu12HN-Asp10HA 8.077 4.247 9.82e+008 ga Leu12HN-Asp10HB1 8.078 3.003 1.70e+009 ga Asp10HN-Leu12HN 8.417 8.077 1.18e+009 ga Leu12HN-Asp10HN 8.077 8.416 1.20e+009 ga Phe13HN-Leu12HN 8.146 8.079 1.62e+009 ga Leu12HN-Phe13HN 8.079 8.149 6.65e+008 ga Phe13HA-Leu9HD1# 4.488 0.862 2.29e+008 ga Phe13HA-Leu12HD2# 4.489 0.784 1.81e+008 ga Phe13HA-Leu12HN 4.488 8.076 2.42e+008 ga Phe13HA-HB2 4.488 3.019 2.39e+009 ga Phe13HA-HE# 4.488 7.342 1.71e+009 ga Phe13HA-HN 4.489 8.147 1.44e+009 ga Phe13HA-HZ 4.488 7.243 2.91e+008 ga Phe13HA-Leu14HN 4.488 7.805 9.59e+008 ga Phe13HA-Lys16HN 4.486 8.046 1.71e+008 ga Phe13HA-HB1 4.488 3.240 2.54e+009 ga Phe13HB1-HA 3.233 4.486 9.01e+008 ga Phe13HE#-HB1 7.343 3.241 1.55e+009 ga Phe13HB1-HE# 3.236 7.342 1.52e+009 ga Phe13HN-HB1 8.148 3.240 2.18e+009 ga Phe13HB1-HN 3.235 8.147 1.61e+009 ga Phe13HZ-HB1 7.244 3.240 3.44e+008 ga Phe13HB1-HZ 3.236 7.243 3.16e+008 ga Leu14HN-Phe13HB1 7.806 3.240 9.15e+008 ga Phe13HB1-Leu14HN 3.235 7.805 7.37e+008 ga Phe13HB1-HB2 3.235 3.019 6.36e+009 ga Phe13HB2-HB1 3.022 3.240 6.52e+009 ga Phe13HE#-HB2 7.343 3.017 1.68e+009 ga Phe13HB2-HE# 3.021 7.342 1.94e+009 ga Phe13HN-HB2 8.148 3.017 2.27e+009 ga Phe13HB2-HN 3.020 8.147 2.29e+009 ga Phe13HZ-HB2 7.245 3.018 3.29e+008 ga Phe13HB2-HZ 3.021 7.243 3.49e+008 ga Leu14HN-Phe13HB2 7.805 3.011 1.30e+009 ga Phe13HB2-Leu14HN 3.016 7.805 1.27e+009 ga Leu12HN-Phe13HE# 8.077 7.342 3.43e+008 ga Phe13HE#-Leu12HN 7.343 8.077 1.94e+008 ga Phe13HN-HE# 8.147 7.342 7.75e+008 ga Phe13HE#-HN 7.343 8.147 6.20e+008 ga Leu14HN-Phe13HE# 7.806 7.341 3.23e+008 ga Phe13HE#-Leu14HN 7.343 7.805 1.48e+008 ga Phe13HN-Leu14HA 8.146 4.249 8.32e+008 ga Phe13HN-Arg15HN 8.145 7.874 2.24e+008 ga Phe13HN-HZ 8.144 7.243 1.72e+008 ga Phe13HZ-HN 7.246 8.147 1.25e+008 ga Leu14HA-Leu12HD1# 4.250 0.860 9.58e+009 ga Phe13HE#-Leu14HA 7.341 4.249 2.53e+008 ga Leu14HA-Phe13HE# 4.249 7.342 2.75e+008 ga Leu14HN-HA 7.805 4.250 2.09e+009 ga Leu14HA-HN 4.251 7.805 2.54e+009 ga Arg15HN-Leu14HA 7.875 4.250 1.79e+009 ga Leu14HA-Arg15HN 4.251 7.874 1.99e+009 ga Phe11HE#-Leu14HB1 7.188 1.736 4.21e+008 ga Leu14HB1-Phe11HE# 1.737 7.186 4.54e+008 ga Leu12HA-Leu14HB1 3.794 1.740 2.50e+009 ga Leu14HB1-Leu12HA 1.743 3.792 9.97e+009 ga Phe13HN-Leu14HB1 8.147 1.738 1.09e+008 ga Leu14HB1-Phe13HN 1.735 8.145 1.94e+008 ga Leu14HA-HB1 4.251 1.737 2.84e+009 ga Leu14HB1-HA 1.736 4.250 3.35e+009 ga Leu14HB1-HN 1.736 7.805 1.64e+009 ga Leu14HA-HB2 4.250 1.544 1.94e+009 ga Leu14HB2-HA 1.546 4.249 2.66e+009 ga Leu14HB2-HG 1.548 1.637 2.05e+009 ga Leu14HN-HB2 7.805 1.544 1.55e+009 ga Leu14HB2-HN 1.547 7.804 1.36e+009 ga Leu14HB2-Arg15HB1 1.547 1.736 8.31e+009 ga Arg15HN-Leu14HB2 7.875 1.543 4.03e+008 ga Leu14HB2-Arg15HN 1.546 7.873 3.09e+008 ga Leu14HG-Leu12HD1# 1.638 0.857 2.95e+009 ga Leu14HG-Phe13HB1 1.639 3.231 6.71e+008 ga Leu14HG-Phe13HE# 1.643 7.341 1.27e+009 ga Leu14HA-HG 4.251 1.638 1.19e+010 ga Leu14HG-HA 1.639 4.249 1.89e+009 ga Leu14HN-HG 7.805 1.637 1.78e+009 ga Leu14HG-HN 1.639 7.804 1.84e+009 ga Phe13HN-Leu14HN 8.148 7.805 1.46e+009 ga Leu14HN-Phe13HN 7.805 8.147 1.27e+009 ga Leu14HN-Arg15HN 7.806 7.872 1.06e+009 ga Leu14HN-Lys17HB1 7.806 1.736 2.45e+009 ga Leu14HN-Arg15HA 7.805 4.161 2.22e+008 ga Arg15HA-Leu14HN 4.161 7.805 6.36e+009 ga Arg15HN-HA 7.875 4.160 1.90e+009 ga Arg15HA-HN 4.161 7.873 1.23e+009 ga Arg15HA-Lys16HB2 4.161 1.669 2.35e+009 ga Lys16HN-Arg15HA 8.048 4.160 2.31e+009 ga Arg15HA-Lys16HN 4.161 8.047 2.32e+009 ga Arg15HA-HB1 4.161 1.735 2.21e+009 ga Arg15HB1-HA 1.735 4.160 2.78e+009 ga Arg15HB1-HD# 1.735 2.989 1.89e+009 ga Arg15HB1-HN 1.735 7.873 1.65e+010 ga Arg15HB2-HA 1.670 4.160 2.69e+009 ga Arg15HD#-HB2 2.989 1.670 2.73e+009 ga Arg15HB2-HD# 1.670 2.988 3.03e+009 ga Arg15HB2-HN 1.669 7.874 1.02e+009 ga Arg15HB2-Lys16HB1 1.670 1.792 1.12e+010 ga Phe11HE#-Arg15HD# 7.187 2.989 7.50e+008 ga Arg15HD#-Phe11HE# 2.989 7.187 7.83e+008 ga Leu12HA-Arg15HD# 3.794 2.991 8.93e+008 ga Arg15HD#-Leu12HA 2.990 3.793 5.94e+008 ga Arg15HA-HD# 4.161 2.988 1.28e+009 ga Arg15HD#-HA 2.989 4.160 1.47e+009 ga Arg15HE-HD# 7.420 2.988 3.74e+008 ga Arg15HD#-HE 2.989 7.419 6.71e+008 ga Arg15HN-HD# 7.876 2.990 5.45e+008 ga Arg15HD#-HN 2.990 7.874 4.96e+008 ga Arg15HD#-Lys16HN 2.990 8.049 1.90e+008 ga Arg15HD#-Lys17HB1 2.991 1.736 1.89e+009 ga Arg15HG#-Phe11HE# 1.496 7.187 3.99e+008 ga Leu12HA-Arg15HG# 3.790 1.493 2.30e+009 ga Arg15HG#-Leu12HA 1.496 3.794 1.17e+009 ga Leu14HN-Arg15HG# 7.806 1.494 3.82e+008 ga Arg15HG#-Leu14HN 1.496 7.803 8.69e+009 ga Arg15HA-HG# 4.161 1.491 1.90e+009 ga Arg15HG#-HA 1.494 4.160 2.28e+009 ga Arg15HD#-HG# 2.989 1.492 5.36e+009 ga Arg15HG#-HD# 1.494 2.989 5.43e+009 ga Arg15HG#-HE 1.493 7.419 3.16e+008 ga Arg15HN-HG# 7.875 1.496 1.92e+009 ga Arg15HG#-HN 1.495 7.874 1.15e+009 ga Lys16HN-Arg15HG# 8.053 1.494 1.13e+009 ga Arg15HG#-Lys16HN 1.496 8.048 7.70e+008 ga Arg15HN-Leu12HD1# 7.870 0.859 1.34e+007 ga Arg15HN-Lys16HB2 7.875 1.668 1.64e+009 ga Lys16HN-Arg15HN 8.048 7.873 7.34e+008 ga Arg15HN-Lys16HN 7.875 8.046 6.39e+008 ga Arg15HN-Lys17HB1 7.875 1.736 1.66e+009 ga Lys16HN-HA 8.047 4.219 1.06e+009 ga Lys16HA-HN 4.221 8.047 1.29e+009 ga Lys17HN-Lys16HA 7.846 4.219 4.04e+009 ga Lys16HA-Lys17HN 4.220 7.846 4.10e+009 ga Lys16HA-HB1 4.220 1.791 2.10e+009 ga Lys16HB1-HA 1.790 4.219 2.42e+009 ga Lys16HB1-HN 1.788 8.049 1.80e+009 ga Lys16HB2-HA 1.667 4.219 2.39e+009 ga Lys16HN-HB2 8.049 1.667 1.74e+009 ga Lys16HB2-HN 1.669 8.047 2.51e+009 ga Lys16HD#-HA 1.606 4.219 1.27e+009 ga Lys16HG#-Arg15HA 1.378 4.157 3.20e+008 ga Lys16HG#-Arg15HB2 1.384 1.677 1.84e+010 ga Lys16HA-HG# 4.220 1.377 1.53e+009 ga Lys16HG#-HA 1.380 4.219 1.72e+009 ga Lys16HG#-HD# 1.384 1.616 1.88e+009 ga Lys16HN-HG# 8.048 1.381 7.12e+008 ga Lys16HG#-HN 1.381 8.047 9.01e+008 ga Lys17HN-Lys16HG# 7.847 1.377 4.21e+008 ga Lys16HG#-Lys17HN 1.380 7.845 5.44e+008 ga Lys17HN-HA 7.845 4.056 1.52e+009 ga Lys17HA-HN 4.056 7.845 1.29e+009 ga Lys17HB1-Lys16HN 1.736 8.047 1.70e+009 ga Lys17HB1-HA 1.736 4.048 1.56e+009 ga Lys17HA-HB2 4.056 1.644 9.24e+008 ga Lys17HB2-HA 1.644 4.053 1.43e+009 ga Lys17HN-HB2 7.846 1.648 2.68e+009 ga Lys17HB2-HN 1.646 7.846 2.50e+009 ga Lys17HA-HD# 4.057 1.600 5.78e+008 ga Lys17HD#-HA 1.601 4.053 8.19e+008 ga Lys17HG#-Lys16HB2 1.334 1.660 2.37e+008 ga Lys17HG#-Lys16HD# 1.338 1.613 1.60e+009 ga Lys17HA-HG# 4.055 1.333 5.06e+008 ga Lys17HG#-HA 1.332 4.055 7.65e+008 ga Lys17HN-HG# 7.847 1.332 5.75e+008 ga Lys17HG#-HN 1.333 7.846 7.65e+008 ga Lys17HN-Lys16HB1 7.841 1.785 1.06e+009 ga Lys17HN-Lys16HN 7.847 8.047 4.98e+008 ga Lys17HN-HB1 7.841 1.743 1.87e+009 ga ; 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 . . 9.0 ppm . . . 4.5 . . 30433 1 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30433 1 stop_ save_