data_30435 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30435 _Entry.Title ; CSP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-12 _Entry.Accession_date 2018-03-12 _Entry.Last_release_date 2018-05-29 _Entry.Original_release_date 2018-05-29 _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' 30435 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. . . . 30435 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CSP . 30435 'SIGNALING PROTEIN' . 30435 pneumococcus . 30435 'quorum sensing' . 30435 'signaling molecule' . 30435 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30435 spectral_peak_list 1 30435 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 28 30435 '15N chemical shifts' 15 30435 '1H chemical shifts' 92 30435 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' 30435 1 . . 2018-08-22 2018-03-12 original author 'original release' 30435 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30427 CSP1-E1A 30435 BMRB 30428 CSP1-R3A 30435 BMRB 30429 CSP1-K6A 30435 BMRB 30430 CSP1-F11A 30435 PDB 6COW . 30435 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30435 _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. . . . 30435 1 2 G. Cornilescu G. . . . 30435 1 3 Y. Tal-Gan Y. . . . 30435 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30435 _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 . . . . . . 30435 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30435 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Competence-stimulating peptide type 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EMRLSKFFRDFILQRKK ; _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 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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2248.735 _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-1 na 30435 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 . GLU . 30435 1 2 . MET . 30435 1 3 . ARG . 30435 1 4 . LEU . 30435 1 5 . SER . 30435 1 6 . LYS . 30435 1 7 . PHE . 30435 1 8 . PHE . 30435 1 9 . ARG . 30435 1 10 . ASP . 30435 1 11 . PHE . 30435 1 12 . ILE . 30435 1 13 . LEU . 30435 1 14 . GLN . 30435 1 15 . ARG . 30435 1 16 . LYS . 30435 1 17 . LYS . 30435 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 . GLU 1 1 30435 1 . MET 2 2 30435 1 . ARG 3 3 30435 1 . LEU 4 4 30435 1 . SER 5 5 30435 1 . LYS 6 6 30435 1 . PHE 7 7 30435 1 . PHE 8 8 30435 1 . ARG 9 9 30435 1 . ASP 10 10 30435 1 . PHE 11 11 30435 1 . ILE 12 12 30435 1 . LEU 13 13 30435 1 . GLN 14 14 30435 1 . ARG 15 15 30435 1 . LYS 16 16 30435 1 . LYS 17 17 30435 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 30435 _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 'cellular organisms' . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . 30435 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 30435 _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' . . . . . . . . . . . . . . . . 30435 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30435 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 % v/v D TFE, 1.9 mM competence stimulating peptide type 1 - CSP1, 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 TFE 'natural abundance' . . . . . . 20 . . '% v/v' . . . . 30435 1 2 'competence stimulating peptide type 1 - CSP1' 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 30435 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 30435 _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 30435 1 pH 7.4 . pH 30435 1 pressure 1 . atm 30435 1 temperature 298 . K 30435 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30435 _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' . . 30435 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30435 1 'structure calculation' 30435 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30435 _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 . . 30435 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30435 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 30435 _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 30435 _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 . . . 30435 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 30435 _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 . . . . . . . . . . . . . . . . 30435 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30435 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30435 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30435 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30435 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 30435 _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 . . . . . 30435 1 H 1 water protons . . . . ppm 4.771 na direct 1.000000000 . . . . . 30435 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30435 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 30435 _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' . . . 30435 1 2 '2D 1H-1H TOCSY' . . . 30435 1 3 '2D 1H-1H NOESY' . . . 30435 1 4 '2D 1H-15N HSQC' . . . 30435 1 5 '2D 1H-13C HSQC' . . . 30435 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 4 4 LEU H H 1 8.119 0.00 . . . . . . A 4 LEU H . 30435 1 2 . 1 1 4 4 LEU HA H 1 4.332 0.00 . . . . . . A 4 LEU HA . 30435 1 3 . 1 1 4 4 LEU HB2 H 1 1.681 0.01 . . . . . . A 4 LEU HB2 . 30435 1 4 . 1 1 4 4 LEU HD11 H 1 0.910 0.00 . . . . . . A 4 LEU HD11 . 30435 1 5 . 1 1 4 4 LEU HD12 H 1 0.910 0.00 . . . . . . A 4 LEU HD12 . 30435 1 6 . 1 1 4 4 LEU HD13 H 1 0.910 0.00 . . . . . . A 4 LEU HD13 . 30435 1 7 . 1 1 4 4 LEU HD21 H 1 0.825 0.00 . . . . . . A 4 LEU HD21 . 30435 1 8 . 1 1 4 4 LEU HD22 H 1 0.825 0.00 . . . . . . A 4 LEU HD22 . 30435 1 9 . 1 1 4 4 LEU HD23 H 1 0.825 0.00 . . . . . . A 4 LEU HD23 . 30435 1 10 . 1 1 4 4 LEU CA C 13 56.285 0.00 . . . . . . A 4 LEU CA . 30435 1 11 . 1 1 4 4 LEU CB C 13 42.318 0.00 . . . . . . A 4 LEU CB . 30435 1 12 . 1 1 4 4 LEU N N 15 121.482 0.00 . . . . . . A 4 LEU N . 30435 1 13 . 1 1 5 5 SER H H 1 8.043 0.00 . . . . . . A 5 SER H . 30435 1 14 . 1 1 5 5 SER HA H 1 4.323 0.01 . . . . . . A 5 SER HA . 30435 1 15 . 1 1 5 5 SER HB2 H 1 4.017 0.00 . . . . . . A 5 SER HB2 . 30435 1 16 . 1 1 5 5 SER HB3 H 1 4.019 0.00 . . . . . . A 5 SER HB3 . 30435 1 17 . 1 1 5 5 SER CA C 13 60.145 0.00 . . . . . . A 5 SER CA . 30435 1 18 . 1 1 5 5 SER CB C 13 63.539 0.00 . . . . . . A 5 SER CB . 30435 1 19 . 1 1 5 5 SER N N 15 114.826 0.00 . . . . . . A 5 SER N . 30435 1 20 . 1 1 6 6 LYS H H 1 8.145 0.01 . . . . . . A 6 LYS H . 30435 1 21 . 1 1 6 6 LYS HA H 1 4.038 0.00 . . . . . . A 6 LYS HA . 30435 1 22 . 1 1 6 6 LYS HB2 H 1 1.851 0.00 . . . . . . A 6 LYS HB2 . 30435 1 23 . 1 1 6 6 LYS HB3 H 1 1.688 0.00 . . . . . . A 6 LYS HB3 . 30435 1 24 . 1 1 6 6 LYS HG2 H 1 1.399 0.00 . . . . . . A 6 LYS HG2 . 30435 1 25 . 1 1 6 6 LYS HD2 H 1 1.646 0.00 . . . . . . A 6 LYS HD2 . 30435 1 26 . 1 1 6 6 LYS CA C 13 59.335 0.00 . . . . . . A 6 LYS CA . 30435 1 27 . 1 1 6 6 LYS CB C 13 32.461 0.00 . . . . . . A 6 LYS CB . 30435 1 28 . 1 1 6 6 LYS N N 15 122.822 0.00 . . . . . . A 6 LYS N . 30435 1 29 . 1 1 7 7 PHE H H 1 7.911 0.00 . . . . . . A 7 PHE H . 30435 1 30 . 1 1 7 7 PHE HA H 1 4.385 0.00 . . . . . . A 7 PHE HA . 30435 1 31 . 1 1 7 7 PHE HB2 H 1 3.128 0.00 . . . . . . A 7 PHE HB2 . 30435 1 32 . 1 1 7 7 PHE HB3 H 1 3.089 0.01 . . . . . . A 7 PHE HB3 . 30435 1 33 . 1 1 7 7 PHE HE2 H 1 7.054 0.00 . . . . . . A 7 PHE HE2 . 30435 1 34 . 1 1 7 7 PHE CA C 13 60.598 0.00 . . . . . . A 7 PHE CA . 30435 1 35 . 1 1 7 7 PHE CB C 13 39.100 0.00 . . . . . . A 7 PHE CB . 30435 1 36 . 1 1 7 7 PHE N N 15 118.346 0.00 . . . . . . A 7 PHE N . 30435 1 37 . 1 1 8 8 PHE H H 1 8.134 0.00 . . . . . . A 8 PHE H . 30435 1 38 . 1 1 8 8 PHE HA H 1 4.238 0.00 . . . . . . A 8 PHE HA . 30435 1 39 . 1 1 8 8 PHE HB2 H 1 3.157 0.00 . . . . . . A 8 PHE HB2 . 30435 1 40 . 1 1 8 8 PHE HD2 H 1 7.065 0.00 . . . . . . A 8 PHE HD2 . 30435 1 41 . 1 1 8 8 PHE HE2 H 1 7.136 0.01 . . . . . . A 8 PHE HE2 . 30435 1 42 . 1 1 8 8 PHE CA C 13 60.789 0.00 . . . . . . A 8 PHE CA . 30435 1 43 . 1 1 8 8 PHE CB C 13 39.230 0.00 . . . . . . A 8 PHE CB . 30435 1 44 . 1 1 8 8 PHE N N 15 118.824 0.00 . . . . . . A 8 PHE N . 30435 1 45 . 1 1 9 9 ARG H H 1 8.112 0.00 . . . . . . A 9 ARG H . 30435 1 46 . 1 1 9 9 ARG HA H 1 3.908 0.00 . . . . . . A 9 ARG HA . 30435 1 47 . 1 1 9 9 ARG HB2 H 1 1.951 0.00 . . . . . . A 9 ARG HB2 . 30435 1 48 . 1 1 9 9 ARG HG2 H 1 1.597 0.01 . . . . . . A 9 ARG HG2 . 30435 1 49 . 1 1 9 9 ARG HD2 H 1 3.209 0.00 . . . . . . A 9 ARG HD2 . 30435 1 50 . 1 1 9 9 ARG CA C 13 59.701 0.00 . . . . . . A 9 ARG CA . 30435 1 51 . 1 1 9 9 ARG CB C 13 30.180 0.00 . . . . . . A 9 ARG CB . 30435 1 52 . 1 1 9 9 ARG N N 15 118.851 0.00 . . . . . . A 9 ARG N . 30435 1 53 . 1 1 10 10 ASP H H 1 8.271 0.00 . . . . . . A 10 ASP H . 30435 1 54 . 1 1 10 10 ASP HA H 1 4.373 0.00 . . . . . . A 10 ASP HA . 30435 1 55 . 1 1 10 10 ASP HB2 H 1 2.680 0.00 . . . . . . A 10 ASP HB2 . 30435 1 56 . 1 1 10 10 ASP HB3 H 1 2.469 0.00 . . . . . . A 10 ASP HB3 . 30435 1 57 . 1 1 10 10 ASP CA C 13 56.912 0.00 . . . . . . A 10 ASP CA . 30435 1 58 . 1 1 10 10 ASP CB C 13 40.266 0.00 . . . . . . A 10 ASP CB . 30435 1 59 . 1 1 10 10 ASP N N 15 117.479 0.00 . . . . . . A 10 ASP N . 30435 1 60 . 1 1 11 11 PHE H H 1 8.001 0.00 . . . . . . A 11 PHE H . 30435 1 61 . 1 1 11 11 PHE HA H 1 4.245 0.00 . . . . . . A 11 PHE HA . 30435 1 62 . 1 1 11 11 PHE HB2 H 1 3.007 0.00 . . . . . . A 11 PHE HB2 . 30435 1 63 . 1 1 11 11 PHE HB3 H 1 2.807 0.01 . . . . . . A 11 PHE HB3 . 30435 1 64 . 1 1 11 11 PHE HD2 H 1 7.188 0.00 . . . . . . A 11 PHE HD2 . 30435 1 65 . 1 1 11 11 PHE HE2 H 1 7.261 0.00 . . . . . . A 11 PHE HE2 . 30435 1 66 . 1 1 11 11 PHE HZ H 1 7.225 0.00 . . . . . . A 11 PHE HZ . 30435 1 67 . 1 1 11 11 PHE CA C 13 60.466 0.00 . . . . . . A 11 PHE CA . 30435 1 68 . 1 1 11 11 PHE CB C 13 39.459 0.00 . . . . . . A 11 PHE CB . 30435 1 69 . 1 1 11 11 PHE N N 15 119.245 0.00 . . . . . . A 11 PHE N . 30435 1 70 . 1 1 12 12 ILE H H 1 7.899 0.01 . . . . . . A 12 ILE H . 30435 1 71 . 1 1 12 12 ILE HA H 1 3.701 0.00 . . . . . . A 12 ILE HA . 30435 1 72 . 1 1 12 12 ILE HB H 1 1.907 0.00 . . . . . . A 12 ILE HB . 30435 1 73 . 1 1 12 12 ILE HG12 H 1 1.441 0.00 . . . . . . A 12 ILE HG12 . 30435 1 74 . 1 1 12 12 ILE HG13 H 1 1.154 0.01 . . . . . . A 12 ILE HG13 . 30435 1 75 . 1 1 12 12 ILE HG21 H 1 0.806 0.00 . . . . . . A 12 ILE HG21 . 30435 1 76 . 1 1 12 12 ILE HG22 H 1 0.806 0.00 . . . . . . A 12 ILE HG22 . 30435 1 77 . 1 1 12 12 ILE HG23 H 1 0.806 0.00 . . . . . . A 12 ILE HG23 . 30435 1 78 . 1 1 12 12 ILE HD11 H 1 0.758 0.00 . . . . . . A 12 ILE HD11 . 30435 1 79 . 1 1 12 12 ILE HD12 H 1 0.758 0.00 . . . . . . A 12 ILE HD12 . 30435 1 80 . 1 1 12 12 ILE HD13 H 1 0.758 0.00 . . . . . . A 12 ILE HD13 . 30435 1 81 . 1 1 12 12 ILE CA C 13 63.312 0.00 . . . . . . A 12 ILE CA . 30435 1 82 . 1 1 12 12 ILE CB C 13 37.429 0.00 . . . . . . A 12 ILE CB . 30435 1 83 . 1 1 12 12 ILE N N 15 118.993 0.00 . . . . . . A 12 ILE N . 30435 1 84 . 1 1 13 13 LEU H H 1 8.044 0.00 . . . . . . A 13 LEU H . 30435 1 85 . 1 1 13 13 LEU HA H 1 4.100 0.01 . . . . . . A 13 LEU HA . 30435 1 86 . 1 1 13 13 LEU HB2 H 1 1.816 0.00 . . . . . . A 13 LEU HB2 . 30435 1 87 . 1 1 13 13 LEU HB3 H 1 1.702 0.00 . . . . . . A 13 LEU HB3 . 30435 1 88 . 1 1 13 13 LEU HG H 1 1.549 0.01 . . . . . . A 13 LEU HG . 30435 1 89 . 1 1 13 13 LEU HD11 H 1 0.910 0.00 . . . . . . A 13 LEU HD11 . 30435 1 90 . 1 1 13 13 LEU HD12 H 1 0.910 0.00 . . . . . . A 13 LEU HD12 . 30435 1 91 . 1 1 13 13 LEU HD13 H 1 0.910 0.00 . . . . . . A 13 LEU HD13 . 30435 1 92 . 1 1 13 13 LEU HD21 H 1 0.858 0.00 . . . . . . A 13 LEU HD21 . 30435 1 93 . 1 1 13 13 LEU HD22 H 1 0.858 0.00 . . . . . . A 13 LEU HD22 . 30435 1 94 . 1 1 13 13 LEU HD23 H 1 0.858 0.00 . . . . . . A 13 LEU HD23 . 30435 1 95 . 1 1 13 13 LEU CA C 13 56.816 0.00 . . . . . . A 13 LEU CA . 30435 1 96 . 1 1 13 13 LEU CB C 13 41.821 0.00 . . . . . . A 13 LEU CB . 30435 1 97 . 1 1 13 13 LEU N N 15 119.266 0.00 . . . . . . A 13 LEU N . 30435 1 98 . 1 1 14 14 GLN H H 1 7.612 0.00 . . . . . . A 14 GLN H . 30435 1 99 . 1 1 14 14 GLN HA H 1 4.164 0.00 . . . . . . A 14 GLN HA . 30435 1 100 . 1 1 14 14 GLN HB2 H 1 2.096 0.01 . . . . . . A 14 GLN HB2 . 30435 1 101 . 1 1 14 14 GLN HB3 H 1 2.012 0.01 . . . . . . A 14 GLN HB3 . 30435 1 102 . 1 1 14 14 GLN HG2 H 1 2.403 0.00 . . . . . . A 14 GLN HG2 . 30435 1 103 . 1 1 14 14 GLN HG3 H 1 2.324 0.00 . . . . . . A 14 GLN HG3 . 30435 1 104 . 1 1 14 14 GLN HE22 H 1 7.376 0.01 . . . . . . A 14 GLN HE22 . 30435 1 105 . 1 1 14 14 GLN CA C 13 56.600 0.00 . . . . . . A 14 GLN CA . 30435 1 106 . 1 1 14 14 GLN CB C 13 28.819 0.00 . . . . . . A 14 GLN CB . 30435 1 107 . 1 1 14 14 GLN N N 15 116.328 0.00 . . . . . . A 14 GLN N . 30435 1 108 . 1 1 14 14 GLN NE2 N 15 111.198 0.00 . . . . . . A 14 GLN NE2 . 30435 1 109 . 1 1 15 15 ARG H H 1 7.694 0.00 . . . . . . A 15 ARG H . 30435 1 110 . 1 1 15 15 ARG HA H 1 4.206 0.00 . . . . . . A 15 ARG HA . 30435 1 111 . 1 1 15 15 ARG HB2 H 1 1.822 0.00 . . . . . . A 15 ARG HB2 . 30435 1 112 . 1 1 15 15 ARG HB3 H 1 1.685 0.00 . . . . . . A 15 ARG HB3 . 30435 1 113 . 1 1 15 15 ARG HG2 H 1 1.536 0.00 . . . . . . A 15 ARG HG2 . 30435 1 114 . 1 1 15 15 ARG HD2 H 1 3.026 0.00 . . . . . . A 15 ARG HD2 . 30435 1 115 . 1 1 15 15 ARG CA C 13 56.371 0.00 . . . . . . A 15 ARG CA . 30435 1 116 . 1 1 15 15 ARG CB C 13 30.488 0.01 . . . . . . A 15 ARG CB . 30435 1 117 . 1 1 15 15 ARG N N 15 119.180 0.00 . . . . . . A 15 ARG N . 30435 1 118 . 1 1 16 16 LYS H H 1 8.021 0.01 . . . . . . A 16 LYS H . 30435 1 119 . 1 1 16 16 LYS HA H 1 4.294 0.00 . . . . . . A 16 LYS HA . 30435 1 120 . 1 1 16 16 LYS HB2 H 1 1.883 0.00 . . . . . . A 16 LYS HB2 . 30435 1 121 . 1 1 16 16 LYS HB3 H 1 1.748 0.01 . . . . . . A 16 LYS HB3 . 30435 1 122 . 1 1 16 16 LYS HG2 H 1 1.456 0.00 . . . . . . A 16 LYS HG2 . 30435 1 123 . 1 1 16 16 LYS HD2 H 1 1.669 0.00 . . . . . . A 16 LYS HD2 . 30435 1 124 . 1 1 16 16 LYS CA C 13 56.437 0.00 . . . . . . A 16 LYS CA . 30435 1 125 . 1 1 16 16 LYS CB C 13 32.970 0.01 . . . . . . A 16 LYS CB . 30435 1 126 . 1 1 16 16 LYS N N 15 121.976 0.00 . . . . . . A 16 LYS N . 30435 1 127 . 1 1 17 17 LYS H H 1 7.767 0.01 . . . . . . A 17 LYS H . 30435 1 128 . 1 1 17 17 LYS HA H 1 4.154 0.01 . . . . . . A 17 LYS HA . 30435 1 129 . 1 1 17 17 LYS HB2 H 1 1.828 0.00 . . . . . . A 17 LYS HB2 . 30435 1 130 . 1 1 17 17 LYS HB3 H 1 1.728 0.00 . . . . . . A 17 LYS HB3 . 30435 1 131 . 1 1 17 17 LYS HG2 H 1 1.407 0.01 . . . . . . A 17 LYS HG2 . 30435 1 132 . 1 1 17 17 LYS HD2 H 1 1.672 0.00 . . . . . . A 17 LYS HD2 . 30435 1 133 . 1 1 17 17 LYS CA C 13 57.773 0.00 . . . . . . A 17 LYS CA . 30435 1 134 . 1 1 17 17 LYS CB C 13 33.818 0.00 . . . . . . A 17 LYS CB . 30435 1 135 . 1 1 17 17 LYS N N 15 127.436 0.00 . . . . . . A 17 LYS N . 30435 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 30435 _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 Leu4HA-HN 4.332 8.126 2.30e+008 ga Leu4HA-Phe7HN 4.332 7.906 6.03e+008 ga Leu4HB#-HA 1.677 4.330 6.33e+008 ga Leu4HB#-HN 1.690 8.119 5.93e+008 ga Leu4HD1#-HA 0.911 4.329 2.12e+008 ga Leu4HD1#-HN 0.909 8.114 5.52e+007 ga Leu4HD1#-Phe7HB2 0.911 3.085 4.40e+008 ga Leu4HD1#-Phe7HE# 0.911 7.054 1.06e+007 ga Leu4HD2#-HA 0.825 4.329 3.27e+008 ga Leu4HD2#-HN 0.824 8.120 4.42e+007 ga Leu4HD2#-Phe7HB2 0.826 3.086 1.45e+009 ga Ser5HN-HA 8.050 4.319 2.90e+009 ga Ser5HA-HN 4.330 8.042 4.58e+009 ga Ser5HA-Phe7HB2 4.336 3.085 5.23e+009 ga Ser5HB#-HN 4.017 8.042 9.20e+007 ga Ser5HB1-HA 4.104 4.318 Ser5HB2-HA 4.018 4.316 Lys6HA-HN 4.035 8.132 2.68e+008 ga Phe7HN-Lys6HA 7.915 4.034 6.95e+007 ga Lys6HA-Phe7HN 4.040 7.906 8.81e+007 ga Lys6HA-Arg9HD# 4.042 3.206 5.60e+007 ga Arg9HN-Lys6HA 8.120 4.034 1.73e+008 ga Lys6HA-Arg9HN 4.041 8.109 2.56e+008 ga Asp10HN-Lys6HA 8.277 4.035 5.48e+007 ga Lys6HA-Asp10HN 4.042 8.268 5.10e+007 ga Lys6HA-HB1 4.043 1.846 5.48e+008 ga Lys6HB1-HA 1.855 4.036 7.57e+008 ga Lys6HN-HB1 8.153 1.848 1.27e+008 ga Lys6HB1-HN 1.855 8.147 5.33e+009 ga Lys6HB2-HA 1.688 4.033 2.92e+008 ga Lys6HD#-HA 1.646 4.035 2.51e+008 ga Lys6HA-HG# 4.043 1.395 2.17e+008 ga Lys6HG#-HA 1.403 4.034 3.48e+008 ga Lys6HG#-HN 1.400 8.144 3.80e+007 ga Phe7HA-HE# 4.389 7.054 2.70e+007 ga Phe7HN-HA 7.915 4.379 1.68e+008 ga Phe7HA-HN 4.389 7.906 2.09e+008 ga Phe8HN-Phe7HA 8.138 4.380 8.41e+007 ga Phe7HA-Phe8HN 4.389 8.132 1.08e+008 ga Phe7HA-HB1 4.389 3.123 8.34e+008 ga Phe7HB1-HA 3.134 4.382 6.48e+008 ga Phe7HB1-HE# 3.132 7.053 1.45e+008 ga Phe7HN-HB1 7.915 3.124 6.10e+008 ga Phe7HB1-HN 3.132 7.906 6.46e+008 ga Phe7HA-HB2 4.389 3.084 3.81e+009 ga Phe7HB2-HA 3.099 4.382 9.89e+008 ga Phe7HB2-HE# 3.098 7.054 1.99e+008 ga Phe7HN-HB2 7.915 3.085 8.74e+008 ga Phe7HB2-HN 3.096 7.906 8.22e+008 ga Phe7HN-Lys6HB1 7.915 1.846 1.67e+009 ga Phe7HN-HE# 7.909 7.057 2.91e+007 ga Phe8HN-Phe7HN 8.141 7.906 1.93e+008 ga Phe7HN-Phe8HN 7.914 8.132 1.86e+008 ga Phe7HN-Arg9HN 7.913 8.110 4.74e+008 ga Phe7HN-Phe11HE# 7.919 7.261 1.25e+007 ga Phe8HN-HA 8.135 4.236 3.91e+008 ga Phe8HA-HN 4.245 8.132 2.85e+008 ga Asp10HN-Phe8HA 8.278 4.236 9.77e+007 ga Phe8HA-Asp10HN 4.247 8.267 3.79e+007 ga Phe8HB#-Ser5HN 3.162 8.042 3.96e+007 ga Phe8HB#-HA 3.158 4.234 8.36e+008 ga Phe8HB#-HN 3.152 8.132 1.14e+009 ga Phe8HB#-Arg9HN 3.161 8.110 1.88e+009 ga Phe8HB#-Asp10HN 3.156 8.267 1.40e+008 ga Phe8HB#-Phe11HD# 3.160 7.186 2.29e+008 ga Phe8HD#-Phe7HA 7.064 4.380 2.01e+008 ga Phe8HD#-Phe7HB1 7.062 3.124 1.33e+009 ga Phe8HD#-Phe7HB2 7.062 3.084 1.16e+009 ga Phe8HD#-HN 7.061 8.132 5.04e+007 ga Phe8HD#-Asp10HN 7.071 8.267 1.75e+007 ga Phe8HD#-Phe11HN 7.070 7.998 7.38e+007 ga Phe8HD#-Ile12HA 7.071 3.698 5.65e+007 ga Phe8HD#-Ile12HB 7.068 1.902 1.03e+007 ga Phe8HD#-Ile12HN 7.067 7.900 1.13e+008 ga Phe8HE#-Phe7HB1 7.141 3.125 2.51e+008 ga Phe8HE#-Phe7HB2 7.142 3.083 2.33e+008 ga Phe8HN-Ser5HA 8.137 4.318 1.78e+008 ga Phe8HN-Phe7HB2 8.140 3.085 2.06e+009 ga Arg9HA-Agr9HB2 3.912 1.800 2.72e+008 ga Agr9HB2-Arg9HA 1.810 3.903 3.49e+008 ga Arg9HD#-Agr9HB2 3.216 1.799 6.83e+008 ga Agr9HB2-Arg9HD# 1.808 3.208 6.63e+008 ga Arg9HN-Agr9HB2 8.118 1.795 1.06e+008 ga Agr9HB2-Arg9HN 1.808 8.109 1.52e+008 ga Asp10HN-Agr9HB2 8.276 1.797 3.42e+007 ga Agr9HB2-Asp10HN 1.816 8.268 6.27e+007 ga Arg9HA-HD# 3.913 3.208 6.55e+007 ga Arg9HN-HA 8.119 3.904 2.32e+008 ga Arg9HA-HN 3.912 8.108 2.43e+008 ga Asp10HN-Arg9HA 8.277 3.904 9.47e+007 ga Arg9HA-Asp10HN 3.912 8.267 9.55e+007 ga Arg9HA-Phe11HD# 3.910 7.185 2.00e+007 ga Phe11HN-Arg9HA 8.003 3.904 9.94e+008 ga Arg9HA-Phe11HN 3.911 7.998 2.67e+007 ga Ile12HN-Arg9HA 7.903 3.904 6.78e+007 ga Arg9HA-Ile12HN 3.912 7.894 6.73e+007 ga Arg9HA-Leu13HG 3.910 1.545 5.53e+008 ga Leu13HN-Arg9HA 8.052 3.903 1.17e+008 ga Arg9HA-Leu13HN 3.912 8.041 6.21e+007 ga Lys6HA-Arg9HB1 4.043 1.945 2.93e+008 ga Arg9HB1-Lys6HA 1.955 4.034 3.73e+008 ga Arg9HA-HB1 3.912 1.946 6.87e+008 ga Arg9HB1-HA 1.955 3.904 8.22e+008 ga Arg9HD#-HB1 3.217 1.948 5.02e+008 ga Arg9HB1-HD# 1.955 3.207 4.69e+008 ga Arg9HN-HB1 8.119 1.946 5.49e+008 ga Arg9HB1-HN 1.953 8.109 6.78e+008 ga Asp10HN-Arg9HB1 8.277 1.947 2.90e+008 ga Arg9HB1-Asp10HN 1.956 8.268 3.96e+008 ga Arg9HB1-Phe11HN 1.956 7.997 2.81e+007 ga Asp10HN-Arg9HD# 8.276 3.205 1.86e+007 ga Arg9HD#-Asp10HN 3.217 8.267 1.43e+008 ga Arg9HG#-Lys6HA 1.602 4.033 3.01e+008 ga Arg9HA-HG# 3.912 1.589 2.13e+008 ga Arg9HG#-HA 1.600 3.903 2.56e+008 ga Arg9HD#-HG# 3.215 1.590 7.88e+008 ga Arg9HG#-HD# 1.600 3.207 7.08e+008 ga Arg9HG#-HN 1.606 8.111 8.46e+008 ga Arg9HG#-Asp10HA 1.594 4.368 2.06e+008 ga Asp10HN-Arg9HG# 8.277 1.588 2.24e+007 ga Arg9HG#-Asp10HN 1.600 8.268 4.25e+007 ga Arg9HN-HD# 8.121 3.208 5.11e+007 ga Asp10HN-Arg9HN 8.277 8.109 2.05e+008 ga Arg9HN-Asp10HN 8.118 8.267 2.27e+008 ga Asp10HA-Arg9HB1 4.377 1.947 1.04e+008 ga Asp10HN-HA 8.277 4.370 2.67e+008 ga Asp10HA-HN 4.379 8.268 3.09e+008 ga Phe11HN-Asp10HA 8.007 4.371 2.97e+009 ga Asp10HA-Phe11HN 4.380 7.998 1.22e+008 ga Leu13HN-Asp10HA 8.050 4.368 3.43e+009 ga Asp10HA-Leu13HN 4.378 8.041 4.38e+009 ga Asp10HA-Gln14HN 4.377 7.607 2.53e+007 ga Asp10HB1-Arg9HN 2.680 8.109 1.45e+007 ga Asp10HB1-HA 2.681 4.373 3.59e+008 ga Asp10HB1-HN 2.681 8.268 4.11e+008 ga Asp10HB1-Phe11HA 2.681 4.239 6.34e+007 ga Asp10HB1-Phe11HN 2.682 7.998 1.73e+008 ga Asp10HB1-Ile12HN 2.680 7.897 2.98e+007 ga Asp10HB2-Arg9HN 2.465 8.109 9.06e+007 ga Asp10HB2-HA 2.469 4.372 4.34e+008 ga Asp10HB2-HB1 2.470 2.671 1.68e+008 ga Asp10HN-HB2 8.276 2.467 3.91e+007 ga Asp10HB2-HN 2.470 8.268 1.99e+008 ga Asp10HB2-Phe11HA 2.464 4.239 2.62e+008 ga Asp10HB2-Phe11HN 2.469 7.998 1.07e+008 ga Asp10HB2-Ile12HN 2.470 7.903 1.86e+007 ga Phe8HD#-Phe11HA 7.069 4.240 2.95e+008 ga Phe11HA-Phe8HD# 4.249 7.061 4.22e+007 ga Phe11HA-HD# 4.245 7.185 1.03e+008 ga Phe11HE#-HA 7.266 4.238 7.06e+007 ga Phe11HA-HE# 4.245 7.261 4.05e+007 ga Phe11HN-HA 8.007 4.240 4.09e+008 ga Phe11HA-HN 4.249 7.997 3.72e+008 ga Phe11HA-Ile12HB 4.245 1.905 4.68e+009 ga Phe11HA-Ile12HG11 4.244 1.435 6.32e+008 ga Phe11HA-Ile12HG12 4.245 1.145 6.69e+007 ga Ile12HN-Phe11HA 7.904 4.239 2.04e+008 ga Phe11HA-Ile12HN 4.247 7.895 1.83e+008 ga Phe11HA-Leu13HN 4.248 8.042 4.89e+009 ga Phe11HA-Gln14HB2 4.253 2.004 7.10e+007 ga Gln14HN-Phe11HA 7.615 4.243 4.38e+007 ga Phe11HA-Gln14HN 4.252 7.608 3.48e+007 ga Phe8HD#-Phe11HB1 7.070 3.001 2.73e+008 ga Phe11HB1-Phe8HD# 3.010 7.062 6.84e+007 ga Phe11HB1-Arg9HN 3.006 8.108 6.73e+006 ga Phe11HB1-Asp10HN 3.006 8.267 2.37e+007 ga Phe11HA-HB1 4.248 3.000 4.41e+008 ga Phe11HB1-HA 3.009 4.240 5.75e+008 ga Phe11HB1-HB2 3.009 2.796 5.98e+008 ga Phe11HB1-HE# 3.017 7.263 1.20e+008 ga Phe11HN-HB1 8.006 3.001 3.07e+008 ga Phe11HB1-HN 3.008 7.998 3.84e+008 ga Phe11HB1-Ile12HB 3.012 1.905 3.37e+007 ga Ile12HN-Phe11HB1 7.904 3.000 2.10e+008 ga Phe11HB1-Ile12HN 3.009 7.894 2.40e+008 ga Phe11HB1-Leu13HN 3.009 8.041 2.97e+007 ga Phe8HD#-Phe11HB2 7.071 2.798 1.03e+008 ga Phe11HB2-Phe8HD# 2.813 7.061 5.97e+007 ga Phe11HB2-Asp10HN 2.811 8.267 2.04e+007 ga Phe11HA-HB2 4.249 2.797 1.86e+008 ga Phe11HB2-HA 2.813 4.240 5.76e+008 ga Phe11HB2-HE# 2.812 7.263 2.88e+007 ga Phe11HN-HB2 8.007 2.799 1.32e+008 ga Phe11HB2-HN 2.812 7.998 4.13e+008 ga Ile12HN-Phe11HB2 7.903 2.797 4.25e+007 ga Phe11HB2-Ile12HN 2.812 7.894 1.20e+008 ga Phe11HB2-Leu13HN 2.812 8.041 1.59e+007 ga Phe11HD#-Phe8HA 7.194 4.235 2.14e+008 ga Phe8HN-Phe11HD# 8.130 7.185 8.17e+007 ga Phe11HD#-Phe8HN 7.194 8.132 1.07e+008 ga Phe11HD#-Arg9HN 7.195 8.110 3.84e+008 ga Phe11HE#-Phe7HB2 7.262 3.085 1.97e+007 ga Phe11HE#-Ile12HB 7.263 1.907 1.85e+007 ga Phe11HN-Phe8HN 8.010 8.131 1.67e+007 ga Asp10HN-Phe11HN 8.276 7.998 2.59e+008 ga Phe11HN-Asp10HN 8.006 8.267 2.62e+008 ga Ile12HA-Phe11HE# 3.710 7.261 1.35e+007 ga Ile12HA-Phe11HN 3.707 7.999 1.95e+007 ga Ile12HN-HA 7.903 3.698 2.49e+008 ga Ile12HA-HN 3.706 7.893 2.39e+008 ga Ile12HA-Leu13HB1 3.706 1.822 3.61e+007 ga Leu13HN-Ile12HA 8.050 3.697 1.47e+008 ga Ile12HA-Leu13HN 3.706 8.041 1.18e+008 ga Arg15HN-Ile12HA 7.702 3.696 3.14e+007 ga Ile12HA-Arg15HN 3.704 7.690 2.59e+007 ga Ile12HB-Phe8HA 1.914 4.235 1.96e+008 ga Phe11HD#-Ile12HB 7.195 1.905 3.43e+007 ga Ile12HB-Phe11HD# 1.915 7.187 2.16e+007 ga Ile12HB-Phe11HN 1.910 7.998 5.42e+007 ga Ile12HA-HB 3.706 1.907 2.39e+008 ga Ile12HB-HA 1.913 3.695 2.83e+008 ga Ile12HN-HB 7.903 1.904 4.25e+008 ga Ile12HB-HN 1.912 7.894 4.81e+008 ga Leu13HN-Ile12HB 8.050 1.904 3.20e+008 ga Ile12HB-Leu13HN 1.912 8.041 2.92e+008 ga Ile12HB-Gln14HN 1.915 7.609 1.55e+007 ga Ile12HD#-Phe8HA 0.759 4.237 2.95e+008 ga Ile12HD#-Phe8HD# 0.758 7.060 2.27e+007 ga Ile12HD#-Phe8HE# 0.759 7.132 2.61e+007 ga Ile12HD#-Arg9HA 0.758 3.903 3.32e+008 ga Ile12HD#-Arg9HD# 0.765 3.206 1.13e+007 ga Ile12HD#-Phe11HD# 0.758 7.185 1.82e+008 ga Ile12HD#-Phe11HE# 0.759 7.261 6.04e+008 ga Ile12HD#-Phe11HN 0.756 7.998 1.29e+007 ga Ile12HD#-Phe11HZ 0.760 7.225 1.84e+009 ga Ile12HD#-HA 0.757 3.697 1.92e+009 ga Ile12HD#-HB 0.756 1.904 2.01e+009 ga Ile12HD#-HN 0.757 7.894 6.27e+008 ga Ile12HD#-Leu13HN 0.754 8.042 5.59e+008 ga Ile12HG11-Phe8HA 1.443 4.236 1.28e+009 ga Ile12HG11-Phe8HD# 1.444 7.059 1.55e+007 ga Arg9HA-Ile12HG11 3.913 1.436 4.98e+007 ga Ile12HG11-Arg9HA 1.444 3.904 5.17e+007 ga Ile12HG11-Phe11HD# 1.447 7.186 1.61e+007 ga Ile12HG11-Phe11HE# 1.445 7.259 2.96e+007 ga Ile12HA-HG11 3.706 1.438 1.37e+008 ga Ile12HG11-HA 1.444 3.698 1.85e+008 ga Ile12HG11-HB 1.444 1.904 4.07e+008 ga Ile12HN-HG11 7.903 1.436 2.13e+008 ga Ile12HG11-HN 1.444 7.894 2.81e+008 ga Leu13HN-Ile12HG11 8.047 1.436 9.37e+007 ga Ile12HG11-Leu13HN 1.445 8.041 2.41e+008 ga Ile12HG12-Phe8HA 1.158 4.235 1.05e+008 ga Ile12HG12-Phe8HD# 1.164 7.061 2.43e+007 ga Arg9HA-Ile12HG12 3.911 1.146 6.36e+007 ga Ile12HG12-Arg9HA 1.157 3.903 9.29e+007 ga Ile12HG12-Phe11HD# 1.162 7.184 1.07e+007 ga Ile12HG12-Phe11HE# 1.156 7.259 1.77e+007 ga Ile12HG12-Phe11HN 1.155 7.997 1.98e+007 ga Ile12HA-HG12 3.706 1.148 2.00e+008 ga Ile12HG12-HA 1.157 3.697 2.71e+008 ga Ile12HG12-HB 1.158 1.908 2.21e+008 ga Ile12HN-HG12 7.903 1.147 2.02e+008 ga Ile12HG12-HN 1.157 7.894 2.63e+008 ga Leu13HN-Ile12HG12 8.053 1.146 2.46e+007 ga Ile12HG12-Leu13HN 1.157 8.041 3.49e+007 ga Ile12HG2#-Phe8HA 0.807 4.235 3.14e+008 ga Ile12HG2#-Phe8HD# 0.810 7.058 2.64e+007 ga Ile12HG2#-Phe8HE# 0.816 7.130 2.26e+007 ga Ile12HG2#-Arg9HA 0.805 3.904 4.12e+008 ga Ile12HG2#-Phe11HD# 0.810 7.185 1.21e+008 ga Ile12HG2#-Phe11HE# 0.810 7.259 3.77e+008 ga Ile12HG2#-Phe11HN 0.804 7.998 1.92e+007 ga Ile12HG2#-Phe11HZ 0.811 7.225 1.74e+009 ga Ile12HG2#-HA 0.802 3.697 9.77e+008 ga Ile12HG2#-HB 0.803 1.903 8.61e+008 ga Ile12HG2#-HN 0.802 7.894 2.73e+008 ga Ile12HG2#-Leu13HA 0.804 4.097 1.19e+008 ga Ile12HG2#-Leu13HN 0.803 8.041 1.60e+008 ga Ile12HG2#-Gln14HN 0.803 7.609 1.92e+007 ga Asp10HN-Ile12HN 8.276 7.896 3.69e+007 ga Ile12HN-Asp10HN 7.907 8.268 3.99e+007 ga Phe11HN-Ile12HN 8.003 7.894 2.57e+008 ga Ile12HN-Phe11HN 7.905 7.998 3.48e+008 ga Ile12HN-Leu13HA 7.912 4.094 5.64e+007 ga Leu13HN-Ile12HN 8.051 7.894 3.26e+008 ga Ile12HN-Leu13HN 7.903 8.041 3.11e+008 ga Leu13HN-HA 8.050 4.096 3.57e+008 ga Leu13HA-HN 4.105 8.042 3.55e+008 ga Gln14HN-Leu13HA 7.617 4.098 1.44e+008 ga Leu13HA-Gln14HN 4.106 7.608 1.52e+008 ga Arg15HN-Leu13HA 7.702 4.098 2.11e+007 ga Leu13HA-Arg15HN 4.107 7.691 1.98e+007 ga Leu13HB1-Asp10HA 1.820 4.369 1.88e+008 ga Leu13HB1-Phe11HE# 1.815 7.262 1.85e+007 ga Leu13HB1-HA 1.820 4.092 3.70e+008 ga Leu13HN-HB1 8.050 1.810 4.10e+008 ga Leu13HB1-HN 1.819 8.041 5.16e+008 ga Gln14HN-Leu13HB1 7.617 1.811 8.81e+007 ga Leu13HB1-Gln14HN 1.819 7.608 1.30e+008 ga Arg9HA-Leu13HB2 3.912 1.698 8.42e+007 ga Leu13HB2-Arg9HA 1.708 3.904 6.64e+007 ga Leu13HB2-Asp10HA 1.702 4.369 6.41e+009 ga Leu13HA-HB2 4.106 1.700 1.70e+008 ga Leu13HB2-HA 1.707 4.097 2.25e+008 ga Leu13HN-HB2 8.050 1.697 4.05e+008 ga Leu13HB2-HN 1.705 8.041 4.44e+008 ga Gln14HN-Leu13HB2 7.619 1.700 3.29e+007 ga Leu13HB2-Gln14HN 1.702 7.609 3.93e+007 ga Leu13HD1#-Phe8HA 0.912 4.237 3.94e+007 ga Leu13HD1#-Arg9HA 0.910 3.903 1.21e+008 ga Leu13HD1#-Arg9HB1 0.910 1.948 7.71e+007 ga Leu13HD1#-Arg9HD# 0.910 3.207 9.62e+007 ga Leu13HD1#-Asp10HA 0.910 4.369 7.72e+008 ga Leu13HD1#-Asp10HN 0.908 8.268 1.35e+007 ga Leu13HD1#-Phe11HD# 0.910 7.185 3.61e+007 ga Leu13HD1#-Phe11HE# 0.910 7.259 8.35e+007 ga Leu13HD1#-Phe11HZ 0.911 7.224 4.21e+008 ga Leu13HD1#-Ile12HB 0.909 1.900 1.64e+008 ga Leu13HD1#-HA 0.912 4.096 1.91e+009 ga Leu13HD1#-HB1 0.910 1.810 5.03e+008 ga Leu13HD1#-HG 0.911 1.546 4.34e+008 ga Leu13HD1#-HN 0.911 8.041 5.49e+008 ga Leu13HD1#-Gln14HN 0.910 7.609 2.29e+007 ga Leu13HD2#-Arg9HA 0.859 3.904 4.70e+008 ga Leu13HD2#-Arg9HD# 0.852 3.206 5.91e+007 ga Leu13HD2#-Ile12HB 0.859 1.900 3.52e+007 ga Leu13HD2#-HA 0.860 4.097 6.65e+008 ga Leu13HD2#-HB1 0.858 1.811 1.75e+008 ga Leu13HD2#-HG 0.860 1.546 3.93e+008 ga Leu13HD2#-HN 0.859 8.041 5.21e+008 ga Leu13HD2#-Gln14HN 0.860 7.608 2.17e+007 ga Leu13HG-Asp10HA 1.556 4.367 1.16e+008 ga Leu13HA-HG 4.106 1.546 3.50e+008 ga Leu13HG-HA 1.557 4.097 4.24e+008 ga Leu13HN-HG 8.050 1.544 1.97e+008 ga Leu13HG-HN 1.557 8.041 2.57e+008 ga Gln14HN-Leu13HG 7.618 1.543 7.26e+007 ga Leu13HG-Gln14HN 1.555 7.608 1.03e+008 ga Gln14HA-Leu13HN 4.166 8.042 1.60e+007 ga Gln14HN-HA 7.617 4.160 2.97e+008 ga Gln14HA-HN 4.168 7.609 2.82e+008 ga Arg15HN-Gln14HA 7.700 4.159 6.11e+008 ga Gln14HA-Arg15HN 4.167 7.690 5.00e+008 ga Gln14HB1-Leu13HN 2.084 8.042 8.59e+006 ga Gln14HA-HB1 4.168 2.093 3.22e+008 ga Gln14HB1-HA 2.102 4.161 4.05e+008 ga Gln14HN-HB1 7.617 2.095 1.40e+008 ga Gln14HB1-HN 2.101 7.608 1.71e+008 ga Arg15HN-Gln14HB1 7.698 2.090 7.14e+007 ga Gln14HB1-Arg15HN 2.101 7.690 4.33e+007 ga Gln14HB2-Leu13HN 2.016 8.041 1.56e+007 ga Gln14HA-HB2 4.168 2.003 1.99e+008 ga Gln14HB2-HA 2.018 4.165 2.81e+008 ga Gln14HN-HB2 7.618 2.008 2.26e+008 ga Gln14HB2-HN 2.017 7.608 3.16e+008 ga Arg15HN-Gln14HB2 7.702 2.007 4.03e+007 ga Gln14HB2-Arg15HN 2.018 7.690 5.44e+007 ga Gln14HE2#-Phe11HA 7.380 4.242 4.14e+007 ga Gln14HG1-Phe11HA 2.404 4.241 2.60e+008 ga Gln14HG1-Leu13HN 2.403 8.041 1.59e+007 ga Gln14HG1-HA 2.403 4.162 1.25e+008 ga Gln14HE2#-HG1 7.383 2.401 2.26e+007 ga Gln14HG1-HE2# 2.403 7.372 4.52e+007 ga Gln14HN-HG1 7.619 2.400 2.62e+007 ga Gln14HG1-HN 2.403 7.608 1.28e+008 ga Gln14HG1-Arg15HN 2.404 7.687 2.49e+007 ga Gln14HG2-Phe11HA 2.325 4.243 5.04e+007 ga Gln14HG2-Leu13HN 2.323 8.040 1.09e+007 ga Gln14HG2-HA 2.325 4.159 2.11e+008 ga Gln14HE2#-HG2 7.379 2.321 2.99e+007 ga Gln14HG2-HE2# 2.325 7.370 4.07e+007 ga Gln14HN-HG2 7.619 2.320 3.76e+007 ga Gln14HG2-HN 2.326 7.609 1.10e+008 ga Gln14HG2-Arg15HN 2.327 7.693 1.44e+007 ga Gln14HN-Ile12HA 7.618 3.698 2.98e+007 ga Ile12HN-Gln14HN 7.901 7.608 3.95e+007 ga Gln14HN-Ile12HN 7.619 7.894 2.89e+007 ga Leu13HN-Gln14HN 8.050 7.608 2.44e+008 ga Gln14HN-Leu13HN 7.617 8.041 2.21e+008 ga Gln14HN-Arg15HN 7.614 7.690 1.36e+008 ga Arg15HN-HA 7.698 4.202 8.75e+008 ga Arg15HA-HN 4.211 7.692 7.68e+008 ga Lys16HN-Arg15HA 8.027 4.202 2.82e+009 ga Arg15HA-Lys16HN 4.210 8.017 2.30e+009 ga Arg15HB1-Ile12HA 1.822 3.697 6.23e+007 ga Arg15HA-HB1 4.210 1.818 5.33e+009 ga Arg15HB1-HA 1.823 4.201 3.99e+008 ga Arg15HD#-HB1 3.031 1.818 2.07e+008 ga Arg15HB1-HD# 1.823 3.024 1.74e+008 ga Arg15HN-HB1 7.699 1.819 9.11e+007 ga Arg15HB1-HN 1.823 7.691 1.27e+008 ga Ile12HA-Arg15HB2 3.705 1.680 6.53e+007 ga Arg15HB2-Ile12HA 1.687 3.697 8.54e+007 ga Arg15HA-HB2 4.210 1.679 4.56e+009 ga Arg15HB2-HA 1.690 4.202 2.85e+008 ga Arg15HB2-HD# 1.687 3.024 3.02e+009 ga Arg15HN-HB2 7.699 1.679 1.38e+008 ga Arg15HB2-HN 1.688 7.690 2.04e+008 ga Arg15HD#-Ile12HA 3.023 3.698 7.98e+007 ga Arg15HD#-HA 3.028 4.202 2.05e+009 ga Arg15HD#-HN 3.027 7.690 1.11e+008 ga Ile12HA-Arg15HG# 3.707 1.531 5.79e+007 ga Arg15HG#-Ile12HA 1.540 3.697 7.83e+007 ga Arg15HA-HG# 4.210 1.531 2.63e+008 ga Arg15HG#-HA 1.541 4.202 3.01e+008 ga Arg15HD#-HG# 3.030 1.529 6.05e+008 ga Arg15HG#-HD# 1.541 3.024 5.57e+008 ga Arg15HN-HG# 7.699 1.531 1.10e+008 ga Arg15HG#-HN 1.541 7.690 1.55e+008 ga Arg15HG#-Lys17HN 1.536 7.763 2.90e+007 ga Arg15HN-Ile12HN 7.700 7.894 7.75e+006 ga Lys16HN-Arg15HN 8.028 7.691 5.35e+007 ga Arg15HN-Lys16HN 7.698 8.018 6.81e+007 ga Lys16HN-HA 8.027 4.291 1.90e+009 ga Lys16HA-HN 4.299 8.015 2.32e+009 ga Lys17HN-Lys16HA 7.773 4.290 4.51e+008 ga Lys16HA-Lys17HN 4.299 7.763 4.50e+008 ga Lys16HB1-HA 1.883 4.289 6.57e+009 ga Lys16HB1-HN 1.884 8.017 5.64e+009 ga Lys17HN-Lys16HB1 7.773 1.878 3.46e+008 ga Lys16HB1-Lys17HN 1.885 7.764 3.15e+008 ga Lys16HA-HB2 4.299 1.739 2.20e+008 ga Lys16HB2-HA 1.750 4.290 2.46e+008 ga Lys16HB2-HN 1.749 8.017 6.68e+009 ga Lys16HD#-HA 1.669 4.290 3.34e+009 ga Lys16HG#-HA 1.457 4.289 1.99e+008 ga Lys16HG#-HN 1.455 8.017 2.91e+008 ga Lys16HN-Lys17HA 8.041 4.155 5.08e+009 ga Lys17HN-HA 7.772 4.155 1.39e+008 ga Lys17HA-HN 4.162 7.757 1.30e+008 ga Lys17HB1-HA 1.829 4.149 2.05e+008 ga Lys17HN-HB1 7.772 1.824 2.63e+008 ga Lys17HB1-HN 1.827 7.763 2.59e+008 ga Lys17HB2-HA 1.727 4.146 1.71e+008 ga Lys17HN-HB2 7.773 1.724 1.65e+008 ga Lys17HB2-HN 1.731 7.763 2.03e+008 ga Lys17HD#-HN 1.672 7.763 4.86e+008 ga Lys17HG#-HA 1.412 4.152 8.88e+007 ga Lys17HN-HG# 7.773 1.400 1.50e+008 ga Lys17HG#-HN 1.409 7.763 1.25e+008 ga Lys17HN-Arg15HA 7.769 4.202 2.55e+007 ga Lys17HN-Lys16HN 7.772 8.016 6.08e+007 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 . . 30435 1 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30435 1 stop_ save_