data_30431 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30431 _Entry.Title ; CSP1-f11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-12 _Entry.Accession_date 2018-03-12 _Entry.Last_release_date 2018-08-09 _Entry.Original_release_date 2018-08-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30431 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. . . . 30431 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CSP . 30431 'SIGNALING PROTEIN' . 30431 pneumococcus . 30431 'quorum sensing' . 30431 'signaling molecule' . 30431 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30431 spectral_peak_list 1 30431 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 30431 '15N chemical shifts' 6 30431 '1H chemical shifts' 113 30431 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' 30431 1 . . 2018-08-22 2018-03-12 original author 'original release' 30431 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6COS . 30431 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30431 _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. . . . 30431 1 2 G. Cornilescu G. . . . 30431 1 3 Y. Tal-Gan Y. . . . 30431 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30431 _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 . . . . . . 30431 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30431 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; EMRLSKFFRDXILQRKK ; _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 . _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 30431 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 . 30431 1 2 . MET . 30431 1 3 . ARG . 30431 1 4 . LEU . 30431 1 5 . SER . 30431 1 6 . LYS . 30431 1 7 . PHE . 30431 1 8 . PHE . 30431 1 9 . ARG . 30431 1 10 . ASP . 30431 1 11 . DPN . 30431 1 12 . ILE . 30431 1 13 . LEU . 30431 1 14 . GLN . 30431 1 15 . ARG . 30431 1 16 . LYS . 30431 1 17 . LYS . 30431 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 30431 1 . MET 2 2 30431 1 . ARG 3 3 30431 1 . LEU 4 4 30431 1 . SER 5 5 30431 1 . LYS 6 6 30431 1 . PHE 7 7 30431 1 . PHE 8 8 30431 1 . ARG 9 9 30431 1 . ASP 10 10 30431 1 . DPN 11 11 30431 1 . ILE 12 12 30431 1 . LEU 13 13 30431 1 . GLN 14 14 30431 1 . ARG 15 15 30431 1 . LYS 16 16 30431 1 . LYS 17 17 30431 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 30431 _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 . . . . . . . . . . . . . 30431 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 30431 _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' . . . . . . . . . . . . . . . . 30431 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 30431 _Chem_comp.ID DPN _Chem_comp.Provenance PDB _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPN _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-02-06 _Chem_comp.Modified_date 2013-02-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 30431 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 30431 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30431 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 30431 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 30431 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30431 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30431 DPN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-azanyl-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30431 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 30431 DPN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 30431 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 30431 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 30431 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 30431 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 30431 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 30431 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 30431 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 30431 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 30431 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 30431 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 30431 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 30431 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 30431 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 30431 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 30431 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 30431 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 30431 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 30431 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 30431 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 30431 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 30431 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 30431 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 30431 DPN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30431 DPN 2 . SING N H no N 2 . 30431 DPN 3 . SING N H2 no N 3 . 30431 DPN 4 . SING CA C no N 4 . 30431 DPN 5 . SING CA CB no N 5 . 30431 DPN 6 . SING CA HA no N 6 . 30431 DPN 7 . DOUB C O no N 7 . 30431 DPN 8 . SING C OXT no N 8 . 30431 DPN 9 . SING OXT HXT no N 9 . 30431 DPN 10 . SING CB CG no N 10 . 30431 DPN 11 . SING CB HB2 no N 11 . 30431 DPN 12 . SING CB HB3 no N 12 . 30431 DPN 13 . DOUB CG CD1 yes N 13 . 30431 DPN 14 . SING CG CD2 yes N 14 . 30431 DPN 15 . SING CD1 CE1 yes N 15 . 30431 DPN 16 . SING CD1 HD1 no N 16 . 30431 DPN 17 . DOUB CD2 CE2 yes N 17 . 30431 DPN 18 . SING CD2 HD2 no N 18 . 30431 DPN 19 . DOUB CE1 CZ yes N 19 . 30431 DPN 20 . SING CE1 HE1 no N 20 . 30431 DPN 21 . SING CE2 CZ yes N 21 . 30431 DPN 22 . SING CE2 HE2 no N 22 . 30431 DPN 23 . SING CZ HZ no N 23 . 30431 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30431 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '250 mM D DPC, 1.9 mM competence stimulating peptide type 1 mutant - CSP1f11, 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 . . . . 30431 1 2 'competence stimulating peptide type 1 mutant - CSP1f11' 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 30431 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 30431 _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 30431 1 pH 7.4 . pH 30431 1 pressure 1 . atm 30431 1 temperature 298 . K 30431 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30431 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30431 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30431 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30431 _Software.ID 2 _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' . . 30431 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30431 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30431 _Software.ID 3 _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 . . 30431 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30431 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30431 _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 30431 _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 . . . 30431 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 30431 _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 . . . . . . . . . . . . . . . . 30431 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30431 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30431 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30431 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30431 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 30431 _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 'methylene protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 30431 1 H 1 water protons . . . . ppm 4.771 na direct 1.000000000 . . . . . 30431 1 N 15 DSS 'methylene protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30431 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 30431 _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' . . . 30431 1 2 '2D 1H-1H TOCSY' . . . 30431 1 3 '2D 1H-1H NOESY' . . . 30431 1 4 '2D 1H-15N HSQC' . . . 30431 1 5 '2D 1H-13C HSQC' . . . 30431 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 4.503 0.00 . . . . . . A 2 MET HA . 30431 1 2 . 1 1 2 2 MET HB2 H 1 2.252 0.00 . . . . . . A 2 MET HB2 . 30431 1 3 . 1 1 2 2 MET HB3 H 1 2.030 0.00 . . . . . . A 2 MET HB3 . 30431 1 4 . 1 1 2 2 MET HG2 H 1 2.594 0.00 . . . . . . A 2 MET HG2 . 30431 1 5 . 1 1 2 2 MET HG3 H 1 2.560 0.00 . . . . . . A 2 MET HG3 . 30431 1 6 . 1 1 2 2 MET HE1 H 1 2.074 0.00 . . . . . . A 2 MET HE1 . 30431 1 7 . 1 1 2 2 MET HE2 H 1 2.074 0.00 . . . . . . A 2 MET HE2 . 30431 1 8 . 1 1 2 2 MET HE3 H 1 2.074 0.00 . . . . . . A 2 MET HE3 . 30431 1 9 . 1 1 2 2 MET CA C 13 53.259 0.00 . . . . . . A 2 MET CA . 30431 1 10 . 1 1 2 2 MET CB C 13 32.941 0.00 . . . . . . A 2 MET CB . 30431 1 11 . 1 1 3 3 ARG H H 1 8.822 0.00 . . . . . . A 3 ARG H . 30431 1 12 . 1 1 3 3 ARG HA H 1 4.309 0.00 . . . . . . A 3 ARG HA . 30431 1 13 . 1 1 3 3 ARG HB2 H 1 1.825 0.00 . . . . . . A 3 ARG HB2 . 30431 1 14 . 1 1 3 3 ARG HB3 H 1 1.657 0.00 . . . . . . A 3 ARG HB3 . 30431 1 15 . 1 1 3 3 ARG HG2 H 1 1.599 0.00 . . . . . . A 3 ARG HG2 . 30431 1 16 . 1 1 3 3 ARG HD2 H 1 3.189 0.00 . . . . . . A 3 ARG HD2 . 30431 1 17 . 1 1 3 3 ARG HD3 H 1 3.143 0.00 . . . . . . A 3 ARG HD3 . 30431 1 18 . 1 1 3 3 ARG HE H 1 7.493 0.00 . . . . . . A 3 ARG HE . 30431 1 19 . 1 1 3 3 ARG CA C 13 54.462 0.00 . . . . . . A 3 ARG CA . 30431 1 20 . 1 1 3 3 ARG CB C 13 28.016 0.00 . . . . . . A 3 ARG CB . 30431 1 21 . 1 1 3 3 ARG N N 15 123.834 0.00 . . . . . . A 3 ARG N . 30431 1 22 . 1 1 4 4 LEU H H 1 8.664 0.00 . . . . . . A 4 LEU H . 30431 1 23 . 1 1 4 4 LEU HA H 1 4.195 0.00 . . . . . . A 4 LEU HA . 30431 1 24 . 1 1 4 4 LEU HB2 H 1 1.751 0.00 . . . . . . A 4 LEU HB2 . 30431 1 25 . 1 1 4 4 LEU HB3 H 1 1.622 0.00 . . . . . . A 4 LEU HB3 . 30431 1 26 . 1 1 4 4 LEU HG H 1 1.715 0.00 . . . . . . A 4 LEU HG . 30431 1 27 . 1 1 4 4 LEU HD11 H 1 0.921 0.00 . . . . . . A 4 LEU HD11 . 30431 1 28 . 1 1 4 4 LEU HD12 H 1 0.921 0.00 . . . . . . A 4 LEU HD12 . 30431 1 29 . 1 1 4 4 LEU HD13 H 1 0.921 0.00 . . . . . . A 4 LEU HD13 . 30431 1 30 . 1 1 4 4 LEU HD21 H 1 0.855 0.00 . . . . . . A 4 LEU HD21 . 30431 1 31 . 1 1 4 4 LEU HD22 H 1 0.855 0.00 . . . . . . A 4 LEU HD22 . 30431 1 32 . 1 1 4 4 LEU HD23 H 1 0.855 0.00 . . . . . . A 4 LEU HD23 . 30431 1 33 . 1 1 4 4 LEU CA C 13 54.511 0.00 . . . . . . A 4 LEU CA . 30431 1 34 . 1 1 4 4 LEU CB C 13 39.505 0.00 . . . . . . A 4 LEU CB . 30431 1 35 . 1 1 4 4 LEU N N 15 120.844 0.00 . . . . . . A 4 LEU N . 30431 1 36 . 1 1 5 5 SER H H 1 8.236 0.00 . . . . . . A 5 SER H . 30431 1 37 . 1 1 5 5 SER HA H 1 4.049 0.00 . . . . . . A 5 SER HA . 30431 1 38 . 1 1 5 5 SER HB2 H 1 3.917 0.00 . . . . . . A 5 SER HB2 . 30431 1 39 . 1 1 5 5 SER HB3 H 1 3.889 0.00 . . . . . . A 5 SER HB3 . 30431 1 40 . 1 1 5 5 SER CA C 13 58.925 0.00 . . . . . . A 5 SER CA . 30431 1 41 . 1 1 5 5 SER CB C 13 60.032 0.00 . . . . . . A 5 SER CB . 30431 1 42 . 1 1 5 5 SER N N 15 113.648 0.00 . . . . . . A 5 SER N . 30431 1 43 . 1 1 6 6 LYS H H 1 8.329 0.00 . . . . . . A 6 LYS H . 30431 1 44 . 1 1 6 6 LYS HB2 H 1 1.790 0.00 . . . . . . A 6 LYS HB2 . 30431 1 45 . 1 1 6 6 LYS HB3 H 1 1.681 0.00 . . . . . . A 6 LYS HB3 . 30431 1 46 . 1 1 6 6 LYS HG2 H 1 1.381 0.00 . . . . . . A 6 LYS HG2 . 30431 1 47 . 1 1 6 6 LYS HD2 H 1 1.569 0.00 . . . . . . A 6 LYS HD2 . 30431 1 48 . 1 1 7 7 PHE H H 1 7.720 0.00 . . . . . . A 7 PHE H . 30431 1 49 . 1 1 7 7 PHE HA H 1 4.261 0.00 . . . . . . A 7 PHE HA . 30431 1 50 . 1 1 7 7 PHE HB2 H 1 2.946 0.00 . . . . . . A 7 PHE HB2 . 30431 1 51 . 1 1 7 7 PHE HB3 H 1 2.873 0.00 . . . . . . A 7 PHE HB3 . 30431 1 52 . 1 1 7 7 PHE HD2 H 1 6.944 0.00 . . . . . . A 7 PHE HD2 . 30431 1 53 . 1 1 7 7 PHE HE2 H 1 7.123 0.00 . . . . . . A 7 PHE HE2 . 30431 1 54 . 1 1 7 7 PHE CA C 13 57.624 0.00 . . . . . . A 7 PHE CA . 30431 1 55 . 1 1 7 7 PHE CB C 13 36.690 0.00 . . . . . . A 7 PHE CB . 30431 1 56 . 1 1 8 8 PHE H H 1 7.807 0.00 . . . . . . A 8 PHE H . 30431 1 57 . 1 1 8 8 PHE HA H 1 4.403 0.00 . . . . . . A 8 PHE HA . 30431 1 58 . 1 1 8 8 PHE HB2 H 1 3.232 0.00 . . . . . . A 8 PHE HB2 . 30431 1 59 . 1 1 8 8 PHE HB3 H 1 2.949 0.00 . . . . . . A 8 PHE HB3 . 30431 1 60 . 1 1 8 8 PHE HD2 H 1 7.083 0.00 . . . . . . A 8 PHE HD2 . 30431 1 61 . 1 1 8 8 PHE HE2 H 1 7.244 0.00 . . . . . . A 8 PHE HE2 . 30431 1 62 . 1 1 8 8 PHE HZ H 1 7.166 0.00 . . . . . . A 8 PHE HZ . 30431 1 63 . 1 1 8 8 PHE CA C 13 56.801 0.00 . . . . . . A 8 PHE CA . 30431 1 64 . 1 1 8 8 PHE CB C 13 36.796 0.00 . . . . . . A 8 PHE CB . 30431 1 65 . 1 1 9 9 ARG H H 1 7.718 0.00 . . . . . . A 9 ARG H . 30431 1 66 . 1 1 9 9 ARG HA H 1 4.004 0.03 . . . . . . A 9 ARG HA . 30431 1 67 . 1 1 9 9 ARG HB2 H 1 1.823 0.00 . . . . . . A 9 ARG HB2 . 30431 1 68 . 1 1 9 9 ARG HB3 H 1 1.679 0.00 . . . . . . A 9 ARG HB3 . 30431 1 69 . 1 1 9 9 ARG HG2 H 1 1.565 0.00 . . . . . . A 9 ARG HG2 . 30431 1 70 . 1 1 9 9 ARG HD2 H 1 3.144 0.00 . . . . . . A 9 ARG HD2 . 30431 1 71 . 1 1 9 9 ARG HE H 1 7.374 0.00 . . . . . . A 9 ARG HE . 30431 1 72 . 1 1 9 9 ARG CA C 13 56.110 0.00 . . . . . . A 9 ARG CA . 30431 1 73 . 1 1 9 9 ARG CB C 13 28.017 0.00 . . . . . . A 9 ARG CB . 30431 1 74 . 1 1 10 10 ASP H H 1 8.159 0.00 . . . . . . A 10 ASP H . 30431 1 75 . 1 1 10 10 ASP HA H 1 4.455 0.00 . . . . . . A 10 ASP HA . 30431 1 76 . 1 1 10 10 ASP HB2 H 1 2.535 0.00 . . . . . . A 10 ASP HB2 . 30431 1 77 . 1 1 10 10 ASP HB3 H 1 2.482 0.00 . . . . . . A 10 ASP HB3 . 30431 1 78 . 1 1 10 10 ASP CA C 13 52.800 0.00 . . . . . . A 10 ASP CA . 30431 1 79 . 1 1 10 10 ASP CB C 13 38.496 0.00 . . . . . . A 10 ASP CB . 30431 1 80 . 1 1 11 11 DPN H H 1 7.897 0.00 . . . . . . A 11 DPN H . 30431 1 81 . 1 1 11 11 DPN CA C 13 56.118 0.00 . . . . . . A 11 DPN CA . 30431 1 82 . 1 1 11 11 DPN CB C 13 36.593 0.00 . . . . . . A 11 DPN CB . 30431 1 83 . 1 1 11 11 DPN HA H 1 4.287 0.00 . . . . . . A 11 DPN HA . 30431 1 84 . 1 1 11 11 DPN HB2 H 1 3.040 0.00 . . . . . . A 11 DPN HB2 . 30431 1 85 . 1 1 11 11 DPN HB3 H 1 2.880 0.00 . . . . . . A 11 DPN HB3 . 30431 1 86 . 1 1 11 11 DPN HE2 H 1 7.218 0.04 . . . . . . A 11 DPN HE2 . 30431 1 87 . 1 1 11 11 DPN HZ H 1 7.189 0.00 . . . . . . A 11 DPN HZ . 30431 1 88 . 1 1 12 12 ILE H H 1 8.112 0.01 . . . . . . A 12 ILE H . 30431 1 89 . 1 1 12 12 ILE HA H 1 4.031 0.00 . . . . . . A 12 ILE HA . 30431 1 90 . 1 1 12 12 ILE HB H 1 1.731 0.00 . . . . . . A 12 ILE HB . 30431 1 91 . 1 1 12 12 ILE HG12 H 1 1.271 0.00 . . . . . . A 12 ILE HG12 . 30431 1 92 . 1 1 12 12 ILE HG21 H 1 0.909 0.00 . . . . . . A 12 ILE HG21 . 30431 1 93 . 1 1 12 12 ILE HG22 H 1 0.909 0.00 . . . . . . A 12 ILE HG22 . 30431 1 94 . 1 1 12 12 ILE HG23 H 1 0.909 0.00 . . . . . . A 12 ILE HG23 . 30431 1 95 . 1 1 12 12 ILE HD11 H 1 0.701 0.01 . . . . . . A 12 ILE HD11 . 30431 1 96 . 1 1 12 12 ILE HD12 H 1 0.701 0.01 . . . . . . A 12 ILE HD12 . 30431 1 97 . 1 1 12 12 ILE HD13 H 1 0.701 0.01 . . . . . . A 12 ILE HD13 . 30431 1 98 . 1 1 12 12 ILE CA C 13 59.067 0.00 . . . . . . A 12 ILE CA . 30431 1 99 . 1 1 12 12 ILE CB C 13 36.486 0.00 . . . . . . A 12 ILE CB . 30431 1 100 . 1 1 13 13 LEU H H 1 8.234 0.00 . . . . . . A 13 LEU H . 30431 1 101 . 1 1 13 13 LEU HA H 1 4.204 0.00 . . . . . . A 13 LEU HA . 30431 1 102 . 1 1 13 13 LEU HB2 H 1 1.726 0.00 . . . . . . A 13 LEU HB2 . 30431 1 103 . 1 1 13 13 LEU HB3 H 1 1.603 0.00 . . . . . . A 13 LEU HB3 . 30431 1 104 . 1 1 13 13 LEU HG H 1 1.522 0.00 . . . . . . A 13 LEU HG . 30431 1 105 . 1 1 13 13 LEU HD11 H 1 0.867 0.00 . . . . . . A 13 LEU HD11 . 30431 1 106 . 1 1 13 13 LEU HD12 H 1 0.867 0.00 . . . . . . A 13 LEU HD12 . 30431 1 107 . 1 1 13 13 LEU HD13 H 1 0.867 0.00 . . . . . . A 13 LEU HD13 . 30431 1 108 . 1 1 13 13 LEU HD21 H 1 0.810 0.00 . . . . . . A 13 LEU HD21 . 30431 1 109 . 1 1 13 13 LEU HD22 H 1 0.810 0.00 . . . . . . A 13 LEU HD22 . 30431 1 110 . 1 1 13 13 LEU HD23 H 1 0.810 0.00 . . . . . . A 13 LEU HD23 . 30431 1 111 . 1 1 13 13 LEU CA C 13 54.267 0.00 . . . . . . A 13 LEU CA . 30431 1 112 . 1 1 13 13 LEU CB C 13 39.399 0.00 . . . . . . A 13 LEU CB . 30431 1 113 . 1 1 13 13 LEU N N 15 122.418 0.00 . . . . . . A 13 LEU N . 30431 1 114 . 1 1 14 14 GLN H H 1 8.201 0.00 . . . . . . A 14 GLN H . 30431 1 115 . 1 1 14 14 GLN HA H 1 4.211 0.00 . . . . . . A 14 GLN HA . 30431 1 116 . 1 1 14 14 GLN HB2 H 1 2.061 0.00 . . . . . . A 14 GLN HB2 . 30431 1 117 . 1 1 14 14 GLN HB3 H 1 1.933 0.00 . . . . . . A 14 GLN HB3 . 30431 1 118 . 1 1 14 14 GLN HG2 H 1 2.284 0.00 . . . . . . A 14 GLN HG2 . 30431 1 119 . 1 1 14 14 GLN HE22 H 1 7.582 0.00 . . . . . . A 14 GLN HE22 . 30431 1 120 . 1 1 14 14 GLN CA C 13 53.724 0.00 . . . . . . A 14 GLN CA . 30431 1 121 . 1 1 14 14 GLN CB C 13 26.553 0.00 . . . . . . A 14 GLN CB . 30431 1 122 . 1 1 14 14 GLN N N 15 119.015 0.00 . . . . . . A 14 GLN N . 30431 1 123 . 1 1 15 15 ARG H H 1 8.161 0.00 . . . . . . A 15 ARG H . 30431 1 124 . 1 1 15 15 ARG HA H 1 4.224 0.00 . . . . . . A 15 ARG HA . 30431 1 125 . 1 1 15 15 ARG HB2 H 1 1.813 0.01 . . . . . . A 15 ARG HB2 . 30431 1 126 . 1 1 15 15 ARG HB3 H 1 1.705 0.00 . . . . . . A 15 ARG HB3 . 30431 1 127 . 1 1 15 15 ARG HG2 H 1 1.572 0.00 . . . . . . A 15 ARG HG2 . 30431 1 128 . 1 1 15 15 ARG HD2 H 1 3.123 0.00 . . . . . . A 15 ARG HD2 . 30431 1 129 . 1 1 15 15 ARG HE H 1 7.426 0.00 . . . . . . A 15 ARG HE . 30431 1 130 . 1 1 15 15 ARG CA C 13 53.119 0.00 . . . . . . A 15 ARG CA . 30431 1 131 . 1 1 15 15 ARG CB C 13 28.033 0.00 . . . . . . A 15 ARG CB . 30431 1 132 . 1 1 16 16 LYS H H 1 8.289 0.00 . . . . . . A 16 LYS H . 30431 1 133 . 1 1 16 16 LYS HA H 1 4.243 0.00 . . . . . . A 16 LYS HA . 30431 1 134 . 1 1 16 16 LYS HB2 H 1 1.794 0.00 . . . . . . A 16 LYS HB2 . 30431 1 135 . 1 1 16 16 LYS HB3 H 1 1.687 0.00 . . . . . . A 16 LYS HB3 . 30431 1 136 . 1 1 16 16 LYS HG2 H 1 1.383 0.00 . . . . . . A 16 LYS HG2 . 30431 1 137 . 1 1 16 16 LYS HD2 H 1 1.578 0.00 . . . . . . A 16 LYS HD2 . 30431 1 138 . 1 1 16 16 LYS CA C 13 53.628 0.00 . . . . . . A 16 LYS CA . 30431 1 139 . 1 1 16 16 LYS CB C 13 30.429 0.00 . . . . . . A 16 LYS CB . 30431 1 140 . 1 1 16 16 LYS N N 15 122.961 0.00 . . . . . . A 16 LYS N . 30431 1 141 . 1 1 17 17 LYS H H 1 7.895 0.00 . . . . . . A 17 LYS H . 30431 1 142 . 1 1 17 17 LYS HA H 1 4.053 0.00 . . . . . . A 17 LYS HA . 30431 1 143 . 1 1 17 17 LYS HB2 H 1 1.729 0.00 . . . . . . A 17 LYS HB2 . 30431 1 144 . 1 1 17 17 LYS HB3 H 1 1.630 0.00 . . . . . . A 17 LYS HB3 . 30431 1 145 . 1 1 17 17 LYS HG2 H 1 1.326 0.00 . . . . . . A 17 LYS HG2 . 30431 1 146 . 1 1 17 17 LYS HD2 H 1 1.574 0.00 . . . . . . A 17 LYS HD2 . 30431 1 147 . 1 1 17 17 LYS HE2 H 1 2.947 0.00 . . . . . . A 17 LYS HE2 . 30431 1 148 . 1 1 17 17 LYS CA C 13 55.151 0.00 . . . . . . A 17 LYS CA . 30431 1 149 . 1 1 17 17 LYS CB C 13 31.014 0.00 . . . . . . A 17 LYS CB . 30431 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 30431 _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 Arg3HN-Met2HA 8.822 4.503 8.32e+008 ga Met2HA-Arg3HN 4.504 8.822 9.43e+008 ga Leu4HN-Met2HA 8.662 4.503 4.20e+007 ga Met2HA-Leu4HN 4.504 8.663 1.50e+008 ga Met2HA-Ser5HN 4.505 8.236 1.23e+008 ga Met2HB1-Arg3HN 2.255 8.824 5.91e+007 ga Met2HB1-Leu4HD1# 2.251 0.918 1.17e+008 ga Met2HB1-Leu4HD2# 2.256 0.853 1.39e+008 ga Met2HB1-Leu4HN 2.248 8.663 5.96e+007 ga Met2HB1-Ser5HB1 2.251 3.918 1.73e+008 ga Met2HB1-Ser5HB2 2.252 3.888 1.58e+008 ga Met2HB2-Arg3HN 2.034 8.818 5.37e+007 ga Met2HB2-Leu4HD1# 2.029 0.922 4.17e+008 ga Met2HB2-Leu4HD2# 2.028 0.854 3.20e+008 ga Met2HB2-Leu4HN 2.029 8.661 1.29e+008 ga Met2HB2-Ser5HB1 2.033 3.920 7.38e+008 ga Met2HB2-Ser5HB2 2.031 3.889 3.60e+007 ga Met2HB2-Ser5HN 2.030 8.235 2.02e+008 ga Met2HB2-Phe7HE# 2.030 7.124 6.46e+007 ga Met2HB2-Phe8HE# 2.028 7.244 5.80e+007 ga Met2HB2-Phe8HZ 2.030 7.165 6.41e+007 ga Met2HA-HE# 4.504 2.075 2.97e+009 ga Met2HE#-HA 2.075 4.500 1.39e+009 ga Arg3HA-Met2HE# 4.309 2.073 1.84e+008 ga Met2HE#-Arg3HA 2.075 4.309 2.20e+008 ga Arg3HN-Met2HE# 8.822 2.075 8.26e+008 ga Met2HE#-Arg3HN 2.075 8.822 3.57e+008 ga Leu4HN-Met2HE# 8.664 2.075 3.88e+008 ga Met2HE#-Leu4HN 2.075 8.664 3.13e+008 ga Met2HE#-Ser5HB1 2.074 3.918 2.26e+008 ga Met2HE#-Ser5HB2 2.074 3.889 2.30e+008 ga Ser5HN-Met2HE# 8.236 2.074 3.43e+008 ga Met2HE#-Ser5HN 2.074 8.236 4.40e+008 ga Met2HG1-HA 2.593 4.502 2.71e+008 ga Met2HG1-HE# 2.593 2.073 2.10e+009 ga Met2HG1-Arg3HN 2.593 8.822 7.43e+007 ga Met2HG1-Leu4HD1# 2.594 0.920 1.26e+007 ga Met2HG1-Leu4HD2# 2.596 0.853 1.81e+007 ga Met2HG1-Leu4HN 2.595 8.666 9.32e+007 ga Met2HG1-Ser5HN 2.594 8.236 9.64e+007 ga Met2HG2-HA 2.560 4.503 4.22e+008 ga Met2HG2-HE# 2.559 2.074 2.31e+009 ga Met2HG2-Arg3HN 2.558 8.822 1.01e+008 ga Met2HG2-Leu4HD1# 2.563 0.919 1.86e+008 ga Met2HG2-Leu4HD2# 2.564 0.854 3.38e+008 ga Met2HG2-Leu4HN 2.560 8.663 8.90e+007 ga Met2HG2-Ser5HN 2.556 8.236 1.37e+008 ga Arg3HN-HA 8.822 4.309 8.10e+008 ga Arg3HA-HN 4.310 8.823 3.56e+008 ga Leu4HN-Arg3HA 8.664 4.310 2.05e+009 ga Arg3HA-Leu4HN 4.311 8.663 1.77e+009 ga Arg3HB1-Met2HA 1.825 4.504 1.76e+008 ga Arg3HB1-HA 1.826 4.310 3.85e+009 ga Arg3HD1-HB1 3.189 1.828 1.22e+009 ga Arg3HB1-HD1 1.826 3.188 1.32e+009 ga Arg3HE-HB1 7.495 1.825 1.17e+008 ga Arg3HB1-HE 1.826 7.493 1.61e+008 ga Arg3HN-HB1 8.822 1.827 1.45e+009 ga Arg3HB1-HN 1.826 8.822 6.76e+008 ga Leu4HA-Arg3HB1 4.195 1.824 2.26e+008 ga Arg3HB1-Leu4HA 1.826 4.192 2.06e+008 ga Arg3HB1-Ser5HB1 1.822 3.918 1.10e+009 ga Arg3HB1-Ser5HB2 1.823 3.885 5.56e+005 ga Arg3HB1-Ser5HN 1.825 8.235 1.20e+009 ga Arg3HB2-Met2HA 1.656 4.504 1.06e+007 ga Arg3HA-HB2 4.311 1.656 1.13e+009 ga Arg3HB2-HA 1.657 4.309 1.13e+009 ga Arg3HD1-HB2 3.188 1.657 1.21e+009 ga Arg3HB2-HD1 1.658 3.189 1.45e+009 ga Arg3HB2-HE 1.655 7.492 9.82e+007 ga Arg3HN-HB2 8.822 1.656 3.75e+008 ga Arg3HB2-HN 1.658 8.822 2.54e+008 ga Arg3HD1-HA 3.189 4.310 4.57e+008 ga Arg3HE-HD1 7.492 3.193 1.09e+008 ga Arg3HD1-HE 3.189 7.492 1.63e+008 ga Arg3HN-HD1 8.824 3.189 1.42e+008 ga Arg3HD1-HN 3.184 8.825 1.22e+008 ga Leu4HN-Arg3HD1 8.665 3.191 1.19e+008 ga Arg3HD1-Leu4HN 3.190 8.666 7.23e+007 ga Arg3HD2-HA 3.142 4.310 2.05e+008 ga Arg3HD2-HB1 3.143 1.826 6.63e+009 ga Arg3HD2-HE 3.144 7.491 1.31e+008 ga Arg3HD2-Leu4HD1# 3.140 0.922 5.93e+007 ga Arg3HD2-Leu4HN 3.144 8.664 5.94e+007 ga Arg3HA-HG# 4.310 1.596 1.65e+009 ga Arg3HG#-HA 1.600 4.309 1.91e+009 ga Arg3HD1-HG# 3.189 1.597 1.93e+009 ga Arg3HG#-HD1 1.599 3.189 3.54e+009 ga Arg3HG#-HE 1.599 7.494 1.11e+008 ga Arg3HN-HG# 8.822 1.601 4.28e+008 ga Arg3HG#-HN 1.599 8.823 2.41e+008 ga Arg3HN-Leu4HA 8.822 4.191 6.90e+007 ga Arg3HN-Leu4HB1 8.822 1.756 5.56e+009 ga Arg3HN-Leu4HG 8.821 1.714 1.20e+009 ga Arg3HN-Ser5HN 8.822 8.236 1.04e+008 ga Leu4HN-HA 8.664 4.194 1.37e+009 ga Leu4HA-HN 4.194 8.664 1.08e+009 ga Phe7HD#-Leu4HA 6.944 4.194 8.02e+008 ga Leu4HA-Phe7HD# 4.197 6.942 9.72e+007 ga Leu4HA-Phe7HE# 4.197 7.123 2.14e+008 ga Leu4HA-Phe7HN 4.195 7.719 8.97e+008 ga Phe8HE#-Leu4HA 7.244 4.196 1.69e+008 ga Leu4HA-Phe8HE# 4.196 7.244 2.78e+008 ga Phe8HN-Leu4HA 7.806 4.195 2.03e+008 ga Leu4HA-Phe8HN 4.195 7.806 2.18e+008 ga Leu4HA-Phe8HZ 4.196 7.165 2.18e+008 ga Leu4HB1-HA 1.748 4.194 7.85e+008 ga Leu4HN-HB1 8.664 1.754 1.67e+009 ga Leu4HB1-HN 1.753 8.663 1.52e+009 ga Leu4HA-HB2 4.196 1.619 3.96e+009 ga Leu4HB2-HA 1.623 4.194 5.28e+009 ga Leu4HB2-HD2# 1.622 0.856 2.61e+009 ga Leu4HN-HB2 8.664 1.622 1.95e+009 ga Leu4HB2-HN 1.625 8.663 1.59e+009 ga Leu4HB2-Ser5HB1 1.622 3.917 1.02e+008 ga Leu4HB2-Ser5HB2 1.615 3.890 2.20e+008 ga Phe8HE#-Leu4HB2 7.245 1.623 3.09e+008 ga Leu4HB2-Phe8HE# 1.625 7.244 2.98e+008 ga Leu4HB2-Phe8HN 1.624 7.806 1.58e+008 ga Phe8HZ-Leu4HB2 7.165 1.623 3.70e+008 ga Leu4HB2-Phe8HZ 1.627 7.165 1.37e+008 ga Met2HE#-Leu4HD1# 2.074 0.922 2.67e+008 ga Leu4HD1#-Met2HE# 0.922 2.075 3.06e+009 ga Arg3HA-Leu4HD1# 4.307 0.921 1.64e+008 ga Leu4HD1#-Arg3HA 0.920 4.307 8.56e+008 ga Leu4HD1#-Arg3HB1 0.923 1.827 2.33e+008 ga Leu4HD1#-Arg3HD1 0.922 3.189 1.77e+008 ga Leu4HA-HD1# 4.194 0.922 1.43e+009 ga Leu4HD1#-HA 0.922 4.193 1.89e+009 ga Leu4HD1#-HB1 0.922 1.752 3.18e+009 ga Leu4HB2-HD1# 1.626 0.922 2.36e+009 ga Leu4HD1#-HB2 0.922 1.623 3.21e+009 ga Leu4HG-HD1# 1.717 0.920 4.37e+009 ga Leu4HD1#-HG 0.922 1.722 5.30e+009 ga Leu4HN-HD1# 8.664 0.921 6.67e+008 ga Leu4HD1#-HN 0.923 8.664 7.26e+008 ga Leu4HD1#-Ser5HB1 0.921 3.919 1.03e+008 ga Leu4HD1#-Ser5HB2 0.920 3.886 8.04e+007 ga Ser5HN-Leu4HD1# 8.236 0.921 4.92e+008 ga Leu4HD1#-Ser5HN 0.920 8.235 5.52e+008 ga Leu4HD1#-Phe7HB1 0.922 2.946 4.26e+008 ga Phe7HB2-Leu4HD1# 2.876 0.922 2.79e+008 ga Leu4HD1#-Phe7HB2 0.920 2.875 4.04e+008 ga Phe7HE#-Leu4HD1# 7.124 0.922 1.52e+008 ga Leu4HD1#-Phe7HE# 0.921 7.122 1.55e+008 ga Phe7HN-Leu4HD1# 7.719 0.921 1.70e+008 ga Leu4HD1#-Phe7HN 0.922 7.720 2.57e+008 ga Phe8HB1-Leu4HD1# 3.231 0.921 8.34e+007 ga Leu4HD1#-Phe8HB1 0.921 3.237 1.34e+008 ga Phe8HD#-Leu4HD1# 7.084 0.922 1.87e+008 ga Leu4HD1#-Phe8HD# 0.922 7.082 1.33e+008 ga Phe8HE#-Leu4HD1# 7.244 0.922 2.86e+008 ga Leu4HD1#-Phe8HE# 0.922 7.244 4.31e+008 ga Phe8HN-Leu4HD1# 7.809 0.922 9.36e+007 ga Leu4HD1#-Phe8HN 0.923 7.807 1.24e+008 ga Phe8HZ-Leu4HD1# 7.166 0.922 4.58e+008 ga Leu4HD1#-Phe8HZ 0.922 7.165 3.68e+008 ga Met2HE#-Leu4HD2# 2.076 0.854 3.15e+008 ga Leu4HD2#-Met2HE# 0.855 2.075 4.36e+008 ga Arg3HA-Leu4HD2# 4.309 0.854 9.27e+007 ga Leu4HD2#-Arg3HA 0.853 4.309 5.55e+007 ga Arg3HB1-Leu4HD2# 1.824 0.853 4.94e+008 ga Leu4HD2#-Arg3HB1 0.856 1.824 4.97e+008 ga Leu4HD2#-Arg3HD1 0.853 3.196 1.58e+008 ga Leu4HA-HD2# 4.195 0.854 3.75e+009 ga Leu4HD2#-HA 0.855 4.195 4.89e+009 ga Leu4HN-HD2# 8.664 0.853 6.00e+008 ga Leu4HD2#-HN 0.854 8.664 6.73e+008 ga Leu4HD2#-Ser5HA 0.856 4.050 2.35e+008 ga Leu4HD2#-Ser5HB1 0.852 3.918 8.91e+007 ga Leu4HD2#-Ser5HB2 0.854 3.888 7.87e+007 ga Leu4HD2#-Phe7HA 0.860 4.250 1.71e+009 ga Phe7HB1-Leu4HD2# 2.947 0.854 3.80e+008 ga Leu4HD2#-Phe7HB1 0.855 2.948 6.23e+008 ga Phe7HB2-Leu4HD2# 2.874 0.855 3.96e+008 ga Leu4HD2#-Phe7HB2 0.856 2.873 4.30e+008 ga Phe7HD#-Leu4HD2# 6.943 0.854 4.91e+008 ga Leu4HD2#-Phe7HD# 0.853 6.942 5.73e+007 ga Phe7HE#-Leu4HD2# 7.123 0.855 3.21e+008 ga Leu4HD2#-Phe7HE# 0.856 7.123 3.71e+008 ga Phe7HN-Leu4HD2# 7.719 0.855 2.80e+008 ga Leu4HD2#-Phe7HN 0.856 7.719 4.11e+008 ga Phe8HB1-Leu4HD2# 3.231 0.851 4.36e+008 ga Leu4HD2#-Phe8HB1 0.859 3.234 1.07e+008 ga Phe8HD#-Leu4HD2# 7.086 0.852 1.62e+008 ga Leu4HD2#-Phe8HD# 0.857 7.082 2.09e+008 ga Phe8HE#-Leu4HD2# 7.244 0.855 2.71e+008 ga Leu4HD2#-Phe8HE# 0.856 7.244 4.24e+008 ga Phe8HN-Leu4HD2# 7.809 0.855 8.56e+007 ga Leu4HD2#-Phe8HN 0.857 7.806 1.47e+008 ga Phe8HZ-Leu4HD2# 7.165 0.855 4.45e+008 ga Leu4HD2#-Phe8HZ 0.855 7.165 3.86e+008 ga Arg3HA-Leu4HG 4.309 1.712 1.69e+009 ga Leu4HG-Arg3HA 1.712 4.307 1.30e+009 ga Leu4HG-HD2# 1.717 0.856 3.02e+009 ga Leu4HN-HG 8.664 1.716 1.84e+009 ga Leu4HG-HN 1.716 8.663 1.59e+009 ga Leu4HG-Ser5HB1 1.709 3.918 4.29e+009 ga Leu4HG-Ser5HB2 1.710 3.889 5.17e+007 ga Phe7HE#-Leu4HG 7.123 1.712 3.33e+008 ga Leu4HG-Phe7HE# 1.713 7.123 2.88e+008 ga Phe8HE#-Leu4HG 7.245 1.718 3.81e+008 ga Leu4HG-Phe8HE# 1.718 7.244 6.92e+008 ga Phe8HZ-Leu4HG 7.167 1.721 1.40e+009 ga Leu4HG-Phe8HZ 1.722 7.165 2.74e+008 ga Leu4HN-Arg3HB1 8.664 1.827 1.21e+009 ga Arg3HN-Leu4HN 8.822 8.662 3.64e+008 ga Leu4HN-Arg3HN 8.663 8.822 1.75e+008 ga Leu4HN-Ser5HA 8.665 4.051 2.10e+008 ga Ser5HA-Leu4HN 4.050 8.662 8.49e+007 ga Ser5HN-HA 8.236 4.049 1.69e+009 ga Ser5HA-HN 4.042 8.235 3.48e+009 ga Ser5HA-Phe8HD# 4.051 7.082 4.94e+007 ga Phe8HE#-Ser5HA 7.245 4.051 5.01e+008 ga Ser5HA-Phe8HE# 4.050 7.244 4.89e+008 ga Phe8HN-Ser5HA 7.808 4.050 4.38e+008 ga Ser5HA-Phe8HN 4.050 7.807 4.23e+008 ga Phe8HZ-Ser5HA 7.167 4.051 1.16e+008 ga Ser5HA-Phe8HZ 4.050 7.165 1.14e+008 ga Leu4HN-Ser5HB1 8.666 3.918 1.10e+008 ga Ser5HB1-Leu4HN 3.918 8.665 7.07e+007 ga Ser5HN-HB1 8.237 3.918 1.19e+009 ga Ser5HB1-HN 3.918 8.236 1.20e+009 ga Ser5HB1-Phe7HN 3.918 7.712 1.49e+008 ga Phe8HE#-Ser5HB1 7.244 3.917 9.07e+007 ga Ser5HB1-Phe8HE# 3.914 7.244 1.95e+008 ga Phe8HN-Ser5HB1 7.806 3.916 7.03e+007 ga Ser5HB1-Phe8HN 3.918 7.807 8.71e+007 ga Leu4HN-Ser5HB2 8.667 3.889 9.67e+007 ga Ser5HB2-Leu4HN 3.891 8.663 8.90e+007 ga Ser5HN-HB2 8.236 3.889 1.29e+009 ga Ser5HB2-HN 3.890 8.236 1.27e+009 ga Ser5HB2-Phe7HN 3.891 7.711 7.31e+008 ga Phe8HE#-Ser5HB2 7.243 3.889 7.49e+007 ga Ser5HB2-Phe8HE# 3.889 7.245 5.31e+007 ga Phe8HN-Ser5HB2 7.806 3.888 7.85e+007 ga Ser5HB2-Phe8HN 3.886 7.806 9.19e+007 ga Ser5HN-Arg3HA 8.236 4.306 1.12e+008 ga Leu4HN-Ser5HN 8.664 8.236 1.09e+009 ga Ser5HN-Leu4HN 8.236 8.664 7.48e+008 ga Ser5HN-Phe8HN 8.236 7.809 1.30e+008 ga Ser5HN-Arg9HB1 8.237 1.824 9.83e+008 ga Lys6HN-HB1 8.328 1.792 1.24e+008 ga Lys6HB1-HN 1.788 8.329 2.08e+008 ga Lys6HB2-HN 1.680 8.329 2.69e+008 ga Lys6HD#-HN 1.569 8.326 6.77e+007 ga Lys6HG#-HN 1.381 8.330 2.31e+008 ga Lys6HN-Phe7HA 8.329 4.270 1.79e+008 ga Phe7HD#-HA 6.944 4.260 1.70e+009 ga Phe7HA-HD# 4.260 6.943 1.77e+008 ga Phe7HA-HE# 4.262 7.122 3.19e+008 ga Phe7HN-HA 7.721 4.261 1.59e+009 ga Phe7HA-HN 4.261 7.721 1.58e+009 ga Phe8HE#-Phe7HA 7.244 4.262 2.08e+008 ga Phe7HA-Phe8HE# 4.264 7.243 2.73e+008 ga Phe8HN-Phe7HA 7.807 4.260 6.38e+008 ga Phe7HA-Phe8HN 4.261 7.806 6.62e+008 ga Leu4HA-Phe7HB1 4.195 2.948 7.79e+008 ga Phe7HB1-Leu4HA 2.947 4.195 6.83e+008 ga Ser5HA-Phe7HB1 4.050 2.945 5.05e+008 ga Phe7HB1-Ser5HA 2.945 4.050 4.78e+008 ga Ser5HB1-Phe7HB1 3.919 2.946 9.12e+008 ga Phe7HB1-Ser5HB1 2.946 3.915 2.00e+008 ga Ser5HB2-Phe7HB1 3.887 2.945 4.38e+007 ga Phe7HB1-Ser5HB2 2.948 3.886 4.92e+007 ga Ser5HN-Phe7HB1 8.237 2.948 4.46e+008 ga Phe7HB1-Ser5HN 2.945 8.237 1.60e+008 ga Phe7HA-HB1 4.261 2.947 2.08e+009 ga Phe7HB1-HA 2.947 4.261 2.31e+009 ga Phe7HE#-HB1 7.122 2.947 4.09e+008 ga Phe7HB1-HE# 2.946 7.122 2.26e+008 ga Phe7HN-HB1 7.721 2.947 2.95e+009 ga Phe7HB1-HN 2.947 7.721 3.24e+009 ga Phe8HA-Phe7HB1 4.403 2.944 1.75e+009 ga Phe7HB1-Phe8HA 2.945 4.401 1.18e+009 ga Phe7HB1-Phe8HB1 2.946 3.235 5.65e+009 ga Leu4HA-Phe7HB2 4.195 2.872 6.89e+008 ga Phe7HB2-Leu4HA 2.874 4.194 8.39e+008 ga Ser5HA-Phe7HB2 4.043 2.874 4.63e+008 ga Phe7HB2-Ser5HA 2.871 4.047 2.18e+008 ga Phe7HA-HB2 4.263 2.872 1.37e+009 ga Phe7HB2-HA 2.873 4.261 2.12e+009 ga Phe7HD#-HB2 6.944 2.872 1.42e+009 ga Phe7HB2-HD# 2.873 6.944 1.57e+008 ga Phe7HE#-HB2 7.123 2.871 6.29e+008 ga Phe7HB2-HE# 2.855 7.123 7.64e+008 ga Phe7HN-HB2 7.721 2.872 1.74e+009 ga Phe7HB2-HN 2.873 7.721 2.47e+009 ga Phe8HE#-Phe7HB2 7.245 2.874 3.65e+008 ga Phe7HB2-Phe8HE# 2.877 7.243 4.56e+008 ga Phe8HN-Phe7HB2 7.807 2.872 7.62e+008 ga Phe7HB2-Phe8HN 2.874 7.806 1.07e+009 ga Phe7HD#-Arg3HB1 6.947 1.831 9.57e+007 ga Phe7HD#-Leu4HB1 6.945 1.746 5.34e+008 ga Phe7HD#-Leu4HB2 6.946 1.617 2.95e+008 ga Phe7HD#-Leu4HD1# 6.944 0.922 2.51e+008 ga Phe7HD#-Leu4HG 6.944 1.713 2.14e+008 ga Phe7HD#-Leu4HN 6.943 8.663 6.55e+007 ga Phe7HD#-Ser5HA 6.944 4.048 1.73e+008 ga Phe7HD#-Ser5HN 6.944 8.236 6.29e+007 ga Phe7HD#-HB1 6.944 2.948 1.57e+009 ga Phe7HD#-HN 6.944 7.721 9.01e+008 ga Phe7HD#-Phe8HA 6.945 4.401 1.33e+008 ga Phe7HD#-Phe8HB1 6.942 3.235 5.47e+008 ga Phe7HD#-Phe8HN 6.944 7.806 3.86e+008 ga Phe7HD#-Asp10HN 6.947 8.163 1.24e+008 ga Phe7HD#-Phe11HB1 6.946 3.036 1.45e+009 ga Phe7HD#-Phe11HN 6.943 7.897 4.53e+007 ga Phe7HD#-Ile12HD# 6.944 0.697 3.24e+008 ga Phe7HE#-Arg3HB1 7.120 1.827 7.33e+007 ga Ser5HN-Phe7HE# 8.237 7.122 2.94e+007 ga Phe7HE#-Ser5HN 7.122 8.237 6.31e+007 ga Phe7HN-HE# 7.721 7.124 1.34e+008 ga Phe7HE#-HN 7.123 7.721 1.75e+008 ga Phe8HN-Phe7HE# 7.806 7.122 9.37e+007 ga Phe7HE#-Phe8HN 7.123 7.806 7.00e+007 ga Phe7HE#-Asp10HN 7.123 8.158 4.84e+007 ga Phe11HN-Phe7HE# 7.899 7.123 2.67e+007 ga Phe7HE#-Phe11HN 7.123 7.897 6.70e+007 ga Phe7HN-Arg3HA 7.717 4.308 5.88e+008 ga Phe7HN-Phe8HA 7.721 4.402 6.64e+008 ga Phe8HN-Phe7HN 7.807 7.720 2.04e+009 ga Phe7HN-Phe8HN 7.721 7.806 2.51e+009 ga Phe7HN-Arg9HA 7.721 4.000 3.95e+009 ga Phe7HN-Arg9HB1 7.720 1.824 9.81e+009 ga Phe7HN-Arg9HG# 7.720 1.561 1.36e+010 ga Phe7HN-Asp10HA 7.720 4.456 8.88e+007 ga Asp10HN-Phe7HN 8.159 7.721 1.13e+009 ga Phe7HN-Asp10HN 7.721 8.159 1.12e+009 ga Phe7HN-Phe11HZ 7.722 7.191 7.34e+007 ga Phe8HA-Leu4HD1# 4.401 0.922 1.08e+008 ga Phe8HA-Phe7HB2 4.404 2.876 4.22e+008 ga Phe8HA-Phe7HE# 4.407 7.121 9.02e+007 ga Phe8HE#-HA 7.244 4.402 1.10e+009 ga Phe8HA-HE# 4.403 7.244 1.50e+009 ga Phe8HN-HA 7.806 4.402 6.99e+008 ga Phe8HA-HN 4.403 7.806 1.17e+009 ga Phe8HA-HZ 4.403 7.164 1.11e+008 ga Phe8HA-Arg9HN 4.403 7.721 1.02e+009 ga Asp10HN-Phe8HA 8.162 4.401 7.73e+007 ga Phe8HA-Asp10HN 4.402 8.158 1.61e+008 ga Phe8HA-Phe11HE# 4.403 7.208 5.18e+009 ga Phe11HN-Phe8HA 7.897 4.402 1.24e+008 ga Phe8HA-Phe11HN 4.403 7.895 3.30e+008 ga Phe8HA-Phe11HZ 4.403 7.189 6.50e+008 ga Phe8HA-Ile12HB 4.404 1.731 1.17e+008 ga Ile12HN-Phe8HA 8.112 4.401 3.58e+007 ga Phe8HA-Ile12HN 4.404 8.111 2.04e+009 ga Phe8HA-Leu13HD1# 4.408 0.865 9.57e+007 ga Phe8HB1-Leu4HA 3.227 4.194 5.33e+007 ga Ser5HA-Phe8HB1 4.049 3.236 6.69e+008 ga Phe8HB1-Ser5HA 3.229 4.050 5.11e+008 ga Phe8HB1-Ser5HB1 3.224 3.913 7.25e+007 ga Phe8HB1-Ser5HB2 3.227 3.889 9.19e+007 ga Phe8HB1-Ser5HN 3.235 8.238 1.26e+008 ga Phe7HN-Phe8HB1 7.721 3.234 1.03e+009 ga Phe8HB1-Phe7HN 3.229 7.721 9.22e+008 ga Phe8HA-HB1 4.403 3.235 1.52e+009 ga Phe8HB1-HA 3.230 4.402 1.33e+009 ga Phe8HE#-HB1 7.245 3.235 1.63e+009 ga Phe8HB1-HE# 3.229 7.244 1.49e+009 ga Phe8HN-HB1 7.807 3.235 1.26e+009 ga Phe8HB1-HN 3.230 7.807 1.40e+009 ga Phe8HZ-HB1 7.167 3.236 7.50e+008 ga Phe8HB1-HZ 3.230 7.165 2.61e+008 ga Arg9HA-Phe8HB1 4.000 3.236 5.89e+008 ga Phe8HB1-Arg9HA 3.230 4.000 2.73e+008 ga Phe8HB1-Asp10HN 3.227 8.158 1.39e+008 ga Phe8HB1-Phe11HE# 3.224 7.213 5.08e+007 ga Phe11HN-Phe8HB1 7.896 3.239 4.02e+008 ga Phe8HB1-Phe11HN 3.231 7.896 1.34e+008 ga Phe8HB1-Phe11HZ 3.229 7.190 1.32e+008 ga Phe8HB2-Leu4HD1# 2.948 0.922 2.30e+008 ga Phe8HB2-Phe7HD# 2.948 6.943 1.58e+008 ga Phe8HB2-HD# 2.950 7.083 4.85e+008 ga Phe8HB2-HE# 2.946 7.244 1.80e+009 ga Phe8HB2-HN 2.946 7.807 2.58e+009 ga Phe8HZ-HB2 7.173 2.949 8.50e+008 ga Phe8HB2-HZ 2.947 7.166 3.90e+008 ga Arg9HA-Phe8HB2 3.968 2.948 6.05e+009 ga Phe8HB2-Arg9HA 2.947 4.001 1.62e+009 ga Phe8HB2-Asp10HN 2.947 8.159 3.80e+008 ga Phe8HB2-Phe11HE# 2.955 7.207 1.50e+008 ga Phe8HB2-Phe11HZ 2.956 7.185 2.70e+008 ga Phe8HD#-Leu4HB1 7.085 1.748 5.53e+007 ga Phe8HD#-Leu4HB2 7.081 1.617 3.27e+008 ga Phe8HD#-Leu13HD2# 7.081 0.812 8.49e+007 ga Phe8HE#-Leu4HB1 7.245 1.747 2.45e+008 ga Phe8HE#-Leu4HN 7.244 8.665 4.63e+007 ga Ser5HN-Phe8HE# 8.237 7.244 1.28e+008 ga Phe8HE#-Ser5HN 7.244 8.236 1.30e+008 ga Phe8HE#-Phe7HB1 7.244 2.945 1.61e+009 ga Phe7HN-Phe8HE# 7.720 7.244 5.01e+008 ga Phe8HE#-Phe7HN 7.245 7.721 5.02e+008 ga Phe8HN-HE# 7.807 7.244 7.05e+008 ga Phe8HE#-HN 7.244 7.807 7.92e+008 ga Asp10HN-Phe8HE# 8.157 7.243 8.13e+007 ga Phe8HE#-Asp10HN 7.245 8.160 8.42e+007 ga Phe8HN-Phe7HB1 7.807 2.945 2.19e+009 ga Asp10HN-Phe8HN 8.159 7.806 1.98e+008 ga Phe8HN-Asp10HN 7.806 8.156 2.73e+008 ga Phe8HN-Phe11HZ 7.813 7.189 4.96e+007 ga Phe8HN-Leu13HN 7.806 8.234 5.27e+007 ga Phe8HZ-Ser5HB1 7.169 3.918 3.85e+008 ga Phe8HZ-Ser5HB2 7.170 3.890 5.38e+007 ga Phe7HN-Phe8HZ 7.721 7.167 1.51e+008 ga Phe8HZ-Phe7HN 7.167 7.721 2.71e+008 ga Phe8HN-HZ 7.807 7.165 1.48e+008 ga Phe8HZ-HN 7.165 7.807 2.28e+008 ga Phe8HE#-Arg9HA 7.245 4.000 3.30e+008 ga Arg9HA-Phe8HE# 4.001 7.243 3.25e+008 ga Phe8HN-Arg9HA 7.805 3.999 3.18e+008 ga Arg9HA-Phe8HN 4.001 7.806 5.23e+008 ga Arg9HA-Phe8HZ 4.002 7.165 4.70e+006 ga Arg9HA-HN 4.001 7.721 6.53e+009 ga Asp10HN-Arg9HA 8.160 4.000 1.24e+009 ga Arg9HA-Asp10HN 4.000 8.159 1.48e+009 ga Arg9HA-Phe11HE# 4.151 7.365 Phe11HN-Arg9HA 7.897 4.000 2.49e+008 ga Arg9HA-Phe11HN 4.000 7.895 2.56e+008 ga Phe11HZ-Arg9HA 7.192 4.000 3.79e+007 ga Arg9HA-Phe11HZ 4.002 7.190 6.28e+007 ga Arg9HB1-Phe7HB1 1.823 2.946 1.20e+008 ga Arg9HB1-Phe7HE# 1.825 7.123 7.93e+007 ga Phe8HA-Arg9HB1 4.402 1.822 5.85e+008 ga Arg9HB1-Phe8HA 1.818 4.405 6.32e+008 ga Phe8HE#-Arg9HB1 7.245 1.825 2.24e+008 ga Arg9HB1-Phe8HE# 1.827 7.245 2.43e+008 ga Arg9HB1-Phe8HN 1.822 7.806 8.27e+008 ga Arg9HA-HB1 4.001 1.820 6.53e+009 ga Arg9HB1-HA 1.822 4.000 7.80e+009 ga Arg9HB1-HD# 1.824 3.144 7.06e+009 ga Arg9HB1-HN 1.824 7.720 1.18e+010 ga Asp10HA-Arg9HB1 4.457 1.819 4.50e+008 ga Arg9HB1-Asp10HA 1.821 4.455 3.23e+008 ga Arg9HB1-Phe11HE# 1.827 7.208 5.51e+007 ga Arg9HB1-Phe11HZ 1.828 7.191 4.87e+007 ga Arg9HA-HB2 4.001 1.681 1.03e+010 ga Arg9HB2-HA 1.682 4.000 7.48e+009 ga Arg9HD#-HB2 3.144 1.677 7.19e+009 ga Arg9HB2-HD# 1.677 3.144 6.38e+009 ga Arg9HB2-HE 1.679 7.374 1.89e+008 ga Arg9HD#-Phe8HE# 3.143 7.243 7.42e+007 ga Arg9HD#-HA 3.144 4.000 1.31e+009 ga Arg9HD#-HE 3.144 7.372 6.05e+008 ga Arg9HD#-HN 3.144 7.720 5.43e+008 ga Arg9HD#-Leu13HD1# 3.142 0.866 2.41e+008 ga Arg9HE-HB1 7.376 1.820 6.66e+007 ga Arg9HG#-Phe8HE# 1.569 7.244 2.40e+008 ga Arg9HG#-Phe8HN 1.564 7.807 1.28e+008 ga Arg9HA-HG# 4.001 1.563 3.15e+009 ga Arg9HG#-HA 1.567 4.000 3.01e+009 ga Arg9HG#-HE 1.566 7.375 2.92e+008 ga Arg9HG#-HN 1.564 7.720 7.03e+009 ga Arg9HN-Leu4HA 7.719 4.194 7.88e+008 ga Arg9HN-Leu4HN 7.713 8.664 1.72e+008 ga Arg9HN-Ser5HA 7.714 4.050 7.94e+008 ga Arg9HN-Ser5HB1 7.713 3.918 3.55e+009 ga Arg9HN-Ser5HB2 7.713 3.889 4.64e+007 ga Arg9HN-Ser5HN 7.711 8.236 1.13e+009 ga Asp10HA-Lys6HB2 4.455 1.683 1.93e+008 ga Asp10HA-Phe7HB2 4.457 2.873 1.53e+008 ga Asp10HA-Phe8HN 4.453 7.805 9.23e+007 ga Asp10HA-Arg9HN 4.455 7.721 2.36e+008 ga Asp10HN-HA 8.160 4.455 6.66e+008 ga Asp10HA-HN 4.456 8.159 1.32e+009 ga Asp10HA-Phe11HB1 4.457 3.039 1.57e+008 ga Phe11HN-Asp10HA 7.897 4.455 3.67e+008 ga Asp10HA-Phe11HN 4.456 7.896 9.32e+008 ga Asp10HA-Phe11HZ 4.456 7.187 3.35e+008 ga Asp10HA-Ile12HB 4.456 1.731 1.99e+008 ga Asp10HA-Leu13HD2# 4.456 0.809 9.72e+007 ga Asp10HA-Leu13HN 4.455 8.234 1.19e+009 ga Asp10HB1-Phe7HA 2.536 4.258 7.98e+008 ga Asp10HB1-Arg9HA 2.536 4.000 7.15e+009 ga Asp10HB1-Arg9HN 2.537 7.722 2.02e+008 ga Asp10HB1-HA 2.536 4.454 1.44e+009 ga Asp10HB1-HN 2.535 8.159 1.53e+009 ga Asp10HB1-Phe11HB1 2.535 3.043 1.62e+008 ga Asp10HB1-Phe11HE# 2.531 7.210 7.96e+007 ga Asp10HB1-Phe11HN 2.536 7.897 6.55e+008 ga Asp10HB1-Phe11HZ 2.537 7.191 1.96e+008 ga Asp10HB1-Leu13HD2# 2.531 0.809 2.62e+008 ga Asp10HB1-Gln14HE2# 2.536 7.578 5.71e+007 ga Asp10HB2-Phe7HA 2.482 4.261 5.97e+008 ga Asp10HB2-Arg9HA 2.480 3.999 1.31e+008 ga Asp10HB2-Arg9HN 2.480 7.721 2.21e+008 ga Asp10HB2-HA 2.484 4.453 1.09e+009 ga Asp10HB2-HN 2.481 8.159 1.49e+009 ga Asp10HB2-Phe11HB1 2.488 3.041 3.04e+008 ga Asp10HB2-Phe11HE# 2.484 7.209 7.98e+007 ga Asp10HB2-Phe11HN 2.481 7.897 7.38e+008 ga Asp10HB2-Phe11HZ 2.481 7.189 1.41e+008 ga Asp10HB2-Leu13HD1# 2.474 0.865 1.02e+008 ga Asp10HN-Phe7HB1 8.160 2.942 7.20e+008 ga Asp10HN-Phe11HE# 8.156 7.206 2.53e+009 ga Phe11HN-HA 7.897 4.287 1.12e+010 ga Phe11HA-HN 4.288 7.896 1.83e+009 ga Phe11HA-HZ 4.288 7.189 1.63e+009 ga Phe11HA-Ile12HG12 4.288 1.272 2.29e+008 ga Ile12HN-Phe11HA 8.113 4.286 1.76e+009 ga Phe11HA-Ile12HN 4.287 8.113 2.35e+009 ga Phe7HE#-Phe11HB1 7.124 3.042 1.17e+008 ga Phe11HB1-Phe7HE# 3.037 7.122 2.90e+008 ga Phe8HA-Phe11HB1 4.403 3.040 4.00e+008 ga Phe11HB1-Phe8HA 3.039 4.401 2.00e+008 ga Phe8HE#-Phe11HB1 7.245 3.039 1.92e+009 ga Phe11HB1-Phe8HE# 3.038 7.242 1.12e+009 ga Phe11HB1-Arg9HA 3.038 3.999 6.84e+007 ga Phe11HB1-Arg9HN 3.037 7.716 8.11e+007 ga Asp10HN-Phe11HB1 8.159 3.041 1.34e+008 ga Phe11HB1-Asp10HN 3.040 8.160 2.80e+008 ga Phe11HA-HB1 4.287 3.041 1.87e+009 ga Phe11HB1-HA 3.040 4.287 1.73e+009 ga Phe11HN-HB1 7.897 3.040 1.50e+009 ga Phe11HB1-HN 3.039 7.896 1.66e+009 ga Phe11HZ-HB1 7.190 3.041 1.33e+009 ga Phe11HB1-HZ 3.040 7.189 1.19e+009 ga Ile12HA-Phe11HB1 4.031 3.041 3.79e+008 ga Phe11HB1-Ile12HA 3.040 4.031 1.86e+008 ga Ile12HN-Phe11HB1 8.113 3.041 4.41e+008 ga Phe11HB1-Ile12HN 3.039 8.113 5.36e+008 ga Phe11HB1-Leu13HN 3.036 8.234 9.48e+007 ga Phe11HB1-Gln14HN 3.040 8.202 9.03e+007 ga Phe11HB2-Phe8HA 2.881 4.401 2.97e+008 ga Phe11HB2-Arg9HA 2.880 4.001 1.88e+008 ga Phe11HB2-Asp10HN 2.881 8.159 3.22e+008 ga Phe11HA-HB2 4.287 2.881 1.97e+009 ga Phe11HB2-HA 2.883 4.287 2.20e+009 ga Phe11HN-HB2 7.897 2.880 1.12e+009 ga Phe11HB2-HN 2.883 7.896 1.51e+009 ga Phe11HZ-HB2 7.190 2.880 1.50e+009 ga Phe11HB2-HZ 2.883 7.189 1.88e+009 ga Phe11HB2-Ile12HA 2.882 4.031 6.28e+007 ga Ile12HN-Phe11HB2 8.113 2.879 5.44e+008 ga Phe11HB2-Ile12HN 2.884 8.114 6.60e+008 ga Phe11HB2-Leu13HN 2.878 8.236 2.02e+008 ga Phe11HB2-Gln14HE2# 2.876 7.582 4.32e+007 ga Gln14HN-Phe11HB2 8.200 2.881 3.94e+009 ga Phe11HB2-Gln14HN 2.878 8.200 1.06e+008 ga Phe11HN-Phe8HE# 7.898 7.243 8.88e+007 ga Phe11HN-Arg9HB2 7.896 1.680 2.22e+009 ga Phe11HN-Arg9HN 7.896 7.718 3.37e+008 ga Phe11HN-Asp10HN 7.896 8.159 1.07e+009 ga Phe11HN-Ile12HN 7.897 8.114 6.64e+008 ga Asp10HN-Phe11HZ 8.158 7.188 1.74e+007 ga Phe11HZ-Asp10HN 7.190 8.159 2.16e+008 ga Phe11HN-HZ 7.897 7.189 6.89e+008 ga Phe11HZ-HN 7.190 7.897 5.65e+008 ga Ile12HN-Phe11HZ 8.113 7.189 2.20e+008 ga Phe11HZ-Ile12HN 7.190 8.113 4.70e+008 ga Leu13HN-Phe11HZ 8.234 7.190 1.39e+007 ga Phe11HZ-Leu13HN 7.181 8.234 2.13e+008 ga Gln14HN-Phe11HZ 8.201 7.187 3.08e+008 ga Phe11HZ-Gln14HN 7.188 8.202 6.47e+007 ga Phe11HZ-Arg15HG# 7.185 1.573 7.18e+007 ga Phe7HE#-Ile12HA 7.125 4.033 2.42e+008 ga Ile12HA-Phe7HE# 4.031 7.121 2.90e+008 ga Phe11HZ-Ile12HA 7.189 4.030 1.00e+009 ga Ile12HA-Phe11HZ 4.029 7.188 7.16e+007 ga Ile12HA-HG12 4.030 1.271 8.82e+008 ga Ile12HN-HA 8.114 4.030 1.31e+009 ga Ile12HA-HN 4.030 8.113 1.31e+009 ga Ile12HB-Phe11HE# 1.729 7.210 3.06e+009 ga Ile12HA-HB 4.033 1.731 2.12e+009 ga Ile12HB-HA 1.730 4.034 4.95e+009 ga Ile12HN-HB 8.113 1.731 1.69e+009 ga Ile12HB-HN 1.731 8.113 1.84e+009 ga Ile12HD#-Phe7HB1 0.715 2.945 5.93e+008 ga Phe7HE#-Ile12HD# 7.125 0.698 3.70e+008 ga Ile12HD#-Phe7HE# 0.700 7.124 4.08e+008 ga Ile12HD#-Phe8HA 0.714 4.403 2.15e+008 ga Phe8HB1-Ile12HD# 3.232 0.694 8.56e+008 ga Ile12HD#-Phe8HB1 0.717 3.234 3.43e+008 ga Phe8HD#-Ile12HD# 7.088 0.698 3.60e+008 ga Ile12HD#-Phe8HD# 0.718 7.082 1.48e+008 ga Phe8HE#-Ile12HD# 7.244 0.701 3.39e+008 ga Ile12HD#-Phe8HE# 0.712 7.244 4.76e+008 ga Ile12HD#-Phe8HN 0.720 7.806 8.29e+007 ga Ile12HD#-Phe8HZ 0.703 7.164 5.90e+008 ga Ile12HD#-Arg9HN 0.701 7.723 2.26e+008 ga Asp10HN-Ile12HD# 8.158 0.698 1.13e+008 ga Ile12HD#-Asp10HN 0.698 8.160 3.80e+008 ga Phe11HA-Ile12HD# 4.287 0.699 2.98e+008 ga Ile12HD#-Phe11HA 0.699 4.288 3.03e+008 ga Phe11HB1-Ile12HD# 3.038 0.697 5.64e+008 ga Ile12HD#-Phe11HB1 0.697 3.040 5.04e+008 ga Phe11HB2-Ile12HD# 2.878 0.699 3.17e+009 ga Ile12HD#-Phe11HB2 0.701 2.880 5.16e+008 ga Ile12HD#-Phe11HE# 0.702 7.209 4.97e+008 ga Ile12HD#-Phe11HN 0.700 7.896 3.15e+008 ga Phe11HZ-Ile12HD# 7.190 0.698 1.25e+009 ga Ile12HD#-Phe11HZ 0.701 7.189 2.91e+008 ga Ile12HA-HD# 4.030 0.697 2.69e+009 ga Ile12HD#-HA 0.698 4.030 4.69e+009 ga Ile12HB-HD# 1.731 0.699 3.42e+009 ga Ile12HD#-HB 0.700 1.731 7.47e+009 ga Ile12HD#-HG12 0.717 1.270 5.68e+009 ga Ile12HN-HD# 8.113 0.698 1.05e+009 ga Ile12HD#-HN 0.699 8.113 1.72e+009 ga Leu13HA-Ile12HD# 4.208 0.697 5.07e+008 ga Ile12HD#-Leu13HA 0.697 4.208 4.45e+008 ga Leu13HB2-Ile12HD# 1.601 0.697 6.97e+008 ga Ile12HD#-Leu13HB2 0.698 1.601 1.33e+009 ga Leu13HG-Ile12HD# 1.524 0.697 2.21e+008 ga Ile12HD#-Leu13HG 0.698 1.518 3.03e+008 ga Leu13HN-Ile12HD# 8.234 0.697 8.28e+008 ga Ile12HD#-Leu13HN 0.698 8.234 1.33e+009 ga Gln14HE2#-Ile12HD# 7.584 0.698 4.54e+007 ga Ile12HD#-Gln14HE2# 0.699 7.582 1.03e+008 ga Gln14HN-Ile12HD# 8.203 0.698 4.18e+008 ga Ile12HD#-Gln14HN 0.699 8.202 6.41e+008 ga Ile12HD#-Lys16HA 0.700 4.245 1.39e+009 ga Ile12HG12-Phe7HE# 1.273 7.121 1.08e+008 ga Ile12HG12-Phe8HB2 1.268 2.955 4.66e+008 ga Ile12HG12-Phe8HE# 1.268 7.244 4.86e+009 ga Ile12HG12-Phe11HB1 1.274 3.040 1.57e+008 ga Ile12HG12-Phe11HE# 1.271 7.207 9.41e+007 ga Ile12HG12-Phe11HN 1.271 7.897 9.02e+007 ga Ile12HG12-Phe11HZ 1.271 7.189 1.33e+008 ga Ile12HN-HG12 8.113 1.272 8.41e+008 ga Ile12HG12-HN 1.272 8.113 7.34e+008 ga Leu13HN-Ile12HG12 8.234 1.273 4.24e+008 ga Ile12HG12-Leu13HN 1.272 8.233 1.92e+008 ga Ile12HG12-Gln14HN 1.268 8.203 1.63e+009 ga Ile12HG2#-Asp10HN 0.909 8.160 1.24e+009 ga Ile12HG2#-Phe11HA 0.909 4.288 1.45e+008 ga Ile12HG2#-Phe11HB1 0.914 3.042 2.07e+008 ga Ile12HG2#-Phe11HE# 0.915 7.210 2.45e+007 ga Ile12HG2#-Phe11HN 0.909 7.897 1.75e+008 ga Ile12HG2#-Phe11HZ 0.913 7.188 4.47e+008 ga Ile12HA-HG2# 4.030 0.908 1.46e+009 ga Ile12HG2#-HA 0.908 4.030 1.68e+009 ga Ile12HG12-HG2# 1.271 0.907 6.03e+009 ga Ile12HG2#-HG12 0.907 1.271 6.69e+009 ga Ile12HN-HG2# 8.114 0.906 7.94e+008 ga Ile12HG2#-HN 0.908 8.112 6.54e+008 ga Ile12HN-Phe7HE# 8.118 7.123 3.11e+007 ga Ile12HN-Phe8HE# 8.117 7.242 6.09e+007 ga Ile12HN-Arg9HA 8.113 3.998 1.28e+008 ga Ile12HN-Leu13HA 8.114 4.206 2.57e+008 ga Ile12HN-Leu13HN 8.113 8.232 1.08e+009 ga Ile12HN-Lys17HA 8.072 4.059 1.94e+008 ga Leu13HN-HA 8.235 4.201 2.76e+009 ga Leu13HA-HN 4.202 8.235 2.98e+009 ga Leu13HB1-Asp10HA 1.726 4.453 2.31e+008 ga Leu13HB1-Phe11HB1 1.726 3.040 2.75e+008 ga Leu13HB1-Phe11HZ 1.727 7.189 8.32e+008 ga Leu13HA-HB1 4.203 1.726 5.52e+009 ga Leu13HB1-HA 1.724 4.202 1.06e+010 ga Leu13HN-HB1 8.234 1.728 4.15e+009 ga Leu13HB1-HN 1.727 8.234 4.71e+009 ga Leu13HB1-Gln14HE2# 1.728 7.583 1.56e+008 ga Gln14HN-Leu13HB1 8.202 1.727 1.07e+009 ga Leu13HB1-Gln14HN 1.726 8.201 1.40e+009 ga Leu13HB2-Phe7HE# 1.604 7.121 3.27e+008 ga Leu13HB2-Phe8HD# 1.604 7.080 4.82e+007 ga Leu13HB2-Phe11HE# 1.598 7.208 1.97e+009 ga Ile12HN-Leu13HB2 8.111 1.606 3.62e+008 ga Leu13HB2-Ile12HN 1.603 8.114 3.97e+008 ga Leu13HN-HB2 8.234 1.607 3.04e+009 ga Leu13HB2-HN 1.606 8.234 3.26e+009 ga Leu13HB2-Gln14HE2# 1.599 7.584 8.13e+007 ga Leu13HD1#-Arg9HA 0.868 4.001 3.50e+008 ga Asp10HA-Leu13HD1# 4.455 0.867 2.12e+008 ga Leu13HD1#-Asp10HA 0.871 4.455 6.93e+007 ga Leu13HD1#-Phe11HB1 0.865 3.039 1.53e+008 ga Leu13HD1#-Phe11HE# 0.865 7.210 2.45e+007 ga Leu13HD1#-Phe11HN 0.867 7.897 6.50e+007 ga Leu13HD1#-Phe11HZ 0.863 7.186 2.86e+008 ga Leu13HD1#-Ile12HA 0.873 4.029 1.14e+008 ga Ile12HN-Leu13HD1# 8.112 0.871 1.25e+007 ga Leu13HD1#-Ile12HN 0.871 8.112 1.94e+008 ga Leu13HB1-HD1# 1.723 0.865 2.67e+009 ga Leu13HD1#-HB1 0.862 1.725 9.10e+009 ga Leu13HB2-HD1# 1.603 0.866 3.33e+009 ga Leu13HD1#-HB2 0.866 1.609 7.46e+009 ga Leu13HG-HD1# 1.521 0.867 2.57e+009 ga Leu13HD1#-HG 0.868 1.519 3.28e+009 ga Leu13HN-HD1# 8.234 0.866 8.13e+008 ga Leu13HD1#-HN 0.864 8.234 1.17e+009 ga Gln14HE2#-Leu13HD1# 7.579 0.870 3.35e+007 ga Leu13HD1#-Gln14HE2# 0.867 7.583 3.59e+007 ga Gln14HN-Leu13HD1# 8.201 0.867 2.85e+008 ga Leu13HD1#-Gln14HN 0.868 8.200 5.00e+008 ga Arg15HN-Leu13HD1# 8.162 0.869 4.89e+008 ga Leu13HD1#-Arg15HN 0.868 8.160 1.90e+008 ga Leu13HD2#-Phe7HB1 0.808 2.946 1.37e+008 ga Leu13HD2#-Phe7HB2 0.809 2.875 1.27e+008 ga Phe7HE#-Leu13HD2# 7.123 0.810 8.42e+007 ga Leu13HD2#-Phe7HE# 0.811 7.123 8.91e+007 ga Phe8HE#-Leu13HD2# 7.244 0.812 3.72e+007 ga Leu13HD2#-Phe8HE# 0.810 7.243 9.98e+007 ga Leu13HD2#-Phe8HZ 0.810 7.164 1.92e+007 ga Leu13HD2#-Arg9HA 0.809 4.002 2.57e+007 ga Leu13HD2#-Arg9HB1 0.813 1.825 1.37e+007 ga Leu13HD2#-Phe11HB1 0.810 3.037 1.67e+008 ga Leu13HD2#-Phe11HE# 0.809 7.207 1.31e+006 ga Leu13HD2#-Phe11HN 0.811 7.896 5.62e+007 ga Phe11HZ-Leu13HD2# 7.197 0.812 9.04e+007 ga Leu13HD2#-Phe11HZ 0.810 7.190 2.64e+008 ga Ile12HA-Leu13HD2# 4.029 0.808 3.56e+008 ga Leu13HD2#-Ile12HA 0.810 4.028 3.16e+008 ga Ile12HN-Leu13HD2# 8.113 0.811 1.15e+008 ga Leu13HD2#-Ile12HN 0.812 8.114 1.79e+008 ga Leu13HA-HD2# 4.207 0.810 3.15e+009 ga Leu13HD2#-HA 0.811 4.207 3.99e+009 ga Leu13HB1-HD2# 1.727 0.810 1.51e+009 ga Leu13HD2#-HB1 0.811 1.727 1.95e+009 ga Leu13HB2-HD2# 1.601 0.808 3.23e+009 ga Leu13HD2#-HB2 0.810 1.604 4.25e+009 ga Leu13HG-HD2# 1.521 0.809 2.09e+009 ga Leu13HD2#-HG 0.810 1.519 2.76e+009 ga Leu13HN-HD2# 8.234 0.810 5.44e+008 ga Leu13HD2#-HN 0.810 8.233 8.47e+008 ga Leu13HD2#-Gln14HE2# 0.810 7.582 3.29e+007 ga Gln14HN-Leu13HD2# 8.201 0.810 4.38e+008 ga Leu13HD2#-Gln14HN 0.810 8.200 6.39e+008 ga Arg15HN-Leu13HD2# 8.162 0.810 1.20e+008 ga Leu13HD2#-Arg15HN 0.810 8.162 1.83e+008 ga Lys16HA-Leu13HD2# 4.246 0.802 4.74e+008 ga Leu13HD2#-Lys16HA 0.803 4.244 7.15e+008 ga Leu13HG-Phe7HE# 1.526 7.123 1.47e+008 ga Leu13HG-Phe8HE# 1.527 7.244 1.98e+009 ga Leu13HG-Asp10HA 1.524 4.453 7.49e+007 ga Leu13HG-Asp10HN 1.523 8.158 2.74e+008 ga Leu13HG-Ile12HA 1.524 4.032 5.28e+008 ga Leu13HG-Ile12HN 1.523 8.111 1.91e+008 ga Leu13HA-HG 4.208 1.519 2.39e+009 ga Leu13HG-HA 1.521 4.207 3.17e+009 ga Leu13HN-HG 8.234 1.519 1.24e+009 ga Leu13HG-HN 1.521 8.233 1.43e+009 ga Leu13HG-Gln14HE2# 1.526 7.582 4.83e+007 ga Gln14HN-Leu13HG 8.202 1.519 8.74e+008 ga Leu13HG-Gln14HN 1.521 8.201 1.02e+009 ga Leu13HN-Phe8HZ 8.234 7.163 5.91e+007 ga Leu13HN-Arg9HN 8.236 7.711 1.12e+009 ga Leu13HN-Phe11HA 8.235 4.283 1.60e+008 ga Leu13HN-Phe11HE# 8.232 7.209 5.24e+007 ga Leu13HN-Ile12HA 8.234 4.031 2.30e+009 ga Gln14HA-Ile12HN 4.212 8.116 3.90e+008 ga Gln14HN-HA 8.200 4.214 4.05e+009 ga Gln14HA-HN 4.214 8.200 4.39e+009 ga Gln14HB1-Phe11HB1 2.062 3.041 1.02e+008 ga Gln14HB1-Phe11HZ 2.063 7.190 3.71e+007 ga Gln14HB1-HE2# 2.060 7.582 1.01e+008 ga Gln14HN-HB1 8.200 2.063 9.49e+008 ga Gln14HB1-HN 2.060 8.200 1.20e+009 ga Arg15HA-Gln14HB1 4.224 2.062 1.95e+009 ga Gln14HB1-Arg15HA 2.060 4.223 2.79e+009 ga Arg15HN-Gln14HB1 8.161 2.063 3.83e+008 ga Gln14HB1-Arg15HN 2.060 8.160 6.15e+008 ga Gln14HB2-Phe11HB1 1.932 3.040 1.70e+008 ga Gln14HB2-Phe11HZ 1.938 7.189 5.23e+007 ga Gln14HB1-HB2 2.060 1.932 8.07e+009 ga Gln14HB2-HB1 1.934 2.062 6.59e+009 ga Gln14HE2#-HB2 7.583 1.934 1.23e+008 ga Gln14HB2-HE2# 1.934 7.581 9.08e+007 ga Gln14HG#-HB2 2.282 1.930 2.78e+009 ga Gln14HB2-HG# 1.935 2.293 9.05e+008 ga Gln14HN-HB2 8.200 1.932 1.39e+009 ga Gln14HB2-HN 1.934 8.200 1.67e+009 ga Arg15HA-Gln14HB2 4.224 1.933 1.74e+009 ga Gln14HB2-Arg15HA 1.935 4.222 2.53e+009 ga Arg15HN-Gln14HB2 8.161 1.932 4.35e+008 ga Gln14HB2-Arg15HN 1.934 8.160 5.72e+008 ga Gln14HE2#-HN 7.583 8.200 5.97e+007 ga Gln14HE2#-Arg15HN 7.583 8.160 2.88e+007 ga Gln14HG#-Phe11HB1 2.286 3.041 1.19e+008 ga Gln14HG#-Phe11HZ 2.291 7.187 1.40e+008 ga Gln14HG#-Ile12HD# 2.286 0.696 1.18e+008 ga Gln14HG#-Leu13HD1# 2.282 0.867 7.47e+007 ga Gln14HG#-Leu13HD2# 2.288 0.810 7.02e+007 ga Gln14HG#-HB1 2.281 2.059 2.02e+009 ga Gln14HE2#-HG# 7.582 2.280 6.68e+008 ga Gln14HG#-HE2# 2.281 7.582 1.16e+009 ga Gln14HN-HG# 8.200 2.288 5.56e+008 ga Gln14HG#-HN 2.282 8.200 1.37e+009 ga Arg15HA-Gln14HG# 4.224 2.287 8.37e+008 ga Gln14HG#-Arg15HA 2.281 4.223 2.12e+009 ga Arg15HN-Gln14HG# 8.161 2.280 1.60e+008 ga Gln14HG#-Arg15HN 2.280 8.161 4.60e+008 ga Gln14HN-Phe8HE# 8.202 7.245 4.36e+007 ga Gln14HN-Phe11HA 8.201 4.286 6.40e+009 ga Gln14HE2#-Arg15HA 7.582 4.223 1.91e+008 ga Arg15HA-Gln14HE2# 4.225 7.581 1.54e+008 ga Arg15HN-HA 8.161 4.225 3.34e+009 ga Arg15HA-HN 4.226 8.160 4.14e+009 ga Arg15HB1-HE 1.802 7.427 8.39e+007 ga Arg15HN-HB1 8.160 1.812 2.43e+009 ga Arg15HB1-HN 1.809 8.160 3.04e+009 ga Arg15HB2-HE 1.708 7.427 1.04e+008 ga Arg15HN-HB2 8.161 1.700 2.00e+009 ga Arg15HB2-HN 1.701 8.160 2.35e+009 ga Arg15HB2-Lys17HE# 1.709 2.947 1.12e+010 ga Arg15HD#-Ile12HA 3.120 4.031 8.11e+007 ga Arg15HD#-Ile12HD# 3.121 0.699 4.97e+008 ga Arg15HD#-Leu13HD1# 3.121 0.866 8.44e+007 ga Arg15HD#-Leu13HD2# 3.123 0.811 1.22e+008 ga Arg15HD#-Gln14HN 3.128 8.202 6.98e+007 ga Arg15HD#-HE 3.122 7.424 5.13e+008 ga Arg15HD#-HN 3.123 8.161 5.54e+008 ga Arg15HD#-Lys16HA 3.121 4.247 8.97e+008 ga Arg15HE-Lys17HD# 7.424 1.573 1.66e+009 ga Arg15HD#-HG# 3.124 1.571 9.87e+009 ga Arg15HG#-HD# 1.573 3.124 9.70e+009 ga Arg15HG#-HE 1.572 7.426 2.86e+008 ga Arg15HN-HG# 8.161 1.571 1.56e+009 ga Arg15HG#-HN 1.573 8.160 1.87e+009 ga Arg15HN-Phe11HB2 8.160 2.877 1.88e+008 ga Arg15HN-Leu13HG 8.161 1.520 3.58e+008 ga Arg15HN-Lys16HN 8.160 8.288 3.82e+008 ga Arg15HN-Lys17HN 8.160 7.895 1.17e+009 ga Lys16HA-Leu13HD1# 4.244 0.861 1.25e+009 ga Lys16HA-Arg15HG# 4.247 1.572 2.98e+009 ga Lys16HA-HB1 4.239 1.798 3.77e+009 ga Lys16HA-HB2 4.244 1.694 4.14e+009 ga Lys16HN-HA 8.289 4.245 3.10e+009 ga Lys16HA-HN 4.245 8.289 3.96e+009 ga Lys16HA-Lys17HN 4.234 7.895 4.00e+009 ga Lys16HN-HB1 8.290 1.796 1.02e+009 ga Lys16HB1-HN 1.794 8.290 1.41e+009 ga Lys17HN-Lys16HB1 7.895 1.793 3.06e+008 ga Lys16HB1-Lys17HN 1.791 7.895 7.72e+008 ga Lys16HN-HB2 8.289 1.686 1.52e+009 ga Lys16HB2-HN 1.684 8.289 1.96e+009 ga Lys16HB2-Lys17HN 1.683 7.895 4.98e+008 ga Lys16HD#-Phe11HB1 1.580 3.042 2.04e+007 ga Lys16HD#-HN 1.575 8.289 7.95e+008 ga Lys16HG#-HN 1.383 8.290 6.61e+008 ga Lys16HN-Leu13HA 8.283 4.198 6.54e+008 ga Lys16HN-Leu13HG 8.284 1.520 1.16e+008 ga Lys16HN-Arg15HG# 8.290 1.572 5.33e+008 ga Lys17HN-HA 7.895 4.052 1.15e+009 ga Lys17HA-HN 4.053 7.895 1.03e+009 ga Lys17HN-HB1 7.896 1.729 2.21e+008 ga Lys17HB1-HN 1.728 7.895 7.58e+008 ga Lys17HA-HB2 4.052 1.632 5.40e+008 ga Lys17HB2-HA 1.630 4.051 1.80e+009 ga Lys17HN-HB2 7.896 1.629 5.21e+008 ga Lys17HB2-HN 1.629 7.895 1.22e+009 ga Lys17HN-HD# 7.894 1.573 7.21e+006 ga Lys17HD#-HN 1.575 7.893 4.41e+008 ga Lys17HE#-HN 2.947 7.896 2.27e+008 ga Lys17HG#-HA 1.325 4.052 4.53e+008 ga Lys17HG#-HN 1.327 7.895 7.30e+008 ga Lys17HN-Ile12HD# 7.893 0.696 5.79e+008 ga Lys16HN-Lys17HN 8.290 7.894 3.00e+008 ga Lys17HN-Lys16HN 7.895 8.290 3.75e+008 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 . . 30431 1 2 . . H 1 H . . 10.0 ppm . . . 5.0 . . 30431 1 stop_ save_