data_30595 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30595 _Entry.Title ; CSP1-cyc(Dab6E10) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-21 _Entry.Accession_date 2019-03-21 _Entry.Last_release_date 2020-01-03 _Entry.Original_release_date 2020-01-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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' 30595 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. . . . 30595 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30595 'quorum sensing modulator' . 30595 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30595 spectral_peak_list 1 30595 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 30595 '15N chemical shifts' 7 30595 '1H chemical shifts' 109 30595 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 . . 2020-08-06 2019-03-21 update BMRB 'update entry citation' 30595 1 . . 2020-01-06 2019-03-21 original author 'original release' 30595 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OC4 . 30595 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30595 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31915298 _Citation.DOI 10.1073/pnas.1915812117 _Citation.Full_citation . _Citation.Title ; Designing cyclic competence-stimulating peptide (CSP) analogs with pan-group quorum-sensing inhibition activity in Streptococcus pneumoniae ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. USA' _Citation.Journal_name_full . _Citation.Journal_volume 117 _Citation.Journal_issue 3 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 1689 _Citation.Page_last 1699 _Citation.Year 2020 _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. . . . 30595 1 2 J. Lin J. . . . 30595 1 3 A. Harrington A. . . . 30595 1 4 G. Cornilescu G. . . . 30595 1 5 G. Lau G. . . . 30595 1 6 Y. Tal-Gan Y. . . . 30595 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30595 _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 . . . . . . 30595 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30595 _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 ; EMRLSXFFRQFILQRKK ; _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 . _Entity.Mutation 'K6(DAB), D10E' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2232.715 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; DAB and GLU were chemically added to the 6th and 10th positions chemically and then cyclized. However, during structure calculation, GLU10 was labeled as GLN10 to construct the macrocycle for convenience. GLN10 was kept in the final coordinate file and chemical shift file for consistency. The actual sequence is still: EMRLS(DAB)FFR(GLU)FILQRKK ; _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 common 30595 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 . 30595 1 2 . MET . 30595 1 3 . ARG . 30595 1 4 . LEU . 30595 1 5 . SER . 30595 1 6 . DAB . 30595 1 7 . PHE . 30595 1 8 . PHE . 30595 1 9 . ARG . 30595 1 10 . GLN . 30595 1 11 . PHE . 30595 1 12 . ILE . 30595 1 13 . LEU . 30595 1 14 . GLN . 30595 1 15 . ARG . 30595 1 16 . LYS . 30595 1 17 . LYS . 30595 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 30595 1 . MET 2 2 30595 1 . ARG 3 3 30595 1 . LEU 4 4 30595 1 . SER 5 5 30595 1 . DAB 6 6 30595 1 . PHE 7 7 30595 1 . PHE 8 8 30595 1 . ARG 9 9 30595 1 . GLN 10 10 30595 1 . PHE 11 11 30595 1 . ILE 12 12 30595 1 . LEU 13 13 30595 1 . GLN 14 14 30595 1 . ARG 15 15 30595 1 . LYS 16 16 30595 1 . LYS 17 17 30595 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 30595 _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 . . . . . . . . . . . . . 30595 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 30595 _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' . . . . . . . . . . . . . . . . 30595 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAB _Chem_comp.Entry_ID 30595 _Chem_comp.ID DAB _Chem_comp.Provenance PDB _Chem_comp.Name '2,4-DIAMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code DAB _Chem_comp.PDB_code DAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAB _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/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 ALA _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 no _Chem_comp.Formula 'C4 H10 N2 O2' _Chem_comp.Formula_weight 118.134 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1B4H _Chem_comp.Processing_site RCSB _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 C(CN)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30595 DAB C(CN)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30595 DAB InChI=1S/C4H10N2O2/c5-2-1-3(6)4(7)8/h3H,1-2,5-6H2,(H,7,8)/t3-/m0/s1 InChI InChI 1.03 30595 DAB NCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30595 DAB NCC[CH](N)C(O)=O SMILES CACTVS 3.341 30595 DAB O=C(O)C(N)CCN SMILES ACDLabs 10.04 30595 DAB OGNSCSPNOLGXSM-VKHMYHEASA-N InChIKey InChI 1.03 30595 DAB 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 '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30595 DAB '(2S)-2,4-diaminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30595 DAB 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 . . . . 5.023 . 19.617 . 15.440 . -1.730 0.370 -0.144 1 . 30595 DAB CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.913 . 20.238 . 16.167 . -0.275 0.523 -0.275 2 . 30595 DAB C C C C . C . . N 0 . . . 1 no no . . . . 2.618 . 20.237 . 15.378 . 0.171 -0.036 -1.601 3 . 30595 DAB O O O O . O . . N 0 . . . 1 no no . . . . 2.614 . 20.486 . 14.180 . -0.437 -0.949 -2.107 4 . 30595 DAB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 4.246 . 21.725 . 16.419 . 0.421 -0.231 0.857 5 . 30595 DAB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 5.328 . 21.739 . 17.514 . -0.032 0.337 2.203 6 . 30595 DAB ND ND ND ND . N . . N 0 . . . 1 no no . . . . 4.895 . 21.609 . 18.856 . 0.636 -0.388 3.292 7 . 30595 DAB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 1.527 . 19.883 . 16.072 . 1.245 0.479 -2.220 8 . 30595 DAB H H H 1HN . H . . N 0 . . . 1 no no . . . . 5.894 . 19.617 . 15.970 . -1.969 0.660 0.791 9 . 30595 DAB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 5.151 . 20.054 . 14.527 . -1.923 -0.618 -0.200 10 . 30595 DAB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.782 . 19.647 . 17.103 . -0.015 1.581 -0.221 11 . 30595 DAB HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 4.540 . 22.277 . 15.496 . 1.500 -0.117 0.760 12 . 30595 DAB HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 3.353 . 22.344 . 16.668 . 0.161 -1.288 0.803 13 . 30595 DAB HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 6.088 . 20.954 . 17.292 . -1.112 0.223 2.301 14 . 30595 DAB HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 5.945 . 22.661 . 17.412 . 0.227 1.394 2.257 15 . 30595 DAB HD1 HD1 HD1 1HD . H . . N 0 . . . 1 no no . . . . 5.611 . 21.618 . 19.581 . 0.309 0.018 4.155 16 . 30595 DAB HD2 HD2 HD2 2HD . H . . N 0 . . . 1 no no . . . . 4.329 . 20.765 . 18.949 . 0.288 -1.334 3.266 17 . 30595 DAB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.715 . 19.882 . 15.577 . 1.531 0.120 -3.071 18 . 30595 DAB 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 . 30595 DAB 2 . SING N H no N 2 . 30595 DAB 3 . SING N H2 no N 3 . 30595 DAB 4 . SING CA C no N 4 . 30595 DAB 5 . SING CA CB no N 5 . 30595 DAB 6 . SING CA HA no N 6 . 30595 DAB 7 . DOUB C O no N 7 . 30595 DAB 8 . SING C OXT no N 8 . 30595 DAB 9 . SING CB CG no N 9 . 30595 DAB 10 . SING CB HB2 no N 10 . 30595 DAB 11 . SING CB HB3 no N 11 . 30595 DAB 12 . SING CG ND no N 12 . 30595 DAB 13 . SING CG HG2 no N 13 . 30595 DAB 14 . SING CG HG3 no N 14 . 30595 DAB 15 . SING ND HD1 no N 15 . 30595 DAB 16 . SING ND HD2 no N 16 . 30595 DAB 17 . SING OXT HXT no N 17 . 30595 DAB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30595 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.9 mM CSP1-cyc(Dab6E10), 250 mM deuterium DPC, 137 mM sodium chloride, 2.7 mM potassium chloride, 10 mM Na2HPO4, 1.8 mM KH2PO4, 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 CSP1-cyc(Dab6E10) 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 30595 1 2 DPC deuterium . . . . . . 250 . . mM . . . . 30595 1 3 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 30595 1 4 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30595 1 5 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30595 1 6 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 30595 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 30595 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 30595 1 pH 7.4 . pH 30595 1 pressure 1 . atm 30595 1 temperature 298 . K 30595 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30595 _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' . . 30595 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30595 1 . 'structure calculation' 30595 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30595 _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 . . 30595 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30595 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 30595 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 30595 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 30595 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 30595 _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 . . . . . . . . . . . . . . . . 30595 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30595 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30595 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30595 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30595 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 30595 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 na indirect 0.25144953 . . . . . 30595 1 H 1 water protons . . . . ppm 4.771 na direct 1.0 . . . . . 30595 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 na indirect 0.10132912 . . . . . 30595 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 30595 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 30595 1 2 '2D 1H-1H TOCSY' . . . 30595 1 3 '2D 1H-1H NOESY' . . . 30595 1 4 '2D 1H-15N HSQC' . . . 30595 1 5 '2D 1H-13C HSQC' . . . 30595 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4.548 0.00 . . . . . . A 2 MET HA . 30595 1 2 . 1 . 1 2 2 MET HB2 H 1 2.094 0.00 . . . . . . A 2 MET HB2 . 30595 1 3 . 1 . 1 2 2 MET HG2 H 1 2.616 0.00 . . . . . . A 2 MET HG2 . 30595 1 4 . 1 . 1 2 2 MET HG3 H 1 2.583 0.00 . . . . . . A 2 MET HG3 . 30595 1 5 . 1 . 1 2 2 MET CA C 13 53.217 0.00 . . . . . . A 2 MET CA . 30595 1 6 . 1 . 1 3 3 ARG H H 1 8.777 0.00 . . . . . . A 3 ARG H . 30595 1 7 . 1 . 1 3 3 ARG HA H 1 4.440 0.00 . . . . . . A 3 ARG HA . 30595 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.914 0.00 . . . . . . A 3 ARG HB2 . 30595 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.844 0.00 . . . . . . A 3 ARG HB3 . 30595 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.705 0.00 . . . . . . A 3 ARG HG2 . 30595 1 11 . 1 . 1 3 3 ARG HG3 H 1 1.643 0.00 . . . . . . A 3 ARG HG3 . 30595 1 12 . 1 . 1 3 3 ARG HD2 H 1 3.241 0.00 . . . . . . A 3 ARG HD2 . 30595 1 13 . 1 . 1 3 3 ARG HD3 H 1 3.214 0.00 . . . . . . A 3 ARG HD3 . 30595 1 14 . 1 . 1 3 3 ARG HE H 1 7.472 0.00 . . . . . . A 3 ARG HE . 30595 1 15 . 1 . 1 3 3 ARG CA C 13 53.865 0.00 . . . . . . A 3 ARG CA . 30595 1 16 . 1 . 1 3 3 ARG CB C 13 30.402 0.00 . . . . . . A 3 ARG CB . 30595 1 17 . 1 . 1 3 3 ARG N N 15 124.078 0.00 . . . . . . A 3 ARG N . 30595 1 18 . 1 . 1 4 4 LEU H H 1 8.823 0.00 . . . . . . A 4 LEU H . 30595 1 19 . 1 . 1 4 4 LEU HA H 1 4.240 0.00 . . . . . . A 4 LEU HA . 30595 1 20 . 1 . 1 4 4 LEU HB2 H 1 1.804 0.00 . . . . . . A 4 LEU HB2 . 30595 1 21 . 1 . 1 4 4 LEU HB3 H 1 1.765 0.00 . . . . . . A 4 LEU HB3 . 30595 1 22 . 1 . 1 4 4 LEU HG H 1 1.704 0.00 . . . . . . A 4 LEU HG . 30595 1 23 . 1 . 1 4 4 LEU HD11 H 1 0.971 0.00 . . . . . . A 4 LEU HD11 . 30595 1 24 . 1 . 1 4 4 LEU HD12 H 1 0.971 0.00 . . . . . . A 4 LEU HD12 . 30595 1 25 . 1 . 1 4 4 LEU HD13 H 1 0.971 0.00 . . . . . . A 4 LEU HD13 . 30595 1 26 . 1 . 1 4 4 LEU HD21 H 1 0.893 0.00 . . . . . . A 4 LEU HD21 . 30595 1 27 . 1 . 1 4 4 LEU HD22 H 1 0.893 0.00 . . . . . . A 4 LEU HD22 . 30595 1 28 . 1 . 1 4 4 LEU HD23 H 1 0.893 0.00 . . . . . . A 4 LEU HD23 . 30595 1 29 . 1 . 1 4 4 LEU CA C 13 59.169 0.00 . . . . . . A 4 LEU CA . 30595 1 30 . 1 . 1 4 4 LEU CB C 13 39.636 0.00 . . . . . . A 4 LEU CB . 30595 1 31 . 1 . 1 4 4 LEU N N 15 122.784 0.00 . . . . . . A 4 LEU N . 30595 1 32 . 1 . 1 5 5 SER H H 1 8.482 0.00 . . . . . . A 5 SER H . 30595 1 33 . 1 . 1 5 5 SER HA H 1 4.233 0.00 . . . . . . A 5 SER HA . 30595 1 34 . 1 . 1 5 5 SER HB2 H 1 4.018 0.00 . . . . . . A 5 SER HB2 . 30595 1 35 . 1 . 1 5 5 SER HB3 H 1 3.973 0.00 . . . . . . A 5 SER HB3 . 30595 1 36 . 1 . 1 5 5 SER CA C 13 54.359 0.00 . . . . . . A 5 SER CA . 30595 1 37 . 1 . 1 5 5 SER CB C 13 60.345 0.00 . . . . . . A 5 SER CB . 30595 1 38 . 1 . 1 5 5 SER N N 15 113.729 0.00 . . . . . . A 5 SER N . 30595 1 39 . 1 . 1 6 6 DAB H H 1 7.950 0.00 . . . . . . A 6 DAB H . 30595 1 40 . 1 . 1 6 6 DAB N N 15 121.756 0.00 . . . . . . A 6 DAB N . 30595 1 41 . 1 . 1 6 6 DAB HA H 1 4.349 0.00 . . . . . . A 6 DAB HA . 30595 1 42 . 1 . 1 6 6 DAB HB2 H 1 2.125 0.00 . . . . . . A 6 DAB HB2 . 30595 1 43 . 1 . 1 6 6 DAB HB3 H 1 2.080 0.00 . . . . . . A 6 DAB HB3 . 30595 1 44 . 1 . 1 6 6 DAB HG2 H 1 3.534 0.00 . . . . . . A 6 DAB HG2 . 30595 1 45 . 1 . 1 6 6 DAB HG3 H 1 3.285 0.00 . . . . . . A 6 DAB HG3 . 30595 1 46 . 1 . 1 7 7 PHE H H 1 8.355 0.00 . . . . . . A 7 PHE H . 30595 1 47 . 1 . 1 7 7 PHE HA H 1 4.272 0.00 . . . . . . A 7 PHE HA . 30595 1 48 . 1 . 1 7 7 PHE HB2 H 1 3.206 0.00 . . . . . . A 7 PHE HB2 . 30595 1 49 . 1 . 1 7 7 PHE HB3 H 1 3.002 0.00 . . . . . . A 7 PHE HB3 . 30595 1 50 . 1 . 1 7 7 PHE HD2 H 1 6.950 0.00 . . . . . . A 7 PHE HD2 . 30595 1 51 . 1 . 1 7 7 PHE HZ H 1 7.056 0.00 . . . . . . A 7 PHE HZ . 30595 1 52 . 1 . 1 7 7 PHE CA C 13 58.540 0.00 . . . . . . A 7 PHE CA . 30595 1 53 . 1 . 1 7 7 PHE CB C 13 40.807 0.00 . . . . . . A 7 PHE CB . 30595 1 54 . 1 . 1 7 7 PHE N N 15 120.745 0.00 . . . . . . A 7 PHE N . 30595 1 55 . 1 . 1 8 8 PHE H H 1 7.956 0.00 . . . . . . A 8 PHE H . 30595 1 56 . 1 . 1 8 8 PHE HA H 1 4.244 0.01 . . . . . . A 8 PHE HA . 30595 1 57 . 1 . 1 8 8 PHE HB2 H 1 3.099 0.00 . . . . . . A 8 PHE HB2 . 30595 1 58 . 1 . 1 8 8 PHE HE2 H 1 7.277 0.00 . . . . . . A 8 PHE HE2 . 30595 1 59 . 1 . 1 8 8 PHE CB C 13 40.602 0.00 . . . . . . A 8 PHE CB . 30595 1 60 . 1 . 1 9 9 ARG H H 1 8.312 0.00 . . . . . . A 9 ARG H . 30595 1 61 . 1 . 1 9 9 ARG HA H 1 3.919 0.00 . . . . . . A 9 ARG HA . 30595 1 62 . 1 . 1 9 9 ARG HB2 H 1 1.935 0.00 . . . . . . A 9 ARG HB2 . 30595 1 63 . 1 . 1 9 9 ARG HB3 H 1 1.738 0.00 . . . . . . A 9 ARG HB3 . 30595 1 64 . 1 . 1 9 9 ARG HG2 H 1 1.606 0.00 . . . . . . A 9 ARG HG2 . 30595 1 65 . 1 . 1 9 9 ARG HD2 H 1 3.254 0.00 . . . . . . A 9 ARG HD2 . 30595 1 66 . 1 . 1 9 9 ARG HD3 H 1 3.216 0.00 . . . . . . A 9 ARG HD3 . 30595 1 67 . 1 . 1 9 9 ARG HE H 1 7.615 0.00 . . . . . . A 9 ARG HE . 30595 1 68 . 1 . 1 10 10 GLN H H 1 7.948 0.00 . . . . . . A 10 GLN H . 30595 1 69 . 1 . 1 10 10 GLN HA H 1 4.068 0.00 . . . . . . A 10 GLN HA . 30595 1 70 . 1 . 1 10 10 GLN HB2 H 1 1.996 0.00 . . . . . . A 10 GLN HB2 . 30595 1 71 . 1 . 1 10 10 GLN HB3 H 1 1.863 0.00 . . . . . . A 10 GLN HB3 . 30595 1 72 . 1 . 1 10 10 GLN HG2 H 1 2.403 0.00 . . . . . . A 10 GLN HG2 . 30595 1 73 . 1 . 1 10 10 GLN HG3 H 1 2.098 0.00 . . . . . . A 10 GLN HG3 . 30595 1 74 . 1 . 1 11 11 PHE H H 1 7.777 0.00 . . . . . . A 11 PHE H . 30595 1 75 . 1 . 1 11 11 PHE HA H 1 4.397 0.00 . . . . . . A 11 PHE HA . 30595 1 76 . 1 . 1 11 11 PHE HB2 H 1 2.984 0.00 . . . . . . A 11 PHE HB2 . 30595 1 77 . 1 . 1 11 11 PHE HB3 H 1 2.908 0.00 . . . . . . A 11 PHE HB3 . 30595 1 78 . 1 . 1 11 11 PHE HD2 H 1 7.140 0.00 . . . . . . A 11 PHE HD2 . 30595 1 79 . 1 . 1 11 11 PHE HE2 H 1 7.281 0.00 . . . . . . A 11 PHE HE2 . 30595 1 80 . 1 . 1 11 11 PHE CA C 13 57.048 0.00 . . . . . . A 11 PHE CA . 30595 1 81 . 1 . 1 11 11 PHE CB C 13 39.443 0.00 . . . . . . A 11 PHE CB . 30595 1 82 . 1 . 1 12 12 ILE H H 1 7.533 0.00 . . . . . . A 12 ILE H . 30595 1 83 . 1 . 1 12 12 ILE HA H 1 3.939 0.00 . . . . . . A 12 ILE HA . 30595 1 84 . 1 . 1 12 12 ILE HB H 1 2.017 0.00 . . . . . . A 12 ILE HB . 30595 1 85 . 1 . 1 12 12 ILE HG12 H 1 1.476 0.00 . . . . . . A 12 ILE HG12 . 30595 1 86 . 1 . 1 12 12 ILE HG13 H 1 1.150 0.00 . . . . . . A 12 ILE HG13 . 30595 1 87 . 1 . 1 12 12 ILE HG21 H 1 0.840 0.00 . . . . . . A 12 ILE HG21 . 30595 1 88 . 1 . 1 12 12 ILE HG22 H 1 0.840 0.00 . . . . . . A 12 ILE HG22 . 30595 1 89 . 1 . 1 12 12 ILE HG23 H 1 0.840 0.00 . . . . . . A 12 ILE HG23 . 30595 1 90 . 1 . 1 12 12 ILE HD11 H 1 0.799 0.00 . . . . . . A 12 ILE HD11 . 30595 1 91 . 1 . 1 12 12 ILE HD12 H 1 0.799 0.00 . . . . . . A 12 ILE HD12 . 30595 1 92 . 1 . 1 12 12 ILE HD13 H 1 0.799 0.00 . . . . . . A 12 ILE HD13 . 30595 1 93 . 1 . 1 13 13 LEU H H 1 8.054 0.00 . . . . . . A 13 LEU H . 30595 1 94 . 1 . 1 13 13 LEU HA H 1 4.172 0.00 . . . . . . A 13 LEU HA . 30595 1 95 . 1 . 1 13 13 LEU HB2 H 1 1.763 0.00 . . . . . . A 13 LEU HB2 . 30595 1 96 . 1 . 1 13 13 LEU HG H 1 1.565 0.00 . . . . . . A 13 LEU HG . 30595 1 97 . 1 . 1 13 13 LEU HD11 H 1 0.904 0.00 . . . . . . A 13 LEU HD11 . 30595 1 98 . 1 . 1 13 13 LEU HD12 H 1 0.904 0.00 . . . . . . A 13 LEU HD12 . 30595 1 99 . 1 . 1 13 13 LEU HD13 H 1 0.904 0.00 . . . . . . A 13 LEU HD13 . 30595 1 100 . 1 . 1 13 13 LEU HD21 H 1 0.865 0.00 . . . . . . A 13 LEU HD21 . 30595 1 101 . 1 . 1 13 13 LEU HD22 H 1 0.865 0.00 . . . . . . A 13 LEU HD22 . 30595 1 102 . 1 . 1 13 13 LEU HD23 H 1 0.865 0.00 . . . . . . A 13 LEU HD23 . 30595 1 103 . 1 . 1 13 13 LEU CA C 13 53.212 0.00 . . . . . . A 13 LEU CA . 30595 1 104 . 1 . 1 13 13 LEU CB C 13 39.115 0.00 . . . . . . A 13 LEU CB . 30595 1 105 . 1 . 1 14 14 GLN H H 1 8.011 0.00 . . . . . . A 14 GLN H . 30595 1 106 . 1 . 1 14 14 GLN HA H 1 4.202 0.00 . . . . . . A 14 GLN HA . 30595 1 107 . 1 . 1 14 14 GLN HB2 H 1 2.069 0.00 . . . . . . A 14 GLN HB2 . 30595 1 108 . 1 . 1 14 14 GLN HB3 H 1 1.978 0.00 . . . . . . A 14 GLN HB3 . 30595 1 109 . 1 . 1 14 14 GLN HG2 H 1 2.290 0.00 . . . . . . A 14 GLN HG2 . 30595 1 110 . 1 . 1 14 14 GLN HG3 H 1 2.269 0.00 . . . . . . A 14 GLN HG3 . 30595 1 111 . 1 . 1 14 14 GLN CA C 13 53.322 0.00 . . . . . . A 14 GLN CA . 30595 1 112 . 1 . 1 15 15 ARG H H 1 8.008 0.01 . . . . . . A 15 ARG H . 30595 1 113 . 1 . 1 15 15 ARG HA H 1 4.263 0.00 . . . . . . A 15 ARG HA . 30595 1 114 . 1 . 1 15 15 ARG HB2 H 1 1.828 0.00 . . . . . . A 15 ARG HB2 . 30595 1 115 . 1 . 1 15 15 ARG HB3 H 1 1.695 0.00 . . . . . . A 15 ARG HB3 . 30595 1 116 . 1 . 1 15 15 ARG HG2 H 1 1.574 0.00 . . . . . . A 15 ARG HG2 . 30595 1 117 . 1 . 1 15 15 ARG HD2 H 1 3.112 0.00 . . . . . . A 15 ARG HD2 . 30595 1 118 . 1 . 1 15 15 ARG HE H 1 7.449 0.00 . . . . . . A 15 ARG HE . 30595 1 119 . 1 . 1 15 15 ARG CA C 13 53.671 0.00 . . . . . . A 15 ARG CA . 30595 1 120 . 1 . 1 15 15 ARG CB C 13 28.082 0.00 . . . . . . A 15 ARG CB . 30595 1 121 . 1 . 1 16 16 LYS H H 1 8.282 0.00 . . . . . . A 16 LYS H . 30595 1 122 . 1 . 1 16 16 LYS HA H 1 4.268 0.00 . . . . . . A 16 LYS HA . 30595 1 123 . 1 . 1 16 16 LYS HB2 H 1 1.847 0.00 . . . . . . A 16 LYS HB2 . 30595 1 124 . 1 . 1 16 16 LYS HB3 H 1 1.737 0.00 . . . . . . A 16 LYS HB3 . 30595 1 125 . 1 . 1 16 16 LYS HG2 H 1 1.446 0.00 . . . . . . A 16 LYS HG2 . 30595 1 126 . 1 . 1 16 16 LYS HD2 H 1 1.575 0.00 . . . . . . A 16 LYS HD2 . 30595 1 127 . 1 . 1 16 16 LYS N N 15 122.730 0.00 . . . . . . A 16 LYS N . 30595 1 128 . 1 . 1 17 17 LYS H H 1 7.924 0.00 . . . . . . A 17 LYS H . 30595 1 129 . 1 . 1 17 17 LYS HA H 1 4.101 0.00 . . . . . . A 17 LYS HA . 30595 1 130 . 1 . 1 17 17 LYS HB2 H 1 1.785 0.00 . . . . . . A 17 LYS HB2 . 30595 1 131 . 1 . 1 17 17 LYS HB3 H 1 1.698 0.00 . . . . . . A 17 LYS HB3 . 30595 1 132 . 1 . 1 17 17 LYS HG2 H 1 1.383 0.00 . . . . . . A 17 LYS HG2 . 30595 1 133 . 1 . 1 17 17 LYS CA C 13 55.162 0.00 . . . . . . A 17 LYS CA . 30595 1 134 . 1 . 1 17 17 LYS CB C 13 31.005 0.00 . . . . . . A 17 LYS CB . 30595 1 135 . 1 . 1 17 17 LYS N N 15 127.883 0.00 . . . . . . A 17 LYS N . 30595 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 30595 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Volume Met2HA-Arg3HB2 4.550 1.843 2.03e+008 ga Arg3HN-Met2HA 8.777 4.549 1.13e+009 ga Met2HA-Arg3HN 4.549 8.777 1.83e+009 ga Met2HA-HB1 4.549 2.095 2.63e+009 ga Met2HB1-HA 2.094 4.547 1.52e+009 ga Arg3HA-Met2HB1 4.440 2.091 6.10e+008 ga Met2HB1-Arg3HA 2.092 4.440 5.06e+008 ga Arg3HN-Met2HB1 8.776 2.095 9.82e+008 ga Met2HB1-Arg3HN 2.094 8.777 7.15e+008 ga Met2HG1-HA 2.616 4.549 2.96e+008 ga Met2HG1-HB1 2.616 2.094 2.28e+009 ga Met2HG2-HA 2.582 4.549 3.52e+008 ga Met2HG2-HB1 2.582 2.093 2.01e+009 ga Met2HG2-Arg3HN 2.585 8.776 2.45e+008 ga Arg3HN-HA 8.778 4.442 7.14e+008 ga Arg3HA-HN 4.441 8.776 6.83e+008 ga Arg3HA-Leu4HD1# 4.440 0.970 1.52e+008 ga Arg3HA-Leu4HG 4.441 1.704 1.03e+009 ga Leu4HN-Arg3HA 8.823 4.441 1.59e+009 ga Arg3HA-Leu4HN 4.441 8.823 1.19e+009 ga Ser5HN-Arg3HA 8.482 4.440 1.89e+008 ga Arg3HA-Ser5HN 4.440 8.482 2.60e+008 ga Arg3HA-Dab6HB2 4.441 2.081 3.96e+007 ga Arg3HB1-HA 1.911 4.441 1.53e+009 ga Arg3HB1-HD1 1.919 3.244 1.12e+010 ga Arg3HB1-HN 1.913 8.777 5.25e+008 ga Arg3HB1-Leu4HA 1.912 4.238 3.63e+009 ga Arg3HB1-Leu4HN 1.913 8.823 3.93e+008 ga Arg3HB1-Dab6HN 1.917 7.950 1.02e+009 ga Arg3HA-HB2 4.441 1.845 8.39e+008 ga Arg3HB2-HA 1.845 4.441 8.25e+008 ga Arg3HN-HB2 8.777 1.847 9.60e+008 ga Arg3HB2-HN 1.844 8.777 7.24e+008 ga Arg3HA-HD1 4.441 3.240 1.43e+009 ga Arg3HD1-HA 3.239 4.441 8.62e+008 ga Arg3HE-HD1 7.473 3.242 2.22e+008 ga Arg3HD1-HE 3.238 7.470 4.03e+008 ga Arg3HE-HD2 7.473 3.212 2.09e+008 ga Arg3HD2-HE 3.217 7.471 3.07e+008 ga Arg3HD2-HG1 3.219 1.707 8.65e+009 ga Arg3HD2-HG2 3.220 1.642 1.02e+009 ga Arg3HG1-HA 1.704 4.441 9.37e+008 ga Arg3HG1-HN 1.704 8.777 4.86e+008 ga Arg3HA-HG2 4.441 1.642 9.49e+008 ga Arg3HG2-HA 1.645 4.440 9.28e+008 ga Arg3HN-HG2 8.776 1.642 4.74e+008 ga Arg3HG2-HN 1.644 8.777 3.54e+008 ga Leu4HN-Arg3HG2 8.822 1.639 3.44e+008 ga Arg3HG2-Leu4HN 1.647 8.822 2.72e+008 ga Arg3HN-Leu4HG 8.777 1.704 7.27e+008 ga Leu4HN-HA 8.823 4.240 1.11e+009 ga Leu4HA-HN 4.241 8.824 5.55e+008 ga Leu4HB1-HA 1.805 4.241 3.23e+009 ga Leu4HN-HB1 8.823 1.806 9.95e+008 ga Leu4HB1-HN 1.804 8.823 1.58e+009 ga Ser5HN-Leu4HB1 8.482 1.807 5.04e+008 ga Leu4HB1-Ser5HN 1.803 8.481 6.06e+008 ga Leu4HB1-Phe8HE# 1.808 7.277 1.32e+008 ga Arg3HA-Leu4HB2 4.440 1.763 1.74e+009 ga Leu4HB2-Arg3HA 1.764 4.439 2.37e+009 ga Leu4HB2-HA 1.764 4.239 1.13e+009 ga Leu4HN-HB2 8.823 1.766 1.37e+009 ga Leu4HB2-HN 1.765 8.823 2.84e+008 ga Ser5HN-Leu4HB2 8.480 1.765 3.09e+008 ga Leu4HB2-Ser5HN 1.767 8.481 2.59e+008 ga Leu4HB2-Leu13HD2# 1.766 0.865 2.23e+009 ga Leu4HD1#-Met2HB1 0.972 2.097 5.14e+008 ga Leu4HD1#-Arg3HD2 0.970 3.210 4.12e+008 ga Leu4HA-HD1# 4.240 0.971 1.28e+009 ga Leu4HD1#-HA 0.971 4.240 1.77e+009 ga Leu4HB1-HD1# 1.803 0.971 1.66e+009 ga Leu4HD1#-HB1 0.971 1.804 2.43e+009 ga Leu4HB2-HD1# 1.764 0.970 2.45e+009 ga Leu4HD1#-HB2 0.971 1.769 2.91e+009 ga Leu4HG-HD1# 1.705 0.970 1.69e+009 ga Leu4HD1#-HG 0.971 1.704 2.09e+009 ga Leu4HN-HD1# 8.823 0.971 4.54e+008 ga Leu4HD1#-HN 0.971 8.823 3.23e+008 ga Ser5HN-Leu4HD1# 8.480 0.970 1.95e+008 ga Leu4HD1#-Ser5HN 0.971 8.482 2.67e+008 ga Dab6HB2-Leu4HD1# 2.077 0.971 2.32e+008 ga Leu4HD1#-Dab6HB2 0.970 2.076 2.18e+008 ga Phe8HE#-Leu4HD1# 7.272 0.971 4.66e+008 ga Leu4HD1#-Phe8HE# 0.971 7.277 7.70e+008 ga Leu4HD2#-Met2HB1 0.894 2.094 6.49e+008 ga Leu4HD2#-Arg3HD2 0.896 3.210 1.37e+009 ga Leu4HA-HD2# 4.241 0.892 1.71e+009 ga Leu4HD2#-HA 0.891 4.241 2.50e+009 ga Leu4HG-HD2# 1.704 0.892 1.64e+009 ga Leu4HD2#-HG 0.892 1.704 1.70e+009 ga Leu4HN-HD2# 8.823 0.892 3.90e+008 ga Leu4HD2#-HN 0.892 8.824 2.94e+008 ga Ser5HN-Leu4HD2# 8.484 0.891 1.64e+008 ga Leu4HD2#-Ser5HN 0.891 8.482 3.01e+008 ga Dab6HB2-Leu4HD2# 2.078 0.893 8.18e+008 ga Leu4HD2#-Dab6HB2 0.892 2.076 3.16e+008 ga Leu4HG-HA 1.703 4.242 1.89e+009 ga Leu4HN-HG 8.823 1.703 1.30e+009 ga Leu4HG-HN 1.705 8.823 7.82e+008 ga Ser5HN-Leu4HG 8.481 1.703 5.95e+008 ga Leu4HG-Ser5HN 1.704 8.482 7.38e+008 ga Phe8HE#-Leu4HG 7.275 1.707 3.28e+008 ga Leu4HG-Phe8HE# 1.703 7.277 3.07e+008 ga Leu4HN-Met2HB1 8.823 2.094 5.91e+008 ga Leu4HN-Arg3HB2 8.822 1.842 8.07e+008 ga Ser5HN-HA 8.481 4.233 1.89e+009 ga Ser5HA-HN 4.234 8.482 1.75e+009 ga Ser5HA-Phe7HN 4.238 8.354 9.99e+008 ga Ser5HA-HB1 4.230 4.019 1.83e+009 ga Ser5HB1-HA 4.019 4.232 1.97e+009 ga Ser5HN-HB1 8.482 4.019 7.69e+008 ga Ser5HB1-HN 4.019 8.482 6.91e+008 ga Phe8HN-Ser5HB1 7.957 4.021 3.48e+008 ga Ser5HB1-Phe8HN 4.016 7.958 3.52e+008 ga Ser5HA-HB2 4.230 3.973 1.89e+009 ga Ser5HB2-HA 3.973 4.231 2.34e+009 ga Ser5HN-HB2 8.482 3.972 8.18e+008 ga Ser5HB2-HN 3.973 8.482 7.98e+008 ga Phe8HN-Ser5HB2 7.957 3.974 3.45e+008 ga Ser5HB2-Phe8HN 3.973 7.954 3.57e+008 ga Leu4HN-Ser5HN 8.824 8.481 6.20e+008 ga Ser5HN-Leu4HN 8.481 8.824 3.02e+008 ga Ser5HN-Dab6HG1 8.478 3.533 1.11e+008 ga Dab6HN-HA 7.950 4.349 1.35e+009 ga Dab6HA-HN 4.349 7.950 1.35e+009 ga Phe7HN-Dab6HA 8.354 4.348 5.45e+008 ga Dab6HA-Phe7HN 4.348 8.355 5.96e+008 ga Dab6HB1-HA 2.124 4.348 1.09e+009 ga Dab6HG1-HB1 3.533 2.127 1.34e+009 ga Dab6HB1-HG1 2.126 3.534 1.27e+009 ga Dab6HG2-HB1 3.287 2.126 1.40e+009 ga Dab6HB1-HG2 2.124 3.286 1.45e+009 ga Phe7HN-Dab6HB1 8.355 2.126 4.93e+008 ga Dab6HB1-Phe7HN 2.123 8.355 4.45e+008 ga Dab6HB2-Ser5HN 2.088 8.481 4.70e+008 ga Dab6HB2-HA 2.081 4.349 1.35e+009 ga Dab6HG1-HB2 3.532 2.079 1.09e+009 ga Dab6HB2-HG1 2.082 3.536 1.35e+009 ga Dab6HG2-HB2 3.287 2.079 1.13e+009 ga Dab6HB2-HG2 2.080 3.285 1.45e+009 ga Dab6HN-HB2 7.950 2.082 1.80e+009 ga Dab6HB2-HN 2.086 7.949 5.19e+009 ga Dab6HB2-Phe7HA 2.077 4.269 7.30e+009 ga Phe7HN-Dab6HB2 8.354 2.080 3.89e+008 ga Dab6HB2-Phe7HN 2.081 8.355 3.83e+008 ga Dab6HB2-Phe8HE# 2.077 7.280 1.65e+008 ga Dab6HA-HG1 4.349 3.536 8.89e+008 ga Dab6HG1-HA 3.533 4.349 9.38e+008 ga Dab6HN-HG1 7.949 3.536 1.17e+009 ga Dab6HG1-HN 3.534 7.949 1.38e+009 ga Dab6HA-HG2 4.349 3.285 8.77e+008 ga Dab6HG2-HA 3.285 4.347 9.47e+008 ga Dab6HG1-HG2 3.534 3.285 2.66e+009 ga Dab6HG2-HG1 3.286 3.535 3.01e+009 ga Dab6HN-HG2 7.949 3.285 1.21e+009 ga Dab6HG2-HN 3.286 7.949 1.40e+009 ga Dab6HG2-Phe7HN 3.283 8.355 2.69e+008 ga Dab6HN-HB1 7.950 2.123 1.66e+009 ga Dab6HN-Phe8HB# 7.951 3.095 3.78e+008 ga Dab6HN-Arg9HD2 7.953 3.212 1.44e+009 ga Dab6HN-Gln10HA 7.949 4.067 4.24e+008 ga Phe7HN-HA 8.354 4.274 5.20e+008 ga Phe7HA-HN 4.272 8.355 1.37e+009 ga Phe11HD#-Phe7HA 7.140 4.273 6.03e+008 ga Phe7HA-Phe11HD# 4.273 7.140 1.83e+008 ga Phe7HB1-Leu4HA 3.205 4.241 2.12e+009 ga Phe7HB1-Leu4HD1# 3.204 0.971 3.26e+008 ga Phe7HB1-Leu4HD2# 3.208 0.898 1.44e+009 ga Phe7HB1-Dab6HA 3.206 4.348 2.66e+008 ga Phe7HB1-Dab6HN 3.205 7.948 1.37e+009 ga Phe7HA-HB1 4.271 3.204 1.85e+009 ga Phe7HB1-HA 3.201 4.273 1.94e+009 ga Phe7HN-HB1 8.354 3.204 1.18e+009 ga Phe7HB1-HN 3.201 8.355 1.33e+009 ga Phe8HE#-Phe7HB1 7.278 3.209 1.72e+009 ga Phe7HB1-Phe8HE# 3.207 7.278 1.55e+009 ga Phe7HB1-Arg9HN 3.208 8.312 6.69e+008 ga Phe7HB2-Leu4HA 3.001 4.241 9.23e+008 ga Phe7HA-HB2 4.272 3.001 1.12e+009 ga Phe7HB2-HA 3.002 4.273 1.80e+009 ga Phe7HN-HB2 8.354 3.004 7.02e+008 ga Phe7HB2-HN 3.005 8.355 1.02e+009 ga Phe7HD#-Leu4HA 6.950 4.241 4.70e+008 ga Phe7HD#-Leu4HD1# 6.950 0.971 1.69e+008 ga Phe7HD#-Leu4HD2# 6.949 0.892 1.76e+008 ga Phe7HD#-HA 6.950 4.273 1.22e+009 ga Phe7HD#-HB1 6.950 3.203 1.40e+009 ga Phe7HD#-HB2 6.950 3.004 9.73e+008 ga Phe7HD#-HN 6.950 8.355 3.80e+008 ga Phe7HZ-HD# 7.057 6.948 1.70e+008 ga Phe7HD#-HZ 6.950 7.056 1.05e+009 ga Phe7HD#-Phe8HE# 6.950 7.271 4.90e+008 ga Phe7HN-Leu4HA 8.354 4.238 9.00e+009 ga Phe7HN-Phe11HE# 8.355 7.280 1.75e+008 ga Phe7HZ-Arg3HD2 7.057 3.211 8.13e+008 ga Phe7HZ-Leu4HA 7.056 4.242 1.63e+008 ga Phe7HZ-Leu4HD1# 7.056 0.970 8.99e+007 ga Phe7HZ-Leu4HD2# 7.056 0.893 1.57e+008 ga Phe7HZ-HA 7.055 4.271 2.92e+008 ga Phe7HZ-Phe11HB1 7.056 2.986 5.17e+008 ga Phe7HZ-Ile12HD# 7.057 0.802 3.30e+008 ga Phe8HA-Phe7HB1 4.240 3.207 1.82e+009 ga Phe8HA-Phe7HB2 4.243 3.000 6.75e+008 ga Phe8HE#-HA 7.278 4.238 2.78e+009 ga Phe8HA-HE# 4.240 7.279 1.77e+009 ga Phe8HA-HN 4.233 7.957 2.83e+009 ga Phe8HE#-HB# 7.278 3.097 1.36e+009 ga Phe8HB#-HE# 3.096 7.279 1.49e+009 ga Phe8HB#-Leu13HD1# 3.099 0.903 2.29e+008 ga Phe8HE#-Ser5HB2 7.279 3.969 2.61e+008 ga Phe8HE#-Phe7HN 7.278 8.353 1.60e+008 ga Phe8HE#-Arg9HN 7.276 8.308 2.60e+008 ga Phe8HE#-Gln10HN 7.279 7.948 3.14e+008 ga Phe8HE#-Phe11HA 7.280 4.397 4.14e+008 ga Phe8HE#-Phe11HB1 7.281 2.985 5.72e+008 ga Phe8HE#-Phe11HD# 7.282 7.138 2.09e+009 ga Phe8HE#-Ile12HN 7.279 7.534 2.63e+008 ga Phe8HE#-Leu13HD2# 7.271 0.865 4.57e+008 ga Phe8HN-Ser5HA 7.956 4.232 7.25e+008 ga Ser5HN-Phe8HN 8.482 7.957 3.74e+008 ga Phe8HN-Ser5HN 7.955 8.482 4.40e+008 ga Phe7HN-Phe8HN 8.354 7.953 8.46e+008 ga Phe8HN-Phe7HN 7.953 8.354 1.19e+009 ga Phe8HE#-Arg9HA 7.278 3.920 3.51e+008 ga Arg9HA-Phe8HE# 3.921 7.279 2.47e+008 ga Arg9HN-HA 8.311 3.919 8.37e+008 ga Arg9HA-HN 3.918 8.313 7.09e+008 ga Arg9HB1-Dab6HA 1.934 4.349 1.10e+009 ga Arg9HB1-Phe8HE# 1.934 7.280 4.01e+008 ga Arg9HA-HB1 3.918 1.939 2.17e+009 ga Arg9HB1-HA 1.937 3.919 2.98e+009 ga Arg9HB1-HD2 1.927 3.217 1.92e+009 ga Arg9HB1-HE 1.937 7.614 4.11e+008 ga Arg9HB1-HN 1.937 8.312 1.62e+009 ga Arg9HB1-Gln10HN 1.934 7.947 8.01e+006 ga Arg9HB1-Leu13HD1# 1.934 0.904 6.09e+008 ga Arg9HE-HB2 7.625 1.737 1.74e+009 ga Arg9HB2-HE 1.739 7.613 3.67e+008 ga Arg9HA-HD1 3.919 3.256 3.35e+009 ga Arg9HD1-HA 3.254 3.919 4.29e+008 ga Arg9HE-HD1 7.614 3.255 5.89e+008 ga Arg9HD1-HE 3.252 7.614 6.16e+008 ga Arg9HD1-HG# 3.252 1.607 1.47e+009 ga Arg9HD2-HA 3.215 3.919 6.81e+008 ga Arg9HE-HD2 7.614 3.218 5.13e+008 ga Arg9HD2-HE 3.218 7.614 6.96e+008 ga Arg9HD2-HG# 3.218 1.609 1.71e+009 ga Arg9HG#-Phe8HE# 1.603 7.278 1.22e+008 ga Arg9HA-HG# 3.918 1.604 6.86e+008 ga Arg9HG#-HA 1.604 3.919 9.99e+008 ga Arg9HE-HG# 7.615 1.608 4.43e+008 ga Arg9HG#-HE 1.606 7.614 3.73e+008 ga Arg9HG#-HN 1.606 8.311 3.36e+008 ga Arg9HN-Dab6HA 8.316 4.350 1.58e+008 ga Arg9HN-Phe8HB# 8.312 3.098 2.65e+008 ga Arg9HN-HD2 8.317 3.211 6.49e+008 ga Gln10HA-HN 4.068 7.948 4.13e+008 ga Phe11HN-Gln10HA 7.777 4.069 5.00e+008 ga Gln10HA-Phe11HN 4.068 7.774 5.50e+008 ga Gln10HB1-Phe7HA 1.997 4.271 2.43e+008 ga Gln10HA-HB1 4.068 1.995 1.10e+009 ga Gln10HB1-HA 1.994 4.068 1.68e+009 ga Gln10HN-HB1 7.949 1.997 6.91e+008 ga Gln10HB1-HN 1.995 7.947 3.79e+008 ga Gln10HB1-Phe11HA 2.001 4.396 1.16e+009 ga Phe11HN-Gln10HB1 7.776 1.992 1.06e+009 ga Gln10HB1-Phe11HN 2.002 7.775 1.01e+009 ga Gln10HA-HB2 4.068 1.865 1.24e+009 ga Gln10HB2-HA 1.865 4.068 3.39e+009 ga Gln10HB2-HN 1.859 7.948 5.95e+008 ga Gln10HG1-HA 2.404 4.068 9.51e+008 ga Gln10HG1-HB1 2.403 1.995 1.05e+009 ga Gln10HG1-HN 2.403 7.948 1.19e+009 ga Gln10HG2-Leu4HD1# 2.102 0.971 1.60e+008 ga Gln10HG2-Ser5HB1 2.096 4.020 5.48e+008 ga Gln10HG2-Ser5HB2 2.091 3.973 4.76e+008 ga Gln10HG2-HA 2.094 4.068 1.53e+010 ga Gln10HN-Phe11HE# 7.947 7.280 4.29e+008 ga Phe11HD#-HA 7.140 4.398 9.64e+008 ga Phe11HA-HD# 4.398 7.141 4.70e+008 ga Phe11HA-HE# 4.398 7.282 2.18e+008 ga Phe11HN-HA 7.778 4.397 7.36e+008 ga Phe11HA-HN 4.397 7.778 6.90e+008 ga Ile12HN-Phe11HA 7.530 4.397 7.05e+008 ga Phe11HA-Ile12HN 4.397 7.532 6.64e+008 ga Phe11HA-HB1 4.397 2.985 1.25e+009 ga Phe11HB1-HA 2.983 4.397 1.34e+009 ga Phe11HD#-HB1 7.141 2.985 1.04e+009 ga Phe11HB1-HD# 2.984 7.141 5.43e+008 ga Phe11HB1-HE# 2.988 7.281 5.35e+008 ga Phe11HN-HB1 7.778 2.985 6.71e+008 ga Phe11HB1-HN 2.983 7.778 7.72e+008 ga Ile12HN-Phe11HB1 7.534 2.983 4.10e+008 ga Phe11HB1-Ile12HN 2.983 7.533 4.69e+008 ga Phe11HA-HB2 4.397 2.910 7.40e+008 ga Phe11HB2-HA 2.908 4.396 1.25e+009 ga Phe11HD#-HB2 7.141 2.908 5.53e+008 ga Phe11HB2-HD# 2.907 7.140 4.36e+008 ga Phe11HB2-HE# 2.907 7.281 2.26e+008 ga Phe11HB2-HN 2.907 7.777 6.64e+008 ga Phe11HD#-HN 7.140 7.777 3.39e+008 ga Phe11HD#-Ile12HG2# 7.140 0.840 1.40e+008 ga Phe11HD#-Ile12HN 7.140 7.533 2.69e+008 ga Ile12HN-HA 7.531 3.939 7.48e+008 ga Ile12HA-HN 3.939 7.534 7.72e+008 ga Leu13HN-Ile12HA 8.054 3.933 1.15e+009 ga Ile12HA-Leu13HN 3.936 8.054 8.54e+008 ga Phe8HA-Ile12HB 4.248 2.016 4.62e+009 ga Ile12HB-Phe8HA 2.017 4.250 1.75e+009 ga Phe8HE#-Ile12HB 7.279 2.014 4.18e+008 ga Ile12HB-Phe8HE# 2.016 7.280 3.65e+008 ga Ile12HA-HB 3.934 2.016 1.35e+009 ga Ile12HB-HA 2.017 3.941 1.70e+009 ga Ile12HN-HB 7.534 2.019 9.26e+008 ga Ile12HB-HN 2.017 7.535 1.06e+009 ga Ile12HB-Leu13HA 2.012 4.174 1.00e+009 ga Ile12HB-Leu13HD1# 2.011 0.904 3.75e+008 ga Leu13HN-Ile12HB 8.056 2.018 7.91e+008 ga Ile12HB-Leu13HN 2.018 8.052 3.56e+008 ga Phe8HA-Ile12HD# 4.246 0.797 4.36e+008 ga Ile12HD#-Phe8HA 0.799 4.245 6.74e+008 ga Phe8HE#-Ile12HD# 7.276 0.797 5.40e+008 ga Ile12HD#-Phe8HE# 0.799 7.279 1.95e+008 ga Phe11HD#-Ile12HD# 7.142 0.802 2.27e+008 ga Ile12HD#-Phe11HD# 0.798 7.140 1.45e+008 ga Ile12HA-HD# 3.939 0.801 1.01e+009 ga Ile12HD#-HA 0.799 3.941 1.38e+009 ga Ile12HB-HD# 2.016 0.800 9.12e+008 ga Ile12HD#-HB 0.799 2.019 1.18e+009 ga Ile12HG11-HD# 1.478 0.798 1.76e+009 ga Ile12HD#-HG11 0.799 1.477 1.43e+009 ga Ile12HD#-HG12 0.798 1.151 2.42e+009 ga Ile12HN-HD# 7.534 0.799 3.14e+008 ga Ile12HD#-HN 0.800 7.532 4.88e+008 ga Ile12HD#-Leu13HG 0.798 1.561 2.90e+010 ga Ile12HG11-Phe8HE# 1.475 7.279 2.73e+008 ga Ile12HA-HG11 3.940 1.476 8.06e+008 ga Ile12HG11-HA 1.475 3.938 7.54e+008 ga Ile12HB-HG11 2.019 1.476 1.02e+009 ga Ile12HG11-HB 1.474 2.019 1.14e+009 ga Ile12HN-HG11 7.534 1.475 6.75e+008 ga Ile12HG11-HN 1.474 7.533 6.82e+008 ga Ile12HG12-Phe8HE# 1.148 7.278 2.10e+008 ga Ile12HA-HG12 3.941 1.148 1.07e+009 ga Ile12HG12-HA 1.150 3.941 8.62e+008 ga Ile12HB-HG12 2.020 1.150 1.05e+009 ga Ile12HG12-HB 1.150 2.019 8.78e+008 ga Ile12HG11-HG12 1.475 1.150 5.04e+009 ga Ile12HG12-HG11 1.149 1.476 3.85e+009 ga Ile12HG12-HN 1.150 7.534 6.41e+008 ga Phe8HA-Ile12HG2# 4.247 0.840 1.39e+010 ga Ile12HG2#-Phe8HA 0.839 4.250 1.60e+010 ga Phe8HE#-Ile12HG2# 7.275 0.840 5.10e+008 ga Ile12HG2#-Phe8HE# 0.840 7.278 3.25e+009 ga Gln10HG2-Ile12HG2# 2.102 0.841 2.17e+008 ga Ile12HG2#-Gln10HG2 0.840 2.103 3.40e+008 ga Ile12HA-HG2# 3.940 0.840 2.03e+009 ga Ile12HG2#-HA 0.840 3.941 2.52e+009 ga Ile12HB-HG2# 2.018 0.840 2.63e+009 ga Ile12HG2#-HB 0.840 2.019 3.06e+009 ga Ile12HG11-HG2# 1.474 0.840 1.70e+009 ga Ile12HG2#-HG11 0.840 1.476 1.11e+009 ga Ile12HG2#-HG12 0.840 1.150 2.32e+009 ga Ile12HN-HG2# 7.533 0.840 5.45e+008 ga Ile12HG2#-HN 0.840 7.533 7.77e+008 ga Leu13HN-Ile12HG2# 8.055 0.840 6.03e+008 ga Ile12HG2#-Leu13HN 0.841 8.055 5.66e+008 ga Phe11HN-Ile12HN 7.776 7.535 4.32e+008 ga Ile12HN-Phe11HN 7.532 7.778 5.30e+008 ga Ile12HN-Leu13HG 7.526 1.563 6.36e+008 ga Leu13HA-Ile12HG2# 4.172 0.841 1.88e+008 ga Leu13HN-HA 8.055 4.172 1.57e+009 ga Leu13HA-HN 4.172 8.054 1.13e+009 ga Phe8HE#-Leu13HB# 7.274 1.761 3.78e+008 ga Leu13HB#-Phe8HE# 1.758 7.278 4.53e+008 ga Arg9HA-Leu13HB# 3.919 1.761 1.61e+009 ga Leu13HB#-Arg9HA 1.757 3.920 1.90e+009 ga Leu13HB#-Gln10HA 1.765 4.066 2.90e+008 ga Leu13HB#-Ile12HG2# 1.764 0.841 2.24e+007 ga Leu13HA-HB# 4.172 1.767 1.49e+009 ga Leu13HB#-HA 1.765 4.172 1.81e+009 ga Leu13HN-HB# 8.054 1.766 9.66e+008 ga Leu13HB#-HN 1.766 8.054 7.54e+008 ga Phe8HE#-Leu13HD1# 7.271 0.904 9.11e+008 ga Leu13HD1#-Phe8HE# 0.902 7.277 8.23e+008 ga Arg9HA-Leu13HD1# 3.918 0.905 6.69e+008 ga Leu13HD1#-Arg9HA 0.905 3.919 8.80e+008 ga Leu13HD1#-Gln10HA 0.906 4.067 1.94e+008 ga Leu13HD1#-Ile12HG11 0.900 1.478 7.14e+008 ga Leu13HA-HD1# 4.172 0.905 7.83e+008 ga Leu13HD1#-HA 0.905 4.172 8.08e+008 ga Leu13HB#-HD1# 1.764 0.901 5.29e+009 ga Leu13HD1#-HB# 0.898 1.766 9.14e+009 ga Leu13HG-HD1# 1.564 0.905 5.51e+009 ga Leu13HD1#-HG 0.905 1.564 5.68e+009 ga Leu13HN-HD1# 8.056 0.905 4.15e+008 ga Leu13HD1#-HN 0.905 8.052 3.74e+008 ga Leu13HD2#-Gln10HA 0.866 4.071 2.90e+008 ga Leu13HA-HD2# 4.172 0.865 2.45e+009 ga Leu13HD2#-HA 0.865 4.172 3.52e+009 ga Leu13HG-HD2# 1.563 0.865 4.57e+009 ga Leu13HD2#-HG 0.865 1.564 5.02e+009 ga Leu13HN-HD2# 8.055 0.864 4.60e+008 ga Leu13HD2#-HN 0.864 8.054 2.75e+008 ga Phe8HE#-Leu13HG 7.277 1.567 3.91e+009 ga Leu13HG-Phe8HE# 1.564 7.279 3.87e+008 ga Arg9HA-Leu13HG 3.920 1.568 1.39e+009 ga Leu13HG-Arg9HA 1.566 3.920 1.35e+009 ga Leu13HG-Gln10HA 1.568 4.068 3.65e+008 ga Leu13HG-Ile12HG2# 1.564 0.841 1.10e+009 ga Leu13HA-HG 4.172 1.564 3.30e+009 ga Leu13HG-HA 1.564 4.172 3.65e+009 ga Leu13HN-HG 8.053 1.565 8.14e+008 ga Leu13HG-HN 1.564 8.054 5.38e+008 ga Leu13HN-Ile12HN 8.053 7.530 5.85e+008 ga Gln14HA-HG1 4.202 2.290 5.08e+008 ga Gln14HN-HA 8.011 4.203 1.19e+009 ga Gln14HA-HN 4.203 8.012 4.32e+008 ga Gln14HA-HB1 4.202 2.070 2.13e+009 ga Gln14HB1-HA 2.069 4.203 1.55e+009 ga Gln14HA-HB2 4.202 1.979 1.35e+009 ga Gln14HB2-HA 1.977 4.203 1.41e+009 ga Gln14HA-HG2 4.203 2.270 6.32e+008 ga Gln14HG2-HA 2.269 4.202 2.21e+009 ga Gln14HN-Leu13HG 8.011 1.568 3.59e+009 ga Arg15HA-HG# 4.263 1.574 2.05e+009 ga Arg15HN-HA 8.009 4.263 6.78e+009 ga Arg15HA-HN 4.264 8.012 2.10e+009 ga Arg15HD#-HB1 3.111 1.830 1.39e+009 ga Arg15HB1-HD# 1.826 3.115 1.39e+009 ga Arg15HN-HB1 8.009 1.828 8.44e+008 ga Arg15HB1-HN 1.827 8.002 7.63e+008 ga Arg15HB2-HA 1.696 4.262 4.36e+009 ga Arg15HB2-HD# 1.694 3.114 1.45e+009 ga Arg15HN-HB2 8.005 1.694 1.23e+009 ga Arg15HB2-HN 1.696 8.001 7.34e+009 ga Lys16HN-Arg15HB2 8.281 1.693 4.04e+008 ga Arg15HB2-Lys16HN 1.696 8.282 4.13e+008 ga Arg15HE-HD# 7.449 3.109 6.86e+008 ga Arg15HD#-HE 3.110 7.449 8.21e+008 ga Arg15HD#-Lys17HB2 3.112 1.695 1.53e+009 ga Arg15HD#-HG# 3.110 1.573 4.13e+009 ga Arg15HG#-HD# 1.575 3.113 4.17e+009 ga Arg15HE-HG# 7.450 1.575 3.08e+008 ga Arg15HG#-HE 1.574 7.450 4.23e+008 ga Arg15HG#-HN 1.573 8.018 3.02e+009 ga Lys16HN-HA 8.281 4.265 2.78e+009 ga Lys16HA-HN 4.265 8.282 3.02e+009 ga Lys17HN-Lys16HA 7.924 4.269 3.05e+009 ga Lys16HA-Lys17HN 4.269 7.925 3.05e+009 ga Lys16HB1-HA 1.845 4.268 4.16e+009 ga Lys16HN-HB1 8.281 1.847 1.19e+009 ga Lys16HB1-HN 1.844 8.282 1.32e+009 ga Lys17HN-Lys16HB1 7.926 1.850 1.31e+009 ga Lys16HB1-Lys17HN 1.848 7.925 6.10e+008 ga Lys16HB2-HA 1.738 4.268 1.43e+009 ga Lys16HB2-HG# 1.735 1.448 1.47e+009 ga Lys16HN-HB2 8.281 1.737 1.29e+009 ga Lys16HB2-HN 1.737 8.282 1.51e+009 ga Lys17HN-Lys16HB2 7.924 1.736 3.15e+008 ga Lys16HB2-Lys17HN 1.738 7.925 1.36e+008 ga Lys16HD#-Arg15HA 1.575 4.263 2.53e+009 ga Lys16HN-HD# 8.282 1.575 3.75e+008 ga Lys16HD#-HN 1.575 8.282 3.84e+008 ga Lys16HA-HG# 4.269 1.449 1.35e+009 ga Lys16HG#-HA 1.446 4.269 1.66e+009 ga Lys16HN-HG# 8.281 1.443 4.23e+008 ga Lys16HG#-HN 1.448 8.282 6.37e+008 ga Lys16HG#-Lys17HN 1.444 7.925 3.29e+008 ga Lys17HA-HB2 4.102 1.704 1.29e+009 ga Lys17HN-HA 7.924 4.102 9.39e+008 ga Lys17HA-HN 4.102 7.924 8.56e+008 ga Lys17HA-HB1 4.101 1.788 8.53e+008 ga Lys17HB1-HA 1.785 4.100 1.12e+009 ga Lys17HN-HB1 7.924 1.787 5.22e+008 ga Lys17HB1-HN 1.785 7.924 5.57e+008 ga Lys17HB2-HN 1.695 7.924 8.12e+008 ga Lys17HA-HG# 4.102 1.378 8.45e+008 ga Lys17HG#-HA 1.386 4.102 6.23e+008 ga Lys17HN-HG# 7.923 1.384 3.35e+008 ga Lys17HG#-HN 1.383 7.925 4.72e+008 ga Lys17HN-Arg15HB2 7.924 1.694 1.02e+009 ga Lys16HN-Lys17HN 8.281 7.925 4.16e+008 ga Lys17HN-Lys16HN 7.924 8.282 5.50e+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 ppm . . . 4.5 . . 30595 1 2 . . H 1 H . . 9 ppm . . . 4.5 . . 30595 1 stop_ save_