data_30594 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30594 _Entry.Title ; CSP1-cyc(Orn6D10) ; _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' 30594 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. . . . 30594 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30594 'modulator for pneumococcal quorum sensing' . 30594 'synthetic cyclic peptide' . 30594 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30594 spectral_peak_list 1 30594 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 30594 '15N chemical shifts' 12 30594 '1H chemical shifts' 99 30594 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' 30594 1 . . 2020-01-06 2019-03-21 original author 'original release' 30594 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OC2 . 30594 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30594 _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. . . . 30594 1 2 J. Lin J. . . . 30594 1 3 A. Harrington A. . . . 30594 1 4 G. Cornilescu G. . . . 30594 1 5 G. Lau G. . . . 30594 1 6 Y. Tal-Gan Y. . . . 30594 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30594 _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 . . . . . . 30594 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30594 _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 ; EMRLSXFFRNFILQRKK ; _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(ORN) _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2232.716 _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 common 30594 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 . 30594 1 2 . MET . 30594 1 3 . ARG . 30594 1 4 . LEU . 30594 1 5 . SER . 30594 1 6 . ORN . 30594 1 7 . PHE . 30594 1 8 . PHE . 30594 1 9 . ARG . 30594 1 10 . ASN . 30594 1 11 . PHE . 30594 1 12 . ILE . 30594 1 13 . LEU . 30594 1 14 . GLN . 30594 1 15 . ARG . 30594 1 16 . LYS . 30594 1 17 . LYS . 30594 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 30594 1 . MET 2 2 30594 1 . ARG 3 3 30594 1 . LEU 4 4 30594 1 . SER 5 5 30594 1 . ORN 6 6 30594 1 . PHE 7 7 30594 1 . PHE 8 8 30594 1 . ARG 9 9 30594 1 . ASN 10 10 30594 1 . PHE 11 11 30594 1 . ILE 12 12 30594 1 . LEU 13 13 30594 1 . GLN 14 14 30594 1 . ARG 15 15 30594 1 . LYS 16 16 30594 1 . LYS 17 17 30594 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 30594 _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 . . . . . . . . . . . . . 30594 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 30594 _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' . . . . . . . . . . . . . . . . 30594 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 30594 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ORN _Chem_comp.PDB_code ORN _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 ORN _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 30594 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 30594 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30594 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 30594 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30594 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 30594 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 30594 ORN 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)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30594 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 30594 ORN 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 . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 30594 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 30594 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 30594 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 30594 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 30594 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 30594 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 30594 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 30594 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 30594 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 30594 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 30594 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 30594 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 30594 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 30594 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 30594 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 30594 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 30594 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 30594 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 30594 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 30594 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 30594 ORN 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 . 30594 ORN 2 . SING N H no N 2 . 30594 ORN 3 . SING N H2 no N 3 . 30594 ORN 4 . SING CA CB no N 4 . 30594 ORN 5 . SING CA C no N 5 . 30594 ORN 6 . SING CA HA no N 6 . 30594 ORN 7 . SING CB CG no N 7 . 30594 ORN 8 . SING CB HB2 no N 8 . 30594 ORN 9 . SING CB HB3 no N 9 . 30594 ORN 10 . SING CG CD no N 10 . 30594 ORN 11 . SING CG HG2 no N 11 . 30594 ORN 12 . SING CG HG3 no N 12 . 30594 ORN 13 . SING CD NE no N 13 . 30594 ORN 14 . SING CD HD2 no N 14 . 30594 ORN 15 . SING CD HD3 no N 15 . 30594 ORN 16 . SING NE HE1 no N 16 . 30594 ORN 17 . SING NE HE2 no N 17 . 30594 ORN 18 . DOUB C O no N 18 . 30594 ORN 19 . SING C OXT no N 19 . 30594 ORN 20 . SING OXT HXT no N 20 . 30594 ORN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30594 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.9 mM CSP1-cyc(Orn6D10), 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(Orn6D10) 'natural abundance' . . 1 $entity_1 . . 1.9 . . mM . . . . 30594 1 2 DPC deuterium . . . . . . 250 . . mM . . . . 30594 1 3 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 30594 1 4 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 30594 1 5 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 30594 1 6 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 30594 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 30594 _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 30594 1 pH 7.4 . pH 30594 1 pressure 1 . atm 30594 1 temperature 298 . K 30594 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30594 _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' . . 30594 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30594 1 . 'structure calculation' 30594 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30594 _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 . . 30594 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30594 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 30594 _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 30594 _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 . . . 30594 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 30594 _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 . . . . . . . . . . . . . . . . 30594 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30594 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30594 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30594 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30594 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 30594 _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 . . . . . 30594 1 H 1 water protons . . . . ppm 4.771 na direct 1.0 . . . . . 30594 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 na indirect 0.10132912 . . . . . 30594 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 30594 _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' . . . 30594 1 2 '2D 1H-1H TOCSY' . . . 30594 1 3 '2D 1H-1H NOESY' . . . 30594 1 4 '2D 1H-15N HSQC' . . . 30594 1 5 '2D 1H-13C HSQC' . . . 30594 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 4.573 0.00 . . . . . . A 2 MET HA . 30594 1 2 . 1 . 1 2 2 MET HB2 H 1 2.130 0.00 . . . . . . A 2 MET HB2 . 30594 1 3 . 1 . 1 2 2 MET HG2 H 1 2.648 0.00 . . . . . . A 2 MET HG2 . 30594 1 4 . 1 . 1 2 2 MET HG3 H 1 2.628 0.01 . . . . . . A 2 MET HG3 . 30594 1 5 . 1 . 1 2 2 MET CA C 13 55.873 0.00 . . . . . . A 2 MET CA . 30594 1 6 . 1 . 1 3 3 ARG H H 1 8.855 0.00 . . . . . . A 3 ARG H . 30594 1 7 . 1 . 1 3 3 ARG HA H 1 4.403 0.00 . . . . . . A 3 ARG HA . 30594 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.876 0.00 . . . . . . A 3 ARG HB2 . 30594 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.711 0.00 . . . . . . A 3 ARG HB3 . 30594 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.656 0.00 . . . . . . A 3 ARG HG2 . 30594 1 11 . 1 . 1 3 3 ARG HD2 H 1 3.245 0.00 . . . . . . A 3 ARG HD2 . 30594 1 12 . 1 . 1 3 3 ARG CA C 13 56.923 0.00 . . . . . . A 3 ARG CA . 30594 1 13 . 1 . 1 3 3 ARG N N 15 123.869 0.00 . . . . . . A 3 ARG N . 30594 1 14 . 1 . 1 4 4 LEU H H 1 8.716 0.00 . . . . . . A 4 LEU H . 30594 1 15 . 1 . 1 4 4 LEU HA H 1 4.298 0.00 . . . . . . A 4 LEU HA . 30594 1 16 . 1 . 1 4 4 LEU HB2 H 1 1.819 0.00 . . . . . . A 4 LEU HB2 . 30594 1 17 . 1 . 1 4 4 LEU HB3 H 1 1.725 0.00 . . . . . . A 4 LEU HB3 . 30594 1 18 . 1 . 1 4 4 LEU HD11 H 1 0.996 0.00 . . . . . . A 4 LEU HD11 . 30594 1 19 . 1 . 1 4 4 LEU HD12 H 1 0.996 0.00 . . . . . . A 4 LEU HD12 . 30594 1 20 . 1 . 1 4 4 LEU HD13 H 1 0.996 0.00 . . . . . . A 4 LEU HD13 . 30594 1 21 . 1 . 1 4 4 LEU HD21 H 1 0.944 0.00 . . . . . . A 4 LEU HD21 . 30594 1 22 . 1 . 1 4 4 LEU HD22 H 1 0.944 0.00 . . . . . . A 4 LEU HD22 . 30594 1 23 . 1 . 1 4 4 LEU HD23 H 1 0.944 0.00 . . . . . . A 4 LEU HD23 . 30594 1 24 . 1 . 1 4 4 LEU CA C 13 56.909 0.00 . . . . . . A 4 LEU CA . 30594 1 25 . 1 . 1 4 4 LEU CB C 13 42.219 0.00 . . . . . . A 4 LEU CB . 30594 1 26 . 1 . 1 4 4 LEU N N 15 120.743 0.00 . . . . . . A 4 LEU N . 30594 1 27 . 1 . 1 5 5 SER H H 1 8.237 0.00 . . . . . . A 5 SER H . 30594 1 28 . 1 . 1 5 5 SER HA H 1 4.214 0.00 . . . . . . A 5 SER HA . 30594 1 29 . 1 . 1 5 5 SER HB2 H 1 3.979 0.00 . . . . . . A 5 SER HB2 . 30594 1 30 . 1 . 1 5 5 SER HB3 H 1 3.918 0.00 . . . . . . A 5 SER HB3 . 30594 1 31 . 1 . 1 5 5 SER CA C 13 61.529 0.00 . . . . . . A 5 SER CA . 30594 1 32 . 1 . 1 5 5 SER CB C 13 62.997 0.00 . . . . . . A 5 SER CB . 30594 1 33 . 1 . 1 5 5 SER N N 15 113.523 0.00 . . . . . . A 5 SER N . 30594 1 34 . 1 . 1 6 6 ORN H H 1 7.859 0.00 . . . . . . A 6 ORN H . 30594 1 35 . 1 . 1 6 6 ORN N N 15 119.246 0.00 . . . . . . A 6 ORN N . 30594 1 36 . 1 . 1 6 6 ORN CA C 13 57.370 0.00 . . . . . . A 6 ORN CA . 30594 1 37 . 1 . 1 6 6 ORN HA H 1 4.092 0.00 . . . . . . A 6 ORN HA . 30594 1 38 . 1 . 1 6 6 ORN HB2 H 1 1.692 0.00 . . . . . . A 6 ORN HB2 . 30594 1 39 . 1 . 1 6 6 ORN HB3 H 1 1.618 0.00 . . . . . . A 6 ORN HB3 . 30594 1 40 . 1 . 1 6 6 ORN HD2 H 1 2.859 0.01 . . . . . . A 6 ORN HD2 . 30594 1 41 . 1 . 1 6 6 ORN HG2 H 1 1.440 0.00 . . . . . . A 6 ORN HG2 . 30594 1 42 . 1 . 1 6 6 ORN HG3 H 1 1.399 0.00 . . . . . . A 6 ORN HG3 . 30594 1 43 . 1 . 1 7 7 PHE H H 1 7.778 0.00 . . . . . . A 7 PHE H . 30594 1 44 . 1 . 1 7 7 PHE HA H 1 4.417 0.00 . . . . . . A 7 PHE HA . 30594 1 45 . 1 . 1 7 7 PHE HB2 H 1 2.953 0.00 . . . . . . A 7 PHE HB2 . 30594 1 46 . 1 . 1 7 7 PHE HB3 H 1 2.835 0.00 . . . . . . A 7 PHE HB3 . 30594 1 47 . 1 . 1 7 7 PHE HD2 H 1 7.113 0.00 . . . . . . A 7 PHE HD2 . 30594 1 48 . 1 . 1 7 7 PHE HE2 H 1 7.245 0.00 . . . . . . A 7 PHE HE2 . 30594 1 49 . 1 . 1 7 7 PHE HZ H 1 7.205 0.00 . . . . . . A 7 PHE HZ . 30594 1 50 . 1 . 1 7 7 PHE CA C 13 59.141 0.00 . . . . . . A 7 PHE CA . 30594 1 51 . 1 . 1 7 7 PHE N N 15 117.221 0.00 . . . . . . A 7 PHE N . 30594 1 52 . 1 . 1 8 8 PHE H H 1 7.705 0.00 . . . . . . A 8 PHE H . 30594 1 53 . 1 . 1 8 8 PHE HA H 1 4.212 0.00 . . . . . . A 8 PHE HA . 30594 1 54 . 1 . 1 8 8 PHE HB2 H 1 3.160 0.00 . . . . . . A 8 PHE HB2 . 30594 1 55 . 1 . 1 8 8 PHE HB3 H 1 2.910 0.00 . . . . . . A 8 PHE HB3 . 30594 1 56 . 1 . 1 8 8 PHE HE2 H 1 7.248 0.00 . . . . . . A 8 PHE HE2 . 30594 1 57 . 1 . 1 8 8 PHE HZ H 1 7.208 0.00 . . . . . . A 8 PHE HZ . 30594 1 58 . 1 . 1 8 8 PHE N N 15 116.248 0.00 . . . . . . A 8 PHE N . 30594 1 59 . 1 . 1 9 9 ARG H H 1 8.093 0.00 . . . . . . A 9 ARG H . 30594 1 60 . 1 . 1 9 9 ARG HA H 1 4.389 0.00 . . . . . . A 9 ARG HA . 30594 1 61 . 1 . 1 9 9 ARG HB2 H 1 1.838 0.00 . . . . . . A 9 ARG HB2 . 30594 1 62 . 1 . 1 9 9 ARG HB3 H 1 1.707 0.00 . . . . . . A 9 ARG HB3 . 30594 1 63 . 1 . 1 9 9 ARG HG2 H 1 1.605 0.00 . . . . . . A 9 ARG HG2 . 30594 1 64 . 1 . 1 9 9 ARG HG3 H 1 1.559 0.00 . . . . . . A 9 ARG HG3 . 30594 1 65 . 1 . 1 9 9 ARG HD2 H 1 3.180 0.00 . . . . . . A 9 ARG HD2 . 30594 1 66 . 1 . 1 9 9 ARG CA C 13 55.401 0.00 . . . . . . A 9 ARG CA . 30594 1 67 . 1 . 1 9 9 ARG N N 15 118.738 0.00 . . . . . . A 9 ARG N . 30594 1 68 . 1 . 1 11 11 PHE H H 1 7.574 0.00 . . . . . . A 11 PHE H . 30594 1 69 . 1 . 1 11 11 PHE HA H 1 4.613 0.00 . . . . . . A 11 PHE HA . 30594 1 70 . 1 . 1 11 11 PHE HB2 H 1 3.199 0.00 . . . . . . A 11 PHE HB2 . 30594 1 71 . 1 . 1 11 11 PHE HB3 H 1 2.973 0.00 . . . . . . A 11 PHE HB3 . 30594 1 72 . 1 . 1 12 12 ILE H H 1 7.985 0.00 . . . . . . A 12 ILE H . 30594 1 73 . 1 . 1 12 12 ILE HA H 1 4.236 0.00 . . . . . . A 12 ILE HA . 30594 1 74 . 1 . 1 12 12 ILE HB H 1 1.918 0.00 . . . . . . A 12 ILE HB . 30594 1 75 . 1 . 1 12 12 ILE HG12 H 1 1.387 0.00 . . . . . . A 12 ILE HG12 . 30594 1 76 . 1 . 1 12 12 ILE HG13 H 1 1.022 0.00 . . . . . . A 12 ILE HG13 . 30594 1 77 . 1 . 1 12 12 ILE HG21 H 1 0.857 0.00 . . . . . . A 12 ILE HG21 . 30594 1 78 . 1 . 1 12 12 ILE HG22 H 1 0.857 0.00 . . . . . . A 12 ILE HG22 . 30594 1 79 . 1 . 1 12 12 ILE HG23 H 1 0.857 0.00 . . . . . . A 12 ILE HG23 . 30594 1 80 . 1 . 1 12 12 ILE HD11 H 1 0.821 0.00 . . . . . . A 12 ILE HD11 . 30594 1 81 . 1 . 1 12 12 ILE HD12 H 1 0.821 0.00 . . . . . . A 12 ILE HD12 . 30594 1 82 . 1 . 1 12 12 ILE HD13 H 1 0.821 0.00 . . . . . . A 12 ILE HD13 . 30594 1 83 . 1 . 1 12 12 ILE CA C 13 61.718 0.00 . . . . . . A 12 ILE CA . 30594 1 84 . 1 . 1 13 13 LEU H H 1 8.429 0.00 . . . . . . A 13 LEU H . 30594 1 85 . 1 . 1 13 13 LEU HA H 1 4.365 0.00 . . . . . . A 13 LEU HA . 30594 1 86 . 1 . 1 13 13 LEU HB2 H 1 1.662 0.00 . . . . . . A 13 LEU HB2 . 30594 1 87 . 1 . 1 13 13 LEU HB3 H 1 1.612 0.00 . . . . . . A 13 LEU HB3 . 30594 1 88 . 1 . 1 13 13 LEU HD11 H 1 0.897 0.00 . . . . . . A 13 LEU HD11 . 30594 1 89 . 1 . 1 13 13 LEU HD12 H 1 0.897 0.00 . . . . . . A 13 LEU HD12 . 30594 1 90 . 1 . 1 13 13 LEU HD13 H 1 0.897 0.00 . . . . . . A 13 LEU HD13 . 30594 1 91 . 1 . 1 13 13 LEU HD21 H 1 0.841 0.00 . . . . . . A 13 LEU HD21 . 30594 1 92 . 1 . 1 13 13 LEU HD22 H 1 0.841 0.00 . . . . . . A 13 LEU HD22 . 30594 1 93 . 1 . 1 13 13 LEU HD23 H 1 0.841 0.00 . . . . . . A 13 LEU HD23 . 30594 1 94 . 1 . 1 13 13 LEU CA C 13 55.834 0.00 . . . . . . A 13 LEU CA . 30594 1 95 . 1 . 1 13 13 LEU CB C 13 42.215 0.00 . . . . . . A 13 LEU CB . 30594 1 96 . 1 . 1 13 13 LEU N N 15 123.798 0.00 . . . . . . A 13 LEU N . 30594 1 97 . 1 . 1 14 14 GLN H H 1 8.206 0.00 . . . . . . A 14 GLN H . 30594 1 98 . 1 . 1 14 14 GLN HA H 1 4.351 0.00 . . . . . . A 14 GLN HA . 30594 1 99 . 1 . 1 14 14 GLN HB2 H 1 2.021 0.00 . . . . . . A 14 GLN HB2 . 30594 1 100 . 1 . 1 14 14 GLN HB3 H 1 1.908 0.00 . . . . . . A 14 GLN HB3 . 30594 1 101 . 1 . 1 14 14 GLN HG2 H 1 2.258 0.01 . . . . . . A 14 GLN HG2 . 30594 1 102 . 1 . 1 14 14 GLN CA C 13 55.596 0.00 . . . . . . A 14 GLN CA . 30594 1 103 . 1 . 1 14 14 GLN CB C 13 29.926 0.00 . . . . . . A 14 GLN CB . 30594 1 104 . 1 . 1 14 14 GLN N N 15 120.833 0.00 . . . . . . A 14 GLN N . 30594 1 105 . 1 . 1 15 15 ARG H H 1 8.419 0.00 . . . . . . A 15 ARG H . 30594 1 106 . 1 . 1 15 15 ARG HA H 1 4.368 0.00 . . . . . . A 15 ARG HA . 30594 1 107 . 1 . 1 15 15 ARG HB2 H 1 1.858 0.00 . . . . . . A 15 ARG HB2 . 30594 1 108 . 1 . 1 15 15 ARG HB3 H 1 1.734 0.00 . . . . . . A 15 ARG HB3 . 30594 1 109 . 1 . 1 15 15 ARG HD2 H 1 3.179 0.00 . . . . . . A 15 ARG HD2 . 30594 1 110 . 1 . 1 15 15 ARG HE H 1 7.478 0.02 . . . . . . A 15 ARG HE . 30594 1 111 . 1 . 1 15 15 ARG CA C 13 55.053 0.00 . . . . . . A 15 ARG CA . 30594 1 112 . 1 . 1 15 15 ARG N N 15 122.825 0.00 . . . . . . A 15 ARG N . 30594 1 113 . 1 . 1 16 16 LYS H H 1 8.448 0.00 . . . . . . A 16 LYS H . 30594 1 114 . 1 . 1 16 16 LYS HA H 1 4.266 0.00 . . . . . . A 16 LYS HA . 30594 1 115 . 1 . 1 16 16 LYS HB2 H 1 1.818 0.00 . . . . . . A 16 LYS HB2 . 30594 1 116 . 1 . 1 16 16 LYS HB3 H 1 1.713 0.00 . . . . . . A 16 LYS HB3 . 30594 1 117 . 1 . 1 16 16 LYS HG2 H 1 1.416 0.00 . . . . . . A 16 LYS HG2 . 30594 1 118 . 1 . 1 16 16 LYS HE2 H 1 3.184 0.00 . . . . . . A 16 LYS HE2 . 30594 1 119 . 1 . 1 16 16 LYS CA C 13 56.497 0.00 . . . . . . A 16 LYS CA . 30594 1 120 . 1 . 1 16 16 LYS CB C 13 33.190 0.00 . . . . . . A 16 LYS CB . 30594 1 121 . 1 . 1 16 16 LYS N N 15 123.412 0.00 . . . . . . A 16 LYS N . 30594 1 122 . 1 . 1 17 17 LYS H H 1 7.996 0.00 . . . . . . A 17 LYS H . 30594 1 123 . 1 . 1 17 17 LYS HA H 1 4.108 0.00 . . . . . . A 17 LYS HA . 30594 1 124 . 1 . 1 17 17 LYS HB2 H 1 1.784 0.00 . . . . . . A 17 LYS HB2 . 30594 1 125 . 1 . 1 17 17 LYS HB3 H 1 1.700 0.00 . . . . . . A 17 LYS HB3 . 30594 1 126 . 1 . 1 17 17 LYS HG2 H 1 1.386 0.00 . . . . . . A 17 LYS HG2 . 30594 1 127 . 1 . 1 17 17 LYS HE2 H 1 2.968 0.00 . . . . . . A 17 LYS HE2 . 30594 1 128 . 1 . 1 17 17 LYS CA C 13 57.888 0.00 . . . . . . A 17 LYS CA . 30594 1 129 . 1 . 1 17 17 LYS CB C 13 33.726 0.00 . . . . . . A 17 LYS CB . 30594 1 130 . 1 . 1 17 17 LYS N N 15 128.487 0.00 . . . . . . A 17 LYS N . 30594 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 30594 _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-Arg3HA 4.571 4.403 1.98e+008 ga Met2HA-Arg3HB1 4.573 1.876 7.29e+008 ga Met2HA-Arg3HB2 4.572 1.708 4.61e+008 ga Arg3HN-Met2HA 8.856 4.575 4.99e+008 ga Met2HA-Arg3HN 4.574 8.855 9.51e+008 ga Met2HA-HB1 4.573 2.131 3.92e+009 ga Met2HB1-HA 2.131 4.571 2.11e+009 ga Arg3HN-Met2HB1 8.855 2.131 5.72e+008 ga Met2HB1-Arg3HN 2.130 8.856 3.22e+008 ga Leu4HN-Met2HB1 8.716 2.130 4.14e+009 ga Met2HB1-Leu4HN 2.130 8.715 1.73e+009 ga Met2HB1-Ser5HB1 2.131 3.981 1.55e+008 ga Met2HB1-Ser5HB2 2.130 3.918 1.86e+008 ga Met2HB1-Ser5HN 2.129 8.237 9.14e+008 ga Met2HG1-HA 2.646 4.573 4.50e+008 ga Met2HG1-HB1 2.650 2.129 1.95e+009 ga Met2HG2-HA 2.623 4.575 1.38e+009 ga Met2HG2-HB1 2.626 2.128 2.74e+009 ga Met2HG2-Leu4HD2# 2.635 0.944 5.82e+008 ga Arg3HA-Met2HB1 4.403 2.129 1.87e+009 ga Arg3HA-HD# 4.403 3.245 7.30e+008 ga Arg3HN-HA 8.855 4.402 5.13e+008 ga Arg3HA-HN 4.402 8.856 3.75e+008 ga Arg3HA-Leu4HA 4.404 4.299 2.07e+008 ga Leu4HN-Arg3HA 8.714 4.403 2.30e+009 ga Arg3HA-Leu4HN 4.403 8.715 2.39e+009 ga Ser5HN-Arg3HA 8.233 4.403 4.78e+008 ga Arg3HA-Ser5HN 4.402 8.235 1.66e+009 ga Arg3HA-HB1 4.403 1.878 7.30e+010 ga Arg3HB1-HA 1.874 4.403 7.71e+010 ga Arg3HD#-HB1 3.243 1.881 4.01e+009 ga Arg3HB1-HD# 1.875 3.244 3.19e+009 ga Arg3HN-HB1 8.855 1.877 1.39e+009 ga Arg3HB1-HN 1.872 8.855 7.36e+008 ga Leu4HN-Arg3HB1 8.714 1.873 1.49e+009 ga Arg3HB1-Leu4HN 1.872 8.716 1.14e+009 ga Arg3HB1-Ser5HN 1.883 8.236 5.06e+008 ga Arg3HD#-HB2 3.243 1.712 4.36e+009 ga Arg3HB2-HD# 1.711 3.244 2.34e+009 ga Arg3HN-HB2 8.856 1.713 5.21e+008 ga Arg3HB2-HN 1.713 8.856 2.47e+008 ga Arg3HA-HG# 4.403 1.651 7.22e+010 ga Arg3HG#-HA 1.655 4.403 7.40e+010 ga Arg3HD#-HG# 3.243 1.657 6.07e+009 ga Arg3HG#-HD# 1.655 3.244 4.99e+009 ga Arg3HN-HG# 8.853 1.659 4.27e+008 ga Arg3HG#-HN 1.659 8.854 2.03e+008 ga Arg3HG#-Leu4HN 1.657 8.715 1.49e+010 ga Arg3HN-Leu4HN 8.855 8.716 2.27e+008 ga Leu4HN-HA 8.716 4.298 1.92e+009 ga Leu4HA-HN 4.297 8.716 1.94e+009 ga Ser5HN-Leu4HA 8.237 4.297 9.09e+008 ga Leu4HA-Ser5HN 4.297 8.238 1.34e+009 ga Orn6HN-Leu4HA 7.852 4.300 1.22e+010 ga Leu4HA-Orn6HN 4.295 7.858 1.37e+010 ga Phe7HD#-Leu4HA 7.113 4.298 9.25e+008 ga Leu4HA-Phe7HD# 4.298 7.113 3.31e+008 ga Leu4HA-Phe8HZ 4.297 7.203 1.56e+008 ga Leu4HA-HB1 4.296 1.823 7.32e+010 ga Leu4HB1-HA 1.819 4.297 7.80e+010 ga Leu4HN-HB1 8.715 1.819 3.96e+009 ga Leu4HB1-HN 1.817 8.716 3.79e+009 ga Leu4HB1-Ser5HA 1.818 4.214 3.92e+008 ga Ser5HN-Leu4HB1 8.236 1.821 1.56e+009 ga Leu4HB1-Ser5HN 1.818 8.237 1.42e+009 ga Phe8HE#-Leu4HB1 7.247 1.823 3.50e+008 ga Leu4HB1-Phe8HE# 1.818 7.249 4.48e+008 ga Phe8HN-Leu4HB1 7.708 1.824 1.85e+008 ga Leu4HB1-Phe8HN 1.817 7.707 2.94e+008 ga Phe8HZ-Leu4HB1 7.207 1.821 2.03e+008 ga Leu4HB1-Phe8HZ 1.818 7.207 2.00e+008 ga Leu4HA-HB2 4.298 1.729 7.00e+010 ga Leu4HB2-HA 1.730 4.298 7.77e+010 ga Leu4HN-HB2 8.716 1.724 1.96e+009 ga Leu4HB2-HN 1.726 8.717 7.39e+008 ga Leu4HB2-Ser5HA 1.726 4.214 3.13e+007 ga Ser5HN-Leu4HB2 8.236 1.725 2.88e+008 ga Leu4HB2-Ser5HN 1.723 8.237 1.74e+009 ga Leu4HB2-Phe8HE# 1.723 7.248 1.48e+009 ga Phe8HZ-Leu4HB2 7.209 1.723 2.07e+008 ga Leu4HB2-Phe8HZ 1.729 7.206 3.28e+008 ga Met2HB1-Leu4HD1# 2.133 0.997 3.94e+009 ga Leu4HD1#-Met2HB1 0.996 2.129 4.80e+009 ga Arg3HA-Leu4HD1# 4.404 0.995 1.92e+008 ga Leu4HD1#-Arg3HA 0.994 4.404 1.82e+008 ga Leu4HB1-HD1# 1.816 0.996 7.67e+009 ga Leu4HD1#-HB1 0.997 1.821 7.53e+009 ga Leu4HB2-HD1# 1.727 0.997 2.28e+009 ga Leu4HD1#-HB2 0.997 1.726 3.47e+009 ga Leu4HN-HD1# 8.715 0.997 7.66e+008 ga Leu4HD1#-HN 0.997 8.716 8.54e+008 ga Ser5HN-Leu4HD1# 8.235 0.997 2.08e+008 ga Leu4HD1#-Ser5HN 0.996 8.237 3.67e+008 ga Orn6HB1-Leu4HD1# 1.694 0.985 9.62e+008 ga Leu4HD1#-Orn6HB1 0.986 1.693 1.40e+009 ga Phe7HD#-Leu4HD1# 7.113 0.997 3.48e+008 ga Leu4HD1#-Phe7HD# 0.998 7.113 1.54e+008 ga Leu4HD1#-Phe8HE# 0.995 7.248 6.48e+008 ga Phe8HZ-Leu4HD1# 7.207 0.997 3.31e+008 ga Leu4HD1#-Phe8HZ 0.997 7.207 2.82e+008 ga Met2HB1-Leu4HD2# 2.132 0.946 3.99e+009 ga Leu4HD2#-Met2HB1 0.944 2.130 2.99e+009 ga Arg3HA-Leu4HD2# 4.406 0.943 5.59e+008 ga Leu4HD2#-Arg3HA 0.944 4.407 3.04e+008 ga Leu4HB1-HD2# 1.815 0.944 4.87e+009 ga Leu4HD2#-HB1 0.943 1.821 5.40e+009 ga Leu4HB2-HD2# 1.723 0.944 3.50e+009 ga Leu4HD2#-HB2 0.943 1.722 4.00e+009 ga Leu4HN-HD2# 8.715 0.945 8.32e+008 ga Leu4HD2#-HN 0.944 8.716 8.29e+008 ga Ser5HN-Leu4HD2# 8.237 0.946 3.76e+008 ga Leu4HD2#-Ser5HN 0.943 8.236 4.20e+008 ga Orn6HB2-Leu4HD2# 1.620 0.939 3.53e+009 ga Leu4HD2#-Orn6HB2 0.940 1.609 3.13e+009 ga Phe7HD#-Leu4HD2# 7.113 0.945 6.77e+008 ga Leu4HD2#-Phe7HD# 0.944 7.112 6.64e+008 ga Leu4HD2#-Phe8HE# 0.942 7.244 6.64e+008 ga Leu4HD2#-Phe8HZ 0.945 7.206 2.04e+008 ga Leu4HN-Ser5HA 8.715 4.214 1.27e+008 ga Ser5HN-HA 8.237 4.213 1.11e+009 ga Ser5HA-HN 4.212 8.237 1.06e+009 ga Ser5HN-HB1 8.237 3.982 1.23e+009 ga Ser5HB1-HN 3.980 8.238 1.26e+009 ga Orn6HN-Ser5HB1 7.856 3.980 2.20e+008 ga Ser5HB1-Orn6HN 3.978 7.859 3.45e+008 ga Ser5HN-HB2 8.237 3.918 1.40e+009 ga Ser5HB2-HN 3.917 8.237 1.63e+009 ga Orn6HN-Ser5HB2 7.860 3.922 2.49e+008 ga Ser5HB2-Orn6HN 3.915 7.858 2.77e+008 ga Leu4HN-Ser5HN 8.715 8.237 1.20e+009 ga Ser5HN-Leu4HN 8.236 8.716 9.23e+008 ga Orn6HA-HD# 4.094 2.859 7.63e+008 ga Orn6HN-HA 7.862 4.091 1.62e+009 ga Orn6HA-HN 4.089 7.860 1.91e+009 ga Phe7HN-Orn6HA 7.778 4.091 1.29e+009 ga Orn6HA-Phe7HN 4.090 7.779 1.22e+009 ga Phe8HN-Orn6HA 7.706 4.091 7.71e+008 ga Orn6HA-Phe8HN 4.091 7.705 5.77e+008 ga Orn6HA-Ile12HG2# 4.095 0.856 3.58e+009 ga Orn6HB1-Ser5HA 1.694 4.215 7.08e+008 ga Orn6HA-HB1 4.097 1.693 4.64e+009 ga Orn6HB1-HA 1.691 4.102 6.08e+009 ga Orn6HD#-HB1 2.857 1.693 2.25e+009 ga Orn6HB1-HD# 1.689 2.865 9.32e+008 ga Orn6HB1-HG1 1.692 1.434 5.70e+009 ga Orn6HN-HB1 7.860 1.692 2.82e+009 ga Orn6HB1-HN 1.689 7.860 1.53e+009 ga Phe7HN-Orn6HB1 7.779 1.691 7.39e+008 ga Orn6HB1-Phe7HN 1.690 7.781 7.78e+008 ga Orn6HA-HB2 4.090 1.619 2.94e+009 ga Orn6HB2-HA 1.618 4.090 4.11e+009 ga Orn6HD#-HB2 2.852 1.620 1.73e+009 ga Orn6HB2-HD# 1.617 2.858 6.60e+008 ga Orn6HB2-HG1 1.616 1.437 5.83e+010 ga Orn6HN-HB2 7.861 1.620 7.90e+008 ga Orn6HB2-HN 1.619 7.861 1.08e+009 ga Phe7HN-Orn6HB2 7.779 1.620 4.58e+008 ga Orn6HB2-Phe7HN 1.619 7.778 7.38e+008 ga Orn6HD#-Arg3HD# 2.860 3.252 8.27e+008 ga Orn6HD#-HN 2.845 7.862 5.97e+008 ga Orn6HA-HG1 4.091 1.439 1.22e+009 ga Orn6HG1-HA 1.441 4.089 3.23e+008 ga Orn6HD#-HG1 2.854 1.443 2.89e+009 ga Orn6HG1-HD# 1.441 2.865 1.48e+009 ga Orn6HN-HG1 7.858 1.440 2.26e+008 ga Orn6HG1-HN 1.443 7.860 4.40e+008 ga Phe7HN-Orn6HG1 7.780 1.442 2.70e+008 ga Orn6HG1-Phe7HN 1.445 7.780 3.02e+008 ga Orn6HA-HG2 4.091 1.401 4.20e+008 ga Orn6HG2-HA 1.400 4.092 5.40e+009 ga Orn6HD#-HG2 2.860 1.397 2.74e+009 ga Orn6HG2-HD# 1.397 2.864 1.17e+009 ga Orn6HN-HG2 7.858 1.401 3.90e+008 ga Orn6HG2-HN 1.399 7.859 5.18e+008 ga Orn6HG2-Phe7HN 1.395 7.779 3.56e+008 ga Orn6HN-Ser5HA 7.857 4.213 3.93e+008 ga Ser5HN-Orn6HN 8.237 7.858 3.20e+008 ga Orn6HN-Ser5HN 7.858 8.237 4.71e+008 ga Orn6HN-Phe7HA 7.855 4.415 6.84e+008 ga Phe7HD#-HA 7.114 4.418 1.82e+009 ga Phe7HA-HD# 4.417 7.114 8.91e+008 ga Phe7HN-HA 7.779 4.420 1.22e+009 ga Phe7HA-HN 4.418 7.780 1.46e+009 ga Phe8HN-Phe7HA 7.705 4.418 5.58e+008 ga Phe7HA-Phe8HN 4.416 7.705 7.91e+008 ga Phe7HA-Phe8HZ 4.417 7.206 1.45e+008 ga Phe7HB1-Leu4HA 2.954 4.298 3.27e+008 ga Phe7HB1-Leu4HD2# 2.954 0.946 3.27e+008 ga Phe7HA-HB1 4.417 2.956 1.69e+009 ga Phe7HB1-HA 2.953 4.418 1.92e+009 ga Phe7HB1-HB2 2.949 2.833 1.12e+009 ga Phe7HB1-HD# 2.953 7.114 5.14e+008 ga Phe7HB1-HE# 2.953 7.247 1.23e+010 ga Phe7HN-HB1 7.777 2.956 9.81e+008 ga Phe7HB1-HN 2.953 7.777 1.62e+009 ga Phe7HB1-HZ 2.948 7.206 1.37e+008 ga Phe8HN-Phe7HB1 7.704 2.950 5.23e+008 ga Phe7HB1-Phe8HN 2.951 7.705 6.85e+008 ga Phe7HB1-Leu13HD1# 2.959 0.897 3.74e+008 ga Phe7HB2-Leu4HA 2.835 4.299 3.51e+008 ga Phe7HB2-Leu4HD2# 2.834 0.945 2.04e+008 ga Phe7HA-HB2 4.416 2.833 1.48e+009 ga Phe7HB2-HA 2.835 4.418 2.57e+009 ga Phe7HB2-HD# 2.834 7.114 1.74e+009 ga Phe7HB2-HE# 2.836 7.246 7.84e+008 ga Phe7HN-HB2 7.777 2.833 1.46e+009 ga Phe7HB2-HN 2.835 7.777 2.44e+009 ga Phe7HB2-HZ 2.840 7.206 2.65e+008 ga Phe8HN-Phe7HB2 7.705 2.835 3.02e+008 ga Phe7HB2-Phe8HN 2.834 7.707 1.13e+009 ga Phe7HD#-Leu4HB1 7.112 1.822 2.84e+008 ga Phe7HD#-Leu4HB2 7.111 1.728 2.83e+009 ga Phe7HD#-Ser5HA 7.110 4.216 1.19e+008 ga Phe7HD#-Ser5HN 7.114 8.237 9.30e+007 ga Phe7HD#-Orn6HA 7.115 4.090 8.77e+009 ga Phe7HD#-Orn6HB2 7.113 1.616 2.82e+008 ga Phe7HD#-Orn6HN 7.112 7.862 1.87e+008 ga Phe7HD#-HN 7.114 7.778 1.05e+009 ga Phe7HD#-Phe8HN 7.113 7.705 3.78e+008 ga Phe7HD#-Leu13HA 7.113 4.368 1.37e+008 ga Phe7HE#-Leu4HB2 7.246 1.723 7.21e+007 ga Phe7HE#-Leu4HD1# 7.246 0.995 4.68e+008 ga Phe7HE#-Leu4HD2# 7.241 0.945 8.54e+008 ga Phe7HE#-Ser5HN 7.246 8.234 2.34e+008 ga Phe7HE#-Orn6HB2 7.244 1.616 2.77e+008 ga Phe7HE#-Orn6HN 7.244 7.857 5.51e+008 ga Phe7HN-HE# 7.777 7.244 3.13e+008 ga Phe7HE#-HN 7.245 7.777 9.38e+008 ga Phe7HE#-Arg9HB2 7.243 1.703 9.84e+008 ga Phe7HE#-Leu13HD2# 7.245 0.841 8.58e+008 ga Phe7HN-Leu4HA 7.776 4.299 1.51e+009 ga Orn6HN-Phe7HN 7.859 7.777 5.73e+008 ga Phe7HN-Orn6HN 7.778 7.859 9.43e+008 ga Phe7HZ-Leu4HD2# 7.206 0.945 3.36e+008 ga Phe7HZ-Leu13HB2 7.204 1.612 1.28e+009 ga Phe8HA-Ser5HB1 4.212 3.982 1.99e+009 ga Phe8HA-Ser5HB2 4.212 3.917 1.94e+009 ga Phe8HA-Orn6HN 4.212 7.859 3.98e+008 ga Phe7HN-Phe8HA 7.776 4.213 2.88e+008 ga Phe8HA-Phe7HN 4.212 7.778 2.45e+008 ga Phe8HA-HE# 4.213 7.249 2.82e+008 ga Phe8HN-HA 7.705 4.211 4.12e+008 ga Phe8HA-HN 4.211 7.705 3.22e+008 ga Phe8HA-HZ 4.211 7.209 1.10e+008 ga Phe8HB1-HB2 3.156 2.909 2.88e+009 ga Phe8HE#-HB1 7.250 3.162 2.47e+009 ga Phe8HB1-HE# 3.157 7.249 2.34e+009 ga Phe8HN-HB1 7.703 3.161 8.93e+008 ga Phe8HB1-HN 3.156 7.705 1.05e+009 ga Phe8HB1-HZ 3.157 7.208 3.54e+008 ga Arg9HN-Phe8HB1 8.092 3.162 1.11e+009 ga Phe8HB1-Arg9HN 3.160 8.093 1.08e+009 ga Phe8HB1-Ile12HD# 3.169 0.822 1.63e+009 ga Phe8HE#-HB2 7.249 2.908 8.29e+009 ga Phe8HB2-HE# 2.911 7.250 7.32e+008 ga Phe8HN-HB2 7.705 2.910 5.82e+008 ga Phe8HB2-HN 2.910 7.705 1.24e+009 ga Phe8HB2-HZ 2.914 7.209 2.77e+008 ga Arg9HN-Phe8HB2 8.092 2.910 3.42e+008 ga Phe8HB2-Arg9HN 2.911 8.093 5.17e+008 ga Phe8HN-HE# 7.704 7.249 7.65e+008 ga Phe8HE#-HN 7.248 7.705 6.97e+008 ga Arg9HN-Phe8HE# 8.092 7.249 2.27e+008 ga Phe8HE#-Arg9HN 7.249 8.094 4.02e+008 ga Orn6HN-Phe8HN 7.859 7.703 9.80e+007 ga Phe8HN-Orn6HN 7.707 7.855 3.11e+008 ga Phe7HN-Phe8HN 7.776 7.705 1.19e+009 ga Phe8HN-Phe7HN 7.704 7.776 1.64e+009 ga Arg9HN-Phe8HN 8.093 7.705 4.91e+008 ga Phe8HN-Arg9HN 7.704 8.094 5.87e+008 ga Phe8HN-Leu13HD2# 7.712 0.841 5.64e+008 ga Phe8HZ-Phe7HN 7.211 7.778 1.66e+008 ga Phe8HZ-HN 7.210 7.702 2.97e+009 ga Arg9HA-HB1 4.394 1.842 7.71e+010 ga Arg9HA-HB2 4.394 1.711 7.90e+010 ga Arg9HA-HG2 4.386 1.557 7.68e+008 ga Arg9HN-HA 8.092 4.389 9.76e+008 ga Arg9HA-HN 4.388 8.093 1.09e+009 ga Arg9HN-HB1 8.093 1.839 7.41e+008 ga Arg9HB1-HN 1.834 8.093 7.90e+008 ga Phe8HN-Arg9HB2 7.708 1.702 2.35e+008 ga Arg9HB2-Phe8HN 1.706 7.707 9.30e+008 ga Arg9HN-HB2 8.092 1.710 9.71e+008 ga Arg9HB2-HN 1.710 8.092 1.03e+009 ga Arg9HD#-Leu4HD1# 3.176 1.002 2.01e+008 ga Arg9HN-HG1 8.093 1.607 4.25e+008 ga Arg9HG1-HN 1.603 8.095 6.21e+008 ga Arg9HD#-HG2 3.180 1.561 3.11e+010 ga Arg9HG2-HD# 1.564 3.185 1.34e+009 ga Arg9HN-HG2 8.094 1.557 6.17e+008 ga Arg9HG2-HN 1.557 8.093 4.06e+008 ga Phe11HA-HB2 4.612 2.969 5.04e+008 ga Phe11HA-HN 4.613 7.574 4.47e+008 ga Phe11HB1-HN 3.199 7.574 5.29e+008 ga Phe11HN-HB2 7.574 2.977 4.69e+008 ga Phe11HB2-HN 2.972 7.574 4.88e+008 ga Phe11HN-Orn6HA 7.573 4.100 2.44e+008 ga Phe11HN-Orn6HD# 7.574 2.867 1.48e+008 ga Ile12HN-HA 7.982 4.237 5.44e+008 ga Ile12HA-HN 4.237 7.983 3.16e+010 ga Leu13HN-Ile12HA 8.430 4.236 2.38e+009 ga Ile12HA-Leu13HN 4.235 8.431 2.24e+009 ga Ile12HA-Gln14HN 4.235 8.207 4.81e+008 ga Ile12HA-HB 4.235 1.920 1.89e+009 ga Ile12HB-HA 1.918 4.235 1.94e+009 ga Ile12HN-HB 7.984 1.919 1.65e+009 ga Ile12HB-HN 1.918 7.985 1.67e+009 ga Leu13HN-Ile12HB 8.427 1.916 1.81e+009 ga Ile12HB-Leu13HN 1.916 8.427 1.85e+009 ga Ile12HA-HD# 4.235 0.820 7.99e+008 ga Ile12HD#-HA 0.822 4.236 1.15e+009 ga Ile12HB-HD# 1.917 0.822 2.49e+009 ga Ile12HD#-HB 0.822 1.919 2.67e+009 ga Ile12HG11-HD# 1.384 0.820 3.13e+009 ga Ile12HD#-HG11 0.822 1.384 5.19e+009 ga Ile12HN-HD# 7.984 0.819 4.58e+008 ga Ile12HD#-HN 0.822 7.985 6.19e+008 ga Ile12HA-HG11 4.236 1.389 8.00e+008 ga Ile12HG11-HA 1.385 4.235 2.19e+010 ga Ile12HB-HG11 1.918 1.385 2.02e+009 ga Ile12HG11-HB 1.386 1.917 2.04e+009 ga Ile12HG11-HG12 1.385 1.023 5.68e+009 ga Ile12HG11-HG2# 1.393 0.855 2.65e+009 ga Leu13HN-Ile12HG11 8.435 1.395 2.23e+009 ga Ile12HG11-Leu13HN 1.386 8.431 3.09e+008 ga Ile12HA-HG12 4.236 1.024 1.10e+009 ga Ile12HG12-HA 1.020 4.236 2.21e+010 ga Ile12HB-HG12 1.918 1.022 1.46e+009 ga Ile12HG12-HB 1.019 1.918 9.74e+008 ga Ile12HN-HG12 7.984 1.022 8.29e+008 ga Ile12HG12-HN 1.022 7.984 9.25e+008 ga Leu13HN-Ile12HG12 8.428 1.022 2.64e+008 ga Ile12HG12-Leu13HN 1.022 8.431 2.53e+008 ga Ile12HG12-Lys17HG# 1.021 1.386 7.67e+009 ga Ile12HA-HG2# 4.235 0.858 2.34e+009 ga Ile12HG2#-HA 0.857 4.236 3.18e+009 ga Ile12HB-HG2# 1.918 0.858 5.27e+009 ga Ile12HG2#-HB 0.857 1.919 5.21e+009 ga Ile12HN-HG2# 7.984 0.858 7.98e+008 ga Ile12HG2#-HN 0.857 7.985 1.04e+009 ga Ile12HG2#-Gln14HB1 0.853 2.021 6.87e+008 ga Ile12HN-Phe8HB1 7.984 3.163 4.16e+009 ga Ile12HN-HG11 7.992 1.389 1.79e+009 ga Leu13HA-HB1 4.366 1.660 6.66e+008 ga Leu13HB1-Ile12HA 1.665 4.236 1.22e+009 ga Leu13HN-HB1 8.428 1.664 1.83e+009 ga Leu13HB1-HN 1.660 8.429 1.49e+009 ga Leu13HB2-Phe8HE# 1.611 7.249 4.68e+008 ga Phe8HN-Leu13HB2 7.703 1.610 6.68e+008 ga Leu13HB2-Phe8HN 1.615 7.705 3.86e+008 ga Leu13HB2-Phe8HZ 1.611 7.207 2.12e+008 ga Ile12HA-Leu13HB2 4.234 1.614 7.95e+008 ga Leu13HB2-Ile12HA 1.617 4.236 7.09e+008 ga Ile12HN-Leu13HB2 7.987 1.609 1.08e+009 ga Leu13HB2-Ile12HN 1.617 7.989 1.67e+009 ga Leu13HA-HB2 4.366 1.610 6.20e+010 ga Leu13HB2-HA 1.609 4.367 7.02e+010 ga Leu13HN-HB2 8.427 1.611 3.75e+009 ga Leu13HB2-HN 1.613 8.428 4.90e+009 ga Gln14HN-Leu13HB2 8.204 1.612 1.21e+009 ga Leu13HB2-Gln14HN 1.610 8.206 5.41e+009 ga Arg15HD#-Leu13HB2 3.179 1.612 1.64e+010 ga Leu13HB2-Arg15HD# 1.612 3.181 1.37e+010 ga Phe7HD#-Leu13HD1# 7.112 0.897 1.57e+008 ga Leu13HD1#-Phe7HD# 0.897 7.113 6.70e+007 ga Phe8HE#-Leu13HD1# 7.247 0.897 1.95e+008 ga Leu13HD1#-Phe8HE# 0.897 7.248 4.72e+009 ga Phe8HZ-Leu13HD1# 7.208 0.898 2.19e+008 ga Leu13HD1#-Phe8HZ 0.897 7.207 2.76e+008 ga Ile12HA-Leu13HD1# 4.234 0.897 4.59e+008 ga Leu13HD1#-Ile12HA 0.900 4.239 6.32e+008 ga Leu13HD1#-Ile12HB 0.895 1.919 5.73e+008 ga Leu13HA-HD1# 4.365 0.898 1.44e+009 ga Leu13HD1#-HA 0.898 4.365 1.74e+009 ga Leu13HB1-HD1# 1.662 0.897 3.31e+009 ga Leu13HD1#-HB1 0.897 1.664 3.82e+009 ga Leu13HB2-HD1# 1.612 0.897 6.20e+009 ga Leu13HD1#-HB2 0.897 1.611 5.91e+009 ga Leu13HN-HD1# 8.430 0.897 4.02e+008 ga Leu13HD1#-HN 0.897 8.429 5.44e+008 ga Gln14HN-Leu13HD1# 8.207 0.897 3.81e+008 ga Leu13HD1#-Gln14HN 0.898 8.208 1.83e+009 ga Phe7HD#-Leu13HD2# 7.112 0.840 1.77e+008 ga Leu13HD2#-Phe7HD# 0.837 7.112 3.34e+007 ga Leu13HD2#-Phe8HE# 0.840 7.249 1.03e+009 ga Phe8HZ-Leu13HD2# 7.209 0.840 2.78e+008 ga Leu13HD2#-Phe8HZ 0.841 7.207 2.28e+008 ga Leu13HA-HD2# 4.365 0.841 3.16e+009 ga Leu13HD2#-HA 0.841 4.365 4.01e+009 ga Leu13HB1-HD2# 1.659 0.840 1.81e+009 ga Leu13HD2#-HB1 0.841 1.662 3.32e+009 ga Leu13HB2-HD2# 1.613 0.840 5.82e+009 ga Leu13HD2#-HB2 0.841 1.611 8.13e+009 ga Leu13HD2#-HN 0.853 8.430 2.24e+009 ga Gln14HN-Leu13HD2# 8.204 0.842 1.84e+009 ga Leu13HD2#-Gln14HN 0.842 8.206 1.37e+009 ga Leu13HN-Ile12HG2# 8.429 0.857 1.73e+009 ga Leu13HN-Ile12HN 8.431 7.985 1.25e+009 ga Gln14HA-HN 4.361 8.208 4.25e+009 ga Arg15HN-Gln14HA 8.419 4.353 3.75e+009 ga Gln14HA-Arg15HN 4.353 8.419 4.11e+009 ga Gln14HA-HB1 4.350 2.023 2.37e+009 ga Gln14HB1-HA 2.020 4.349 3.03e+009 ga Gln14HG#-HB1 2.252 2.016 1.98e+009 ga Gln14HB1-HG# 2.021 2.253 1.63e+009 ga Gln14HN-HB1 8.207 2.022 9.80e+008 ga Gln14HB1-HN 2.019 8.208 1.10e+009 ga Arg15HN-Gln14HB1 8.419 2.025 5.07e+008 ga Gln14HB1-Arg15HN 2.019 8.418 6.00e+008 ga Gln14HA-HB2 4.352 1.908 6.80e+010 ga Gln14HB2-HA 1.908 4.349 7.09e+010 ga Gln14HB1-HB2 2.019 1.909 6.36e+009 ga Gln14HB2-HB1 1.906 2.022 8.77e+009 ga Gln14HN-HB2 8.207 1.908 1.74e+009 ga Gln14HB2-HN 1.907 8.208 1.68e+009 ga Gln14HG#-Ile12HG2# 2.264 0.857 3.20e+008 ga Gln14HA-HG# 4.351 2.274 1.99e+009 ga Gln14HG#-HA 2.260 4.350 2.72e+009 ga Gln14HN-HG# 8.208 2.251 1.15e+009 ga Gln14HG#-HN 2.250 8.208 1.32e+009 ga Arg15HN-Gln14HG# 8.420 2.254 5.80e+009 ga Gln14HG#-Arg15HN 2.262 8.418 6.68e+008 ga Gln14HN-Leu13HA 8.207 4.362 3.80e+009 ga Gln14HN-Leu13HB1 8.205 1.664 2.76e+008 ga Leu13HN-Gln14HN 8.425 8.208 9.02e+008 ga Gln14HN-Leu13HN 8.206 8.426 1.18e+009 ga Gln14HN-Lys17HB2 8.191 1.702 8.51e+009 ga Lys16HN-Arg15HA 8.447 4.368 5.17e+009 ga Arg15HA-Lys16HN 4.367 8.448 8.08e+009 ga Arg15HB1-HA 1.859 4.370 7.35e+010 ga Arg15HD#-HB1 3.182 1.861 7.80e+009 ga Arg15HB1-HD# 1.854 3.185 6.76e+009 ga Arg15HN-HB1 8.418 1.863 6.86e+008 ga Arg15HB1-HN 1.857 8.418 8.75e+008 ga Lys16HN-Arg15HB1 8.450 1.856 7.28e+008 ga Arg15HB1-Lys16HN 1.853 8.451 1.28e+009 ga Arg15HA-HB2 4.369 1.732 7.55e+010 ga Arg15HB2-HA 1.734 4.370 8.10e+010 ga Arg15HD#-HB2 3.180 1.734 5.65e+009 ga Arg15HB2-HD# 1.730 3.183 2.87e+009 ga Arg15HN-HB2 8.418 1.737 1.06e+009 ga Arg15HB2-HN 1.736 8.418 1.05e+009 ga Arg15HD#-Ile12HG2# 3.177 0.855 9.88e+007 ga Arg15HD#-Leu13HD1# 3.176 0.899 3.34e+008 ga Arg15HD#-Leu13HD2# 3.177 0.843 1.88e+009 ga Arg15HD#-HA 3.175 4.372 1.96e+010 ga Arg15HD#-HE 3.178 7.456 2.92e+008 ga Arg15HD#-HN 3.177 8.420 4.14e+008 ga Arg15HE-Gln14HG# 7.499 2.263 8.98e+008 ga Lys16HA-Leu13HB1 4.268 1.662 6.11e+010 ga Lys16HA-HB1 4.266 1.815 1.20e+008 ga Lys16HA-HG# 4.268 1.418 1.43e+009 ga Lys16HN-HA 8.446 4.267 1.32e+009 ga Lys16HA-HN 4.265 8.446 1.84e+009 ga Lys16HA-Lys17HB2 4.266 1.706 9.69e+006 ga Lys16HN-HB1 8.448 1.823 8.07e+008 ga Lys16HB1-HN 1.817 8.449 1.02e+009 ga Lys17HN-Lys16HB1 7.996 1.819 1.42e+009 ga Lys16HB1-Lys17HN 1.815 7.997 1.23e+009 ga Lys16HB2-HE# 1.711 3.188 4.22e+009 ga Lys16HN-HB2 8.448 1.715 2.25e+009 ga Lys16HB2-HN 1.713 8.448 3.55e+009 ga Lys16HE#-HG# 3.185 1.425 6.50e+008 ga Lys16HE#-HN 3.180 8.452 3.91e+008 ga Lys16HE#-Lys17HG# 3.184 1.387 1.97e+008 ga Lys16HN-HG# 8.447 1.414 6.50e+007 ga Lys16HG#-HN 1.415 8.449 6.90e+008 ga Lys17HE#-Lys16HG# 2.968 1.411 1.57e+009 ga Lys16HG#-Lys17HE# 1.412 2.969 1.03e+009 ga Lys17HA-HG# 4.106 1.385 7.37e+008 ga Lys17HN-HA 7.996 4.110 1.40e+009 ga Lys17HA-HN 4.111 7.998 1.32e+009 ga Lys17HA-HB1 4.108 1.787 2.45e+009 ga Lys17HB1-HA 1.784 4.107 2.08e+009 ga Lys17HN-HB1 7.996 1.786 1.67e+008 ga Lys17HB1-HN 1.782 7.998 3.75e+008 ga Lys17HN-HB2 7.996 1.696 1.74e+009 ga Lys17HB2-HN 1.694 7.997 2.04e+009 ga Lys17HE#-Leu13HD2# 2.967 0.843 3.40e+008 ga Lys17HE#-Lys16HB1 2.968 1.822 4.28e+008 ga Lys17HE#-HN 2.969 7.999 1.39e+008 ga Lys17HG#-HN 1.386 7.994 2.13e+009 ga Lys17HN-Arg15HA 7.994 4.367 3.82e+008 ga Lys17HN-Lys16HA 7.997 4.267 5.49e+009 ga Lys17HN-Lys16HN 7.995 8.447 1.66e+009 ga ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 9 ppm . . . 4.5 . . 30594 1 2 . . H 1 H . . 9 ppm . . . 4.5 . . 30594 1 stop_ save_