data_30380 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30380 _Entry.Title ; SFTI-HFRW-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-13 _Entry.Accession_date 2017-12-13 _Entry.Last_release_date 2018-01-09 _Entry.Original_release_date 2018-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_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 C. Schroeder C. I. . . 30380 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30380 spectral_peak_list 1 30380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30380 '15N chemical shifts' 15 30380 '1H chemical shifts' 93 30380 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 1 . . 2018-12-13 . original BMRB . 30380 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BVU 'BMRB Entry Tracking System' 30380 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30380 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.8b00170 _Citation.PubMed_ID 29605997 _Citation.Full_citation . _Citation.Title ; Development of Novel Melanocortin Receptor Agonists Based on the Cyclic Peptide Framework of Sunflower Trypsin Inhibitor-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 61 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3674 _Citation.Page_last 3684 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thomas Durek T. . . . 30380 1 2 Philipp Cromm P. M. . . 30380 1 3 Andrew White A. M. . . 30380 1 4 Christina Schroeder C. I. . . 30380 1 5 Quentin Kaas Q. . . . 30380 1 6 Joachim Weidmann J. . . . 30380 1 7 Abdullah 'Ahmad Fuaad' A. . . . 30380 1 8 Olivier Cheneval O. . . . 30380 1 9 Peta Harvey P. J. . . 30380 1 10 Norelle Daly N. L. . . 30380 1 11 Yang Zhou Y. . . . 30380 1 12 Anita Dellsen A. . . . 30380 1 13 Torben Osterlund T. . . . 30380 1 14 Niklas Larsson N. . . . 30380 1 15 Laurent Knerr L. . . . 30380 1 16 Udo Bauer U. . . . 30380 1 17 Horst Kessler H. . . . 30380 1 18 Minying Cai M. . . . 30380 1 19 Victor Hruby V. J. . . 30380 1 20 Alleyn Plowright A. T. . . 30380 1 21 David Craik D. J. . . 30380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30380 _Assembly.ID 1 _Assembly.Name 'Trypsin inhibitor HFRW-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 . . . . . . 30380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30380 _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 ; CTASIPPICHXRWR ; _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 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1690.023 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CYS . 30380 1 2 . THR . 30380 1 3 . ALA . 30380 1 4 . SER . 30380 1 5 . ILE . 30380 1 6 . PRO . 30380 1 7 . PRO . 30380 1 8 . ILE . 30380 1 9 . CYS . 30380 1 10 . HIS . 30380 1 11 . DPN . 30380 1 12 . ARG . 30380 1 13 . TRP . 30380 1 14 . ARG . 30380 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 . CYS 1 1 30380 1 . THR 2 2 30380 1 . ALA 3 3 30380 1 . SER 4 4 30380 1 . ILE 5 5 30380 1 . PRO 6 6 30380 1 . PRO 7 7 30380 1 . ILE 8 8 30380 1 . CYS 9 9 30380 1 . HIS 10 10 30380 1 . DPN 11 11 30380 1 . ARG 12 12 30380 1 . TRP 13 13 30380 1 . ARG 14 14 30380 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 30380 _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 . 4232 organism . 'Helianthus annuus' 'common sunflower' . . Eukaryota Viridiplantae Helianthus annuus . . . . . . . . . . . . . 30380 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 30380 _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' . . . . . . . . . . . . . . . . 30380 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 30380 _Chem_comp.ID DPN _Chem_comp.Provenance PDB _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPN _Chem_comp.PDB_code DPN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-02-06 _Chem_comp.Modified_date 2013-02-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code DPN _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 30380 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 30380 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30380 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 30380 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 30380 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30380 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30380 DPN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-azanyl-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30380 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 30380 DPN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 30380 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 30380 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 30380 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 30380 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 30380 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 30380 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 30380 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 30380 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 30380 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 30380 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 30380 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 30380 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 30380 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 30380 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 30380 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 30380 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 30380 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 30380 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 30380 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 30380 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 30380 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 30380 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 30380 DPN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 30380 DPN 2 . SING N H no N 2 . 30380 DPN 3 . SING N H2 no N 3 . 30380 DPN 4 . SING CA C no N 4 . 30380 DPN 5 . SING CA CB no N 5 . 30380 DPN 6 . SING CA HA no N 6 . 30380 DPN 7 . DOUB C O no N 7 . 30380 DPN 8 . SING C OXT no N 8 . 30380 DPN 9 . SING OXT HXT no N 9 . 30380 DPN 10 . SING CB CG no N 10 . 30380 DPN 11 . SING CB HB2 no N 11 . 30380 DPN 12 . SING CB HB3 no N 12 . 30380 DPN 13 . DOUB CG CD1 yes N 13 . 30380 DPN 14 . SING CG CD2 yes N 14 . 30380 DPN 15 . SING CD1 CE1 yes N 15 . 30380 DPN 16 . SING CD1 HD1 no N 16 . 30380 DPN 17 . DOUB CD2 CE2 yes N 17 . 30380 DPN 18 . SING CD2 HD2 no N 18 . 30380 DPN 19 . DOUB CE1 CZ yes N 19 . 30380 DPN 20 . SING CE1 HE1 no N 20 . 30380 DPN 21 . SING CE2 CZ yes N 21 . 30380 DPN 22 . SING CE2 HE2 no N 22 . 30380 DPN 23 . SING CZ HZ no N 23 . 30380 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30380 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM AZ2, 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 AZ2 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30380 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 30380 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 30380 1 pressure 1 . Pa 30380 1 temperature 298 . K 30380 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30380 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30380 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30380 1 'peak picking' 30380 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30380 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30380 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30380 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30380 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30380 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30380 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30380 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30380 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30380 4 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 30380 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30380 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30380 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 30380 _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 NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30380 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30380 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30380 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30380 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30380 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 30380 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30380 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 30380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30380 1 2 '2D 1H-1H TOCSY' . . . 30380 1 3 '2D 1H-13C HSQC' . . . 30380 1 4 '2D 1H-15N HSQC' . . . 30380 1 5 '2D 1H-1H COSY' . . . 30380 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS H H 1 8.535 0.003 . . . . . . A 1 CYS H1 . 30380 1 2 . 1 1 1 1 CYS HA H 1 5.156 0.003 . . . . . . A 1 CYS HA . 30380 1 3 . 1 1 1 1 CYS HB2 H 1 3.029 0.003 . . . . . . A 1 CYS HB2 . 30380 1 4 . 1 1 1 1 CYS HB3 H 1 2.804 0.005 . . . . . . A 1 CYS HB3 . 30380 1 5 . 1 1 1 1 CYS CA C 13 56.588 0.000 . . . . . . A 1 CYS CA . 30380 1 6 . 1 1 1 1 CYS CB C 13 46.287 0.027 . . . . . . A 1 CYS CB . 30380 1 7 . 1 1 1 1 CYS N N 15 121.148 0.000 . . . . . . A 1 CYS N . 30380 1 8 . 1 1 2 2 THR H H 1 8.579 0.002 . . . . . . A 2 THR H . 30380 1 9 . 1 1 2 2 THR HA H 1 4.268 0.004 . . . . . . A 2 THR HA . 30380 1 10 . 1 1 2 2 THR HB H 1 4.410 0.003 . . . . . . A 2 THR HB . 30380 1 11 . 1 1 2 2 THR HG21 H 1 1.310 0.003 . . . . . . A 2 THR HG21 . 30380 1 12 . 1 1 2 2 THR HG22 H 1 1.310 0.003 . . . . . . A 2 THR HG22 . 30380 1 13 . 1 1 2 2 THR HG23 H 1 1.310 0.003 . . . . . . A 2 THR HG23 . 30380 1 14 . 1 1 2 2 THR CA C 13 61.827 0.000 . . . . . . A 2 THR CA . 30380 1 15 . 1 1 2 2 THR CB C 13 70.466 0.000 . . . . . . A 2 THR CB . 30380 1 16 . 1 1 2 2 THR CG2 C 13 22.169 0.000 . . . . . . A 2 THR CG2 . 30380 1 17 . 1 1 2 2 THR N N 15 114.450 0.000 . . . . . . A 2 THR N . 30380 1 18 . 1 1 3 3 ALA H H 1 8.393 0.002 . . . . . . A 3 ALA H . 30380 1 19 . 1 1 3 3 ALA HA H 1 4.446 0.004 . . . . . . A 3 ALA HA . 30380 1 20 . 1 1 3 3 ALA HB1 H 1 1.300 0.003 . . . . . . A 3 ALA HB1 . 30380 1 21 . 1 1 3 3 ALA HB2 H 1 1.300 0.003 . . . . . . A 3 ALA HB2 . 30380 1 22 . 1 1 3 3 ALA HB3 H 1 1.300 0.003 . . . . . . A 3 ALA HB3 . 30380 1 23 . 1 1 3 3 ALA CA C 13 51.514 0.000 . . . . . . A 3 ALA CA . 30380 1 24 . 1 1 3 3 ALA CB C 13 17.726 0.000 . . . . . . A 3 ALA CB . 30380 1 25 . 1 1 3 3 ALA N N 15 123.905 0.000 . . . . . . A 3 ALA N . 30380 1 26 . 1 1 4 4 SER H H 1 7.345 0.002 . . . . . . A 4 SER H . 30380 1 27 . 1 1 4 4 SER HA H 1 4.313 0.002 . . . . . . A 4 SER HA . 30380 1 28 . 1 1 4 4 SER HB2 H 1 3.797 0.001 . . . . . . A 4 SER HB2 . 30380 1 29 . 1 1 4 4 SER HB3 H 1 3.680 0.005 . . . . . . A 4 SER HB3 . 30380 1 30 . 1 1 4 4 SER CA C 13 59.139 0.000 . . . . . . A 4 SER CA . 30380 1 31 . 1 1 4 4 SER CB C 13 65.420 0.000 . . . . . . A 4 SER CB . 30380 1 32 . 1 1 4 4 SER N N 15 113.603 0.000 . . . . . . A 4 SER N . 30380 1 33 . 1 1 5 5 ILE H H 1 8.148 0.003 . . . . . . A 5 ILE H . 30380 1 34 . 1 1 5 5 ILE HA H 1 4.206 0.003 . . . . . . A 5 ILE HA . 30380 1 35 . 1 1 5 5 ILE HB H 1 1.711 0.005 . . . . . . A 5 ILE HB . 30380 1 36 . 1 1 5 5 ILE HG12 H 1 1.365 0.004 . . . . . . A 5 ILE HG12 . 30380 1 37 . 1 1 5 5 ILE HG13 H 1 0.965 0.003 . . . . . . A 5 ILE HG13 . 30380 1 38 . 1 1 5 5 ILE HD11 H 1 0.755 0.001 . . . . . . A 5 ILE HD11 . 30380 1 39 . 1 1 5 5 ILE HD12 H 1 0.755 0.001 . . . . . . A 5 ILE HD12 . 30380 1 40 . 1 1 5 5 ILE HD13 H 1 0.755 0.001 . . . . . . A 5 ILE HD13 . 30380 1 41 . 1 1 5 5 ILE CA C 13 57.740 0.000 . . . . . . A 5 ILE CA . 30380 1 42 . 1 1 5 5 ILE CB C 13 39.540 0.000 . . . . . . A 5 ILE CB . 30380 1 43 . 1 1 5 5 ILE CG1 C 13 26.883 0.000 . . . . . . A 5 ILE CG1 . 30380 1 44 . 1 1 5 5 ILE CD1 C 13 16.903 0.000 . . . . . . A 5 ILE CD1 . 30380 1 45 . 1 1 5 5 ILE N N 15 119.455 0.000 . . . . . . A 5 ILE N . 30380 1 46 . 1 1 6 6 PRO HA H 1 5.012 0.003 . . . . . . A 6 PRO HA . 30380 1 47 . 1 1 6 6 PRO HB2 H 1 2.375 0.004 . . . . . . A 6 PRO HB2 . 30380 1 48 . 1 1 6 6 PRO HB3 H 1 1.944 0.003 . . . . . . A 6 PRO HB3 . 30380 1 49 . 1 1 6 6 PRO HG2 H 1 1.870 0.004 . . . . . . A 6 PRO HG2 . 30380 1 50 . 1 1 6 6 PRO HG3 H 1 1.762 0.006 . . . . . . A 6 PRO HG3 . 30380 1 51 . 1 1 6 6 PRO HD2 H 1 3.535 0.003 . . . . . . A 6 PRO HD2 . 30380 1 52 . 1 1 6 6 PRO HD3 H 1 3.437 0.004 . . . . . . A 6 PRO HD3 . 30380 1 53 . 1 1 6 6 PRO CA C 13 62.183 0.000 . . . . . . A 6 PRO CA . 30380 1 54 . 1 1 6 6 PRO CB C 13 33.053 0.014 . . . . . . A 6 PRO CB . 30380 1 55 . 1 1 6 6 PRO CG C 13 24.702 0.014 . . . . . . A 6 PRO CG . 30380 1 56 . 1 1 6 6 PRO CD C 13 49.951 0.000 . . . . . . A 6 PRO CD . 30380 1 57 . 1 1 7 7 PRO HA H 1 4.180 0.003 . . . . . . A 7 PRO HA . 30380 1 58 . 1 1 7 7 PRO HB2 H 1 2.357 0.004 . . . . . . A 7 PRO HB2 . 30380 1 59 . 1 1 7 7 PRO HB3 H 1 1.780 0.002 . . . . . . A 7 PRO HB3 . 30380 1 60 . 1 1 7 7 PRO HG2 H 1 2.035 0.002 . . . . . . A 7 PRO HG2 . 30380 1 61 . 1 1 7 7 PRO HG3 H 1 2.035 0.002 . . . . . . A 7 PRO HG3 . 30380 1 62 . 1 1 7 7 PRO HD2 H 1 3.731 0.005 . . . . . . A 7 PRO HD2 . 30380 1 63 . 1 1 7 7 PRO HD3 H 1 3.616 0.003 . . . . . . A 7 PRO HD3 . 30380 1 64 . 1 1 7 7 PRO CA C 13 63.335 0.000 . . . . . . A 7 PRO CA . 30380 1 65 . 1 1 7 7 PRO CB C 13 32.422 0.014 . . . . . . A 7 PRO CB . 30380 1 66 . 1 1 7 7 PRO CG C 13 27.212 0.000 . . . . . . A 7 PRO CG . 30380 1 67 . 1 1 7 7 PRO CD C 13 50.623 0.014 . . . . . . A 7 PRO CD . 30380 1 68 . 1 1 8 8 ILE H H 1 7.836 0.002 . . . . . . A 8 ILE H . 30380 1 69 . 1 1 8 8 ILE HA H 1 4.192 0.003 . . . . . . A 8 ILE HA . 30380 1 70 . 1 1 8 8 ILE HB H 1 1.848 0.003 . . . . . . A 8 ILE HB . 30380 1 71 . 1 1 8 8 ILE HG12 H 1 1.344 0.008 . . . . . . A 8 ILE HG12 . 30380 1 72 . 1 1 8 8 ILE HG13 H 1 1.041 0.002 . . . . . . A 8 ILE HG13 . 30380 1 73 . 1 1 8 8 ILE HD11 H 1 0.685 0.003 . . . . . . A 8 ILE HD11 . 30380 1 74 . 1 1 8 8 ILE HD12 H 1 0.685 0.003 . . . . . . A 8 ILE HD12 . 30380 1 75 . 1 1 8 8 ILE HD13 H 1 0.685 0.003 . . . . . . A 8 ILE HD13 . 30380 1 76 . 1 1 8 8 ILE CA C 13 60.428 0.000 . . . . . . A 8 ILE CA . 30380 1 77 . 1 1 8 8 ILE CB C 13 37.921 0.000 . . . . . . A 8 ILE CB . 30380 1 78 . 1 1 8 8 ILE CG1 C 13 26.754 0.019 . . . . . . A 8 ILE CG1 . 30380 1 79 . 1 1 8 8 ILE CD1 C 13 17.150 0.000 . . . . . . A 8 ILE CD1 . 30380 1 80 . 1 1 8 8 ILE N N 15 125.291 0.000 . . . . . . A 8 ILE N . 30380 1 81 . 1 1 9 9 CYS H H 1 8.771 0.001 . . . . . . A 9 CYS H . 30380 1 82 . 1 1 9 9 CYS HA H 1 4.936 0.003 . . . . . . A 9 CYS HA . 30380 1 83 . 1 1 9 9 CYS HB2 H 1 2.876 0.002 . . . . . . A 9 CYS HB2 . 30380 1 84 . 1 1 9 9 CYS HB3 H 1 2.876 0.002 . . . . . . A 9 CYS HB3 . 30380 1 85 . 1 1 9 9 CYS CA C 13 54.997 0.000 . . . . . . A 9 CYS CA . 30380 1 86 . 1 1 9 9 CYS CB C 13 45.985 0.000 . . . . . . A 9 CYS CB . 30380 1 87 . 1 1 9 9 CYS N N 15 126.122 0.000 . . . . . . A 9 CYS N . 30380 1 88 . 1 1 10 10 HIS H H 1 8.666 0.003 . . . . . . A 10 HIS H . 30380 1 89 . 1 1 10 10 HIS HA H 1 4.745 0.004 . . . . . . A 10 HIS HA . 30380 1 90 . 1 1 10 10 HIS HB2 H 1 3.148 0.004 . . . . . . A 10 HIS HB2 . 30380 1 91 . 1 1 10 10 HIS HB3 H 1 2.994 0.006 . . . . . . A 10 HIS HB3 . 30380 1 92 . 1 1 10 10 HIS HD2 H 1 7.082 0.002 . . . . . . A 10 HIS HD2 . 30380 1 93 . 1 1 10 10 HIS HE1 H 1 8.450 0.000 . . . . . . A 10 HIS HE1 . 30380 1 94 . 1 1 10 10 HIS CA C 13 66.352 0.000 . . . . . . A 10 HIS CA . 30380 1 95 . 1 1 10 10 HIS CB C 13 29.077 0.000 . . . . . . A 10 HIS CB . 30380 1 96 . 1 1 10 10 HIS N N 15 120.810 0.000 . . . . . . A 10 HIS N . 30380 1 97 . 1 1 11 11 DPN H H 1 8.458 0.003 . . . . . . A 11 DPN H . 30380 1 98 . 1 1 11 11 DPN N N 15 125.044 0.000 . . . . . . A 11 DPN N . 30380 1 99 . 1 1 11 11 DPN CA C 13 57.466 0.000 . . . . . . A 11 DPN CA . 30380 1 100 . 1 1 11 11 DPN CB C 13 38.772 0.000 . . . . . . A 11 DPN CB . 30380 1 101 . 1 1 11 11 DPN HA H 1 4.316 0.004 . . . . . . A 11 DPN HA . 30380 1 102 . 1 1 11 11 DPN HB2 H 1 2.998 0.002 . . . . . . A 11 DPN HB2 . 30380 1 103 . 1 1 11 11 DPN HB3 H 1 2.881 0.005 . . . . . . A 11 DPN HB3 . 30380 1 104 . 1 1 11 11 DPN HD2 H 1 7.118 0.002 . . . . . . A 11 DPN HD2 . 30380 1 105 . 1 1 11 11 DPN HE2 H 1 7.252 0.002 . . . . . . A 11 DPN HE2 . 30380 1 106 . 1 1 12 12 ARG H H 1 7.838 0.003 . . . . . . A 12 ARG H . 30380 1 107 . 1 1 12 12 ARG HA H 1 3.954 0.004 . . . . . . A 12 ARG HA . 30380 1 108 . 1 1 12 12 ARG HB2 H 1 1.264 0.007 . . . . . . A 12 ARG HB2 . 30380 1 109 . 1 1 12 12 ARG HB3 H 1 0.795 0.006 . . . . . . A 12 ARG HB3 . 30380 1 110 . 1 1 12 12 ARG HG2 H 1 0.602 0.007 . . . . . . A 12 ARG HG2 . 30380 1 111 . 1 1 12 12 ARG HG3 H 1 0.457 0.002 . . . . . . A 12 ARG HG3 . 30380 1 112 . 1 1 12 12 ARG HD2 H 1 2.702 0.003 . . . . . . A 12 ARG HD2 . 30380 1 113 . 1 1 12 12 ARG HD3 H 1 2.702 0.003 . . . . . . A 12 ARG HD3 . 30380 1 114 . 1 1 12 12 ARG HE H 1 6.820 0.002 . . . . . . A 12 ARG HE . 30380 1 115 . 1 1 12 12 ARG CA C 13 55.464 0.000 . . . . . . A 12 ARG CA . 30380 1 116 . 1 1 12 12 ARG CB C 13 29.804 0.014 . . . . . . A 12 ARG CB . 30380 1 117 . 1 1 12 12 ARG CG C 13 26.211 0.014 . . . . . . A 12 ARG CG . 30380 1 118 . 1 1 12 12 ARG CD C 13 42.995 0.000 . . . . . . A 12 ARG CD . 30380 1 119 . 1 1 12 12 ARG N N 15 122.057 0.000 . . . . . . A 12 ARG N . 30380 1 120 . 1 1 12 12 ARG NE N 15 119.932 0.000 . . . . . . A 12 ARG NE . 30380 1 121 . 1 1 13 13 TRP H H 1 7.911 0.003 . . . . . . A 13 TRP H . 30380 1 122 . 1 1 13 13 TRP HA H 1 4.640 0.006 . . . . . . A 13 TRP HA . 30380 1 123 . 1 1 13 13 TRP HB2 H 1 3.347 0.003 . . . . . . A 13 TRP HB2 . 30380 1 124 . 1 1 13 13 TRP HB3 H 1 3.256 0.004 . . . . . . A 13 TRP HB3 . 30380 1 125 . 1 1 13 13 TRP HD1 H 1 7.209 0.003 . . . . . . A 13 TRP HD1 . 30380 1 126 . 1 1 13 13 TRP HE1 H 1 10.079 0.002 . . . . . . A 13 TRP HE1 . 30380 1 127 . 1 1 13 13 TRP HE3 H 1 7.641 0.002 . . . . . . A 13 TRP HE3 . 30380 1 128 . 1 1 13 13 TRP HZ2 H 1 7.413 0.005 . . . . . . A 13 TRP HZ2 . 30380 1 129 . 1 1 13 13 TRP HZ3 H 1 7.086 0.001 . . . . . . A 13 TRP HZ3 . 30380 1 130 . 1 1 13 13 TRP HH2 H 1 7.165 0.001 . . . . . . A 13 TRP HH2 . 30380 1 131 . 1 1 13 13 TRP CA C 13 57.219 0.000 . . . . . . A 13 TRP CA . 30380 1 132 . 1 1 13 13 TRP CB C 13 29.982 0.000 . . . . . . A 13 TRP CB . 30380 1 133 . 1 1 13 13 TRP N N 15 119.870 0.000 . . . . . . A 13 TRP N . 30380 1 134 . 1 1 13 13 TRP NE1 N 15 129.110 0.000 . . . . . . A 13 TRP NE1 . 30380 1 135 . 1 1 14 14 ARG H H 1 8.171 0.006 . . . . . . A 14 ARG H . 30380 1 136 . 1 1 14 14 ARG HA H 1 4.175 0.003 . . . . . . A 14 ARG HA . 30380 1 137 . 1 1 14 14 ARG HB2 H 1 1.753 0.005 . . . . . . A 14 ARG HB2 . 30380 1 138 . 1 1 14 14 ARG HB3 H 1 1.646 0.005 . . . . . . A 14 ARG HB3 . 30380 1 139 . 1 1 14 14 ARG HG2 H 1 1.491 0.004 . . . . . . A 14 ARG HG2 . 30380 1 140 . 1 1 14 14 ARG HG3 H 1 1.491 0.004 . . . . . . A 14 ARG HG3 . 30380 1 141 . 1 1 14 14 ARG HD2 H 1 3.046 0.006 . . . . . . A 14 ARG HD2 . 30380 1 142 . 1 1 14 14 ARG HD3 H 1 3.046 0.006 . . . . . . A 14 ARG HD3 . 30380 1 143 . 1 1 14 14 ARG HE H 1 7.034 0.004 . . . . . . A 14 ARG HE . 30380 1 144 . 1 1 14 14 ARG CA C 13 56.232 0.000 . . . . . . A 14 ARG CA . 30380 1 145 . 1 1 14 14 ARG CB C 13 29.626 0.000 . . . . . . A 14 ARG CB . 30380 1 146 . 1 1 14 14 ARG CG C 13 26.910 0.000 . . . . . . A 14 ARG CG . 30380 1 147 . 1 1 14 14 ARG CD C 13 43.462 0.000 . . . . . . A 14 ARG CD . 30380 1 148 . 1 1 14 14 ARG N N 15 119.870 0.000 . . . . . . A 14 ARG N . 30380 1 149 . 1 1 14 14 ARG NE N 15 119.762 0.000 . . . . . . A 14 ARG NE . 30380 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 30380 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _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 3 _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 ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 7.343 4.315 1 T 4.835e+06 0.00e+00 a 0 H.4 HA.4 2 7.343 3.797 1 T 1.260e+06 0.00e+00 a 0 H.4 HB2.4 4 7.348 3.682 1 T 1.925e+06 0.00e+00 a 0 H.4 HB3.4 5 3.795 4.315 1 T 4.289e+06 0.00e+00 a 0 HB2.4 HA.4 6 3.693 4.315 1 T 3.843e+06 0.00e+00 a 0 HB3.4 HA.4 7 3.680 3.797 1 T 8.894e+07 0.00e+00 a 0 HB3.4 HB2.4 8 8.153 3.797 1 T 5.121e+06 0.00e+00 a 0 H.5 HB2.4 9 8.153 3.678 1 T 1.417e+06 0.00e+00 a 0 H.5 HB3.4 10 8.148 4.310 1 T 8.772e+06 0.00e+00 a 0 H.5 HA.4 11 10.081 7.206 1 T 6.288e+06 0.00e+00 a 0 HE1.13 HD1.13 12 10.081 7.418 1 T 1.282e+06 0.00e+00 a 0 HE1.13 HZ2.13 13 7.210 3.345 1 T 1.658e+06 0.00e+00 a 0 HD1.13 HB2.13 14 7.210 3.248 1 T 2.157e+06 0.00e+00 a 0 HD1.13 HB3.13 15 7.210 4.645 1 T 1.102e+06 0.00e+00 a 0 HD1.13 HA.13 16 3.347 4.645 1 T 3.426e+06 0.00e+00 a 0 HB2.13 HA.13 18 3.258 4.645 1 T 2.988e+06 0.00e+00 a 0 HB3.13 HA.13 19 3.263 3.354 1 T 1.265e+08 0.00e+00 a 0 HB3.13 HB2.13 20 7.639 4.640 1 T 1.247e+06 0.00e+00 a 0 HE3.13 HA.13 21 7.639 3.349 1 T 1.315e+06 0.00e+00 a 0 HE3.13 HB2.13 22 7.639 3.252 1 T 1.659e+06 0.00e+00 a 0 HE3.13 HB3.13 23 8.166 4.649 1 T 5.939e+06 0.00e+00 a 0 H.14 HA.13 24 8.175 3.349 1 T 3.498e+06 0.00e+00 a 0 H.14 HB2.13 25 8.166 3.261 1 T 1.457e+06 0.00e+00 a 0 H.14 HB3.13 26 8.165 4.176 1 T 6.810e+06 0.00e+00 a 0 H.14 HA.14 27 8.170 1.757 1 T 3.100e+06 0.00e+00 a 0 H.14 HB2.14 28 8.174 1.647 1 T 3.449e+06 0.00e+00 a 0 H.14 HB3.14 29 8.170 1.496 1 T 1.843e+06 0.00e+00 a 0 H.14 HG3.14 30 1.758 4.176 1 T 5.910e+06 0.00e+00 a 0 HB2.14 HA.14 31 1.643 4.176 1 T 2.367e+05 0.00e+00 a 0 HB3.14 HA.14 32 1.488 4.176 1 T 2.514e+06 0.00e+00 a 0 HG3.14 HA.14 33 1.749 3.048 1 T 1.144e+06 0.00e+00 a 0 HB2.14 HD2.14 34 1.638 3.040 1 T 7.593e+05 0.00e+00 a 0 HB3.14 HD2.14 35 1.488 3.040 1 T 7.888e+06 0.00e+00 a 0 HG2.14 HD2.14 36 1.647 1.748 1 T 6.437e+07 0.00e+00 a 0 HB3.14 HB2.14 37 1.492 1.748 1 T 2.517e+07 0.00e+00 a 0 HG2.14 HB2.14 38 1.492 1.638 1 T 4.309e+07 0.00e+00 a 0 HG3.14 HB3.14 39 1.716 4.211 1 T 2.306e+06 0.00e+00 a 0 HB.5 HA.5 40 1.362 4.207 1 T 1.710e+06 0.00e+00 a 0 HG12.5 HA.5 41 0.964 4.207 1 T 1.460e+06 0.00e+00 a 0 HG13.5 HA.5 42 0.754 4.206 1 T 7.815e+06 0.00e+00 a 0 QD1.5 HA.5 44 7.837 3.950 1 T 2.968e+06 0.00e+00 a 0 H.12 HA.12 45 7.837 1.270 1 T 1.375e+06 0.00e+00 a 0 H.12 HB2.12 46 7.837 0.801 1 T 3.529e+06 0.00e+00 a 0 H.12 HB3.12 47 7.833 0.606 1 T 1.013e+06 0.00e+00 a 0 H.12 HG2.12 48 7.842 0.456 1 T 1.324e+06 0.00e+00 a 0 H.12 HG3.12 49 7.912 3.956 1 T 3.511e+06 0.00e+00 a 0 H.13 HA.12 50 7.912 4.646 1 T 2.825e+06 0.00e+00 a 0 H.13 HA.13 51 2.706 3.957 1 T 3.928e+05 0.00e+00 a 0 HD3.12 HA.12 52 1.264 3.962 1 T 2.746e+06 0.00e+00 a 0 HB2.12 HA.12 53 0.782 3.953 1 T 2.463e+06 0.00e+00 a 0 HB3.12 HA.12 54 0.601 3.953 1 T 1.412e+06 0.00e+00 a 0 HG2.12 HA.12 55 0.460 3.953 1 T 7.504e+05 0.00e+00 a 0 HG3.12 HA.12 56 1.251 2.701 1 T 5.100e+05 0.00e+00 a 0 HB2.12 HD2.12 57 0.796 2.701 1 T 8.233e+05 0.00e+00 a 0 HB3.12 HD3.12 58 0.588 2.701 1 T 1.678e+06 0.00e+00 a 0 HG2.12 HD3.12 59 0.455 2.706 1 T 1.508e+06 0.00e+00 a 0 HG3.12 HD3.12 60 0.610 1.264 1 T 3.893e+06 0.00e+00 a 0 HG2.12 HB2.12 61 0.460 1.264 1 T -3.339e+06 0.00e+00 a 0 - - 62 0.606 0.795 1 T 1.800e+07 0.00e+00 a 0 HG2.12 HB3.12 63 0.455 0.795 1 T -2.256e+05 0.00e+00 a 0 HG3.12 HB3.12 64 0.460 0.596 1 T 4.036e+07 0.00e+00 a 0 HG3.12 HG2.12 65 8.147 0.756 1 T 8.918e+05 0.00e+00 a 0 H.5 QD1.5 66 8.147 0.968 1 T 6.283e+05 0.00e+00 a 0 H.5 HG13.5 67 8.147 1.370 1 T 1.238e+06 0.00e+00 a 0 H.5 HG12.5 68 8.147 1.702 1 T 4.959e+06 0.00e+00 a 0 H.5 HB.5 69 8.143 4.209 1 T 1.667e+06 0.00e+00 a 0 H.5 HA.5 70 8.533 5.152 1 T 2.655e+06 0.00e+00 a 0 H.1 HA.1 71 8.535 3.030 1 T 7.152e+06 0.00e+00 a 0 H.1 HB2.1 72 8.535 2.809 1 T 1.834e+06 0.00e+00 a 0 H.1 HB3.1 73 8.535 4.174 1 T 1.595e+07 0.00e+00 a 0 H.1 HA.14 74 3.025 5.159 1 T 1.834e+06 0.00e+00 a 0 HB2.1 HA.1 75 2.799 5.157 1 T 4.931e+06 0.00e+00 a 0 HB3.1 HA.1 76 4.167 5.149 1 T 9.823e+05 0.00e+00 a 0 - - 77 2.807 3.030 1 T 7.039e+07 0.00e+00 a 0 HB3.1 HB2.1 78 8.537 1.761 1 T 1.030e+06 0.00e+00 a 0 H.1 HB2.14 79 8.540 1.650 1 T 7.585e+05 0.00e+00 a 0 H.1 HB3.14 81 8.540 1.491 1 T 7.768e+05 0.00e+00 a 0 H.1 HG3.14 82 8.579 4.413 1 T 1.973e+06 0.00e+00 a 0 H.2 HB.2 83 8.579 4.270 1 T 3.405e+06 0.00e+00 a 0 H.2 HA.2 84 8.584 1.309 1 T 5.685e+06 0.00e+00 a 0 H.2 QG2.2 85 8.579 5.153 1 T 1.691e+07 0.00e+00 a 0 H.2 HA.1 86 8.581 3.036 1 T 6.680e+05 0.00e+00 a 0 H.2 HB2.1 87 8.579 2.800 1 T 3.627e+06 0.00e+00 a 0 H.2 HB3.1 88 8.394 4.442 1 T 7.017e+06 0.00e+00 a 0 H.3 HA.3 89 8.394 4.411 1 T 7.721e+06 0.00e+00 a 0 H.3 HB.2 90 8.389 4.268 1 T 1.434e+07 0.00e+00 a 0 H.3 HA.2 91 8.393 1.301 1 T 8.773e+06 0.00e+00 a 0 H.3 QB.3 92 8.394 1.314 1 T 8.840e+06 0.00e+00 a 0 H.3 QG2.2 93 4.263 4.411 1 T 6.706e+06 0.00e+00 a 0 HA.2 HB.2 94 1.308 4.274 1 T 5.798e+06 0.00e+00 a 0 QG2.2 HA.2 95 1.315 4.405 1 T 1.202e+07 0.00e+00 a 0 QG2.2 HB.2 96 1.297 4.451 1 T 9.031e+06 0.00e+00 a 0 QB.3 HA.3 97 7.343 4.444 1 T 4.665e+06 0.00e+00 a 0 H.4 HA.3 98 7.346 1.305 1 T 1.209e+06 0.00e+00 a 0 H.4 QB.3 99 2.369 5.013 1 T 4.846e+06 0.00e+00 a 0 HB2.6 HA.6 100 1.945 5.013 1 T 2.537e+06 0.00e+00 a 0 HB3.6 HA.6 101 1.874 5.013 1 T 7.476e+05 0.00e+00 a 0 HG2.6 HA.6 102 1.765 5.010 1 T 6.352e+05 0.00e+00 a 0 HG3.6 HA.6 103 2.380 3.535 1 T 6.635e+05 0.00e+00 a 0 HB2.6 HD2.6 104 2.376 3.436 1 T 1.297e+06 0.00e+00 a 0 HB2.6 HD3.6 105 1.941 3.538 1 T 9.843e+05 0.00e+00 a 0 HB3.6 HD2.6 106 1.945 3.439 1 T 7.061e+05 0.00e+00 a 0 HB3.6 HD3.6 107 1.864 3.432 1 T 5.833e+06 0.00e+00 a 0 HG2.6 HD3.6 108 1.768 3.436 1 T 3.555e+06 0.00e+00 a 0 HG3.6 HD3.6 109 1.871 3.535 1 T 3.427e+06 0.00e+00 a 0 HG2.6 HD2.6 110 1.754 3.531 1 T 3.459e+06 0.00e+00 a 0 HG3.6 HD2.6 111 3.441 3.538 1 T 6.450e+07 0.00e+00 a 0 HD3.6 HD2.6 112 3.728 4.182 1 T 2.347e+06 0.00e+00 a 0 HD2.7 HA.7 113 3.618 4.178 1 T 1.045e+06 0.00e+00 a 0 HD3.7 HA.7 114 2.352 4.178 1 T 4.608e+06 0.00e+00 a 0 HB2.7 HA.7 115 2.033 4.185 1 T 1.011e+06 0.00e+00 a 0 HG2.7 HA.7 116 1.779 4.178 1 T 4.628e+06 0.00e+00 a 0 HB3.7 HA.7 117 1.782 3.733 1 T 7.638e+05 0.00e+00 a 0 HB3.7 HD2.7 118 1.782 3.616 1 T 1.616e+06 0.00e+00 a 0 HB3.7 HD3.7 119 2.037 3.612 1 T 4.637e+06 0.00e+00 a 0 HG2.7 HD3.7 120 2.037 3.729 1 T 5.944e+06 0.00e+00 a 0 HG2.7 HD2.7 121 2.355 3.729 1 T 1.526e+06 0.00e+00 a 0 HB2.7 HD2.7 122 2.362 3.620 1 T 1.782e+06 0.00e+00 a 0 HB2.7 HD3.7 123 3.537 5.010 1 T 3.273e+05 0.00e+00 a 0 HD2.6 HA.6 124 3.445 5.020 1 T 5.772e+05 0.00e+00 a 0 HD3.6 HA.6 125 3.728 5.013 1 T 9.933e+06 0.00e+00 a 0 HD2.7 HA.6 126 3.618 5.017 1 T 6.878e+06 0.00e+00 a 0 HD3.7 HA.6 127 3.614 3.743 1 T 4.797e+07 0.00e+00 a 0 HD3.7 HD2.7 128 7.834 1.848 1 T 4.613e+06 0.00e+00 a 0 H.8 HB.8 129 7.834 1.350 1 T 1.769e+06 0.00e+00 a 0 H.8 HG12.8 130 7.837 1.042 1 T 1.361e+06 0.00e+00 a 0 H.8 HG13.8 131 7.837 0.685 1 T 9.491e+05 0.00e+00 a 0 H.8 QD1.8 132 7.834 4.194 1 T 9.820e+06 0.00e+00 a 0 H.8 HA.8 133 1.852 4.194 1 T 2.177e+06 0.00e+00 a 0 HB.8 HA.8 134 1.042 4.187 1 T 1.556e+06 0.00e+00 a 0 HG13.8 HA.8 135 0.682 4.190 1 T 4.632e+06 0.00e+00 a 0 QD1.8 HA.8 136 1.338 4.192 1 T 1.741e+06 0.00e+00 a 0 HG12.8 HA.8 137 7.832 4.177 1 T 1.294e+07 0.00e+00 a 0 H.8 HA.7 138 7.838 1.779 1 T 1.178e+06 0.00e+00 a 0 H.8 HB3.7 139 7.838 2.357 1 T 7.911e+05 0.00e+00 a 0 H.8 HB2.7 140 8.772 0.688 1 T 2.426e+06 0.00e+00 a 0 H.9 QD1.8 141 8.769 1.041 1 T 2.623e+05 0.00e+00 a 0 H.9 HG13.8 142 8.772 1.354 1 T 2.079e+05 0.00e+00 a 0 H.9 HG12.8 143 8.769 1.845 1 T 4.716e+05 0.00e+00 a 0 H.9 HB.8 144 8.769 4.194 1 T 1.832e+07 0.00e+00 a 0 H.9 HA.8 145 8.772 2.877 1 T 6.244e+06 0.00e+00 a 0 H.9 HB3.9 146 8.772 4.934 1 T 1.771e+06 0.00e+00 a 0 H.9 HA.9 147 2.873 4.937 1 T 8.431e+06 0.00e+00 a 0 HB3.9 HA.9 149 8.668 4.745 1 T 6.530e+04 0.00e+00 a 0 H.10 HA.10 150 8.668 2.992 1 T 4.547e+06 0.00e+00 a 0 H.10 HB3.10 151 8.665 3.148 1 T 2.382e+06 0.00e+00 a 0 H.10 HB2.10 152 7.082 3.151 1 T 9.477e+05 0.00e+00 a 0 HD2.10 HB2.10 153 7.079 2.990 1 T 1.606e+06 0.00e+00 a 0 HD2.10 HB3.10 154 8.662 4.934 1 T 1.455e+07 0.00e+00 a 0 H.10 HA.9 155 8.665 2.880 1 T 4.783e+06 0.00e+00 a 0 H.10 HB3.9 156 3.141 4.748 1 T 1.722e+06 0.00e+00 a 0 HB2.10 HA.10 157 2.992 4.748 1 T 1.281e+06 0.00e+00 a 0 HB3.10 HA.10 158 3.003 3.148 1 T 7.998e+07 0.00e+00 a 0 HB3.10 HB2.10 159 5.156 4.937 1 T 7.405e+06 0.00e+00 a 0 HA.1 HA.9 160 4.930 5.154 1 T 1.491e+06 0.00e+00 a 0 HA.9 HA.1 162 5.009 3.732 1 T 4.034e+06 0.00e+00 a 0 HA.6 HD2.7 163 5.007 3.616 1 T 2.086e+06 0.00e+00 a 0 HA.6 HD3.7 164 8.457 4.322 1 T 3.779e+06 0.00e+00 a 0 H.11 HA.11 165 8.460 2.998 1 T 8.847e+06 0.00e+00 a 0 H.11 HB2.11 166 8.457 2.886 1 T 6.223e+06 0.00e+00 a 0 H.11 HB3.11 167 8.460 4.737 1 T 8.252e+06 0.00e+00 a 0 H.11 HA.10 168 8.463 3.154 1 T 1.139e+06 0.00e+00 a 0 H.11 HB2.10 169 8.457 2.984 1 T 1.934e+06 0.00e+00 a 0 H.11 HB3.10 #6.934e+06 170 7.255 3.001 1 T 5.435e+05 0.00e+00 a 0 QE.11 HB2.11 171 7.252 2.883 1 T 9.787e+05 0.00e+00 a 0 QE.11 HB3.11 172 7.119 2.877 1 T 7.272e+06 0.00e+00 a 0 QD.11 HB3.11 173 7.117 2.996 1 T 5.677e+06 0.00e+00 a 0 QD.11 HB2.11 174 7.252 4.316 1 T 7.092e+05 0.00e+00 a 0 QE.11 HA.11 175 7.117 4.316 1 T 5.312e+06 0.00e+00 a 0 QD.11 HA.11 176 7.249 7.120 1 T 6.402e+07 0.00e+00 a 0 QE.11 QD.11 177 2.995 4.318 1 T 8.700e+06 0.00e+00 a 0 HB2.11 HA.11 178 2.873 4.318 1 T -6.795e+05 0.00e+00 a 0 HB3.11 HA.11 179 2.887 3.000 1 T 1.010e+08 0.00e+00 a 0 HB3.11 HB2.11 180 7.840 4.316 1 T 1.221e+07 0.00e+00 a 0 H.12 HA.11 181 7.645 4.308 1 T 4.481e+05 0.00e+00 a 0 HE3.13 HA.11 182 7.843 2.875 1 T 1.037e+06 0.00e+00 a 0 H.12 HB3.11 183 7.837 2.999 1 T 9.030e+05 0.00e+00 a 0 H.12 HB2.11 184 7.346 2.361 1 T 4.194e+05 0.00e+00 a 0 H.4 HB2.7 185 7.343 4.178 1 T 1.860e+06 0.00e+00 a 0 H.4 HA.7 186 8.576 2.358 1 T 2.618e+05 0.00e+00 a 0 H.2 HB2.7 187 7.086 1.653 1 T 6.134e+05 0.00e+00 a 0 HD2.10 HB3.14 188 7.084 1.758 1 T 3.631e+05 0.00e+00 a 0 HD2.10 HB2.14 189 7.909 3.255 1 T 5.205e+06 0.00e+00 a 0 H.13 HB3.13 190 7.911 3.344 1 T 2.122e+06 0.00e+00 a 0 H.13 HB2.13 191 7.914 3.002 1 T 1.889e+05 0.00e+00 a 0 H.13 HB2.11 192 7.909 2.885 1 T 6.995e+05 0.00e+00 a 0 H.13 HB3.11 193 7.407 7.163 1 T 5.047e+06 0.00e+00 a 0 HZ2.13 HH2.13 194 7.163 7.084 1 T -3.020e+06 0.00e+00 a 0 HH2.13 HZ3.13 195 7.642 7.087 1 T -2.543e+06 0.00e+00 a 0 HE3.13 HZ3.13 196 8.579 7.839 1 T 2.779e+06 0.00e+00 a 0 H.2 H.8 197 8.394 7.346 1 T 1.838e+06 0.00e+00 a 0 H.3 H.4 198 8.772 7.835 1 T 4.213e+05 0.00e+00 a 0 H.9 H.8 199 8.536 8.186 1 T 3.727e+05 0.00e+00 a 0 H.1 H.14 201 8.462 7.841 1 T 3.424e+05 0.00e+00 a 0 H.11 H.12 206 8.670 3.257 1 T 4.675e+05 0.00e+00 a 0 H.10 HB3.13 207 8.672 3.341 1 T 2.030e+05 0.00e+00 a 0 H.10 HB2.13 208 7.912 4.314 1 T 7.088e+05 0.00e+00 a 0 H.13 HA.11 209 8.578 4.935 1 T 1.373e+06 0.00e+00 a 0 H.2 HA.9 210 8.533 4.939 1 T 3.277e+05 0.00e+00 a 0 H.1 HA.9 211 8.666 5.155 1 T 7.789e+05 0.00e+00 a 0 H.10 HA.1 212 8.580 1.845 1 T 8.060e+05 0.00e+00 a 0 H.2 HB.8 213 8.576 0.690 1 T 3.370e+05 0.00e+00 a 0 H.2 QD1.8 214 8.668 1.649 1 T 5.185e+05 0.00e+00 a 0 H.10 HB3.14 215 8.662 1.752 1 T 2.339e+05 0.00e+00 a 0 H.10 HB2.14 216 7.918 1.267 1 T 7.043e+05 0.00e+00 a 0 H.13 HB2.12 217 7.912 0.800 1 T 7.305e+05 0.00e+00 a 0 H.13 HB3.12 218 7.914 0.610 1 T 2.841e+05 0.00e+00 a 0 H.13 HG2.12 219 7.905 0.459 1 T 2.097e+05 0.00e+00 a 0 H.13 HG3.12 221 2.034 5.011 1 T 5.470e+05 0.00e+00 a 0 HG3.7 HA.6 222 1.943 4.202 1 T 5.120e+05 0.00e+00 a 0 - HA.5 223 1.943 3.618 1 T 2.811e+06 0.00e+00 a 0 HB3.6 HD3.7 224 1.939 3.728 1 T 6.911e+05 0.00e+00 a 0 HB3.6 HD2.7 225 5.008 4.212 1 T 4.710e+06 0.00e+00 a 0 - - 227 4.206 5.012 1 T 1.276e+07 0.00e+00 a 0 HA.5 HA.6 228 3.147 3.259 1 T 8.074e+06 0.00e+00 a 0 HB2.10 HB3.13 230 3.003 3.253 1 T 2.230e+06 0.00e+00 a 0 HB3.10 HB3.13 231 8.174 4.738 1 T 3.681e+05 0.00e+00 a 0 H.14 - 232 8.660 7.912 1 T 1.377e+05 0.00e+00 a 0 H.10 H.13 ; 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 2 . . C 13 CA . . 100.00 ppm . . . 4.76 . . 30380 1 2 . . N 15 HN . . 35.00 ppm . . . 4.76 . . 30380 1 2 . . H 1 H . . 11.9705 ppm . . . 4.76 . . 30380 1 stop_ save_