data_30381 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30381 _Entry.Title ; SFTI-HFRW-3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-14 _Entry.Accession_date 2017-12-14 _Entry.Last_release_date 2018-01-18 _Entry.Original_release_date 2018-01-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30381 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 C. Schroeder C. I. . . 30381 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30381 'cyclic peptide' . 30381 melanocortin . 30381 pharmacophore . 30381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30381 spectral_peak_list 1 30381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30381 '15N chemical shifts' 14 30381 '1H chemical shifts' 95 30381 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 . 30381 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BVW . 30381 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30381 _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. . . . 30381 1 2 Philipp Cromm P. M. . . 30381 1 3 Andrew White A. M. . . 30381 1 4 Christina Schroeder C. I. . . 30381 1 5 Quentin Kaas Q. . . . 30381 1 6 Joachim Weidmann J. . . . 30381 1 7 Abdullah 'Ahmad Fuaad' A. . . . 30381 1 8 Olivier Cheneval O. . . . 30381 1 9 Peta Harvey P. J. . . 30381 1 10 Norelle Daly N. L. . . 30381 1 11 Yang Zhou Y. . . . 30381 1 12 Anita Dellsen A. . . . 30381 1 13 Torben Osterlund T. . . . 30381 1 14 Niklas Larsson N. . . . 30381 1 15 Laurent Knerr L. . . . 30381 1 16 Udo Bauer U. . . . 30381 1 17 Horst Kessler H. . . . 30381 1 18 Minying Cai M. . . . 30381 1 19 Victor Hruby V. J. . . 30381 1 20 Alleyn Plowright A. T. . . 30381 1 21 David Craik D. J. . . 30381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30381 _Assembly.ID 1 _Assembly.Name 'Trypsin inhibitor 1 HFRW-3' _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 . . . . . . 30381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30381 _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 ; CTASIPPICHXXXR ; _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 1717.069 _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 . 30381 1 2 . THR . 30381 1 3 . ALA . 30381 1 4 . SER . 30381 1 5 . ILE . 30381 1 6 . PRO . 30381 1 7 . PRO . 30381 1 8 . ILE . 30381 1 9 . CYS . 30381 1 10 . HIS . 30381 1 11 . DPN . 30381 1 12 . MMO . 30381 1 13 . E9M . 30381 1 14 . ARG . 30381 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 30381 1 . THR 2 2 30381 1 . ALA 3 3 30381 1 . SER 4 4 30381 1 . ILE 5 5 30381 1 . PRO 6 6 30381 1 . PRO 7 7 30381 1 . ILE 8 8 30381 1 . CYS 9 9 30381 1 . HIS 10 10 30381 1 . DPN 11 11 30381 1 . MMO 12 12 30381 1 . E9M 13 13 30381 1 . ARG 14 14 30381 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 30381 _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 . . . . . . . . . . . . . 30381 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 30381 _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' . . . . . . . . . . . . . . . . 30381 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_E9M _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_E9M _Chem_comp.Entry_ID 30381 _Chem_comp.ID E9M _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-L-tryptophan _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code E9M _Chem_comp.PDB_code E9M _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-12-14 _Chem_comp.Modified_date 2017-12-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code E9M _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/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 TRP _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 'C12 H14 N2 O2' _Chem_comp.Formula_weight 218.252 _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 6BVW _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 CNC(Cc1c[nH]c2c1cccc2)C(=O)O SMILES 'OpenEye OEToolkits' 2.0.6 30381 E9M CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30381 E9M CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 30381 E9M CN[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.385 30381 E9M CZCIKBSVHDNIDH-NSHDSACASA-N InChIKey InChI 1.03 30381 E9M InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 InChI InChI 1.03 30381 E9M N(C)C(Cc1cnc2c1cccc2)C(=O)O SMILES ACDLabs 12.01 30381 E9M 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 '(2~{S})-3-(1~{H}-indol-3-yl)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30381 E9M N-methyl-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 30381 E9M 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 N1 . N . . N 0 . . . 1 no no . . . . -4.254 . -3.072 . 3.441 . -1.332 1.190 -0.523 1 . 30381 E9M CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -3.260 . -2.168 . 2.873 . -1.864 -0.147 -0.230 2 . 30381 E9M CG CG CG C2 . C . . N 0 . . . 1 yes no . . . . -3.958 . -0.716 . 4.823 . 0.370 -1.046 0.357 3 . 30381 E9M CD1 CD1 CD1 C3 . C . . N 0 . . . 1 yes no . . . . -4.434 . -1.417 . 5.895 . 0.830 -2.180 -0.196 4 . 30381 E9M CD2 CD2 CD2 C4 . C . . N 0 . . . 1 yes no . . . . -4.738 . 0.483 . 4.747 . 1.481 -0.091 0.363 5 . 30381 E9M CE2 CE2 CE2 C5 . C . . N 0 . . . 1 yes no . . . . -5.666 . 0.443 . 5.805 . 2.573 -0.762 -0.217 6 . 30381 E9M C C C C6 . C . . N 0 . . . 1 no no . . . . -2.036 . -2.941 . 2.392 . -3.294 -0.028 0.232 7 . 30381 E9M O O O O1 . O . . N 0 . . . 1 no no . . . . -1.277 . -3.483 . 3.197 . -3.677 0.992 0.754 8 . 30381 E9M CB CB CB C7 . C . . N 0 . . . 1 no no . . . . -2.844 . -1.121 . 3.905 . -1.025 -0.801 0.869 9 . 30381 E9M CE3 CE3 CE3 C8 . C . . N 0 . . . 1 yes no . . . . -4.739 . 1.587 . 3.890 . 1.625 1.228 0.798 10 . 30381 E9M NE1 NE1 NE1 N2 . N . . N 0 . . . 1 yes no . . . . -5.461 . -0.726 . 6.490 . 2.145 -2.029 -0.545 11 . 30381 E9M CZ3 CZ3 CZ3 C9 . C . . N 0 . . . 1 yes no . . . . -5.654 . 2.599 . 4.112 . 2.828 1.861 0.658 12 . 30381 E9M CZ2 CZ2 CZ2 C10 . C . . N 0 . . . 1 yes no . . . . -6.587 . 1.464 . 6.027 . 3.789 -0.098 -0.349 13 . 30381 E9M CH2 CH2 CH2 C11 . C . . N 0 . . . 1 yes no . . . . -6.566 . 2.533 . 5.172 . 3.909 1.203 0.086 14 . 30381 E9M CN2 CN2 CN2 C12 . C . . N 0 . . . 1 no no . . . . -3.809 . -4.218 . 4.243 . -1.731 1.634 -1.866 15 . 30381 E9M OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . -2.143 . -3.432 . 1.120 . -4.141 -1.056 0.064 16 . 30381 E9M H H H H1 . H . . N 0 . . . 1 no no . . . . -4.849 . -2.521 . 4.026 . -1.620 1.856 0.178 17 . 30381 E9M HA HA HA H3 . H . . N 0 . . . 1 no no . . . . -3.699 . -1.646 . 2.010 . -1.824 -0.760 -1.131 18 . 30381 E9M HD1 HD1 HD1 H4 . H . . N 0 . . . 0 no no . . . . -4.058 . -2.374 . 6.226 . 0.249 -3.078 -0.343 19 . 30381 E9M HB3 HB3 HB3 H5 . H . . N 0 . . . 0 no no . . . . -2.025 . -1.535 . 4.512 . -0.984 -0.140 1.735 20 . 30381 E9M HB2 HB2 HB2 H6 . H . . N 0 . . . 0 no no . . . . -2.489 . -0.227 . 3.371 . -1.479 -1.749 1.157 21 . 30381 E9M HE3 HE3 HE3 H7 . H . . N 0 . . . 0 no no . . . . -4.039 . 1.648 . 3.070 . 0.789 1.746 1.243 22 . 30381 E9M HE1 HE1 HE1 H8 . H . . N 0 . . . 0 no no . . . . -5.976 . -1.027 . 7.293 . 2.693 -2.712 -0.961 23 . 30381 E9M HZ3 HZ3 HZ3 H9 . H . . N 0 . . . 0 no no . . . . -5.666 . 3.456 . 3.456 . 2.939 2.881 0.995 24 . 30381 E9M HZ2 HZ2 HZ2 H10 . H . . N 0 . . . 0 no no . . . . -7.292 . 1.414 . 6.844 . 4.636 -0.601 -0.792 25 . 30381 E9M HH2 HH2 HH2 H11 . H . . N 0 . . . 0 no no . . . . -7.267 . 3.341 . 5.318 . 4.853 1.717 -0.018 26 . 30381 E9M 3HN 3HN 3HN H12 . H . . N 0 . . . 0 no no . . . . -4.685 . -4.787 . 4.588 . -1.397 2.659 -2.024 27 . 30381 E9M H1 H1 H1 H13 . H . . N 0 . . . 1 no no . . . . -3.168 . -4.868 . 3.629 . -1.276 0.984 -2.613 28 . 30381 E9M 2HN 2HN 2HN H14 . H . . N 0 . . . 0 no no . . . . -3.240 . -3.858 . 5.113 . -2.816 1.587 -1.956 29 . 30381 E9M HXT HXT HXT H15 . H . . N 0 . . . 1 no no . . . . -1.572 . -4.185 . 1.022 . -5.048 -0.932 0.376 30 . 30381 E9M 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 C CA no N 1 . 30381 E9M 2 . DOUB C O no N 2 . 30381 E9M 3 . SING CA N no N 3 . 30381 E9M 4 . SING CA CB no N 4 . 30381 E9M 5 . SING N CN2 no N 5 . 30381 E9M 6 . DOUB CE3 CZ3 yes N 6 . 30381 E9M 7 . SING CE3 CD2 yes N 7 . 30381 E9M 8 . SING CB CG no N 8 . 30381 E9M 9 . SING CZ3 CH2 yes N 9 . 30381 E9M 10 . SING CD2 CG yes N 10 . 30381 E9M 11 . DOUB CD2 CE2 yes N 11 . 30381 E9M 12 . DOUB CG CD1 yes N 12 . 30381 E9M 13 . DOUB CH2 CZ2 yes N 13 . 30381 E9M 14 . SING CE2 CZ2 yes N 14 . 30381 E9M 15 . SING CE2 NE1 yes N 15 . 30381 E9M 16 . SING CD1 NE1 yes N 16 . 30381 E9M 17 . SING C OXT no N 17 . 30381 E9M 18 . SING N H no N 18 . 30381 E9M 19 . SING CA HA no N 19 . 30381 E9M 20 . SING CD1 HD1 no N 20 . 30381 E9M 21 . SING CB HB3 no N 21 . 30381 E9M 22 . SING CB HB2 no N 22 . 30381 E9M 23 . SING CE3 HE3 no N 23 . 30381 E9M 24 . SING NE1 HE1 no N 24 . 30381 E9M 25 . SING CZ3 HZ3 no N 25 . 30381 E9M 26 . SING CZ2 HZ2 no N 26 . 30381 E9M 27 . SING CH2 HH2 no N 27 . 30381 E9M 28 . SING CN2 3HN no N 28 . 30381 E9M 29 . SING CN2 H1 no N 29 . 30381 E9M 30 . SING CN2 2HN no N 30 . 30381 E9M 31 . SING OXT HXT no N 31 . 30381 E9M stop_ save_ save_chem_comp_MMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MMO _Chem_comp.Entry_ID 30381 _Chem_comp.ID MMO _Chem_comp.Provenance PDB _Chem_comp.Name N~2~-methyl-L-arginine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MMO _Chem_comp.PDB_code MMO _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 R _Chem_comp.Three_letter_code MMO _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/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 ARG _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 'C7 H16 N4 O2' _Chem_comp.Formula_weight 188.228 _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 1EB1 _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 CNC(CCCNC(=N)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30381 MMO CN[C@@H](CCCNC(N)=N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30381 MMO CN[CH](CCCNC(N)=N)C(O)=O SMILES CACTVS 3.370 30381 MMO InChI=1S/C7H16N4O2/c1-10-5(6(12)13)3-2-4-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 InChI InChI 1.03 30381 MMO NTWVQPHTOUKMDI-YFKPBYRVSA-N InChIKey InChI 1.03 30381 MMO O=C(O)C(NC)CCCNC(=[N@H])N SMILES ACDLabs 12.01 30381 MMO [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30381 MMO 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)-5-carbamimidamido-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30381 MMO N~2~-methyl-L-arginine 'SYSTEMATIC NAME' ACDLabs 12.01 30381 MMO 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 . . . . 13.133 . -11.401 . 15.837 . 2.160 -1.382 0.531 1 . 30381 MMO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 14.461 . -11.725 . 16.444 . 2.018 -0.169 -0.287 2 . 30381 MMO C C C C . C . . N 0 . . . 1 no no . . . . 14.731 . -10.762 . 17.610 . 3.190 0.744 -0.037 3 . 30381 MMO O O O O . O . . N 0 . . . 1 no no . . . . 15.622 . -9.910 . 17.535 . 3.780 0.697 1.016 4 . 30381 MMO CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.600 . -11.697 . 15.361 . 0.721 0.550 0.088 5 . 30381 MMO CG CG CG CG . C . . N 0 . . . 1 no no . . . . 15.302 . -12.698 . 14.211 . -0.475 -0.329 -0.282 6 . 30381 MMO CD CD CD CD . C . . N 0 . . . 1 no no . . . . 16.434 . -12.730 . 13.160 . -1.772 0.391 0.093 7 . 30381 MMO NE NE NE NE . N . . N 0 . . . 1 no no . . . . 16.663 . -11.409 . 12.544 . -2.918 -0.451 -0.261 8 . 30381 MMO CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 17.663 . -11.179 . 11.711 . -4.196 -0.010 -0.016 9 . 30381 MMO NH2 NH2 NH2 NH2 . N . . N 0 . . . 1 no no . . . . 18.536 . -12.110 . 11.361 . -4.400 1.221 0.561 10 . 30381 MMO NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 17.800 . -9.951 . 11.183 . -5.216 -0.759 -0.331 11 . 30381 MMO CN CN CN CN . C . . N 0 . . . 1 no no . . . . 12.809 . -10.043 . 15.332 . 3.015 -2.371 -0.138 12 . 30381 MMO H2 H2 H2 H . H . . N 0 . . . 1 no yes . . . . 13.045 . -12.008 . 15.047 . 2.514 -1.159 1.449 13 . 30381 MMO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.446 . -12.750 . 16.843 . 1.990 -0.444 -1.342 14 . 30381 MMO HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 15.669 . -10.682 . 14.942 . 0.711 0.746 1.160 15 . 30381 MMO HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 16.552 . -11.973 . 15.837 . 0.660 1.494 -0.454 16 . 30381 MMO HCG1 HCG1 HCG1 HCG1 . H . . N 0 . . . 0 no no . . . . 15.194 . -13.705 . 14.641 . -0.465 -0.525 -1.354 17 . 30381 MMO HCG2 HCG2 HCG2 HCG2 . H . . N 0 . . . 0 no no . . . . 14.370 . -12.393 . 13.713 . -0.413 -1.273 0.260 18 . 30381 MMO HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . 17.362 . -13.051 . 13.655 . -1.782 0.586 1.165 19 . 30381 MMO HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 16.157 . -13.442 . 12.369 . -1.834 1.334 -0.449 20 . 30381 MMO HH21 HH21 HH21 HH21 . H . . N 0 . . . 0 no no . . . . 19.272 . -11.890 . 10.720 . -3.642 1.778 0.795 21 . 30381 MMO HH22 HH22 HH22 HH22 . H . . N 0 . . . 0 no no . . . . 18.460 . -13.033 . 11.737 . -5.303 1.532 0.734 22 . 30381 MMO HH11 HH11 HH11 HH11 . H . . N 0 . . . 0 no no . . . . 18.582 . -9.895 . 10.563 . -6.118 -0.448 -0.158 23 . 30381 MMO HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 11.785 . -10.035 . 14.931 . 3.092 -3.264 0.483 24 . 30381 MMO HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 12.886 . -9.318 . 16.155 . 2.581 -2.635 -1.102 25 . 30381 MMO HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 13.516 . -9.770 . 14.535 . 4.008 -1.949 -0.290 26 . 30381 MMO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.093 . -10.648 . 18.885 . 3.579 1.612 -0.985 27 . 30381 MMO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.498 . -9.946 . 19.381 . 4.336 2.177 -0.779 28 . 30381 MMO HE HE HE HE . H . . N 0 . . . 1 no no . . . . 16.038 . -10.660 . 12.765 . -2.774 -1.320 -0.668 29 . 30381 MMO 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 . 30381 MMO 2 . SING N CN no N 2 . 30381 MMO 3 . SING N H2 no N 3 . 30381 MMO 4 . SING CA C no N 4 . 30381 MMO 5 . SING CA CB no N 5 . 30381 MMO 6 . SING CA HA no N 6 . 30381 MMO 7 . DOUB C O no N 7 . 30381 MMO 8 . SING CB CG no N 8 . 30381 MMO 9 . SING CB HCB1 no N 9 . 30381 MMO 10 . SING CB HCB2 no N 10 . 30381 MMO 11 . SING CG CD no N 11 . 30381 MMO 12 . SING CG HCG1 no N 12 . 30381 MMO 13 . SING CG HCG2 no N 13 . 30381 MMO 14 . SING CD NE no N 14 . 30381 MMO 15 . SING CD HCD1 no N 15 . 30381 MMO 16 . SING CD HCD2 no N 16 . 30381 MMO 17 . SING NE CZ no N 17 . 30381 MMO 18 . SING CZ NH2 no N 18 . 30381 MMO 19 . DOUB CZ NH1 no N 19 . 30381 MMO 20 . SING NH2 HH21 no N 20 . 30381 MMO 21 . SING NH2 HH22 no N 21 . 30381 MMO 22 . SING NH1 HH11 no N 22 . 30381 MMO 23 . SING CN HC1 no N 23 . 30381 MMO 24 . SING CN HC2 no N 24 . 30381 MMO 25 . SING CN HC3 no N 25 . 30381 MMO 26 . SING C OXT no N 26 . 30381 MMO 27 . SING OXT HXT no N 27 . 30381 MMO 28 . SING NE HE no N 28 . 30381 MMO stop_ save_ save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 30381 _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 30381 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 30381 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30381 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 30381 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 30381 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30381 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30381 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 30381 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 30381 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 . 30381 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 30381 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 30381 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 30381 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 30381 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 30381 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 30381 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 30381 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 30381 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 30381 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 30381 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 30381 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 30381 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 30381 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 30381 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 30381 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 30381 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 30381 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 30381 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 30381 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 30381 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 30381 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 30381 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 . 30381 DPN 2 . SING N H no N 2 . 30381 DPN 3 . SING N H2 no N 3 . 30381 DPN 4 . SING CA C no N 4 . 30381 DPN 5 . SING CA CB no N 5 . 30381 DPN 6 . SING CA HA no N 6 . 30381 DPN 7 . DOUB C O no N 7 . 30381 DPN 8 . SING C OXT no N 8 . 30381 DPN 9 . SING OXT HXT no N 9 . 30381 DPN 10 . SING CB CG no N 10 . 30381 DPN 11 . SING CB HB2 no N 11 . 30381 DPN 12 . SING CB HB3 no N 12 . 30381 DPN 13 . DOUB CG CD1 yes N 13 . 30381 DPN 14 . SING CG CD2 yes N 14 . 30381 DPN 15 . SING CD1 CE1 yes N 15 . 30381 DPN 16 . SING CD1 HD1 no N 16 . 30381 DPN 17 . DOUB CD2 CE2 yes N 17 . 30381 DPN 18 . SING CD2 HD2 no N 18 . 30381 DPN 19 . DOUB CE1 CZ yes N 19 . 30381 DPN 20 . SING CE1 HE1 no N 20 . 30381 DPN 21 . SING CE2 CZ yes N 21 . 30381 DPN 22 . SING CE2 HE2 no N 22 . 30381 DPN 23 . SING CZ HZ no N 23 . 30381 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30381 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM protein, 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 protein 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30381 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 30381 _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 30381 1 pressure 1 . Pa 30381 1 temperature 298 . K 30381 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30381 _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 . . 30381 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30381 1 'chemical shift calculation' 30381 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30381 _Software.ID 2 _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' . . 30381 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 30381 2 refinement 30381 2 'structure calculation' 30381 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30381 _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' . . 30381 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30381 3 processing 30381 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30381 _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 30381 _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 . . . 30381 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 30381 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30381 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30381 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30381 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30381 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30381 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 30381 _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 . . . . . 30381 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 30381 _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 TOCSY' . . . 30381 1 2 '2D 1H-1H NOESY' . . . 30381 1 3 '2D 1H-13C HSQC' . . . 30381 1 4 '2D 1H-15N HSQC' . . . 30381 1 5 '2D 1H-1H COSY' . . . 30381 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 8.457 0.005 . . . . . . A 1 CYS H1 . 30381 1 2 . 1 1 1 1 CYS HA H 1 5.660 0.005 . . . . . . A 1 CYS HA . 30381 1 3 . 1 1 1 1 CYS HB2 H 1 3.160 0.004 . . . . . . A 1 CYS HB2 . 30381 1 4 . 1 1 1 1 CYS HB3 H 1 2.777 0.005 . . . . . . A 1 CYS HB3 . 30381 1 5 . 1 1 1 1 CYS CA C 13 55.252 0.000 . . . . . . A 1 CYS CA . 30381 1 6 . 1 1 1 1 CYS CB C 13 50.310 0.010 . . . . . . A 1 CYS CB . 30381 1 7 . 1 1 1 1 CYS N N 15 123.964 0.000 . . . . . . A 1 CYS N . 30381 1 8 . 1 1 2 2 THR H H 1 8.662 0.002 . . . . . . A 2 THR H . 30381 1 9 . 1 1 2 2 THR HA H 1 4.329 0.004 . . . . . . A 2 THR HA . 30381 1 10 . 1 1 2 2 THR HB H 1 4.450 0.004 . . . . . . A 2 THR HB . 30381 1 11 . 1 1 2 2 THR HG21 H 1 1.316 0.004 . . . . . . A 2 THR HG21 . 30381 1 12 . 1 1 2 2 THR HG22 H 1 1.316 0.004 . . . . . . A 2 THR HG22 . 30381 1 13 . 1 1 2 2 THR HG23 H 1 1.316 0.004 . . . . . . A 2 THR HG23 . 30381 1 14 . 1 1 2 2 THR CA C 13 61.552 0.000 . . . . . . A 2 THR CA . 30381 1 15 . 1 1 2 2 THR CB C 13 70.718 0.000 . . . . . . A 2 THR CB . 30381 1 16 . 1 1 2 2 THR CG2 C 13 22.156 0.000 . . . . . . A 2 THR CG2 . 30381 1 17 . 1 1 2 2 THR N N 15 114.476 0.000 . . . . . . A 2 THR N . 30381 1 18 . 1 1 3 3 ALA H H 1 8.441 0.002 . . . . . . A 3 ALA H . 30381 1 19 . 1 1 3 3 ALA HA H 1 4.486 0.006 . . . . . . A 3 ALA HA . 30381 1 20 . 1 1 3 3 ALA HB1 H 1 1.307 0.005 . . . . . . A 3 ALA HB1 . 30381 1 21 . 1 1 3 3 ALA HB2 H 1 1.307 0.005 . . . . . . A 3 ALA HB2 . 30381 1 22 . 1 1 3 3 ALA HB3 H 1 1.307 0.005 . . . . . . A 3 ALA HB3 . 30381 1 23 . 1 1 3 3 ALA CA C 13 51.311 0.000 . . . . . . A 3 ALA CA . 30381 1 24 . 1 1 3 3 ALA CB C 13 17.713 0.000 . . . . . . A 3 ALA CB . 30381 1 25 . 1 1 3 3 ALA N N 15 123.664 0.000 . . . . . . A 3 ALA N . 30381 1 26 . 1 1 4 4 SER H H 1 7.283 0.003 . . . . . . A 4 SER H . 30381 1 27 . 1 1 4 4 SER HA H 1 4.286 0.012 . . . . . . A 4 SER HA . 30381 1 28 . 1 1 4 4 SER HB2 H 1 3.820 0.003 . . . . . . A 4 SER HB2 . 30381 1 29 . 1 1 4 4 SER HB3 H 1 3.684 0.010 . . . . . . A 4 SER HB3 . 30381 1 30 . 1 1 4 4 SER CA C 13 57.402 0.000 . . . . . . A 4 SER CA . 30381 1 31 . 1 1 4 4 SER CB C 13 65.359 0.045 . . . . . . A 4 SER CB . 30381 1 32 . 1 1 4 4 SER N N 15 113.376 0.000 . . . . . . A 4 SER N . 30381 1 33 . 1 1 5 5 ILE H H 1 8.169 0.003 . . . . . . A 5 ILE H . 30381 1 34 . 1 1 5 5 ILE HA H 1 4.215 0.005 . . . . . . A 5 ILE HA . 30381 1 35 . 1 1 5 5 ILE HB H 1 1.714 0.004 . . . . . . A 5 ILE HB . 30381 1 36 . 1 1 5 5 ILE HG12 H 1 1.362 0.005 . . . . . . A 5 ILE HG12 . 30381 1 37 . 1 1 5 5 ILE HG13 H 1 0.964 0.004 . . . . . . A 5 ILE HG13 . 30381 1 38 . 1 1 5 5 ILE HG21 H 1 0.773 0.000 . . . . . . A 5 ILE HG21 . 30381 1 39 . 1 1 5 5 ILE HG22 H 1 0.773 0.000 . . . . . . A 5 ILE HG22 . 30381 1 40 . 1 1 5 5 ILE HG23 H 1 0.773 0.000 . . . . . . A 5 ILE HG23 . 30381 1 41 . 1 1 5 5 ILE HD11 H 1 0.750 0.004 . . . . . . A 5 ILE HD11 . 30381 1 42 . 1 1 5 5 ILE HD12 H 1 0.750 0.004 . . . . . . A 5 ILE HD12 . 30381 1 43 . 1 1 5 5 ILE HD13 H 1 0.750 0.004 . . . . . . A 5 ILE HD13 . 30381 1 44 . 1 1 5 5 ILE CA C 13 57.760 0.000 . . . . . . A 5 ILE CA . 30381 1 45 . 1 1 5 5 ILE CB C 13 39.434 0.000 . . . . . . A 5 ILE CB . 30381 1 46 . 1 1 5 5 ILE CG1 C 13 26.932 0.017 . . . . . . A 5 ILE CG1 . 30381 1 47 . 1 1 5 5 ILE CG2 C 13 16.997 0.000 . . . . . . A 5 ILE CG2 . 30381 1 48 . 1 1 5 5 ILE CD1 C 13 12.625 0.000 . . . . . . A 5 ILE CD1 . 30381 1 49 . 1 1 5 5 ILE N N 15 119.145 0.000 . . . . . . A 5 ILE N . 30381 1 50 . 1 1 6 6 PRO HA H 1 5.012 0.005 . . . . . . A 6 PRO HA . 30381 1 51 . 1 1 6 6 PRO HB2 H 1 2.371 0.005 . . . . . . A 6 PRO HB2 . 30381 1 52 . 1 1 6 6 PRO HB3 H 1 1.951 0.005 . . . . . . A 6 PRO HB3 . 30381 1 53 . 1 1 6 6 PRO HG2 H 1 1.875 0.002 . . . . . . A 6 PRO HG2 . 30381 1 54 . 1 1 6 6 PRO HG3 H 1 1.766 0.007 . . . . . . A 6 PRO HG3 . 30381 1 55 . 1 1 6 6 PRO HD2 H 1 3.537 0.004 . . . . . . A 6 PRO HD2 . 30381 1 56 . 1 1 6 6 PRO HD3 H 1 3.438 0.004 . . . . . . A 6 PRO HD3 . 30381 1 57 . 1 1 6 6 PRO CA C 13 62.209 0.000 . . . . . . A 6 PRO CA . 30381 1 58 . 1 1 6 6 PRO CB C 13 33.019 0.012 . . . . . . A 6 PRO CB . 30381 1 59 . 1 1 6 6 PRO CG C 13 24.711 0.000 . . . . . . A 6 PRO CG . 30381 1 60 . 1 1 6 6 PRO CD C 13 49.892 0.015 . . . . . . A 6 PRO CD . 30381 1 61 . 1 1 7 7 PRO HA H 1 4.130 0.006 . . . . . . A 7 PRO HA . 30381 1 62 . 1 1 7 7 PRO HB2 H 1 2.353 0.005 . . . . . . A 7 PRO HB2 . 30381 1 63 . 1 1 7 7 PRO HB3 H 1 1.727 0.005 . . . . . . A 7 PRO HB3 . 30381 1 64 . 1 1 7 7 PRO HG2 H 1 2.014 0.005 . . . . . . A 7 PRO HG2 . 30381 1 65 . 1 1 7 7 PRO HG3 H 1 2.014 0.005 . . . . . . A 7 PRO HG3 . 30381 1 66 . 1 1 7 7 PRO HD2 H 1 3.719 0.006 . . . . . . A 7 PRO HD2 . 30381 1 67 . 1 1 7 7 PRO HD3 H 1 3.611 0.006 . . . . . . A 7 PRO HD3 . 30381 1 68 . 1 1 7 7 PRO CA C 13 63.313 0.000 . . . . . . A 7 PRO CA . 30381 1 69 . 1 1 7 7 PRO CB C 13 32.640 0.012 . . . . . . A 7 PRO CB . 30381 1 70 . 1 1 7 7 PRO CG C 13 27.109 0.000 . . . . . . A 7 PRO CG . 30381 1 71 . 1 1 7 7 PRO CD C 13 50.639 0.015 . . . . . . A 7 PRO CD . 30381 1 72 . 1 1 8 8 ILE H H 1 7.686 0.003 . . . . . . A 8 ILE H . 30381 1 73 . 1 1 8 8 ILE HA H 1 4.218 0.003 . . . . . . A 8 ILE HA . 30381 1 74 . 1 1 8 8 ILE HB H 1 1.812 0.003 . . . . . . A 8 ILE HB . 30381 1 75 . 1 1 8 8 ILE HG12 H 1 1.355 0.013 . . . . . . A 8 ILE HG12 . 30381 1 76 . 1 1 8 8 ILE HG13 H 1 1.053 0.003 . . . . . . A 8 ILE HG13 . 30381 1 77 . 1 1 8 8 ILE HG21 H 1 0.667 0.004 . . . . . . A 8 ILE HG21 . 30381 1 78 . 1 1 8 8 ILE HG22 H 1 0.667 0.004 . . . . . . A 8 ILE HG22 . 30381 1 79 . 1 1 8 8 ILE HG23 H 1 0.667 0.004 . . . . . . A 8 ILE HG23 . 30381 1 80 . 1 1 8 8 ILE HD11 H 1 0.715 0.012 . . . . . . A 8 ILE HD11 . 30381 1 81 . 1 1 8 8 ILE HD12 H 1 0.715 0.012 . . . . . . A 8 ILE HD12 . 30381 1 82 . 1 1 8 8 ILE HD13 H 1 0.715 0.012 . . . . . . A 8 ILE HD13 . 30381 1 83 . 1 1 8 8 ILE CB C 13 38.094 0.000 . . . . . . A 8 ILE CB . 30381 1 84 . 1 1 8 8 ILE CG1 C 13 26.801 0.008 . . . . . . A 8 ILE CG1 . 30381 1 85 . 1 1 8 8 ILE CG2 C 13 17.104 0.000 . . . . . . A 8 ILE CG2 . 30381 1 86 . 1 1 8 8 ILE CD1 C 13 11.945 0.000 . . . . . . A 8 ILE CD1 . 30381 1 87 . 1 1 8 8 ILE N N 15 122.230 0.000 . . . . . . A 8 ILE N . 30381 1 88 . 1 1 9 9 CYS H H 1 8.893 0.005 . . . . . . A 9 CYS H . 30381 1 89 . 1 1 9 9 CYS HA H 1 5.303 0.006 . . . . . . A 9 CYS HA . 30381 1 90 . 1 1 9 9 CYS HB2 H 1 2.539 0.005 . . . . . . A 9 CYS HB2 . 30381 1 91 . 1 1 9 9 CYS HB3 H 1 2.336 0.005 . . . . . . A 9 CYS HB3 . 30381 1 92 . 1 1 9 9 CYS CA C 13 55.461 0.000 . . . . . . A 9 CYS CA . 30381 1 93 . 1 1 9 9 CYS CB C 13 46.876 0.000 . . . . . . A 9 CYS CB . 30381 1 94 . 1 1 9 9 CYS N N 15 125.631 0.000 . . . . . . A 9 CYS N . 30381 1 95 . 1 1 10 10 HIS H H 1 8.923 0.003 . . . . . . A 10 HIS H . 30381 1 96 . 1 1 10 10 HIS HA H 1 4.787 0.007 . . . . . . A 10 HIS HA . 30381 1 97 . 1 1 10 10 HIS HB2 H 1 3.303 0.005 . . . . . . A 10 HIS HB2 . 30381 1 98 . 1 1 10 10 HIS HB3 H 1 2.883 0.008 . . . . . . A 10 HIS HB3 . 30381 1 99 . 1 1 10 10 HIS HD2 H 1 7.030 0.004 . . . . . . A 10 HIS HD2 . 30381 1 100 . 1 1 10 10 HIS HE1 H 1 8.448 0.000 . . . . . . A 10 HIS HE1 . 30381 1 101 . 1 1 10 10 HIS CB C 13 29.988 0.010 . . . . . . A 10 HIS CB . 30381 1 102 . 1 1 10 10 HIS N N 15 118.045 0.000 . . . . . . A 10 HIS N . 30381 1 103 . 1 1 11 11 DPN H H 1 7.728 0.004 . . . . . . A 11 DPN H . 30381 1 104 . 1 1 11 11 DPN N N 15 120.196 0.000 . . . . . . A 11 DPN N . 30381 1 105 . 1 1 11 11 DPN CA C 13 54.476 0.000 . . . . . . A 11 DPN CA . 30381 1 106 . 1 1 11 11 DPN CB C 13 37.612 0.000 . . . . . . A 11 DPN CB . 30381 1 107 . 1 1 11 11 DPN HA H 1 4.876 0.011 . . . . . . A 11 DPN HA . 30381 1 108 . 1 1 11 11 DPN HB2 H 1 3.052 0.008 . . . . . . A 11 DPN HB2 . 30381 1 109 . 1 1 11 11 DPN HB3 H 1 2.812 0.011 . . . . . . A 11 DPN HB3 . 30381 1 110 . 1 1 11 11 DPN HD2 H 1 6.816 0.005 . . . . . . A 11 DPN HD2 . 30381 1 111 . 1 1 11 11 DPN HE2 H 1 7.270 0.001 . . . . . . A 11 DPN HE2 . 30381 1 112 . 1 1 12 12 MMO N N 15 2.896 0.000 . . . . . . A 12 MMO N . 30381 1 113 . 1 1 12 12 MMO CA C 13 55.640 0.000 . . . . . . A 12 MMO CA . 30381 1 114 . 1 1 12 12 MMO CB C 13 28.315 0.048 . . . . . . A 12 MMO CB . 30381 1 115 . 1 1 12 12 MMO CD C 13 43.236 0.012 . . . . . . A 12 MMO CD . 30381 1 116 . 1 1 12 12 MMO CG C 13 26.917 0.032 . . . . . . A 12 MMO CG . 30381 1 117 . 1 1 12 12 MMO HA H 1 4.242 0.004 . . . . . . A 12 MMO HA . 30381 1 118 . 1 1 12 12 MMO HCB1 H 1 1.285 0.006 . . . . . . A 12 MMO HCB1 . 30381 1 119 . 1 1 12 12 MMO HCB2 H 1 -0.047 0.003 . . . . . . A 12 MMO HCB2 . 30381 1 120 . 1 1 12 12 MMO HCD1 H 1 2.688 0.015 . . . . . . A 12 MMO HCD1 . 30381 1 121 . 1 1 12 12 MMO HCD2 H 1 2.664 0.009 . . . . . . A 12 MMO HCD2 . 30381 1 122 . 1 1 12 12 MMO HCG1 H 1 0.607 0.004 . . . . . . A 12 MMO HCG1 . 30381 1 123 . 1 1 12 12 MMO HCG2 H 1 -0.441 0.004 . . . . . . A 12 MMO HCG2 . 30381 1 124 . 1 1 12 12 MMO HE H 1 6.859 0.005 . . . . . . A 12 MMO HE . 30381 1 125 . 1 1 12 12 MMO NE N 15 119.795 0.000 . . . . . . A 12 MMO NE . 30381 1 126 . 1 1 13 13 E9M N N 15 2.866 0.000 . . . . . . A 13 E9M N . 30381 1 127 . 1 1 13 13 E9M CA C 13 62.985 0.000 . . . . . . A 13 E9M CA . 30381 1 128 . 1 1 13 13 E9M CB C 13 27.140 0.000 . . . . . . A 13 E9M CB . 30381 1 129 . 1 1 13 13 E9M HA H 1 5.198 0.013 . . . . . . A 13 E9M HA . 30381 1 130 . 1 1 13 13 E9M HB2 H 1 3.174 0.014 . . . . . . A 13 E9M HB2 . 30381 1 131 . 1 1 13 13 E9M HB3 H 1 3.132 0.013 . . . . . . A 13 E9M HB3 . 30381 1 132 . 1 1 13 13 E9M HD1 H 1 7.119 0.003 . . . . . . A 13 E9M HD1 . 30381 1 133 . 1 1 13 13 E9M HE1 H 1 10.179 0.003 . . . . . . A 13 E9M HE1 . 30381 1 134 . 1 1 13 13 E9M HE3 H 1 7.428 0.004 . . . . . . A 13 E9M HE3 . 30381 1 135 . 1 1 13 13 E9M HZ2 H 1 7.443 0.004 . . . . . . A 13 E9M HZ2 . 30381 1 136 . 1 1 14 14 ARG H H 1 7.472 0.005 . . . . . . A 14 ARG H . 30381 1 137 . 1 1 14 14 ARG HA H 1 4.527 0.002 . . . . . . A 14 ARG HA . 30381 1 138 . 1 1 14 14 ARG HB2 H 1 1.697 0.010 . . . . . . A 14 ARG HB2 . 30381 1 139 . 1 1 14 14 ARG HB3 H 1 1.484 0.010 . . . . . . A 14 ARG HB3 . 30381 1 140 . 1 1 14 14 ARG HG2 H 1 1.437 0.006 . . . . . . A 14 ARG HG2 . 30381 1 141 . 1 1 14 14 ARG HG3 H 1 1.437 0.006 . . . . . . A 14 ARG HG3 . 30381 1 142 . 1 1 14 14 ARG HD2 H 1 3.087 0.002 . . . . . . A 14 ARG HD2 . 30381 1 143 . 1 1 14 14 ARG HD3 H 1 3.087 0.002 . . . . . . A 14 ARG HD3 . 30381 1 144 . 1 1 14 14 ARG HE H 1 7.172 0.004 . . . . . . A 14 ARG HE . 30381 1 145 . 1 1 14 14 ARG CA C 13 55.431 0.000 . . . . . . A 14 ARG CA . 30381 1 146 . 1 1 14 14 ARG CB C 13 29.426 0.065 . . . . . . A 14 ARG CB . 30381 1 147 . 1 1 14 14 ARG CG C 13 26.969 0.000 . . . . . . A 14 ARG CG . 30381 1 148 . 1 1 14 14 ARG CD C 13 43.271 0.000 . . . . . . A 14 ARG CD . 30381 1 149 . 1 1 14 14 ARG N N 15 126.498 0.000 . . . . . . A 14 ARG N . 30381 1 150 . 1 1 14 14 ARG NE N 15 119.262 0.000 . . . . . . A 14 ARG NE . 30381 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 30381 _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 2 _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 7.283 4.287 1 T 1.619e+06 0.00e+00 a 0 H.4 HA.4 2 7.283 3.823 1 T 2.361e+05 0.00e+00 a 0 H.4 HB2.4 3 7.283 3.671 1 T 7.956e+05 0.00e+00 a 0 H.4 HB3.4 4 8.170 3.815 1 T 1.817e+06 0.00e+00 a 0 H.5 HB2.4 5 8.170 3.684 1 T 5.426e+05 0.00e+00 a 0 H.5 HB3.4 6 8.170 4.291 1 T 2.950e+06 0.00e+00 a 0 H.5 HA.4 7 8.166 4.213 1 T 2.058e+04 0.00e+00 a 0 H.5 HA.5 8 3.816 4.295 1 T 1.365e+06 0.00e+00 a 0 HB2.4 HA.4 10 3.689 4.295 1 T 1.372e+06 0.00e+00 a 0 HB3.4 HA.4 11 3.685 3.819 1 T 3.641e+07 0.00e+00 a 0 HB3.4 HB2.4 12 8.459 2.775 1 T 3.479e+05 0.00e+00 a 0 H.1 HB3.1 13 8.459 3.165 1 T 1.677e+06 0.00e+00 a 0 H.1 HB2.1 14 8.455 5.656 1 T 1.066e+06 0.00e+00 a 0 H.1 HA.1 15 8.664 1.320 1 T 2.067e+06 0.00e+00 a 0 H.2 QG2.2 16 8.660 2.781 1 T 1.450e+06 0.00e+00 a 0 H.2 HB3.1 17 8.660 3.158 1 T 4.935e+05 0.00e+00 a 0 H.2 HB2.1 18 8.664 4.340 1 T 9.711e+05 0.00e+00 a 0 H.2 HA.2 19 8.664 4.455 1 T 5.920e+05 0.00e+00 a 0 H.2 HB.2 20 4.326 4.453 1 T 1.421e+06 0.00e+00 a 0 HA.2 HB.2 21 3.156 5.663 1 T -5.600e+04 0.00e+00 a 0 HB2.1 HA.1 22 2.775 5.667 1 T 1.361e+06 0.00e+00 a 0 HB3.1 HA.1 23 1.314 4.325 1 T 2.343e+06 0.00e+00 a 0 QG2.2 HA.2 24 1.314 4.457 1 T 4.914e+06 0.00e+00 a 0 QG2.2 HB.2 25 8.667 5.661 1 T 5.537e+06 0.00e+00 a 0 H.2 HA.1 26 8.174 1.717 1 T 1.630e+06 0.00e+00 a 0 H.5 HB.5 27 8.174 1.364 1 T 4.633e+05 0.00e+00 a 0 H.5 HG12.5 28 8.166 0.970 1 T 2.816e+05 0.00e+00 a 0 H.5 HG13.5 29 8.166 0.756 1 T 4.468e+05 0.00e+00 a 0 H.5 QD1.5 30 8.439 4.328 1 T 5.497e+06 0.00e+00 a 0 H.3 HA.2 31 8.439 4.447 1 T 2.953e+06 0.00e+00 a 0 H.3 HB.2 32 1.305 4.495 1 T 3.339e+06 0.00e+00 a 0 QB.3 HA.3 33 8.441 1.312 1 T 3.648e+06 0.00e+00 a 0 H.3 QB.3 34 8.441 4.485 1 T 3.029e+06 0.00e+00 a 0 H.3 HA.3 35 7.275 1.314 1 T 4.554e+05 0.00e+00 a 0 H.4 QB.3 36 7.284 4.478 1 T 1.175e+06 0.00e+00 a 0 H.4 HA.3 37 1.817 4.213 1 T 8.688e+05 0.00e+00 a 0 HB.8 HA.8 38 1.337 4.217 1 T 6.442e+05 0.00e+00 a 0 HG12.8 HA.8 39 1.058 4.213 1 T 5.336e+05 0.00e+00 a 0 HG13.8 HA.8 40 0.713 4.221 1 T 9.731e+05 0.00e+00 a 0 QD1.8 HA.8 41 0.664 4.217 1 T 1.514e+06 0.00e+00 a 0 QG2.8 HA.8 42 1.723 4.217 1 T 1.031e+06 0.00e+00 a 0 HB.5 HA.5 43 1.370 4.221 1 T 8.294e+05 0.00e+00 a 0 HG12.5 HA.5 44 0.963 4.213 1 T 5.975e+05 0.00e+00 a 0 HG13.5 HA.5 45 0.746 4.213 1 T 3.343e+06 0.00e+00 a 0 QD1.5 HA.5 46 7.691 4.224 1 T 1.151e+06 0.00e+00 a 0 H.8 HA.8 47 7.691 4.137 1 T 3.912e+06 0.00e+00 a 0 H.8 HA.7 48 7.683 1.809 1 T 1.448e+06 0.00e+00 a 0 H.8 HB.8 49 7.683 1.731 1 T 4.205e+05 0.00e+00 a 0 H.8 HB3.7 50 7.683 2.359 1 T 2.755e+05 0.00e+00 a 0 H.8 HB2.7 51 2.351 3.721 1 T 5.116e+05 0.00e+00 a 0 HB2.7 HD2.7 53 1.727 3.717 1 T 3.458e+05 0.00e+00 a 0 HB3.7 HD2.7 54 1.727 3.611 1 T 3.677e+05 0.00e+00 a 0 HB3.7 HD3.7 55 2.015 3.611 1 T 1.601e+06 0.00e+00 a 0 HG2.7 HD3.7 56 2.347 3.623 1 T 6.934e+05 0.00e+00 a 0 HB2.7 HD3.7 57 2.351 4.128 1 T 1.827e+06 0.00e+00 a 0 HB2.7 HA.7 58 2.015 4.140 1 T 2.246e+05 0.00e+00 a 0 HG2.7 HA.7 59 1.719 4.128 1 T 6.310e+05 0.00e+00 a 0 HB3.7 HA.7 60 3.607 3.721 1 T 1.732e+07 0.00e+00 a 0 HD3.7 HD2.7 61 3.726 5.010 1 T 3.361e+06 0.00e+00 a 0 HD2.7 HA.6 62 3.615 5.010 1 T 2.714e+06 0.00e+00 a 0 HD3.7 HA.6 63 4.132 2.355 1 T 2.853e+06 0.00e+00 a 0 HA.7 HB2.7 64 4.128 1.719 1 T 8.826e+05 0.00e+00 a 0 HA.7 HB3.7 65 4.132 2.022 1 T 2.653e+05 0.00e+00 a 0 HA.7 HG3.7 66 3.710 1.731 1 T 2.813e+05 0.00e+00 a 0 HD2.7 HB3.7 67 3.607 1.731 1 T 3.346e+05 0.00e+00 a 0 HD3.7 HB3.7 68 3.730 2.018 1 T 1.821e+06 0.00e+00 a 0 HD2.7 HG2.7 69 3.615 2.006 1 T 2.119e+06 0.00e+00 a 0 HD3.7 HG2.7 70 3.718 2.355 1 T 5.081e+05 0.00e+00 a 0 HD2.7 HB2.7 71 3.615 2.351 1 T 4.997e+05 0.00e+00 a 0 HD3.7 HB2.7 72 3.439 5.002 1 T 2.597e+05 0.00e+00 a 0 HD3.6 HA.6 73 2.380 5.018 1 T 2.067e+06 0.00e+00 a 0 HB2.6 HA.6 74 1.941 5.014 1 T 8.949e+05 0.00e+00 a 0 HB3.6 HA.6 75 1.879 5.010 1 T 2.770e+05 0.00e+00 a 0 HG2.6 HA.6 76 1.760 5.006 1 T 2.733e+05 0.00e+00 a 0 HG3.6 HA.6 77 1.871 3.541 1 T 1.386e+06 0.00e+00 a 0 HG2.6 HD2.6 78 1.760 3.541 1 T 1.396e+06 0.00e+00 a 0 HG3.6 HD2.6 79 1.875 3.438 1 T 2.367e+06 0.00e+00 a 0 HG2.6 HD3.6 80 1.764 3.438 1 T 1.574e+06 0.00e+00 a 0 HG3.6 HD3.6 81 2.363 3.434 1 T 6.762e+05 0.00e+00 a 0 HB2.6 HD3.6 82 3.443 3.545 1 T 2.522e+07 0.00e+00 a 0 HD3.6 HD2.6 83 1.953 3.442 1 T 3.048e+05 0.00e+00 a 0 HB3.6 HD3.6 84 1.945 3.537 1 T 3.958e+05 0.00e+00 a 0 HB3.6 HD2.6 85 4.206 5.018 1 T 5.242e+06 0.00e+00 a 0 HA.5 HA.6 87 0.742 5.014 1 T 2.019e+06 0.00e+00 a 0 QD1.5 HA.6 88 3.722 4.222 1 T 8.244e+05 0.00e+00 a 0 HD2.7 HA.5 89 3.619 4.226 1 T 3.713e+05 0.00e+00 a 0 HD3.7 HA.5 90 2.542 5.317 1 T 4.885e+05 0.00e+00 a 0 HB2.9 HA.9 91 2.336 5.308 1 T 1.674e+06 0.00e+00 a 0 HB3.9 HA.9 92 5.302 5.658 1 T 4.725e+06 0.00e+00 a 0 HA.9 HA.1 93 5.657 5.304 1 T 3.448e+06 0.00e+00 a 0 HA.1 HA.9 94 8.892 2.329 1 T 5.908e+05 0.00e+00 a 0 H.9 HB3.9 95 8.892 2.539 1 T 1.872e+06 0.00e+00 a 0 H.9 HB2.9 96 8.883 5.304 1 T 1.529e+05 0.00e+00 a 0 H.9 HA.9 97 8.901 4.222 1 T 5.636e+06 0.00e+00 a 0 H.9 HA.8 98 7.685 0.675 1 T 2.469e+05 0.00e+00 a 0 H.8 QG2.8 99 7.685 0.728 1 T 2.399e+05 0.00e+00 a 0 H.8 QD1.8 100 7.685 1.051 1 T 3.775e+05 0.00e+00 a 0 H.8 HG13.8 102 8.892 0.666 1 T 8.036e+05 0.00e+00 a 0 H.9 - 103 8.896 0.733 1 T 2.022e+05 0.00e+00 a 0 H.9 - 104 8.892 1.810 1 T 1.897e+05 0.00e+00 a 0 H.9 HB.8 105 8.928 4.788 1 T 3.612e+05 0.00e+00 a 0 H.10 HA.10 106 8.923 3.299 1 T 4.750e+05 0.00e+00 a 0 H.10 HB2.10 107 8.923 2.877 1 T 1.345e+06 0.00e+00 a 0 H.10 HB3.10 108 7.025 2.881 1 T 6.139e+05 0.00e+00 a 0 HD2.10 HB3.10 109 7.030 3.312 1 T 2.792e+05 0.00e+00 a 0 HD2.10 HB2.10 111 8.919 5.300 1 T 6.058e+06 0.00e+00 a 0 H.10 HA.9 112 8.923 2.329 1 T 1.065e+06 0.00e+00 a 0 H.10 HB3.9 113 8.923 2.540 1 T 8.634e+05 0.00e+00 a 0 H.10 HB2.9 114 3.297 4.788 1 T 6.336e+05 0.00e+00 a 0 HB2.10 HA.10 115 2.866 4.780 1 T 6.933e+05 0.00e+00 a 0 HB3.10 HA.10 116 7.722 2.881 1 T 6.995e+05 0.00e+00 a 0 H.11 HB3.10 117 7.731 3.299 1 T 3.201e+05 0.00e+00 a 0 H.11 HB2.10 118 7.727 4.780 1 T 1.583e+06 0.00e+00 a 0 H.11 HA.10 119 3.043 4.878 1 T 1.717e+06 0.00e+00 a 0 HB2.11 HA.11 120 2.805 4.883 1 T 5.587e+05 0.00e+00 a 0 HB3.11 HA.11 121 7.729 3.052 1 T 8.096e+05 0.00e+00 a 0 H.11 HB2.11 122 7.724 2.809 1 T 1.244e+06 0.00e+00 a 0 H.11 HB3.11 123 7.729 6.819 1 T 2.163e+05 0.00e+00 a 0 H.11 QD.11 124 7.729 4.880 1 T 9.729e+05 0.00e+00 a 0 H.11 HA.11 125 6.809 4.880 1 T 3.516e+05 0.00e+00 a 0 QD.11 HA.11 126 6.818 3.059 1 T 1.638e+06 0.00e+00 a 0 QD.11 HB2.11 127 6.809 2.803 1 T 7.882e+05 0.00e+00 a 0 QD.11 HB3.11 128 7.463 4.527 1 T 6.090e+05 0.00e+00 a 0 H.14 HA.14 129 8.459 4.527 1 T 5.643e+06 0.00e+00 a 0 H.1 HA.14 130 7.459 5.191 1 T 2.597e+06 0.00e+00 a 0 H.14 HA.13 133 6.859 -0.438 1 T 2.334e+05 0.00e+00 a 0 HE.12 HG3.12 136 1.284 4.244 1 T 5.934e+05 0.00e+00 a 0 HB2.12 HA.12 137 0.608 4.240 1 T 3.515e+05 0.00e+00 a 0 HG2.12 HA.12 139 -0.051 4.247 1 T 1.036e+06 0.00e+00 a 0 HB3.12 HA.12 140 -0.443 4.247 1 T 6.689e+05 0.00e+00 a 0 HG3.12 HA.12 142 10.178 7.115 1 T 1.953e+06 0.00e+00 a 0 HE1.13 HD1.13 143 10.178 7.448 1 T 9.414e+05 0.00e+00 a 0 HE1.13 HZ2.13 145 7.119 5.199 1 T 3.065e+05 0.00e+00 a 0 HD1.13 HA.13 151 7.471 2.886 1 T 7.515e+05 0.00e+00 a 0 H.14 QN.13 #added manually 153 7.474 1.695 1 T 7.876e+05 0.00e+00 a 0 H.14 HB2.14 154 7.478 1.494 1 T 1.265e+06 0.00e+00 a 0 H.14 HB3.14 155 7.478 1.439 1 T 1.036e+06 0.00e+00 a 0 H.14 HG3.14 156 7.436 -0.437 1 T 3.615e+05 0.00e+00 a 0 HZ2.13 HG3.12 157 7.120 -0.441 1 T 1.997e+05 0.00e+00 a 0 HD1.13 HG3.12 158 7.120 -0.042 1 T 3.981e+05 0.00e+00 a 0 HD1.13 HB3.12 159 7.440 -0.046 1 T 2.047e+05 0.00e+00 a 0 HZ2.13 HB3.12 160 8.445 0.665 1 T 2.574e+05 0.00e+00 a 0 H.1 - 161 8.449 0.723 1 T 2.324e+05 0.00e+00 a 0 H.1 - 162 8.924 1.703 1 T 2.037e+05 0.00e+00 a 0 H.10 HB2.14 163 8.920 1.476 1 T 2.814e+05 0.00e+00 a 0 H.10 HB3.14 164 8.457 1.463 1 T 3.088e+05 0.00e+00 a 0 H.1 HB3.14 165 8.457 1.703 1 T 3.219e+05 0.00e+00 a 0 H.1 HB2.14 166 5.662 3.156 1 T -2.583e+05 0.00e+00 a 0 HA.1 HB2.1 167 5.658 2.774 1 T 1.705e+06 0.00e+00 a 0 HA.1 HB3.1 168 8.919 7.734 1 T 1.911e+06 0.00e+00 a 0 H.10 H.11 169 8.924 7.474 1 T 3.529e+05 0.00e+00 a 0 H.10 H.14 170 8.663 7.692 1 T 1.262e+06 0.00e+00 a 0 H.2 H.8 173 10.180 3.145 1 T 1.140e+05 0.00e+00 a 0 HE1.13 HB2.13 174 10.185 2.670 1 T 2.582e+05 0.00e+00 a 0 HE1.13 HD3.12 176 8.659 1.716 1 T 2.333e+05 0.00e+00 a 0 H.2 HB3.7 177 8.659 0.729 1 T 1.725e+05 0.00e+00 a 0 H.2 - 178 8.659 0.687 1 T 1.612e+05 0.00e+00 a 0 H.2 - 179 7.730 2.339 1 T 1.303e+06 0.00e+00 a 0 H.11 HB3.9 180 7.730 2.541 1 T 2.922e+05 0.00e+00 a 0 H.11 HB2.9 181 1.682 4.528 1 T 6.722e+05 0.00e+00 a 0 HB2.14 HA.14 182 1.484 4.528 1 T 7.363e+05 0.00e+00 a 0 HB3.14 HA.14 183 1.438 4.528 1 T 1.114e+06 0.00e+00 a 0 HG2.14 HA.14 184 1.968 3.616 1 T 1.643e+06 0.00e+00 a 0 - - 187 -0.042 2.897 1 T 4.621e+05 0.00e+00 a 0 HB3.12 QN.12 #added manually 188 -0.046 2.675 1 T 5.001e+05 0.00e+00 a 0 HB3.12 HD2.12 189 -0.046 1.292 1 T 5.330e+06 0.00e+00 a 0 HB3.12 HB2.12 190 -0.439 2.893 1 T 2.305e+05 0.00e+00 a 0 HG3.12 QN.12 #added manually 191 -0.443 2.666 1 T 7.298e+05 0.00e+00 a 0 HG3.12 HD2.12 192 -0.439 1.283 1 T 8.403e+05 0.00e+00 a 0 HG3.12 HB2.12 193 -0.439 0.602 1 T 3.862e+06 0.00e+00 a 0 HG3.12 HG2.12 194 -0.451 -0.050 1 T 7.587e+05 0.00e+00 a 0 HG3.12 HB3.12 195 -0.052 0.606 1 T 1.198e+06 0.00e+00 a 0 HB3.12 HG2.12 197 6.811 -0.440 1 T 6.804e+05 0.00e+00 a 0 QD.11 HG3.12 198 6.816 0.615 1 T 1.124e+06 0.00e+00 a 0 QD.11 HG2.12 199 6.862 0.615 1 T 1.513e+05 0.00e+00 a 0 HE.12 HG2.12 200 6.820 1.283 1 T 2.630e+05 0.00e+00 a 0 QD.11 HB2.12 201 6.807 4.232 1 T 2.399e+05 0.00e+00 a 0 QD.11 - 202 6.816 4.779 1 T 2.255e+05 0.00e+00 a 0 QD.11 HA.10 203 6.811 2.895 1 T 6.126e+05 0.00e+00 a 0 QD.11 HB3.10 204 6.858 1.285 1 T 1.725e+05 0.00e+00 a 0 HE.12 HB2.12 205 2.018 3.717 1 T 1.937e+06 0.00e+00 a 0 HG3.7 HD2.7 206 8.167 0.773 1 T 3.618e+05 0.00e+00 a 0 H.5 QG2.5 207 0.603 2.676 1 T 5.172e+05 0.00e+00 a 0 HG2.12 HD2.12 208 0.606 1.281 1 T 8.644e+05 0.00e+00 a 0 HG2.12 HB2.12 209 2.898 4.880 1 T 7.177e+06 0.00e+00 a 0 QN.12 HA.11 #added manually 211 0.608 2.897 1 T 6.504e+05 0.00e+00 a 0 HG2.12 QN.12 # added manually 212 6.849 2.664 1 T 4.243e+05 0.00e+00 a 0 HE.12 HD3.12 213 6.849 2.704 1 T 4.563e+05 0.00e+00 a 0 HE.12 HD2.12 214 3.180 5.200 1 T 9.035e+05 0.00e+00 a 0 HB2.13 HA.13 215 3.128 5.200 1 T 2.218e+06 0.00e+00 a 0 HB3.13 HA.13 216 7.115 3.177 1 T 1.751e+06 0.00e+00 a 0 HD1.13 HB2.13 217 7.115 3.136 1 T 1.107e+06 0.00e+00 a 0 HD1.13 HB3.13 218 7.430 3.129 1 T 1.253e+06 0.00e+00 a 0 HE3.13 HB3.13 219 7.430 3.185 1 T 8.158e+05 0.00e+00 a 0 HE3.13 HB2.13 220 7.470 3.181 1 T 2.181e+05 0.00e+00 a 0 H.14 HB2.13 221 7.474 3.125 1 T 2.675e+05 0.00e+00 a 0 H.14 HB3.13 222 7.426 4.246 1 T 8.936e+05 0.00e+00 a 0 HE3.13 - 223 7.474 4.253 1 T 5.696e+05 0.00e+00 a 0 H.14 HA.12 #added manually 225 7.119 4.239 1 T 3.363e+05 0.00e+00 a 0 HD1.13 - 226 7.444 2.700 1 T 3.698e+05 0.00e+00 a 0 HZ2.13 HD2.12 227 7.444 2.645 1 T 4.594e+05 0.00e+00 a 0 HZ2.13 HD3.12 228 7.685 1.366 1 T 4.851e+05 0.00e+00 a 0 H.8 HG12.8 229 7.685 1.325 1 T 4.930e+05 0.00e+00 a 0 - - 230 7.271 3.055 1 T 1.703e+05 0.00e+00 a 0 QE.11 HB2.11 231 7.271 2.807 1 T 1.434e+05 0.00e+00 a 0 QE.11 HB3.11 232 7.271 6.824 1 T 4.969e+06 0.00e+00 a 0 QE.11 QD.11 233 7.733 5.304 1 T 2.354e+05 0.00e+00 a 0 H.11 HA.9 234 3.532 5.006 1 T 1.504e+05 0.00e+00 a 0 HD2.6 HA.6 235 7.268 2.341 1 T 3.045e+05 0.00e+00 a 0 QE.11 HB3.9 236 7.268 2.546 1 T 4.777e+05 0.00e+00 a 0 QE.11 HB2.9 237 4.239 5.193 1 T 8.157e+06 0.00e+00 a 0 HA.12 HA.13 238 7.422 5.189 1 T 1.373e+06 0.00e+00 a 0 HE3.13 HA.13 239 7.284 4.130 1 T 6.461e+05 0.00e+00 a 0 H.4 HA.7 240 7.433 2.338 1 T 3.630e+05 0.00e+00 a 0 HE3.13 HB3.9 241 7.430 2.538 1 T 1.951e+05 0.00e+00 a 0 HE3.13 HB2.9 242 2.775 3.165 1 T 1.009e+07 0.00e+00 a 0 HB3.1 HB2.1 243 -0.446 5.189 1 T 1.236e+05 0.00e+00 a 0 HG3.12 HA.13 244 -0.049 5.183 1 T 1.726e+05 0.00e+00 a 0 HB3.12 HA.13 246 2.336 5.666 1 T 2.348e+05 0.00e+00 a 0 HB3.9 HA.1 247 8.662 5.298 1 T 7.133e+05 0.00e+00 a 0 H.2 HA.9 251 6.820 2.544 1 T 1.218e+05 0.00e+00 a 0 QD.11 HB2.9 252 6.820 2.343 1 T 1.487e+05 0.00e+00 a 0 QD.11 HB3.9 253 2.888 3.311 1 T -2.210e+06 0.00e+00 a 0 HB3.10 HB2.10 254 1.286 2.892 1 T 1.495e+06 0.00e+00 a 0 HB2.12 QN.12 #added manually 255 3.185 4.241 1 T 4.364e+05 0.00e+00 a 0 - HA.12 256 3.139 4.238 1 T 4.850e+05 0.00e+00 a 0 - HA.12 257 10.175 -0.436 1 T 8.296e+04 0.00e+00 a 0 HE1.13 HG3.12 258 10.182 -0.046 1 T 3.520e+05 0.00e+00 a 0 HE1.13 HB3.12 259 10.175 1.299 1 T 1.539e+05 0.00e+00 a 0 HE1.13 HB2.12 260 4.246 2.896 1 T 4.699e+05 0.00e+00 a 0 - - 261 2.896 1.290 1 T 3.402e+06 0.00e+00 a 0 - - 262 3.111 2.886 1 T 3.477e+06 0.00e+00 a 0 HB3.13 QN.13 #added manually ; 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 . . 11.9705 ppm . . . 4.76 . . 30381 1 2 . . C 12 C . . 100 ppm . . . 4.76 . . 30381 1 3 . . N 14 HN . . 35 ppm . . . 4.76 . . 30381 1 stop_ save_