data_30382 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30382 _Entry.Title ; SFTI-HFRW-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-12-14 _Entry.Accession_date 2017-12-14 _Entry.Last_release_date 2018-01-10 _Entry.Original_release_date 2018-01-10 _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. . . 30382 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30382 SFTI . 30382 'cyclic peptide' . 30382 melanocortin . 30382 pharmacophore . 30382 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30382 spectral_peak_list 1 30382 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 30382 '15N chemical shifts' 12 30382 '1H chemical shifts' 87 30382 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 . 30382 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BVX 'BMRB Entry Tracking System' 30382 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30382 _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. . . . 30382 1 2 Philipp Cromm P. M. . . 30382 1 3 Andrew White A. M. . . 30382 1 4 Christina Schroeder C. I. . . 30382 1 5 Quentin Kaas Q. . . . 30382 1 6 Joachim Weidmann J. . . . 30382 1 7 Abdullah 'Ahmad Fuaad' A. . . . 30382 1 8 Olivier Cheneval O. . . . 30382 1 9 Peta Harvey P. J. . . 30382 1 10 Norelle Daly N. L. . . 30382 1 11 Yang Zhou Y. . . . 30382 1 12 Anita Dellsen A. . . . 30382 1 13 Torben Osterlund T. . . . 30382 1 14 Niklas Larsson N. . . . 30382 1 15 Laurent Knerr L. . . . 30382 1 16 Udo Bauer U. . . . 30382 1 17 Horst Kessler H. . . . 30382 1 18 Minying Cai M. . . . 30382 1 19 Victor Hruby V. J. . . 30382 1 20 Alleyn Plowright A. T. . . 30382 1 21 David Craik D. J. . . 30382 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30382 _Assembly.ID 1 _Assembly.Name 'Trypsin inhibitor HFRW-2' _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 . . . . . . 30382 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30382 _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 ; CTHXXWPICFPDGR ; _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 1751.042 _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 . 30382 1 2 . THR . 30382 1 3 . HIS . 30382 1 4 . DPN . 30382 1 5 . MMO . 30382 1 6 . TRP . 30382 1 7 . PRO . 30382 1 8 . ILE . 30382 1 9 . CYS . 30382 1 10 . PHE . 30382 1 11 . PRO . 30382 1 12 . ASP . 30382 1 13 . GLY . 30382 1 14 . ARG . 30382 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 30382 1 . THR 2 2 30382 1 . HIS 3 3 30382 1 . DPN 4 4 30382 1 . MMO 5 5 30382 1 . TRP 6 6 30382 1 . PRO 7 7 30382 1 . ILE 8 8 30382 1 . CYS 9 9 30382 1 . PHE 10 10 30382 1 . PRO 11 11 30382 1 . ASP 12 12 30382 1 . GLY 13 13 30382 1 . ARG 14 14 30382 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 30382 _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 . . . . . . . . . . . . . 30382 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 30382 _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' . . . . . . . . . . . . . . . . 30382 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MMO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MMO _Chem_comp.Entry_ID 30382 _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 30382 MMO CN[C@@H](CCCNC(N)=N)C(O)=O SMILES_CANONICAL CACTVS 3.370 30382 MMO CN[CH](CCCNC(N)=N)C(O)=O SMILES CACTVS 3.370 30382 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 30382 MMO NTWVQPHTOUKMDI-YFKPBYRVSA-N InChIKey InChI 1.03 30382 MMO O=C(O)C(NC)CCCNC(=[N@H])N SMILES ACDLabs 12.01 30382 MMO [H]/N=C(\N)/NCCC[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30382 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 30382 MMO N~2~-methyl-L-arginine 'SYSTEMATIC NAME' ACDLabs 12.01 30382 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 . 30382 MMO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 14.461 . -11.725 . 16.444 . 2.018 -0.169 -0.287 2 . 30382 MMO C C C C . C . . N 0 . . . 1 no no . . . . 14.731 . -10.762 . 17.610 . 3.190 0.744 -0.037 3 . 30382 MMO O O O O . O . . N 0 . . . 1 no no . . . . 15.622 . -9.910 . 17.535 . 3.780 0.697 1.016 4 . 30382 MMO CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.600 . -11.697 . 15.361 . 0.721 0.550 0.088 5 . 30382 MMO CG CG CG CG . C . . N 0 . . . 1 no no . . . . 15.302 . -12.698 . 14.211 . -0.475 -0.329 -0.282 6 . 30382 MMO CD CD CD CD . C . . N 0 . . . 1 no no . . . . 16.434 . -12.730 . 13.160 . -1.772 0.391 0.093 7 . 30382 MMO NE NE NE NE . N . . N 0 . . . 1 no no . . . . 16.663 . -11.409 . 12.544 . -2.918 -0.451 -0.261 8 . 30382 MMO CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 17.663 . -11.179 . 11.711 . -4.196 -0.010 -0.016 9 . 30382 MMO NH2 NH2 NH2 NH2 . N . . N 0 . . . 1 no no . . . . 18.536 . -12.110 . 11.361 . -4.400 1.221 0.561 10 . 30382 MMO NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 no no . . . . 17.800 . -9.951 . 11.183 . -5.216 -0.759 -0.331 11 . 30382 MMO CN CN CN CN . C . . N 0 . . . 1 no no . . . . 12.809 . -10.043 . 15.332 . 3.015 -2.371 -0.138 12 . 30382 MMO H2 H2 H2 H . H . . N 0 . . . 1 no yes . . . . 13.045 . -12.008 . 15.047 . 2.514 -1.159 1.449 13 . 30382 MMO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.446 . -12.750 . 16.843 . 1.990 -0.444 -1.342 14 . 30382 MMO HCB1 HCB1 HCB1 HCB1 . H . . N 0 . . . 0 no no . . . . 15.669 . -10.682 . 14.942 . 0.711 0.746 1.160 15 . 30382 MMO HCB2 HCB2 HCB2 HCB2 . H . . N 0 . . . 0 no no . . . . 16.552 . -11.973 . 15.837 . 0.660 1.494 -0.454 16 . 30382 MMO HCG1 HCG1 HCG1 HCG1 . H . . N 0 . . . 0 no no . . . . 15.194 . -13.705 . 14.641 . -0.465 -0.525 -1.354 17 . 30382 MMO HCG2 HCG2 HCG2 HCG2 . H . . N 0 . . . 0 no no . . . . 14.370 . -12.393 . 13.713 . -0.413 -1.273 0.260 18 . 30382 MMO HCD1 HCD1 HCD1 HCD1 . H . . N 0 . . . 0 no no . . . . 17.362 . -13.051 . 13.655 . -1.782 0.586 1.165 19 . 30382 MMO HCD2 HCD2 HCD2 HCD2 . H . . N 0 . . . 0 no no . . . . 16.157 . -13.442 . 12.369 . -1.834 1.334 -0.449 20 . 30382 MMO HH21 HH21 HH21 HH21 . H . . N 0 . . . 0 no no . . . . 19.272 . -11.890 . 10.720 . -3.642 1.778 0.795 21 . 30382 MMO HH22 HH22 HH22 HH22 . H . . N 0 . . . 0 no no . . . . 18.460 . -13.033 . 11.737 . -5.303 1.532 0.734 22 . 30382 MMO HH11 HH11 HH11 HH11 . H . . N 0 . . . 0 no no . . . . 18.582 . -9.895 . 10.563 . -6.118 -0.448 -0.158 23 . 30382 MMO HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 no no . . . . 11.785 . -10.035 . 14.931 . 3.092 -3.264 0.483 24 . 30382 MMO HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 12.886 . -9.318 . 16.155 . 2.581 -2.635 -1.102 25 . 30382 MMO HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 13.516 . -9.770 . 14.535 . 4.008 -1.949 -0.290 26 . 30382 MMO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.093 . -10.648 . 18.885 . 3.579 1.612 -0.985 27 . 30382 MMO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 14.498 . -9.946 . 19.381 . 4.336 2.177 -0.779 28 . 30382 MMO HE HE HE HE . H . . N 0 . . . 1 no no . . . . 16.038 . -10.660 . 12.765 . -2.774 -1.320 -0.668 29 . 30382 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 . 30382 MMO 2 . SING N CN no N 2 . 30382 MMO 3 . SING N H2 no N 3 . 30382 MMO 4 . SING CA C no N 4 . 30382 MMO 5 . SING CA CB no N 5 . 30382 MMO 6 . SING CA HA no N 6 . 30382 MMO 7 . DOUB C O no N 7 . 30382 MMO 8 . SING CB CG no N 8 . 30382 MMO 9 . SING CB HCB1 no N 9 . 30382 MMO 10 . SING CB HCB2 no N 10 . 30382 MMO 11 . SING CG CD no N 11 . 30382 MMO 12 . SING CG HCG1 no N 12 . 30382 MMO 13 . SING CG HCG2 no N 13 . 30382 MMO 14 . SING CD NE no N 14 . 30382 MMO 15 . SING CD HCD1 no N 15 . 30382 MMO 16 . SING CD HCD2 no N 16 . 30382 MMO 17 . SING NE CZ no N 17 . 30382 MMO 18 . SING CZ NH2 no N 18 . 30382 MMO 19 . DOUB CZ NH1 no N 19 . 30382 MMO 20 . SING NH2 HH21 no N 20 . 30382 MMO 21 . SING NH2 HH22 no N 21 . 30382 MMO 22 . SING NH1 HH11 no N 22 . 30382 MMO 23 . SING CN HC1 no N 23 . 30382 MMO 24 . SING CN HC2 no N 24 . 30382 MMO 25 . SING CN HC3 no N 25 . 30382 MMO 26 . SING C OXT no N 26 . 30382 MMO 27 . SING OXT HXT no N 27 . 30382 MMO 28 . SING NE HE no N 28 . 30382 MMO stop_ save_ save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 30382 _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 30382 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 30382 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 30382 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.370 30382 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 12.01 30382 DPN c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30382 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30382 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 30382 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 30382 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 . 30382 DPN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 30382 DPN C C C C . C . . N 0 . . . 1 no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 30382 DPN O O O O . O . . N 0 . . . 1 no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 30382 DPN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 30382 DPN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 30382 DPN CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 30382 DPN CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 30382 DPN CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 30382 DPN CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 30382 DPN CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 30382 DPN CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 30382 DPN H H H H . H . . N 0 . . . 1 no no . . . . 35.196 . 4.284 . 11.887 . -1.317 2.086 0.082 13 . 30382 DPN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.149 . 5.801 . 12.489 . -1.589 1.658 1.666 14 . 30382 DPN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 34.135 . 4.973 . 9.854 . -1.019 -0.614 1.229 15 . 30382 DPN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 30382 DPN HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 36.530 . 4.896 . 9.877 . -0.644 -1.260 -1.170 17 . 30382 DPN HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 36.018 . 6.390 . 9.022 . -0.627 0.468 -1.597 18 . 30382 DPN HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 30382 DPN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 30382 DPN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 30382 DPN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 30382 DPN HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 30382 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 . 30382 DPN 2 . SING N H no N 2 . 30382 DPN 3 . SING N H2 no N 3 . 30382 DPN 4 . SING CA C no N 4 . 30382 DPN 5 . SING CA CB no N 5 . 30382 DPN 6 . SING CA HA no N 6 . 30382 DPN 7 . DOUB C O no N 7 . 30382 DPN 8 . SING C OXT no N 8 . 30382 DPN 9 . SING OXT HXT no N 9 . 30382 DPN 10 . SING CB CG no N 10 . 30382 DPN 11 . SING CB HB2 no N 11 . 30382 DPN 12 . SING CB HB3 no N 12 . 30382 DPN 13 . DOUB CG CD1 yes N 13 . 30382 DPN 14 . SING CG CD2 yes N 14 . 30382 DPN 15 . SING CD1 CE1 yes N 15 . 30382 DPN 16 . SING CD1 HD1 no N 16 . 30382 DPN 17 . DOUB CD2 CE2 yes N 17 . 30382 DPN 18 . SING CD2 HD2 no N 18 . 30382 DPN 19 . DOUB CE1 CZ yes N 19 . 30382 DPN 20 . SING CE1 HE1 no N 20 . 30382 DPN 21 . SING CE2 CZ yes N 21 . 30382 DPN 22 . SING CE2 HE2 no N 22 . 30382 DPN 23 . SING CZ HZ no N 23 . 30382 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30382 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM SFTI-HFRW-2, 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 SFTI-HFRW-2 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 30382 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 30382 _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 30382 1 pressure 1 . Pa 30382 1 temperature 298 . K 30382 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30382 _Software.ID 1 _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' . . 30382 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30382 1 'structure calculation' 30382 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30382 _Software.ID 2 _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 . . 30382 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30382 2 'peak picking' 30382 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30382 _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' . . 30382 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30382 3 processing 30382 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 30382 _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 30382 _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 . . . 30382 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 30382 _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 . . . . . . . . . . . . . . . . 30382 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30382 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30382 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30382 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 30382 _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 external direct 1.0 . . . . . 30382 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 30382 _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' . . . 30382 1 2 '2D 1H-1H NOESY' . . . 30382 1 3 '2D 1H-13C HSQC' . . . 30382 1 4 '2D 1H-15N HSQC' . . . 30382 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 8.364 0.008 . . . . . . A 1 CYS H1 . 30382 1 2 . 1 1 1 1 CYS HA H 1 5.684 0.007 . . . . . . A 1 CYS HA . 30382 1 3 . 1 1 1 1 CYS HB2 H 1 2.921 0.004 . . . . . . A 1 CYS HB2 . 30382 1 4 . 1 1 1 1 CYS HB3 H 1 2.798 0.004 . . . . . . A 1 CYS HB3 . 30382 1 5 . 1 1 1 1 CYS CA C 13 55.558 0.000 . . . . . . A 1 CYS CA . 30382 1 6 . 1 1 1 1 CYS CB C 13 48.903 0.000 . . . . . . A 1 CYS CB . 30382 1 7 . 1 1 1 1 CYS N N 15 119.871 0.000 . . . . . . A 1 CYS N . 30382 1 8 . 1 1 2 2 THR H H 1 8.947 0.003 . . . . . . A 2 THR H . 30382 1 9 . 1 1 2 2 THR HA H 1 4.298 0.009 . . . . . . A 2 THR HA . 30382 1 10 . 1 1 2 2 THR HB H 1 4.410 0.006 . . . . . . A 2 THR HB . 30382 1 11 . 1 1 2 2 THR HG21 H 1 1.296 0.003 . . . . . . A 2 THR HG21 . 30382 1 12 . 1 1 2 2 THR HG22 H 1 1.296 0.003 . . . . . . A 2 THR HG22 . 30382 1 13 . 1 1 2 2 THR HG23 H 1 1.296 0.003 . . . . . . A 2 THR HG23 . 30382 1 14 . 1 1 2 2 THR CA C 13 65.288 0.000 . . . . . . A 2 THR CA . 30382 1 15 . 1 1 2 2 THR CB C 13 69.728 0.000 . . . . . . A 2 THR CB . 30382 1 16 . 1 1 2 2 THR CG2 C 13 22.495 0.000 . . . . . . A 2 THR CG2 . 30382 1 17 . 1 1 2 2 THR N N 15 114.240 0.000 . . . . . . A 2 THR N . 30382 1 18 . 1 1 3 3 HIS H H 1 8.328 0.003 . . . . . . A 3 HIS H . 30382 1 19 . 1 1 3 3 HIS HA H 1 4.722 0.004 . . . . . . A 3 HIS HA . 30382 1 20 . 1 1 3 3 HIS HB2 H 1 2.993 0.006 . . . . . . A 3 HIS HB2 . 30382 1 21 . 1 1 3 3 HIS HB3 H 1 2.845 0.007 . . . . . . A 3 HIS HB3 . 30382 1 22 . 1 1 3 3 HIS HD2 H 1 7.016 0.001 . . . . . . A 3 HIS HD2 . 30382 1 23 . 1 1 3 3 HIS HE1 H 1 8.505 0.000 . . . . . . A 3 HIS HE1 . 30382 1 24 . 1 1 3 3 HIS CB C 13 30.932 0.012 . . . . . . A 3 HIS CB . 30382 1 25 . 1 1 3 3 HIS N N 15 115.139 0.000 . . . . . . A 3 HIS N . 30382 1 26 . 1 1 4 4 DPN H H 1 8.637 0.005 . . . . . . A 4 DPN H . 30382 1 27 . 1 1 4 4 DPN N N 15 124.502 0.000 . . . . . . A 4 DPN N . 30382 1 28 . 1 1 4 4 DPN CA C 13 53.780 0.000 . . . . . . A 4 DPN CA . 30382 1 29 . 1 1 4 4 DPN CB C 13 40.693 0.000 . . . . . . A 4 DPN CB . 30382 1 30 . 1 1 4 4 DPN HA H 1 5.169 0.004 . . . . . . A 4 DPN HA . 30382 1 31 . 1 1 4 4 DPN HB2 H 1 2.857 0.011 . . . . . . A 4 DPN HB2 . 30382 1 32 . 1 1 4 4 DPN HD2 H 1 7.147 0.002 . . . . . . A 4 DPN HD2 . 30382 1 33 . 1 1 4 4 DPN HE2 H 1 7.235 0.000 . . . . . . A 4 DPN HE2 . 30382 1 34 . 1 1 5 5 MMO N N 15 2.743 0.000 . . . . . . A 5 MMO N . 30382 1 35 . 1 1 5 5 MMO CA C 13 60.747 0.000 . . . . . . A 5 MMO CA . 30382 1 36 . 1 1 5 5 MMO CB C 13 28.001 0.012 . . . . . . A 5 MMO CB . 30382 1 37 . 1 1 5 5 MMO CG C 13 27.596 0.000 . . . . . . A 5 MMO CG . 30382 1 38 . 1 1 5 5 MMO HA H 1 4.134 0.005 . . . . . . A 5 MMO HA . 30382 1 39 . 1 1 5 5 MMO HCB1 H 1 1.036 0.007 . . . . . . A 5 MMO HCB1 . 30382 1 40 . 1 1 5 5 MMO HCD1 H 1 2.696 0.005 . . . . . . A 5 MMO HCD1 . 30382 1 41 . 1 1 5 5 MMO HCB2 H 1 0.869 0.005 . . . . . . A 5 MMO HCB2 . 30382 1 42 . 1 1 5 5 MMO HCG1 H 1 0.666 0.003 . . . . . . A 5 MMO HCG1 . 30382 1 43 . 1 1 5 5 MMO HE H 1 6.802 0.003 . . . . . . A 5 MMO HE . 30382 1 44 . 1 1 5 5 MMO NE N 15 119.704 0.000 . . . . . . A 5 MMO NE . 30382 1 45 . 1 1 6 6 TRP H H 1 8.056 0.006 . . . . . . A 6 TRP H . 30382 1 46 . 1 1 6 6 TRP HA H 1 4.535 0.004 . . . . . . A 6 TRP HA . 30382 1 47 . 1 1 6 6 TRP HB2 H 1 3.160 0.006 . . . . . . A 6 TRP HB2 . 30382 1 48 . 1 1 6 6 TRP HB3 H 1 3.041 0.005 . . . . . . A 6 TRP HB3 . 30382 1 49 . 1 1 6 6 TRP HD1 H 1 7.087 0.004 . . . . . . A 6 TRP HD1 . 30382 1 50 . 1 1 6 6 TRP HE1 H 1 9.964 0.000 . . . . . . A 6 TRP HE1 . 30382 1 51 . 1 1 6 6 TRP HE3 H 1 7.531 0.004 . . . . . . A 6 TRP HE3 . 30382 1 52 . 1 1 6 6 TRP HZ2 H 1 7.387 0.000 . . . . . . A 6 TRP HZ2 . 30382 1 53 . 1 1 6 6 TRP HZ3 H 1 7.055 0.000 . . . . . . A 6 TRP HZ3 . 30382 1 54 . 1 1 6 6 TRP CA C 13 55.678 0.000 . . . . . . A 6 TRP CA . 30382 1 55 . 1 1 6 6 TRP CB C 13 27.352 0.012 . . . . . . A 6 TRP CB . 30382 1 56 . 1 1 6 6 TRP N N 15 119.204 0.000 . . . . . . A 6 TRP N . 30382 1 57 . 1 1 6 6 TRP NE1 N 15 128.467 0.000 . . . . . . A 6 TRP NE1 . 30382 1 58 . 1 1 7 7 PRO HA H 1 3.987 0.004 . . . . . . A 7 PRO HA . 30382 1 59 . 1 1 7 7 PRO HB2 H 1 1.918 0.003 . . . . . . A 7 PRO HB2 . 30382 1 60 . 1 1 7 7 PRO HB3 H 1 1.678 0.005 . . . . . . A 7 PRO HB3 . 30382 1 61 . 1 1 7 7 PRO HG2 H 1 1.888 0.002 . . . . . . A 7 PRO HG2 . 30382 1 62 . 1 1 7 7 PRO HG3 H 1 1.783 0.002 . . . . . . A 7 PRO HG3 . 30382 1 63 . 1 1 7 7 PRO HD2 H 1 3.512 0.002 . . . . . . A 7 PRO HD2 . 30382 1 64 . 1 1 7 7 PRO HD3 H 1 3.389 0.003 . . . . . . A 7 PRO HD3 . 30382 1 65 . 1 1 7 7 PRO CA C 13 63.246 0.000 . . . . . . A 7 PRO CA . 30382 1 66 . 1 1 7 7 PRO CB C 13 32.518 0.036 . . . . . . A 7 PRO CB . 30382 1 67 . 1 1 7 7 PRO CG C 13 27.388 0.024 . . . . . . A 7 PRO CG . 30382 1 68 . 1 1 7 7 PRO CD C 13 50.284 0.012 . . . . . . A 7 PRO CD . 30382 1 69 . 1 1 8 8 ILE H H 1 7.998 0.002 . . . . . . A 8 ILE H . 30382 1 70 . 1 1 8 8 ILE HA H 1 4.177 0.004 . . . . . . A 8 ILE HA . 30382 1 71 . 1 1 8 8 ILE HB H 1 1.556 0.004 . . . . . . A 8 ILE HB . 30382 1 72 . 1 1 8 8 ILE HG12 H 1 1.283 0.008 . . . . . . A 8 ILE HG12 . 30382 1 73 . 1 1 8 8 ILE HG13 H 1 0.895 0.003 . . . . . . A 8 ILE HG13 . 30382 1 74 . 1 1 8 8 ILE HG21 H 1 0.691 0.010 . . . . . . A 8 ILE HG21 . 30382 1 75 . 1 1 8 8 ILE HG22 H 1 0.691 0.010 . . . . . . A 8 ILE HG22 . 30382 1 76 . 1 1 8 8 ILE HG23 H 1 0.691 0.010 . . . . . . A 8 ILE HG23 . 30382 1 77 . 1 1 8 8 ILE HD11 H 1 0.506 0.008 . . . . . . A 8 ILE HD11 . 30382 1 78 . 1 1 8 8 ILE HD12 H 1 0.506 0.008 . . . . . . A 8 ILE HD12 . 30382 1 79 . 1 1 8 8 ILE HD13 H 1 0.506 0.008 . . . . . . A 8 ILE HD13 . 30382 1 80 . 1 1 8 8 ILE CA C 13 59.882 0.000 . . . . . . A 8 ILE CA . 30382 1 81 . 1 1 8 8 ILE CB C 13 41.011 0.000 . . . . . . A 8 ILE CB . 30382 1 82 . 1 1 8 8 ILE CG1 C 13 26.896 0.012 . . . . . . A 8 ILE CG1 . 30382 1 83 . 1 1 8 8 ILE CD1 C 13 17.401 0.000 . . . . . . A 8 ILE CD1 . 30382 1 84 . 1 1 8 8 ILE N N 15 121.470 0.000 . . . . . . A 8 ILE N . 30382 1 85 . 1 1 9 9 CYS H H 1 8.252 0.003 . . . . . . A 9 CYS H . 30382 1 86 . 1 1 9 9 CYS HA H 1 5.231 0.010 . . . . . . A 9 CYS HA . 30382 1 87 . 1 1 9 9 CYS HB2 H 1 2.801 0.005 . . . . . . A 9 CYS HB2 . 30382 1 88 . 1 1 9 9 CYS HB3 H 1 2.731 0.003 . . . . . . A 9 CYS HB3 . 30382 1 89 . 1 1 9 9 CYS CA C 13 55.389 0.000 . . . . . . A 9 CYS CA . 30382 1 90 . 1 1 9 9 CYS CB C 13 46.320 0.012 . . . . . . A 9 CYS CB . 30382 1 91 . 1 1 9 9 CYS N N 15 121.137 0.000 . . . . . . A 9 CYS N . 30382 1 92 . 1 1 10 10 PHE H H 1 8.819 0.013 . . . . . . A 10 PHE H . 30382 1 93 . 1 1 10 10 PHE HA H 1 4.767 0.012 . . . . . . A 10 PHE HA . 30382 1 94 . 1 1 10 10 PHE HB2 H 1 3.297 0.002 . . . . . . A 10 PHE HB2 . 30382 1 95 . 1 1 10 10 PHE HB3 H 1 2.966 0.016 . . . . . . A 10 PHE HB3 . 30382 1 96 . 1 1 10 10 PHE HD1 H 1 7.201 0.005 . . . . . . A 10 PHE HD1 . 30382 1 97 . 1 1 10 10 PHE HD2 H 1 7.201 0.005 . . . . . . A 10 PHE HD2 . 30382 1 98 . 1 1 10 10 PHE CA C 13 56.783 0.000 . . . . . . A 10 PHE CA . 30382 1 99 . 1 1 10 10 PHE CB C 13 38.843 0.000 . . . . . . A 10 PHE CB . 30382 1 100 . 1 1 10 10 PHE N N 15 122.736 0.000 . . . . . . A 10 PHE N . 30382 1 101 . 1 1 11 11 PRO HA H 1 4.321 0.010 . . . . . . A 11 PRO HA . 30382 1 102 . 1 1 11 11 PRO HB2 H 1 2.373 0.005 . . . . . . A 11 PRO HB2 . 30382 1 103 . 1 1 11 11 PRO HB3 H 1 1.916 0.007 . . . . . . A 11 PRO HB3 . 30382 1 104 . 1 1 11 11 PRO HG2 H 1 2.117 0.007 . . . . . . A 11 PRO HG2 . 30382 1 105 . 1 1 11 11 PRO HG3 H 1 2.011 0.006 . . . . . . A 11 PRO HG3 . 30382 1 106 . 1 1 11 11 PRO HD2 H 1 3.966 0.006 . . . . . . A 11 PRO HD2 . 30382 1 107 . 1 1 11 11 PRO HD3 H 1 3.966 0.006 . . . . . . A 11 PRO HD3 . 30382 1 108 . 1 1 11 11 PRO CA C 13 61.372 0.000 . . . . . . A 11 PRO CA . 30382 1 109 . 1 1 11 11 PRO CB C 13 31.701 0.012 . . . . . . A 11 PRO CB . 30382 1 110 . 1 1 11 11 PRO CG C 13 27.689 0.012 . . . . . . A 11 PRO CG . 30382 1 111 . 1 1 11 11 PRO CD C 13 51.089 0.000 . . . . . . A 11 PRO CD . 30382 1 112 . 1 1 12 12 ASP H H 1 7.790 0.004 . . . . . . A 12 ASP H . 30382 1 113 . 1 1 12 12 ASP HA H 1 4.469 0.004 . . . . . . A 12 ASP HA . 30382 1 114 . 1 1 12 12 ASP HB2 H 1 3.087 0.006 . . . . . . A 12 ASP HB2 . 30382 1 115 . 1 1 12 12 ASP HB3 H 1 2.731 0.001 . . . . . . A 12 ASP HB3 . 30382 1 116 . 1 1 12 12 ASP CA C 13 53.035 0.000 . . . . . . A 12 ASP CA . 30382 1 117 . 1 1 13 13 GLY H H 1 8.357 0.010 . . . . . . A 13 GLY H . 30382 1 118 . 1 1 13 13 GLY HA2 H 1 3.678 0.007 . . . . . . A 13 GLY HA2 . 30382 1 119 . 1 1 13 13 GLY HA3 H 1 4.258 0.013 . . . . . . A 13 GLY HA3 . 30382 1 120 . 1 1 13 13 GLY CA C 13 45.203 0.000 . . . . . . A 13 GLY CA . 30382 1 121 . 1 1 13 13 GLY N N 15 108.509 0.000 . . . . . . A 13 GLY N . 30382 1 122 . 1 1 14 14 ARG H H 1 7.675 0.003 . . . . . . A 14 ARG H . 30382 1 123 . 1 1 14 14 ARG HA H 1 4.349 0.007 . . . . . . A 14 ARG HA . 30382 1 124 . 1 1 14 14 ARG HB2 H 1 1.881 0.006 . . . . . . A 14 ARG HB2 . 30382 1 125 . 1 1 14 14 ARG HB3 H 1 1.801 0.006 . . . . . . A 14 ARG HB3 . 30382 1 126 . 1 1 14 14 ARG HG2 H 1 1.503 0.008 . . . . . . A 14 ARG HG2 . 30382 1 127 . 1 1 14 14 ARG HG3 H 1 1.503 0.008 . . . . . . A 14 ARG HG3 . 30382 1 128 . 1 1 14 14 ARG HD2 H 1 3.096 0.003 . . . . . . A 14 ARG HD2 . 30382 1 129 . 1 1 14 14 ARG HD3 H 1 3.096 0.003 . . . . . . A 14 ARG HD3 . 30382 1 130 . 1 1 14 14 ARG HE H 1 7.389 0.002 . . . . . . A 14 ARG HE . 30382 1 131 . 1 1 14 14 ARG CA C 13 56.134 0.000 . . . . . . A 14 ARG CA . 30382 1 132 . 1 1 14 14 ARG CB C 13 30.890 0.010 . . . . . . A 14 ARG CB . 30382 1 133 . 1 1 14 14 ARG CG C 13 27.653 0.000 . . . . . . A 14 ARG CG . 30382 1 134 . 1 1 14 14 ARG CD C 13 43.287 0.000 . . . . . . A 14 ARG CD . 30382 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 30382 _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 9.963 7.086 1 T 2.504e+06 0.00e+00 a 0 HE1.6 HD1.6 2 8.505 7.017 1 T -3.601e+04 0.00e+00 a 0 HE1.3 HD2.3 3 8.947 4.294 1 T 8.237e+05 0.00e+00 a 0 H.2 HA.2 4 8.951 4.410 1 T 5.220e+05 0.00e+00 a 0 H.2 HB.2 5 8.947 1.297 1 T 1.860e+06 0.00e+00 a 0 H.2 QG2.2 6 7.671 4.348 1 T 1.339e+06 0.00e+00 a 0 H.14 HA.14 8 7.676 1.886 1 T 2.492e+06 0.00e+00 a 0 H.14 HB2.14 9 7.680 1.809 1 T 1.471e+06 0.00e+00 a 0 H.14 HB3.14 10 7.676 1.509 1 T 1.179e+06 0.00e+00 a 0 H.14 HG3.14 11 7.388 1.492 1 T 3.164e+05 0.00e+00 a 0 HE.14 HG2.14 12 7.388 1.801 1 T 1.246e+05 0.00e+00 a 0 HE.14 HB3.14 13 7.393 1.878 1 T 4.264e+05 0.00e+00 a 0 HE.14 HB2.14 14 7.388 3.096 1 T 1.257e+06 0.00e+00 a 0 HE.14 HD3.14 15 6.801 2.698 1 T 5.777e+05 0.00e+00 a 0 HE.5 HD2.5 16 6.801 4.130 1 T 2.272e+04 0.00e+00 a 0 HE.5 HA.5 17 6.805 1.038 1 T 1.518e+05 0.00e+00 a 0 HE.5 HB2.5 18 6.805 0.862 1 T 2.071e+05 0.00e+00 a 0 HE.5 HB3.5 19 6.796 0.665 1 T 2.489e+05 0.00e+00 a 0 HE.5 HG3.5 20 7.997 1.557 1 T 1.126e+06 0.00e+00 a 0 H.8 HB.8 21 7.997 0.511 1 T 4.455e+05 0.00e+00 a 0 H.8 QD1.8 22 7.997 4.178 1 T 1.976e+05 0.00e+00 a 0 H.8 HA.8 23 8.358 4.262 1 T 1.991e+06 0.00e+00 a 0 H.13 HA2.13 24 8.353 3.683 1 T 4.165e+06 0.00e+00 a 0 H.13 HA3.13 26 1.783 3.511 1 T 2.078e+06 0.00e+00 a 0 HG3.7 HD2.7 27 1.676 3.511 1 T 4.138e+05 0.00e+00 a 0 HB3.7 HD2.7 29 1.783 3.391 1 T 7.430e+05 0.00e+00 a 0 HG3.7 HD3.7 30 1.680 3.391 1 T 7.067e+05 0.00e+00 a 0 HB3.7 HD3.7 32 1.783 3.983 1 T 6.899e+05 0.00e+00 a 0 HG3.7 HA.7 33 1.685 3.979 1 T 9.302e+05 0.00e+00 a 0 HB3.7 HA.7 34 3.507 3.992 1 T 2.392e+05 0.00e+00 a 0 HD2.7 HA.7 35 3.392 3.987 1 T 2.597e+05 0.00e+00 a 0 HD3.7 HA.7 36 2.375 3.970 1 T 4.637e+05 0.00e+00 a 0 HB2.11 HD3.11 37 2.109 3.962 1 T 2.489e+06 0.00e+00 a 0 HG2.11 HD3.11 38 2.019 3.970 1 T 1.371e+06 0.00e+00 a 0 HG3.11 HD3.11 39 1.925 3.962 1 T 2.182e+06 0.00e+00 a 0 HB3.11 HD3.11 40 2.380 4.326 1 T 1.871e+06 0.00e+00 a 0 HB2.11 HA.11 41 2.118 4.322 1 T 3.790e+05 0.00e+00 a 0 HG2.11 HA.11 42 2.006 4.322 1 T 5.012e+05 0.00e+00 a 0 HG3.11 HA.11 43 1.912 4.326 1 T 1.068e+06 0.00e+00 a 0 HB3.11 HA.11 44 3.971 4.322 1 T 6.602e+05 0.00e+00 a 0 HD3.11 HA.11 45 8.058 0.668 1 T 4.502e+05 0.00e+00 a 0 H.6 HG2.5 46 8.054 0.868 1 T 1.154e+06 0.00e+00 a 0 H.6 HB3.5 47 8.063 1.026 1 T 3.241e+05 0.00e+00 a 0 H.6 HB2.5 48 8.054 4.137 1 T 3.496e+06 0.00e+00 a 0 H.6 HA.5 49 8.063 4.541 1 T 3.702e+06 0.00e+00 a 0 H.6 HA.6 52 8.328 4.722 1 T -4.174e+05 0.00e+00 a 0 H.3 HA.3 53 1.302 4.414 1 T 4.552e+06 0.00e+00 a 0 QG2.2 HB.2 54 1.292 4.298 1 T 2.494e+06 0.00e+00 a 0 QG2.2 HA.2 55 4.288 4.419 1 T 2.040e+06 0.00e+00 a 0 HA.2 HB.2 56 3.150 4.535 1 T 8.827e+05 0.00e+00 a 0 HB2.6 HA.6 57 3.039 4.535 1 T 2.180e+06 0.00e+00 a 0 HB3.6 HA.6 58 8.634 2.854 1 T 4.247e+06 0.00e+00 a 0 H.4 HB2.4 59 8.644 5.167 1 T 1.023e+06 0.00e+00 a 0 H.4 HA.4 60 2.859 5.167 1 T 1.607e+06 0.00e+00 a 0 HB2.4 HA.4 61 1.029 4.136 1 T 4.424e+05 0.00e+00 a 0 HB2.5 HA.5 62 0.867 4.136 1 T 1.082e+06 0.00e+00 a 0 HB3.5 HA.5 63 0.672 4.127 1 T 1.390e+06 0.00e+00 a 0 HG2.5 HA.5 64 1.038 2.701 1 T 1.077e+06 0.00e+00 a 0 HB2.5 HD2.5 65 0.867 2.701 1 T 9.259e+05 0.00e+00 a 0 HB3.5 HD2.5 66 0.667 2.701 1 T 1.174e+06 0.00e+00 a 0 HG3.5 HD2.5 67 8.065 3.165 1 T 7.871e+05 0.00e+00 a 0 H.6 HB2.6 68 8.055 3.044 1 T 3.963e+05 0.00e+00 a 0 H.6 HB3.6 70 7.995 1.911 1 T 4.700e+05 0.00e+00 a 0 H.8 HB2.7 71 7.999 1.675 1 T 5.198e+05 0.00e+00 a 0 H.8 HB3.7 72 8.058 3.386 1 T 8.604e+05 0.00e+00 a 0 H.6 HD3.7 73 8.054 3.513 1 T 1.900e+06 0.00e+00 a 0 H.6 HD2.7 74 7.999 3.990 1 T 7.233e+06 0.00e+00 a 0 H.8 HA.7 78 7.999 1.286 1 T 7.837e+05 0.00e+00 a 0 H.8 HG12.8 79 7.999 0.896 1 T 5.441e+05 0.00e+00 a 0 H.8 HG13.8 80 1.557 4.176 1 T 1.147e+06 0.00e+00 a 0 HB.8 HA.8 81 1.293 4.172 1 T 3.120e+05 0.00e+00 a 0 HG12.8 HA.8 82 0.891 4.176 1 T 6.954e+05 0.00e+00 a 0 HG13.8 HA.8 83 0.678 4.172 1 T 8.902e+05 0.00e+00 a 0 QG2.8 HA.8 84 0.492 4.172 1 T 7.774e+05 0.00e+00 a 0 QD1.8 HA.8 85 1.285 1.553 1 T 2.618e+06 0.00e+00 a 0 HG12.8 HB.8 86 0.891 1.561 1 T 1.531e+06 0.00e+00 a 0 HG13.8 HB.8 87 0.709 1.549 1 T 1.349e+06 0.00e+00 a 0 QG2.8 HB.8 88 0.524 1.557 1 T 1.652e+06 0.00e+00 a 0 QD1.8 HB.8 89 0.899 1.273 1 T 3.974e+06 0.00e+00 a 0 HG13.8 HG12.8 90 0.690 1.289 1 T 6.835e+06 0.00e+00 a 0 QG2.8 HG12.8 91 0.500 1.289 1 T 1.542e+06 0.00e+00 a 0 QD1.8 HG12.8 93 8.257 0.504 1 T 6.232e+05 0.00e+00 a 0 H.9 QD1.8 94 8.257 1.269 1 T 3.461e+05 0.00e+00 a 0 H.9 HG12.8 95 8.253 1.557 1 T 7.750e+05 0.00e+00 a 0 H.9 HB.8 96 8.249 4.177 1 T 7.067e+06 0.00e+00 a 0 H.9 HA.8 97 8.249 5.234 1 T 7.559e+05 0.00e+00 a 0 H.9 HA.9 99 8.253 2.796 1 T 1.134e+06 0.00e+00 a 0 H.9 HB2.9 100 8.249 2.729 1 T 2.032e+06 0.00e+00 a 0 H.9 HB3.9 101 2.800 5.234 1 T 1.757e+06 0.00e+00 a 0 HB2.9 HA.9 102 2.733 5.234 1 T 1.775e+06 0.00e+00 a 0 HB3.9 HA.9 103 8.828 2.810 1 T 1.406e+06 0.00e+00 a 0 H.10 HB2.9 104 8.824 2.735 1 T 4.968e+05 0.00e+00 a 0 H.10 HB3.9 105 8.824 2.976 1 T 3.704e+06 0.00e+00 a 0 H.10 HB3.10 106 8.824 3.299 1 T 7.527e+05 0.00e+00 a 0 H.10 HB2.10 107 8.820 5.232 1 T 7.585e+06 0.00e+00 a 0 H.10 HA.9 108 8.824 4.751 1 T 8.425e+05 0.00e+00 a 0 H.10 HA.10 109 8.639 2.995 1 T 1.199e+06 0.00e+00 a 0 H.4 HB2.3 110 8.631 2.834 1 T 2.576e+06 0.00e+00 a 0 H.4 HB3.3 111 3.295 4.759 1 T 1.958e+06 0.00e+00 a 0 HB2.10 HA.10 112 2.972 4.755 1 T 9.022e+05 0.00e+00 a 0 HB3.10 HA.10 113 3.511 4.534 1 T 1.380e+06 0.00e+00 a 0 HD2.7 HA.6 114 3.385 4.534 1 T 2.657e+06 0.00e+00 a 0 HD3.7 HA.6 115 3.973 4.763 1 T 8.518e+06 0.00e+00 a 0 HD2.11 HA.10 116 7.787 4.327 1 T 8.173e+05 0.00e+00 a 0 H.12 HA.11 117 7.791 3.957 1 T 8.066e+05 0.00e+00 a 0 H.12 HD3.11 118 7.791 1.921 1 T 8.104e+05 0.00e+00 a 0 H.12 HB3.11 119 7.795 3.093 1 T 5.636e+05 0.00e+00 a 0 H.12 HB2.12 120 7.787 2.730 1 T 2.015e+06 0.00e+00 a 0 H.12 HB3.12 121 7.791 4.469 1 T 1.595e+06 0.00e+00 a 0 H.12 HA.12 122 7.791 3.298 1 T 1.431e+06 0.00e+00 a 0 H.12 HB2.10 123 7.795 2.963 1 T 1.019e+06 0.00e+00 a 0 H.12 HB3.10 124 8.821 7.207 1 T 4.149e+05 0.00e+00 a 0 H.10 QD.10 125 7.200 3.293 1 T 1.514e+06 0.00e+00 a 0 QD.10 HB2.10 126 7.196 2.982 1 T 2.314e+06 0.00e+00 a 0 QD.10 HB3.10 127 7.196 4.765 1 T 7.351e+05 0.00e+00 a 0 QD.10 HA.10 128 7.089 3.167 1 T 1.472e+06 0.00e+00 a 0 HD1.6 HB2.6 129 7.081 3.045 1 T 1.302e+06 0.00e+00 a 0 HD1.6 HB3.6 130 7.531 3.159 1 T 1.480e+06 0.00e+00 a 0 HE3.6 HB2.6 131 7.531 3.041 1 T 5.916e+05 0.00e+00 a 0 HE3.6 HB3.6 132 2.732 4.469 1 T 1.633e+06 0.00e+00 a 0 HB3.12 HA.12 133 3.087 4.477 1 T 1.126e+06 0.00e+00 a 0 HB2.12 HA.12 134 8.350 4.469 1 T 1.314e+06 0.00e+00 a 0 H.13 HA.12 135 8.354 3.096 1 T 3.271e+05 0.00e+00 a 0 H.13 HB2.12 136 8.350 2.729 1 T 3.350e+05 0.00e+00 a 0 H.13 HB3.12 137 3.671 4.268 1 T 6.950e+06 0.00e+00 a 0 HA3.13 HA2.13 138 7.673 3.672 1 T 6.051e+05 0.00e+00 a 0 H.14 HA3.13 139 7.677 4.260 1 T 8.943e+05 0.00e+00 a 0 H.14 HA2.13 140 1.879 4.354 1 T 1.089e+06 0.00e+00 a 0 HB2.14 HA.14 141 1.508 4.358 1 T 1.014e+06 0.00e+00 a 0 HG2.14 HA.14 142 1.891 3.096 1 T 6.216e+05 0.00e+00 a 0 HB2.14 HD3.14 143 1.788 3.096 1 T 7.731e+05 0.00e+00 a 0 HB3.14 HD2.14 144 1.504 3.096 1 T 4.354e+06 0.00e+00 a 0 HG2.14 HD3.14 145 1.800 4.343 1 T 1.425e+06 0.00e+00 a 0 HB3.14 HA.14 146 8.643 4.729 1 T 1.095e+06 0.00e+00 a 0 H.4 HA.3 147 7.200 3.976 1 T 1.187e+06 0.00e+00 a 0 QD.10 HD3.11 148 8.355 5.693 1 T 1.515e+06 0.00e+00 a 0 H.1 HA.1 149 8.362 2.916 1 T 2.415e+06 0.00e+00 a 0 H.1 HB2.1 150 8.366 2.798 1 T 6.418e+05 0.00e+00 a 0 H.1 HB3.1 151 2.927 5.685 1 T 1.694e+06 0.00e+00 a 0 HB2.1 HA.1 152 2.800 5.689 1 T 1.887e+06 0.00e+00 a 0 HB3.1 HA.1 153 8.939 2.920 1 T 3.685e+05 0.00e+00 a 0 H.2 HB2.1 154 8.947 2.798 1 T 1.523e+06 0.00e+00 a 0 H.2 HB3.1 155 8.947 5.685 1 T 6.431e+06 0.00e+00 a 0 H.2 HA.1 156 8.825 5.685 1 T 1.024e+06 0.00e+00 a 0 H.10 HA.1 157 8.367 4.348 1 T 7.829e+06 0.00e+00 a 0 H.1 HA.14 159 7.144 5.179 1 T 1.199e+06 0.00e+00 a 0 QD.4 HA.4 160 7.148 2.864 1 T 4.756e+06 0.00e+00 a 0 QD.4 HB2.4 161 7.235 2.856 1 T 8.285e+05 0.00e+00 a 0 QE.4 HB2.4 162 7.231 7.147 1 T 2.535e+07 0.00e+00 a 0 - QD.4 163 9.965 7.387 1 T 5.017e+05 0.00e+00 a 0 HE1.6 HZ2.6 164 7.539 7.055 1 T 6.512e+06 0.00e+00 a 0 HE3.6 HZ3.6 165 8.943 8.006 1 T 1.621e+06 0.00e+00 a 0 H.2 H.8 166 8.351 7.795 1 T 1.510e+06 0.00e+00 a 0 H.13 H.12 167 8.347 7.669 1 T 1.751e+06 0.00e+00 a 0 H.1 H.14 168 5.681 5.234 1 T 4.363e+06 0.00e+00 a 0 HA.1 HA.9 169 5.227 5.683 1 T 5.402e+06 0.00e+00 a 0 HA.9 HA.1 170 5.669 2.924 1 T 1.805e+06 0.00e+00 a 0 HA.1 HB2.1 171 5.673 2.806 1 T 1.930e+06 0.00e+00 a 0 HA.1 HB3.1 172 2.977 3.299 1 T 1.833e+07 0.00e+00 a 0 HB3.10 HB2.10 173 2.732 3.078 1 T -2.964e+06 0.00e+00 a 0 HB3.12 HB2.12 174 2.128 2.372 1 T 2.667e+06 0.00e+00 a 0 HG2.11 HB2.11 175 2.010 2.372 1 T 2.438e+06 0.00e+00 a 0 HG3.11 HB2.11 176 1.912 2.368 1 T 7.674e+06 0.00e+00 a 0 HB3.11 HB2.11 177 5.173 4.285 1 T 6.219e+05 0.00e+00 a 0 HA.4 - 178 4.273 5.173 1 T 7.401e+05 0.00e+00 a 0 - HA.4 179 5.173 2.885 1 T 1.455e+06 0.00e+00 a 0 HA.4 HB2.4 180 8.363 1.512 1 T 4.465e+05 0.00e+00 a 0 H.1 HG3.14 181 8.367 1.793 1 T 7.549e+05 0.00e+00 a 0 H.1 HB3.14 182 8.371 1.870 1 T 4.169e+05 0.00e+00 a 0 H.1 HB2.14 184 7.531 1.054 1 T 2.502e+05 0.00e+00 a 0 HE3.6 HB2.5 185 7.523 0.873 1 T 2.096e+05 0.00e+00 a 0 HE3.6 HB3.5 186 8.250 0.897 1 T 2.036e+05 0.00e+00 a 0 H.9 HG13.8 188 7.201 1.886 1 T 6.487e+05 0.00e+00 a 0 QD.10 HB2.14 189 7.209 1.805 1 T 4.141e+05 0.00e+00 a 0 QD.10 HB3.14 190 4.174 1.560 1 T 1.433e+06 0.00e+00 a 0 HA.8 HB.8 191 4.178 1.286 1 T 4.943e+05 0.00e+00 a 0 HA.8 HG12.8 192 4.182 0.896 1 T 3.906e+05 0.00e+00 a 0 HA.8 HG13.8 193 4.182 0.687 1 T 3.124e+05 0.00e+00 a 0 HA.8 QG2.8 194 4.182 0.506 1 T 8.090e+05 0.00e+00 a 0 HA.8 QD1.8 196 8.828 3.989 1 T 3.253e+05 0.00e+00 a 0 - - 197 8.327 4.295 1 T 5.948e+06 0.00e+00 a 0 H.3 HA.2 198 8.330 4.413 1 T 3.976e+06 0.00e+00 a 0 H.3 HB.2 199 7.530 4.537 1 T 9.279e+05 0.00e+00 a 0 HE3.6 HA.6 200 7.085 4.537 1 T 8.215e+05 0.00e+00 a 0 HD1.6 HA.6 201 8.948 5.238 1 T 5.720e+05 0.00e+00 a 0 H.2 HA.9 202 7.676 2.979 1 T 7.076e+05 0.00e+00 a 0 - - 203 7.530 2.753 1 T 3.277e+05 0.00e+00 a 0 HE3.6 QN.5 204 8.332 1.295 1 T 5.761e+05 0.00e+00 a 0 H.3 QG2.2 205 8.950 0.502 1 T 1.968e+05 0.00e+00 a 0 H.2 QD1.8 206 8.950 1.557 1 T 1.466e+05 0.00e+00 a 0 H.2 HB.8 207 3.298 3.963 1 T 3.780e+06 0.00e+00 a 0 HB2.10 HD2.11 208 3.509 4.144 1 T 6.167e+05 0.00e+00 a 0 HD2.7 HA.5 209 3.386 4.144 1 T 2.379e+05 0.00e+00 a 0 HD3.7 HA.5 210 1.919 3.989 1 T 2.558e+06 0.00e+00 a 0 HB2.7 HA.7 211 1.885 3.989 1 T 1.323e+06 0.00e+00 a 0 HG2.7 HA.7 212 1.917 3.513 1 T 9.533e+05 0.00e+00 a 0 HB2.7 HD2.7 213 1.887 3.513 1 T 2.062e+06 0.00e+00 a 0 HG2.7 HD2.7 214 1.921 3.389 1 T 1.140e+06 0.00e+00 a 0 HB2.7 HD3.7 215 1.890 3.389 1 T 1.520e+06 0.00e+00 a 0 HG2.7 HD3.7 216 7.198 1.512 1 T 3.723e+05 0.00e+00 a 0 QD.10 HG3.14 219 3.393 3.516 1 T 2.373e+07 0.00e+00 a 0 HD3.7 HD2.7 220 7.149 2.758 1 T 1.331e+06 0.00e+00 a 0 QD.4 QN.5 221 8.060 2.754 1 T 1.029e+06 0.00e+00 a 0 H.6 QN.5 222 5.171 2.754 1 T 3.752e+06 0.00e+00 a 0 HA.4 QN.5 223 2.746 5.165 1 T 8.056e+06 0.00e+00 a 0 QN.5 HA.4 224 1.033 2.750 1 T 2.067e+06 0.00e+00 a 0 HB2.5 QN.5 225 0.875 2.742 1 T 1.491e+06 0.00e+00 a 0 HB3.5 QN.5 226 0.663 2.739 1 T 1.598e+06 0.00e+00 a 0 HG3.5 QN.5 227 2.851 4.718 1 T 2.138e+05 0.00e+00 a 0 HB3.3 HA.3 228 2.993 4.718 1 T 7.596e+05 0.00e+00 a 0 HB2.3 HA.3 229 8.329 2.996 1 T 6.758e+05 0.00e+00 a 0 H.3 HB2.3 230 8.329 2.851 1 T 1.600e+06 0.00e+00 a 0 H.3 HB3.3 231 2.848 2.996 1 T 3.366e+07 0.00e+00 a 0 HB3.3 HB2.3 ; 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 . . H 1 H . . 11.9705 ppm . . . 4.76 . . 30382 1 2 . . C 13 C . . 100.00 ppm . . . 4.76 . . 30382 1 2 . . N 15 HN . . 35.00 ppm . . . 4.76 . . 30382 1 stop_ save_