data_34319 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34319 _Entry.Title ; NMR structure of Urotensin Peptide Asp-c[Cys-Phe-(N-Me)Trp-Lys-Tyr-Cys]-Val in SDS solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-10 _Entry.Accession_date 2018-10-10 _Entry.Last_release_date 2019-01-09 _Entry.Original_release_date 2019-01-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34319 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 D. Brancaccio D. . . . 34319 2 A. Carotenuto A. . . . 34319 3 F. Merlino F. . . . 34319 4 E. Billard E. . . . 34319 5 A. Yousif A. M. . . 34319 6 S. 'Di Maro' S. . . . 34319 7 L. Abate L. . . . 34319 8 R. Bellavita R. . . . 34319 9 R. "D'Emmanuele di Villa Bianca" R. . . . 34319 10 P. Santicioli P. . . . 34319 11 L. Marinelli L. . . . 34319 12 E. Novellino E. . . . 34319 13 T. Hebert T. E. . . 34319 14 W. Lubell W. D. . . 34319 15 D. Chatenet D. . . . 34319 16 P. Grieco P. . . . 34319 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'G protein-coupled receptor' . 34319 N-Methylation . 34319 'NMR solutions' . 34319 'PEPTIDE BINDING PROTEIN' . 34319 SDS . 34319 'urotensin II receptor' . 34319 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34319 spectral_peak_list 1 34319 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 60 34319 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-07-31 2018-10-10 update BMRB 'update entry citation' 34319 1 . . 2019-01-11 2018-10-10 original author 'original release' 34319 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HVB . 34319 PDB 6HVC . 34319 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34319 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.8b01601 _Citation.PubMed_ID 30615452 _Citation.Full_citation . _Citation.Title ; Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 62 _Citation.Journal_issue 3 _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0151 _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 1455 _Citation.Page_last 1467 _Citation.Year 2019 _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 F. Merlino F. . . . 34319 1 2 E. Billard E. . . . 34319 1 3 A. Yousif A. M. . . 34319 1 4 S. 'Di Maro' S. . . . 34319 1 5 D. Brancaccio D. . . . 34319 1 6 L. Abate L. . . . 34319 1 7 A. Carotenuto A. . . . 34319 1 8 R. Bellavita R. . . . 34319 1 9 R. "d'Emmanuele di Villa Bianca" R. . . . 34319 1 10 P. Santicioli P. . . . 34319 1 11 L. Marinelli L. . . . 34319 1 12 E. Novellino E. . . . 34319 1 13 T. Hebert T. . . . 34319 1 14 W. Lubell W. D. . . 34319 1 15 D. Chatenet D. . . . 34319 1 16 P. Grieco P. . . . 34319 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34319 _Assembly.ID 1 _Assembly.Name Urotensin-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 . . . . . . 34319 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 7 7 SG . . . . . . . . . . . . 34319 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34319 _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 ; DCFXKYCV ; _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1078.284 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID UII na 34319 1 'Urotensin II' na 34319 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 4 ASP . 34319 1 2 5 CYS . 34319 1 3 6 PHE . 34319 1 4 7 E9M . 34319 1 5 8 LYS . 34319 1 6 9 TYR . 34319 1 7 10 CYS . 34319 1 8 11 VAL . 34319 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 . ASP 1 1 34319 1 . CYS 2 2 34319 1 . PHE 3 3 34319 1 . E9M 4 4 34319 1 . LYS 5 5 34319 1 . TYR 6 6 34319 1 . CYS 7 7 34319 1 . VAL 8 8 34319 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 34319 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34319 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 34319 _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' . . . . . . . . . . . . . . . . 34319 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 34319 _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 2018-12-18 _Chem_comp.Modified_date 2018-12-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _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' 1.7.6 34319 E9M CN[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34319 E9M CN[C@@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.385 34319 E9M CN[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.385 34319 E9M CZCIKBSVHDNIDH-NSHDSACASA-N InChIKey InChI 1.03 34319 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 34319 E9M N(C)C(Cc1cnc2c1cccc2)C(=O)O SMILES ACDLabs 12.01 34319 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 '(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34319 E9M N-methyl-L-tryptophan 'SYSTEMATIC NAME' ACDLabs 12.01 34319 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 . 34319 E9M CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -3.260 . -2.168 . 2.873 . -1.864 -0.147 -0.230 2 . 34319 E9M CG CG CG C2 . C . . N 0 . . . 1 yes no . . . . -3.958 . -0.716 . 4.823 . 0.370 -1.046 0.357 3 . 34319 E9M CD1 CD1 CD1 C3 . C . . N 0 . . . 1 yes no . . . . -4.434 . -1.417 . 5.895 . 0.830 -2.180 -0.196 4 . 34319 E9M CD2 CD2 CD2 C4 . C . . N 0 . . . 1 yes no . . . . -4.738 . 0.483 . 4.747 . 1.481 -0.091 0.363 5 . 34319 E9M CE2 CE2 CE2 C5 . C . . N 0 . . . 1 yes no . . . . -5.666 . 0.443 . 5.805 . 2.573 -0.762 -0.217 6 . 34319 E9M C C C C6 . C . . N 0 . . . 1 no no . . . . -2.036 . -2.941 . 2.392 . -3.294 -0.028 0.232 7 . 34319 E9M O O O O1 . O . . N 0 . . . 1 no no . . . . -1.277 . -3.483 . 3.197 . -3.677 0.992 0.754 8 . 34319 E9M CB CB CB C7 . C . . N 0 . . . 1 no no . . . . -2.844 . -1.121 . 3.905 . -1.025 -0.801 0.869 9 . 34319 E9M CE3 CE3 CE3 C8 . C . . N 0 . . . 1 yes no . . . . -4.739 . 1.587 . 3.890 . 1.625 1.228 0.798 10 . 34319 E9M NE1 NE1 NE1 N2 . N . . N 0 . . . 1 yes no . . . . -5.461 . -0.726 . 6.490 . 2.145 -2.029 -0.545 11 . 34319 E9M CZ3 CZ3 CZ3 C9 . C . . N 0 . . . 1 yes no . . . . -5.654 . 2.599 . 4.112 . 2.828 1.861 0.658 12 . 34319 E9M CZ2 CZ2 CZ2 C10 . C . . N 0 . . . 1 yes no . . . . -6.587 . 1.464 . 6.027 . 3.789 -0.098 -0.349 13 . 34319 E9M CH2 CH2 CH2 C11 . C . . N 0 . . . 1 yes no . . . . -6.566 . 2.533 . 5.172 . 3.909 1.203 0.086 14 . 34319 E9M CN2 CN2 CN2 C12 . C . . N 0 . . . 1 no no . . . . -3.809 . -4.218 . 4.243 . -1.731 1.634 -1.866 15 . 34319 E9M OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . -2.143 . -3.432 . 1.120 . -4.141 -1.056 0.064 16 . 34319 E9M H H H H1 . H . . N 0 . . . 1 no no . . . . -4.849 . -2.521 . 4.026 . -1.620 1.856 0.178 17 . 34319 E9M HA HA HA H3 . H . . N 0 . . . 1 no no . . . . -3.699 . -1.646 . 2.010 . -1.824 -0.760 -1.131 18 . 34319 E9M HD1 HD1 HD1 H4 . H . . N 0 . . . 1 no no . . . . -4.058 . -2.374 . 6.226 . 0.249 -3.078 -0.343 19 . 34319 E9M HB3 HB3 HB3 H5 . H . . N 0 . . . 1 no no . . . . -2.025 . -1.535 . 4.512 . -0.984 -0.140 1.735 20 . 34319 E9M HB2 HB2 HB2 H6 . H . . N 0 . . . 1 no no . . . . -2.489 . -0.227 . 3.371 . -1.479 -1.749 1.157 21 . 34319 E9M HE3 HE3 HE3 H7 . H . . N 0 . . . 1 no no . . . . -4.039 . 1.648 . 3.070 . 0.789 1.746 1.243 22 . 34319 E9M HE1 HE1 HE1 H8 . H . . N 0 . . . 1 no no . . . . -5.976 . -1.027 . 7.293 . 2.693 -2.712 -0.961 23 . 34319 E9M HZ3 HZ3 HZ3 H9 . H . . N 0 . . . 1 no no . . . . -5.666 . 3.456 . 3.456 . 2.939 2.881 0.995 24 . 34319 E9M HZ2 HZ2 HZ2 H10 . H . . N 0 . . . 1 no no . . . . -7.292 . 1.414 . 6.844 . 4.636 -0.601 -0.792 25 . 34319 E9M HH2 HH2 HH2 H11 . H . . N 0 . . . 1 no no . . . . -7.267 . 3.341 . 5.318 . 4.853 1.717 -0.018 26 . 34319 E9M HN3 HN3 HN3 H12 . H . . N 0 . . . 1 no no . . . . -4.685 . -4.787 . 4.588 . -1.397 2.659 -2.024 27 . 34319 E9M HN1 HN1 HN1 H13 . H . . N 0 . . . 1 no no . . . . -3.168 . -4.868 . 3.629 . -1.276 0.984 -2.613 28 . 34319 E9M HN2 HN2 HN2 H14 . H . . N 0 . . . 1 no no . . . . -3.240 . -3.858 . 5.113 . -2.816 1.587 -1.956 29 . 34319 E9M HXT HXT HXT H15 . H . . N 0 . . . 1 no no . . . . -1.572 . -4.185 . 1.022 . -5.048 -0.932 0.376 30 . 34319 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 . 34319 E9M 2 . DOUB C O no N 2 . 34319 E9M 3 . SING CA N no N 3 . 34319 E9M 4 . SING CA CB no N 4 . 34319 E9M 5 . SING N CN2 no N 5 . 34319 E9M 6 . DOUB CE3 CZ3 yes N 6 . 34319 E9M 7 . SING CE3 CD2 yes N 7 . 34319 E9M 8 . SING CB CG no N 8 . 34319 E9M 9 . SING CZ3 CH2 yes N 9 . 34319 E9M 10 . SING CD2 CG yes N 10 . 34319 E9M 11 . DOUB CD2 CE2 yes N 11 . 34319 E9M 12 . DOUB CG CD1 yes N 12 . 34319 E9M 13 . DOUB CH2 CZ2 yes N 13 . 34319 E9M 14 . SING CE2 CZ2 yes N 14 . 34319 E9M 15 . SING CE2 NE1 yes N 15 . 34319 E9M 16 . SING CD1 NE1 yes N 16 . 34319 E9M 17 . SING C OXT no N 17 . 34319 E9M 18 . SING N H no N 18 . 34319 E9M 19 . SING CA HA no N 19 . 34319 E9M 20 . SING CD1 HD1 no N 20 . 34319 E9M 21 . SING CB HB3 no N 21 . 34319 E9M 22 . SING CB HB2 no N 22 . 34319 E9M 23 . SING CE3 HE3 no N 23 . 34319 E9M 24 . SING NE1 HE1 no N 24 . 34319 E9M 25 . SING CZ3 HZ3 no N 25 . 34319 E9M 26 . SING CZ2 HZ2 no N 26 . 34319 E9M 27 . SING CH2 HH2 no N 27 . 34319 E9M 28 . SING CN2 HN3 no N 28 . 34319 E9M 29 . SING CN2 HN1 no N 29 . 34319 E9M 30 . SING CN2 HN2 no N 30 . 34319 E9M 31 . SING OXT HXT no N 31 . 34319 E9M stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34319 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '2.0 mM 1H peptide, 200 mM [U-99% 2H] SDS, 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 peptide 'natural abundance' . . 1 $entity_1 . . 2.0 . . mM . . . . 34319 1 2 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . 34319 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 34319 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0 . mM 34319 1 pH 5.5 . pH 34319 1 pressure 1 . atm 34319 1 temperature 298 . K 34319 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34319 _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' . . 34319 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34319 1 . 'structure calculation' 34319 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34319 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 34319 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34319 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34319 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34319 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 700 . . . 34319 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 34319 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34319 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34319 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34319 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 34319 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . . . 34319 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 34319 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34319 1 2 '2D 1H-1H TOCSY' . . . 34319 1 3 '2D DQF-COSY' . . . 34319 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 ASP HA H 1 4.466 0.002 . . . . . . A 4 ASP HA . 34319 1 2 . 1 1 1 1 ASP HB2 H 1 2.833 0.006 . . . . . . A 4 ASP HB2 . 34319 1 3 . 1 1 1 1 ASP HB3 H 1 2.833 0.006 . . . . . . A 4 ASP HB3 . 34319 1 4 . 1 1 2 2 CYS H H 1 8.561 0.001 . . . . . . A 5 CYS H . 34319 1 5 . 1 1 2 2 CYS HA H 1 5.581 0.005 . . . . . . A 5 CYS HA . 34319 1 6 . 1 1 2 2 CYS HB2 H 1 2.896 0.004 . . . . . . A 5 CYS HB2 . 34319 1 7 . 1 1 2 2 CYS HB3 H 1 2.983 0.005 . . . . . . A 5 CYS HB3 . 34319 1 8 . 1 1 3 3 PHE H H 1 9.172 0.000 . . . . . . A 6 PHE H . 34319 1 9 . 1 1 3 3 PHE HA H 1 5.114 0.000 . . . . . . A 6 PHE HA . 34319 1 10 . 1 1 3 3 PHE HB2 H 1 3.056 0.000 . . . . . . A 6 PHE HB2 . 34319 1 11 . 1 1 3 3 PHE HB3 H 1 3.149 0.002 . . . . . . A 6 PHE HB3 . 34319 1 12 . 1 1 3 3 PHE HD1 H 1 7.263 0.002 . . . . . . A 6 PHE HD1 . 34319 1 13 . 1 1 3 3 PHE HD2 H 1 7.263 0.002 . . . . . . A 6 PHE HD2 . 34319 1 14 . 1 1 3 3 PHE HE1 H 1 7.193 0.000 . . . . . . A 6 PHE HE1 . 34319 1 15 . 1 1 3 3 PHE HE2 H 1 7.193 0.000 . . . . . . A 6 PHE HE2 . 34319 1 16 . 1 1 4 4 E9M H1 H 1 2.914 0.000 . . . . . . A 7 E9M H1 . 34319 1 17 . 1 1 4 4 E9M HA H 1 4.181 0.001 . . . . . . A 7 E9M HA . 34319 1 18 . 1 1 4 4 E9M HB2 H 1 3.748 0.002 . . . . . . A 7 E9M HB2 . 34319 1 19 . 1 1 4 4 E9M HB3 H 1 3.070 0.004 . . . . . . A 7 E9M HB3 . 34319 1 20 . 1 1 4 4 E9M HD1 H 1 7.337 0.000 . . . . . . A 7 E9M HD1 . 34319 1 21 . 1 1 4 4 E9M HE1 H 1 10.248 0.001 . . . . . . A 7 E9M HE1 . 34319 1 22 . 1 1 4 4 E9M HE3 H 1 7.603 0.001 . . . . . . A 7 E9M HE3 . 34319 1 23 . 1 1 4 4 E9M 2HN H 1 2.914 0.000 . . . . . . A 7 E9M 2HN . 34319 1 24 . 1 1 4 4 E9M 3HN H 1 2.914 0.000 . . . . . . A 7 E9M 3HN . 34319 1 25 . 1 1 4 4 E9M HZ2 H 1 7.570 0.003 . . . . . . A 7 E9M HZ2 . 34319 1 26 . 1 1 4 4 E9M HZ3 H 1 7.192 0.001 . . . . . . A 7 E9M HZ3 . 34319 1 27 . 1 1 5 5 LYS H H 1 6.274 0.003 . . . . . . A 8 LYS H . 34319 1 28 . 1 1 5 5 LYS HA H 1 4.046 0.002 . . . . . . A 8 LYS HA . 34319 1 29 . 1 1 5 5 LYS HB2 H 1 0.965 0.001 . . . . . . A 8 LYS HB2 . 34319 1 30 . 1 1 5 5 LYS HB3 H 1 1.161 0.001 . . . . . . A 8 LYS HB3 . 34319 1 31 . 1 1 5 5 LYS HG2 H 1 -0.249 0.000 . . . . . . A 8 LYS HG2 . 34319 1 32 . 1 1 5 5 LYS HG3 H 1 0.039 0.002 . . . . . . A 8 LYS HG3 . 34319 1 33 . 1 1 5 5 LYS HD2 H 1 1.029 0.000 . . . . . . A 8 LYS HD2 . 34319 1 34 . 1 1 5 5 LYS HD3 H 1 1.029 0.000 . . . . . . A 8 LYS HD3 . 34319 1 35 . 1 1 5 5 LYS HE2 H 1 2.419 0.004 . . . . . . A 8 LYS HE2 . 34319 1 36 . 1 1 5 5 LYS HE3 H 1 2.511 0.004 . . . . . . A 8 LYS HE3 . 34319 1 37 . 1 1 5 5 LYS HZ1 H 1 7.249 0.005 . . . . . . A 8 LYS HZ1 . 34319 1 38 . 1 1 5 5 LYS HZ2 H 1 7.249 0.005 . . . . . . A 8 LYS HZ2 . 34319 1 39 . 1 1 5 5 LYS HZ3 H 1 7.249 0.005 . . . . . . A 8 LYS HZ3 . 34319 1 40 . 1 1 6 6 TYR H H 1 8.182 0.000 . . . . . . A 9 TYR H . 34319 1 41 . 1 1 6 6 TYR HA H 1 4.788 0.000 . . . . . . A 9 TYR HA . 34319 1 42 . 1 1 6 6 TYR HB2 H 1 2.919 0.002 . . . . . . A 9 TYR HB2 . 34319 1 43 . 1 1 6 6 TYR HB3 H 1 3.071 0.002 . . . . . . A 9 TYR HB3 . 34319 1 44 . 1 1 6 6 TYR HD1 H 1 7.135 0.002 . . . . . . A 9 TYR HD1 . 34319 1 45 . 1 1 6 6 TYR HD2 H 1 7.135 0.002 . . . . . . A 9 TYR HD2 . 34319 1 46 . 1 1 6 6 TYR HE1 H 1 6.685 0.001 . . . . . . A 9 TYR HE1 . 34319 1 47 . 1 1 6 6 TYR HE2 H 1 6.685 0.001 . . . . . . A 9 TYR HE2 . 34319 1 48 . 1 1 7 7 CYS H H 1 8.411 0.000 . . . . . . A 10 CYS H . 34319 1 49 . 1 1 7 7 CYS HA H 1 5.357 0.002 . . . . . . A 10 CYS HA . 34319 1 50 . 1 1 7 7 CYS HB2 H 1 2.932 0.003 . . . . . . A 10 CYS HB2 . 34319 1 51 . 1 1 7 7 CYS HB3 H 1 2.932 0.003 . . . . . . A 10 CYS HB3 . 34319 1 52 . 1 1 8 8 VAL H H 1 8.391 0.000 . . . . . . A 11 VAL H . 34319 1 53 . 1 1 8 8 VAL HA H 1 4.453 0.004 . . . . . . A 11 VAL HA . 34319 1 54 . 1 1 8 8 VAL HB H 1 2.273 0.000 . . . . . . A 11 VAL HB . 34319 1 55 . 1 1 8 8 VAL HG11 H 1 1.011 0.004 . . . . . . A 11 VAL HG11 . 34319 1 56 . 1 1 8 8 VAL HG12 H 1 1.011 0.004 . . . . . . A 11 VAL HG12 . 34319 1 57 . 1 1 8 8 VAL HG13 H 1 1.011 0.004 . . . . . . A 11 VAL HG13 . 34319 1 58 . 1 1 8 8 VAL HG21 H 1 1.011 0.004 . . . . . . A 11 VAL HG21 . 34319 1 59 . 1 1 8 8 VAL HG22 H 1 1.011 0.004 . . . . . . A 11 VAL HG22 . 34319 1 60 . 1 1 8 8 VAL HG23 H 1 1.011 0.004 . . . . . . A 11 VAL HG23 . 34319 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 34319 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H1 # INAME 2 H1 2 7.337 10.247 1 U 1.304e+06 1.72e+03 a 0 57 61 0 3 7.567 10.248 1 U 5.907e+05 1.27e+03 a 0 64 61 0 4 10.249 10.248 1 U 1.707e+07 4.00e+03 a 0 61 61 0 5 10.249 7.566 1 U 7.328e+05 9.79e+02 a 0 61 64 0 6 10.245 7.337 1 U 1.600e+06 1.71e+03 a 0 61 57 0 7 7.337 7.337 1 U 2.691e+07 3.69e+04 a 0 57 57 0 9 4.044 6.274 1 U 9.755e+05 1.41e+03 a 0 70 68 0 11 6.274 4.044 1 U 8.147e+05 1.46e+03 a 0 68 70 0 14 1.160 6.274 1 U 6.423e+05 1.99e+03 a 0 73 68 0 15 1.159 1.162 1 U 7.967e+05 1.36e+06 a 0 73 73 0 16 6.274 1.161 1 U 3.584e+05 2.19e+03 a 0 68 73 0 17 0.966 6.274 1 U 7.487e+05 2.17e+03 a 0 72 68 0 18 0.965 0.965 1 U 8.483e+06 2.56e+05 a 0 72 72 0 19 6.274 0.965 1 U 3.814e+05 1.89e+03 a 0 68 72 0 20 1.159 0.964 1 U 5.038e+06 8.77e+03 a 0 73 72 0 21 0.965 1.158 1 U 5.568e+06 4.42e+03 a 0 72 73 0 22 0.038 6.274 1 U 1.079e+06 1.84e+03 a 0 77 68 0 23 -0.249 6.274 1 U 5.514e+05 1.81e+03 a 0 76 68 0 25 -0.249 -0.249 1 U 1.446e+07 2.14e+03 a 0 76 76 0 26 6.274 0.040 1 U 5.917e+05 2.00e+03 a 0 68 77 0 27 6.274 -0.249 1 U 2.783e+05 2.08e+03 a 0 68 76 0 29 0.041 -0.249 1 U 4.258e+06 1.99e+03 a 0 77 76 0 30 -0.249 0.043 1 U 4.374e+06 2.07e+03 a 0 76 77 0 37 5.114 9.172 1 U 4.773e+05 1.63e+03 a 0 23 21 0 38 9.172 9.172 1 U 1.589e+07 3.87e+03 a 0 21 21 0 40 9.172 5.114 1 U 4.463e+05 2.05e+03 a 0 21 23 0 41 5.114 5.114 1 U 1.755e+07 4.34e+03 a 0 23 23 0 42 3.150 9.172 1 U 6.755e+05 3.77e+03 a 0 26 21 0 43 3.151 3.149 1 U 1.708e+07 2.57e+04 a 0 26 26 0 44 9.172 3.148 1 U 6.007e+05 1.89e+03 a 0 21 26 0 45 3.056 9.172 1 U 1.160e+06 5.72e+03 a 0 25 21 0 46 3.056 3.056 1 U 2.842e+07 1.47e+05 a 0 25 25 0 47 9.172 3.056 1 U 6.523e+05 1.98e+03 a 0 21 25 0 48 3.056 3.149 1 U 9.907e+06 5.57e+04 a 0 25 26 0 49 3.151 3.056 1 U 9.088e+06 6.00e+04 a 0 26 25 0 51 5.114 7.263 1 U 6.398e+05 1.35e+03 a 0 23 40 0 52 7.265 7.264 1 U 4.531e+06 9.21e+05 a 0 40 40 0 53 7.263 5.114 1 U 4.323e+05 1.40e+03 a 0 40 23 0 56 3.154 7.263 1 U 1.214e+06 6.93e+03 a 0 26 40 0 57 3.056 7.263 1 U 1.696e+06 6.22e+03 a 0 25 40 0 58 7.266 3.148 1 U 8.393e+05 2.14e+03 a 0 40 26 0 59 7.266 3.056 1 U 1.226e+06 3.41e+03 a 0 40 25 0 60 4.181 7.337 1 U 1.318e+06 1.08e+03 a 0 46 57 0 62 4.181 6.274 1 U 3.140e+05 1.88e+03 a 0 46 68 0 69 3.071 7.337 1 U 3.559e+05 1.52e+03 a 0 48 57 0 70 2.914 7.337 1 U 2.048e+05 1.77e+03 a 0 44 57 0 74 4.181 4.183 1 U 1.756e+07 9.85e+03 a 0 46 46 0 76 3.067 3.067 1 U 1.489e+07 2.22e+05 a 0 48 48 0 77 2.914 2.914 1 U 3.357e+06 2.26e+06 a 0 44 44 0 78 3.067 2.914 1 U 3.259e+06 5.66e+04 a 0 0 44 0 79 2.914 3.067 1 U 8.174e+06 1.57e+04 a 0 0 48 0 80 3.075 6.274 1 U 1.060e+06 1.87e+03 a 0 48 68 0 81 2.914 6.274 1 U 1.162e+05 2.14e+03 a 0 44 68 0 87 4.788 8.182 1 U 5.653e+05 1.70e+03 a 0 96 94 0 88 3.070 8.182 1 U 9.161e+05 2.11e+03 a 0 99 94 0 90 4.788 7.134 1 U 1.321e+06 1.28e+03 a 0 96 114 0 91 3.070 7.134 1 U 1.837e+06 2.12e+03 a 0 99 114 0 92 2.917 7.135 1 U 1.903e+06 1.74e+03 a 0 98 114 0 94 4.788 6.686 1 U 7.103e+04 4.79e+03 a 0 96 113 0 95 2.920 6.686 1 U 1.267e+05 2.02e+03 a 0 98 113 0 96 3.072 6.686 1 U 1.596e+05 2.04e+03 a 0 99 113 0 98 5.356 8.411 1 U 3.486e+05 1.86e+04 a 0 119 117 0 101 4.044 8.182 1 U 4.669e+05 1.64e+03 a 0 70 94 0 102 4.788 8.411 1 U 2.494e+06 1.76e+03 a 0 96 117 0 103 4.455 8.391 1 U 5.313e+05 1.66e+03 a 0 128 126 0 104 1.011 8.391 1 U 1.494e+06 1.57e+03 a 0 141 126 0 105 5.579 8.560 1 U 4.130e+05 1.90e+03 a 0 14 12 0 106 2.985 8.562 1 U 9.388e+05 3.45e+03 a 0 17 12 0 107 2.894 8.560 1 U 4.167e+05 9.97e+03 a 0 16 12 0 108 5.579 9.172 1 U 2.611e+06 1.61e+03 a 0 14 21 0 110 4.464 8.562 1 U 2.076e+06 1.66e+03 a 0 4 12 0 111 2.825 8.562 1 U 1.027e+06 4.69e+03 a 0 8 12 0 113 5.359 9.172 1 U 4.674e+05 1.89e+03 a 0 119 21 0 114 2.273 8.391 1 U 2.514e+05 1.86e+03 a 0 130 126 0 116 2.935 8.411 1 U 2.954e+06 3.14e+03 a 0 123 117 0 118 2.919 8.182 1 U 1.526e+06 2.10e+03 a 0 98 94 0 119 3.070 8.411 1 U 6.788e+05 3.10e+03 a 0 99 117 0 124 2.893 9.172 1 U 1.430e+06 4.02e+03 a 0 16 21 0 125 8.182 8.182 1 U 1.887e+07 3.95e+03 a 0 94 94 0 126 4.788 4.788 1 U 5.466e+05 1.02e+04 a 0 96 96 0 127 6.267 8.182 1 U 8.656e+05 1.61e+03 a 0 68 94 0 128 8.182 9.172 1 U 2.721e+05 1.79e+03 a 0 94 21 0 129 8.560 8.560 1 U 1.826e+07 3.46e+03 a 0 12 12 0 131 8.411 8.411 1 U 1.813e+07 1.03e+05 a 0 117 117 0 132 5.354 5.358 1 U 1.170e+07 2.77e+03 a 0 119 119 0 133 5.356 5.579 1 U 2.671e+06 1.79e+03 a 0 119 14 0 135 8.391 8.391 1 U 3.031e+07 4.42e+04 a 0 126 126 0 136 4.456 4.456 1 U 2.329e+07 1.44e+05 a 0 128 128 0 137 6.277 7.337 1 U 3.848e+05 1.52e+03 a 0 68 57 0 138 7.136 7.135 1 U 4.508e+07 8.07e+04 a 0 114 114 0 140 6.685 6.687 1 U 4.545e+07 1.94e+04 a 0 113 113 0 141 6.274 7.138 1 U 1.958e+05 1.78e+03 a 0 68 114 0 142 6.686 7.135 1 U 4.201e+06 2.48e+03 a 0 113 114 0 146 2.828 2.827 1 U 5.687e+07 3.84e+04 a 0 8 8 0 147 4.465 4.465 1 U 2.186e+07 1.52e+05 a 0 4 4 0 148 2.512 7.252 1 U 5.724e+05 3.27e+03 a 0 85 91 0 149 2.418 7.252 1 U 7.073e+05 3.92e+03 a 0 84 91 0 150 2.514 2.513 1 U 2.656e+07 2.89e+04 a 0 85 85 0 151 2.416 2.418 1 U 2.561e+07 3.71e+04 a 0 84 84 0 152 7.253 7.253 1 U 2.296e+06 8.54e+05 a 0 91 91 0 153 2.838 4.466 1 U 9.311e+05 4.46e+03 a 0 8 4 0 154 4.467 2.838 1 U 1.735e+06 1.78e+03 a 0 4 8 0 155 2.987 2.987 1 U 1.476e+07 9.57e+04 a 0 17 17 0 156 2.894 2.895 1 U 1.081e+07 3.54e+05 a 0 16 16 0 157 2.894 2.988 1 U 5.636e+06 7.19e+04 a 0 16 17 0 158 2.987 2.895 1 U 7.282e+06 8.52e+04 a 0 17 16 0 159 3.069 4.181 1 U 1.719e+06 2.88e+03 a 0 48 46 0 161 4.181 3.076 1 U 1.164e+06 1.65e+03 a 0 46 48 0 162 2.914 4.181 1 U 2.089e+06 1.63e+03 a 0 44 46 0 163 4.181 2.914 1 U 2.359e+06 1.02e+03 a 0 46 44 0 164 2.416 2.513 1 U 7.574e+06 6.60e+04 a 0 84 85 0 165 2.514 2.418 1 U 7.742e+06 6.44e+04 a 0 85 84 0 167 3.073 3.072 1 U 1.538e+07 1.21e+05 a 0 99 99 0 168 2.919 2.918 1 U 1.239e+06 1.81e+06 a 0 98 98 0 169 2.919 3.069 1 U 8.174e+06 1.57e+04 a 0 98 99 0 170 3.073 2.919 1 U 5.670e+06 5.05e+04 a 0 99 98 0 171 2.935 2.935 1 U 3.432e+07 3.51e+05 a 0 123 123 0 172 2.273 2.273 1 U 2.970e+07 1.76e+04 a 0 130 130 0 173 1.011 1.014 1 U 6.244e+06 1.64e+06 a 0 141 141 0 174 1.011 4.452 1 U 7.564e+05 1.68e+03 a 0 141 128 0 175 4.456 1.002 1 U 1.062e+06 1.19e+03 a 0 128 141 0 176 2.273 4.452 1 U 8.249e+05 1.30e+03 a 0 130 128 0 177 4.453 2.273 1 U 1.013e+06 1.50e+03 a 0 128 130 0 178 7.136 8.182 1 U 6.043e+05 1.26e+03 a 0 114 94 0 179 8.182 7.136 1 U 6.629e+05 1.48e+03 a 0 94 114 0 180 7.132 8.411 1 U 1.433e+05 2.09e+03 a 0 114 117 0 181 2.513 6.684 1 U 1.633e+05 1.95e+03 a 0 85 113 0 182 2.418 6.683 1 U 9.873e+04 2.33e+03 a 0 84 113 0 183 0.998 6.684 1 U 2.807e+05 2.11e+03 a 0 0 113 0 184 0.040 6.684 1 U 1.422e+05 1.82e+03 a 0 77 113 0 185 -0.249 6.683 1 U 1.271e+05 2.20e+03 a 0 76 113 0 190 7.568 7.573 1 U 2.564e+07 1.43e+05 a 0 64 64 0 191 2.974 5.579 1 U 7.929e+05 6.24e+03 a 0 17 14 0 192 2.894 5.579 1 U 1.500e+06 5.40e+03 a 0 16 14 0 193 5.580 2.975 1 U 9.582e+05 3.95e+03 a 0 14 17 0 194 5.580 2.893 1 U 1.483e+06 3.33e+03 a 0 14 16 0 195 2.927 5.357 1 U 2.191e+06 2.42e+03 a 0 123 119 0 196 5.358 2.927 1 U 2.421e+06 2.01e+03 a 0 119 123 0 197 3.147 5.114 1 U 1.019e+06 3.88e+03 a 0 26 23 0 198 3.056 5.114 1 U 1.071e+06 5.84e+03 a 0 25 23 0 199 2.914 5.114 1 U 2.784e+06 1.96e+03 a 0 0 23 0 200 5.114 3.146 1 U 9.613e+05 1.96e+03 a 0 23 26 0 201 5.114 3.056 1 U 8.504e+05 1.84e+03 a 0 23 25 0 202 5.114 2.914 1 U 3.363e+06 1.08e+03 a 0 23 0 0 203 1.011 5.358 1 U 1.695e+05 2.15e+03 a 0 141 119 0 204 5.358 1.010 1 U 1.592e+05 1.89e+03 a 0 119 141 0 205 1.163 4.044 1 U 1.221e+06 1.88e+03 a 0 73 70 0 206 0.967 4.044 1 U 1.121e+06 1.76e+03 a 0 72 70 0 207 4.050 1.161 1 U 9.354e+05 1.83e+03 a 0 70 73 0 208 4.050 0.966 1 U 9.112e+05 2.01e+03 a 0 70 72 0 209 0.037 4.046 1 U 3.225e+05 2.08e+03 a 0 77 70 0 210 4.047 0.036 1 U 1.752e+05 2.17e+03 a 0 70 77 0 211 -0.249 4.047 1 U 1.885e+05 2.01e+03 a 0 76 70 0 212 4.048 -0.249 1 U 7.703e+04 2.19e+03 a 0 70 76 0 213 1.010 2.933 1 U 2.009e+05 2.13e+03 a 0 141 123 0 214 2.933 1.010 1 U 2.085e+05 3.24e+03 a 0 123 141 0 215 1.011 2.843 1 U 3.502e+05 1.91e+03 a 0 141 8 0 216 2.836 1.014 1 U 3.535e+05 2.54e+03 a 0 8 141 0 217 1.008 2.273 1 U 2.689e+06 1.92e+03 a 0 141 130 0 218 2.273 1.006 1 U 2.575e+06 5.05e+03 a 0 130 141 0 225 0.041 0.040 1 U 1.124e+07 1.90e+04 a 0 77 77 0 226 0.036 2.509 1 U 1.171e+05 2.41e+03 a 0 77 85 0 227 2.508 0.034 1 U 2.188e+04 2.51e+03 a 0 85 77 0 228 2.426 0.035 1 U 1.302e+05 2.21e+03 a 0 84 77 0 229 0.036 2.425 1 U 2.010e+05 2.08e+03 a 0 77 84 0 230 -0.249 2.422 1 U 1.432e+05 2.11e+03 a 0 76 84 0 231 -0.249 2.515 1 U 2.331e+05 2.41e+03 a 0 76 85 0 232 2.422 -0.249 1 U 3.785e+04 2.52e+03 a 0 84 76 0 234 2.514 -0.249 1 U 1.663e+05 2.34e+03 a 0 85 76 0 235 0.041 1.160 1 U 4.581e+05 1.98e+03 a 0 77 73 0 236 -0.249 1.163 1 U 2.791e+05 2.27e+03 a 0 76 73 0 237 1.161 0.038 1 U 4.969e+05 2.34e+03 a 0 73 77 0 238 1.161 -0.249 1 U 3.492e+05 2.29e+03 a 0 73 76 0 241 0.042 0.966 1 U 5.846e+04 4.65e+03 a 0 77 72 0 242 0.966 0.042 1 U 2.267e+04 4.42e+03 a 0 72 77 0 243 -0.249 0.965 1 U 9.351e+05 4.18e+03 a 0 76 72 0 244 0.965 -0.249 1 U 5.736e+05 6.03e+03 a 0 72 76 0 245 8.391 1.020 1 U 1.214e+06 1.34e+03 a 0 126 141 0 246 8.391 2.273 1 U 1.741e+05 2.07e+03 a 0 126 130 0 249 7.241 2.414 1 U 6.925e+05 2.62e+03 a 0 91 84 0 250 7.241 2.500 1 U 6.701e+05 2.63e+03 a 0 91 85 0 251 4.788 3.069 1 U 1.377e+06 1.90e+03 a 0 96 99 0 252 4.788 2.920 1 U 9.882e+05 1.85e+03 a 0 96 98 0 253 6.274 3.069 1 U 8.971e+05 1.83e+03 a 0 68 48 0 254 6.275 4.181 1 U 4.045e+05 1.75e+03 a 0 68 46 0 255 9.172 2.906 1 U 1.110e+06 2.68e+03 a 0 21 16 0 256 8.562 2.830 1 U 7.462e+05 2.47e+03 a 0 12 8 0 257 8.561 2.900 1 U 5.765e+05 2.79e+03 a 0 12 16 0 258 8.561 2.980 1 U 6.559e+05 1.98e+03 a 0 12 17 0 259 8.562 4.471 1 U 1.208e+06 1.51e+03 a 0 12 4 0 261 8.411 2.932 1 U 2.528e+06 2.32e+03 a 0 117 123 0 263 9.172 8.182 1 U 2.980e+05 1.78e+03 a 0 21 94 0 264 7.259 9.172 1 U 1.400e+05 1.85e+03 a 0 40 21 0 266 9.172 7.258 1 U 1.994e+05 2.42e+03 a 0 21 40 0 267 8.411 7.132 1 U 1.980e+05 1.96e+03 a 0 117 114 0 268 9.172 5.579 1 U 2.036e+06 1.84e+03 a 0 21 14 0 269 9.172 5.361 1 U 3.234e+05 2.01e+03 a 0 21 119 0 271 7.260 7.573 1 U 2.202e+06 7.48e+03 a 0 0 64 0 272 7.567 7.261 1 U 1.895e+06 2.78e+03 a 0 64 65 0 273 7.604 7.603 1 U 2.209e+07 1.78e+05 a 0 58 58 0 274 7.192 7.192 1 U 5.456e+07 1.63e+05 a 0 62 62 0 275 7.192 7.604 1 U 2.273e+06 6.92e+03 a 0 62 58 0 276 7.604 7.192 1 U 1.999e+06 2.88e+03 a 0 58 62 0 277 6.686 7.604 1 U 1.847e+05 1.87e+03 a 0 113 58 0 278 7.605 6.686 1 U 1.905e+05 1.64e+03 a 0 58 113 0 279 6.279 7.603 1 U 4.369e+05 1.72e+03 a 0 68 58 0 280 7.603 6.279 1 U 2.904e+05 1.88e+03 a 0 58 68 0 281 4.181 7.603 1 U 2.113e+05 1.65e+03 a 0 46 58 0 282 7.603 4.181 1 U 1.748e+05 2.07e+03 a 0 58 46 0 283 3.065 7.603 1 U 9.418e+05 1.93e+03 a 0 48 58 0 284 2.914 7.600 1 U 1.200e+05 2.04e+03 a 0 44 58 0 285 7.604 3.067 1 U 5.243e+05 1.82e+03 a 0 58 48 0 286 7.602 2.914 1 U 8.993e+04 2.23e+03 a 0 58 44 0 287 8.182 6.266 1 U 7.042e+05 1.83e+03 a 0 94 68 0 288 7.132 6.272 1 U 1.501e+05 2.09e+03 a 0 114 68 0 289 7.337 6.277 1 U 2.020e+05 2.16e+03 a 0 57 68 0 290 7.137 6.686 1 U 4.565e+06 2.94e+03 a 0 114 113 0 291 8.411 5.357 1 U 4.796e+05 1.87e+04 a 0 117 119 0 292 8.558 5.586 1 U 3.016e+05 2.08e+03 a 0 12 14 0 293 8.391 4.444 1 U 2.967e+05 2.11e+03 a 0 126 128 0 296 8.411 3.070 1 U 4.983e+05 2.04e+03 a 0 117 99 0 297 8.182 3.068 1 U 7.318e+05 1.87e+03 a 0 94 99 0 299 8.182 2.919 1 U 1.132e+06 1.99e+03 a 0 94 98 0 301 7.257 1.017 1 U 8.716e+05 2.16e+03 a 0 0 141 0 302 7.136 3.077 1 U 1.349e+06 2.25e+03 a 0 114 99 0 303 7.135 2.924 1 U 1.312e+06 2.09e+03 a 0 114 98 0 304 5.579 8.391 1 U 5.255e+05 1.70e+03 a 0 14 126 0 305 8.391 5.599 1 U 1.809e+05 5.08e+03 a 0 126 14 0 306 2.416 7.571 1 U 9.518e+04 2.30e+03 a 0 84 64 0 308 -0.249 7.135 1 U 1.126e+05 2.08e+03 a 0 76 114 0 309 4.181 3.747 1 U 8.633e+05 1.89e+03 a 0 46 49 0 311 3.748 4.181 1 U 1.183e+06 1.62e+03 a 0 49 46 0 313 3.750 3.747 1 U 9.007e+06 8.08e+03 a 0 49 49 0 314 5.580 5.580 1 U 1.123e+07 1.97e+03 a 0 14 14 0 315 5.580 5.357 1 U 2.663e+06 1.83e+03 a 0 14 119 0 316 3.748 7.136 1 U 1.962e+05 2.10e+03 a 0 49 114 0 317 3.749 7.260 1 U 2.624e+05 2.00e+03 a 0 49 0 0 318 3.748 7.337 1 U 3.464e+05 1.16e+03 a 0 49 57 0 319 7.337 3.748 1 U 1.672e+05 2.42e+03 a 0 57 49 0 320 3.749 7.603 1 U 9.577e+05 1.68e+03 a 0 49 58 0 321 7.603 3.748 1 U 5.381e+05 1.76e+03 a 0 58 49 0 323 6.275 6.281 1 U 1.283e+07 5.20e+05 a 0 68 68 0 324 3.750 6.275 1 U 1.844e+06 1.84e+03 a 0 49 68 0 325 6.275 3.749 1 U 1.533e+06 1.83e+03 a 0 68 49 0 326 3.075 3.751 1 U 4.778e+06 2.30e+03 a 0 48 49 0 327 3.751 3.074 1 U 5.216e+06 2.24e+03 a 0 49 48 0 328 2.914 3.743 1 U 2.328e+05 2.42e+03 a 0 0 49 0 329 3.744 2.914 1 U 3.981e+05 2.03e+03 a 0 49 0 0 330 4.045 4.044 1 U 2.095e+07 2.03e+04 a 0 70 70 0 331 0.040 7.135 1 U 6.850e+04 2.26e+03 a 0 77 114 0 332 0.040 7.337 1 U 5.650e+04 2.10e+03 a 0 77 57 0 333 -0.249 7.337 1 U 5.571e+04 2.05e+03 a 0 76 57 0 334 5.580 7.264 1 U 6.868e+04 2.56e+03 a 0 14 40 0 336 2.918 7.260 1 U 6.543e+05 3.14e+03 a 0 0 0 0 337 2.830 7.261 1 U 2.252e+05 3.62e+03 a 0 8 40 0 339 3.050 7.194 1 U 1.786e+05 2.33e+03 a 0 0 62 0 340 6.270 2.921 1 U 1.005e+05 2.22e+03 a 0 68 0 0 341 3.749 8.183 1 U 2.159e+05 2.17e+03 a 0 49 94 0 342 0.040 7.607 1 U 0.000e+00 0.00e+00 - 0 77 58 0 343 0.040 8.183 1 U 0.000e+00 0.00e+00 - 0 77 94 0 344 -0.249 8.183 1 U 0.000e+00 0.00e+00 - 0 76 94 0 345 -0.249 10.250 1 U 0.000e+00 0.00e+00 - 0 76 61 0 346 1.029 4.044 1 U 0.000e+00 0.00e+00 - 0 82 70 0 348 1.029 7.576 1 U 0.000e+00 0.00e+00 - 0 82 64 0 349 1.029 10.249 1 U 0.000e+00 0.00e+00 - 0 82 61 0 350 1.011 7.193 1 U 0.000e+00 0.00e+00 - 0 141 41 0 351 1.029 7.253 1 U 0.000e+00 0.00e+00 - 0 82 0 0 ; 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 HN . . 14 ppm . . . 4.76 . . 34319 1 2 . . H 1 HN . . 14 ppm . . . 4.76 . . 34319 1 stop_ save_