data_34737 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34737 _Entry.Title ; Structure of the low complexity domain of TDP-43 (fragment 309-350) with methionine sulfoxide modifications ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-17 _Entry.Accession_date 2022-06-17 _Entry.Last_release_date 2022-06-27 _Entry.Original_release_date 2022-06-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 J. Carrasco J. . . . 34737 2 R. Anton R. . . . 34737 3 D. Pantoja-Uceda D. . . . 34737 4 D. Laurents D. V. . . 34737 5 J. Oroz J. . . . 34737 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID LLPS . 34737 TDP-43 . 34737 'UNKNOWN FUNCTION' . 34737 'low complexity domain' . 34737 'methionine sulfoxide' . 34737 'prion-like domain' . 34737 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34737 spectral_peak_list 1 34737 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 34737 '15N chemical shifts' 40 34737 '1H chemical shifts' 214 34737 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 . . 2023-01-30 . original BMRB . 34737 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8A6I 'BMRB Entry Tracking System' 34737 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34737 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36709343 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Metamorphism in TDP-43 prion-like domain determines chaperone recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _Citation.Journal_CSD . _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 466 _Citation.Page_last 466 _Citation.Year 2023 _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 J. Carrasco J. . . . 34737 1 2 R. Anton R. . . . 34737 1 3 A. Valbuena A. . . . 34737 1 4 D. Pantoja-Uceda D. . . . 34737 1 5 M. Mukhi M. . . . 34737 1 6 R. Hervas R. . . . 34737 1 7 D. Laurents D. V. . . 34737 1 8 M. Gasset M. . . . 34737 1 9 J. Oroz J. . . . 34737 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34737 _Assembly.ID 1 _Assembly.Name 'TAR DNA-binding protein 43' _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 unit_1 1 $entity_1 A A yes . . . . . . 34737 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34737 _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 ; GGXNFGAFSINPAXXAAAQA ALQSSWGXXGXLASQQNQSG PS ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4331.803 _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 TDP-43 common 34737 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 1 309 GLY . 34737 1 2 310 GLY . 34737 1 3 311 MHO . 34737 1 4 312 ASN . 34737 1 5 313 PHE . 34737 1 6 314 GLY . 34737 1 7 315 ALA . 34737 1 8 316 PHE . 34737 1 9 317 SER . 34737 1 10 318 ILE . 34737 1 11 319 ASN . 34737 1 12 320 PRO . 34737 1 13 321 ALA . 34737 1 14 322 MHO . 34737 1 15 323 MHO . 34737 1 16 324 ALA . 34737 1 17 325 ALA . 34737 1 18 326 ALA . 34737 1 19 327 GLN . 34737 1 20 328 ALA . 34737 1 21 329 ALA . 34737 1 22 330 LEU . 34737 1 23 331 GLN . 34737 1 24 332 SER . 34737 1 25 333 SER . 34737 1 26 334 TRP . 34737 1 27 335 GLY . 34737 1 28 336 MHO . 34737 1 29 337 MHO . 34737 1 30 338 GLY . 34737 1 31 339 MHO . 34737 1 32 340 LEU . 34737 1 33 341 ALA . 34737 1 34 342 SER . 34737 1 35 343 GLN . 34737 1 36 344 GLN . 34737 1 37 345 ASN . 34737 1 38 346 GLN . 34737 1 39 347 SER . 34737 1 40 348 GLY . 34737 1 41 349 PRO . 34737 1 42 350 SER . 34737 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 . GLY 1 1 34737 1 . GLY 2 2 34737 1 . MHO 3 3 34737 1 . ASN 4 4 34737 1 . PHE 5 5 34737 1 . GLY 6 6 34737 1 . ALA 7 7 34737 1 . PHE 8 8 34737 1 . SER 9 9 34737 1 . ILE 10 10 34737 1 . ASN 11 11 34737 1 . PRO 12 12 34737 1 . ALA 13 13 34737 1 . MHO 14 14 34737 1 . MHO 15 15 34737 1 . ALA 16 16 34737 1 . ALA 17 17 34737 1 . ALA 18 18 34737 1 . GLN 19 19 34737 1 . ALA 20 20 34737 1 . ALA 21 21 34737 1 . LEU 22 22 34737 1 . GLN 23 23 34737 1 . SER 24 24 34737 1 . SER 25 25 34737 1 . TRP 26 26 34737 1 . GLY 27 27 34737 1 . MHO 28 28 34737 1 . MHO 29 29 34737 1 . GLY 30 30 34737 1 . MHO 31 31 34737 1 . LEU 32 32 34737 1 . ALA 33 33 34737 1 . SER 34 34 34737 1 . GLN 35 35 34737 1 . GLN 36 36 34737 1 . ASN 37 37 34737 1 . GLN 38 38 34737 1 . SER 39 39 34737 1 . GLY 40 40 34737 1 . PRO 41 41 34737 1 . SER 42 42 34737 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 34737 _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 . . . . . . . . . . . 'TARDBP, TDP43' . 34737 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 34737 _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 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . Rosetta2 . plasmid . . pET28a . . . 34737 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MHO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MHO _Chem_comp.Entry_ID 34737 _Chem_comp.ID MHO _Chem_comp.Provenance PDB _Chem_comp.Name S-OXYMETHIONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MHO _Chem_comp.PDB_code MHO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code M _Chem_comp.Three_letter_code MHO _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID MET _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O3 S' _Chem_comp.Formula_weight 165.211 _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 1EK0 _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 CS(=O)CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.5 34737 MHO C[S@](=O)CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.5 34737 MHO C[S@](=O)CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 34737 MHO C[S](=O)CC[CH](N)C(O)=O SMILES CACTVS 3.385 34737 MHO InChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m0/s1 InChI InChI 1.03 34737 MHO O=C(O)C(N)CCS(=O)C SMILES ACDLabs 10.04 34737 MHO QEFRNWWLZKMPFJ-MFXDVPHUSA-N InChIKey InChI 1.03 34737 MHO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 34737 MHO '(2S)-2-amino-4-[(S)-methylsulfinyl]butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34737 MHO 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 N N . . . . 16.148 . 5.104 . -8.911 . 1.650 1.888 0.097 1 . 34737 MHO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.753 . 4.054 . -7.971 . 1.526 0.476 0.482 2 . 34737 MHO CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.264 . 2.681 . -8.427 . 0.283 -0.125 -0.176 3 . 34737 MHO CG CG CG CG . C . . N 0 . . . 1 N N . . . . 17.597 . 2.026 . -8.160 . -0.969 0.557 0.380 4 . 34737 MHO SD SD SD SD . S . . S 0 . . . 1 N N . . . . 17.469 . 0.287 . -8.812 . -2.443 -0.156 -0.401 5 . 34737 MHO CE CE CE CE . C . . N 0 . . . 1 N N . . . . 16.159 . -0.589 . -7.982 . -3.800 0.765 0.373 6 . 34737 MHO C C C C . C . . N 0 . . . 1 N N . . . . 16.193 . 4.356 . -6.540 . 2.750 -0.277 0.027 7 . 34737 MHO O O O O . O . . N 0 . . . 1 N N . . . . 15.553 . 3.955 . -5.584 . 3.450 0.178 -0.845 8 . 34737 MHO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.304 . 5.070 . -6.383 . 3.061 -1.455 0.592 9 . 34737 MHO OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 19.140 . 0.360 . -8.730 . -2.545 -1.530 -0.055 10 . 34737 MHO H H H 1HN . H . . N 0 . . . 1 N N . . . . 15.808 . 6.016 . -8.607 . 1.735 1.984 -0.903 11 . 34737 MHO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 15.847 . 4.888 . -9.861 . 0.872 2.428 0.447 12 . 34737 MHO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.638 . 4.028 . -7.967 . 1.436 0.401 1.566 13 . 34737 MHO HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.499 . 1.949 . -8.075 . 0.332 0.029 -1.254 14 . 34737 MHO HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 16.148 . 2.676 . -9.536 . 0.240 -1.193 0.036 15 . 34737 MHO HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 18.460 . 2.593 . -8.580 . -1.018 0.403 1.457 16 . 34737 MHO HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 17.907 . 2.075 . -7.090 . -0.925 1.625 0.167 17 . 34737 MHO HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 16.082 . -1.630 . -8.372 . -3.686 1.828 0.161 18 . 34737 MHO HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 16.281 . -0.568 . -6.874 . -4.752 0.415 -0.027 19 . 34737 MHO HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 15.187 . -0.046 . -8.050 . -3.779 0.606 1.451 20 . 34737 MHO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.577 . 5.257 . -5.492 . 3.855 -1.901 0.267 21 . 34737 MHO 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 N N 1 . 34737 MHO 2 . SING N H N N 2 . 34737 MHO 3 . SING N H2 N N 3 . 34737 MHO 4 . SING CA CB N N 4 . 34737 MHO 5 . SING CA C N N 5 . 34737 MHO 6 . SING CA HA N N 6 . 34737 MHO 7 . SING CB CG N N 7 . 34737 MHO 8 . SING CB HB2 N N 8 . 34737 MHO 9 . SING CB HB3 N N 9 . 34737 MHO 10 . SING CG SD N N 10 . 34737 MHO 11 . SING CG HG2 N N 11 . 34737 MHO 12 . SING CG HG3 N N 12 . 34737 MHO 13 . SING SD CE N N 13 . 34737 MHO 14 . DOUB SD OD1 N N 14 . 34737 MHO 15 . SING CE HE1 N N 15 . 34737 MHO 16 . SING CE HE2 N N 16 . 34737 MHO 17 . SING CE HE3 N N 17 . 34737 MHO 18 . DOUB C O N N 18 . 34737 MHO 19 . SING C OXT N N 19 . 34737 MHO 20 . SING OXT HXT N N 20 . 34737 MHO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34737 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '500 uM [U-13C; U-15N] TDP-43 fragment 309-350, 20 mM HEPES, 10 mM potassium chloride, 5 mM MgCl2, 1 mM ATP, 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 'TDP-43 fragment 309-350' '[U-13C; U-15N]' . . 1 $entity_1 . . 500 . . uM . . . . 34737 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 34737 1 3 'potassium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 34737 1 4 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 34737 1 5 ATP 'natural abundance' . . . . . . 1 . . mM . . . . 34737 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 34737 _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' 10 0.05 mM 34737 1 pH 6.8 0.05 pH 34737 1 pressure 1 0.01 atm 34737 1 temperature 288 0.2 K 34737 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34737 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34737 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34737 1 'structure calculation' . 34737 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34737 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version 3.190 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34737 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34737 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34737 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.0.8 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34737 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34737 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 34737 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 34737 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 600 . . . 34737 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 34737 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 3 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 6 '3D HCC(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 7 '3D HNNH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 8 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34737 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 34737 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 2.548 internal indirect 0.25144953 . . . . . 34737 1 H 1 DSS 'methyl protons' . . . . ppm 0.21601 internal direct 1.0 . . . . . 34737 1 N 15 DSS 'methyl protons' . . . . ppm 0.236 internal indirect 0.101329118 . . . . . 34737 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 34737 _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-15N HSQC' . . . 34737 1 2 '3D HNCO' . . . 34737 1 3 '3D HN(CA)CO' . . . 34737 1 4 '3D HNCA' . . . 34737 1 5 '3D CBCA(CO)NH' . . . 34737 1 6 '3D HCC(CO)NH' . . . 34737 1 7 '3D HNNH' . . . 34737 1 8 '3D HNHA' . . . 34737 1 9 '3D 1H-15N NOESY' . . . 34737 1 10 '3D 1H-13C NOESY aliphatic' . . . 34737 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 8.358 0.002 . . . . . . A 309 GLY H1 . 34737 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.958 0.016 . . . . . . A 309 GLY HA2 . 34737 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.958 0.016 . . . . . . A 309 GLY HA3 . 34737 1 4 . 1 . 1 1 1 GLY C C 13 174.747 0.000 . . . . . . A 309 GLY C . 34737 1 5 . 1 . 1 1 1 GLY CA C 13 45.489 0.148 . . . . . . A 309 GLY CA . 34737 1 6 . 1 . 1 1 1 GLY N N 15 108.805 0.000 . . . . . . A 309 GLY N . 34737 1 7 . 1 . 1 2 2 GLY H H 1 8.381 0.006 . . . . . . A 310 GLY H . 34737 1 8 . 1 . 1 2 2 GLY HA2 H 1 3.951 0.017 . . . . . . A 310 GLY HA2 . 34737 1 9 . 1 . 1 2 2 GLY HA3 H 1 3.951 0.017 . . . . . . A 310 GLY HA3 . 34737 1 10 . 1 . 1 2 2 GLY C C 13 174.284 0.000 . . . . . . A 310 GLY C . 34737 1 11 . 1 . 1 2 2 GLY CA C 13 45.331 0.067 . . . . . . A 310 GLY CA . 34737 1 12 . 1 . 1 2 2 GLY N N 15 108.752 0.020 . . . . . . A 310 GLY N . 34737 1 13 . 1 . 1 3 3 MHO H H 1 8.441 0.005 . . . . . . A 311 MHO H . 34737 1 14 . 1 . 1 3 3 MHO C C 13 174.835 0.000 . . . . . . A 311 MHO C . 34737 1 15 . 1 . 1 3 3 MHO N N 15 118.875 0.000 . . . . . . A 311 MHO N . 34737 1 16 . 1 . 1 3 3 MHO CA C 13 55.097 0.033 . . . . . . A 311 MHO CA . 34737 1 17 . 1 . 1 3 3 MHO CB C 13 26.909 0.022 . . . . . . A 311 MHO CB . 34737 1 18 . 1 . 1 3 3 MHO CG C 13 51.094 0.000 . . . . . . A 311 MHO CG . 34737 1 19 . 1 . 1 3 3 MHO HA H 1 4.428 0.021 . . . . . . A 311 MHO HA . 34737 1 20 . 1 . 1 3 3 MHO HB2 H 1 2.051 0.022 . . . . . . A 311 MHO HB2 . 34737 1 21 . 1 . 1 3 3 MHO HB3 H 1 1.985 0.000 . . . . . . A 311 MHO HB3 . 34737 1 22 . 1 . 1 3 3 MHO HG2 H 1 2.809 0.000 . . . . . . A 311 MHO QG . 34737 1 23 . 1 . 1 3 3 MHO HG3 H 1 2.809 0.000 . . . . . . A 311 MHO QG . 34737 1 24 . 1 . 1 4 4 ASN H H 1 8.518 0.004 . . . . . . A 312 ASN H . 34737 1 25 . 1 . 1 4 4 ASN HA H 1 4.682 0.036 . . . . . . A 312 ASN HA . 34737 1 26 . 1 . 1 4 4 ASN HB2 H 1 2.700 0.018 . . . . . . A 312 ASN HB2 . 34737 1 27 . 1 . 1 4 4 ASN HB3 H 1 2.649 0.004 . . . . . . A 312 ASN HB3 . 34737 1 28 . 1 . 1 4 4 ASN C C 13 174.852 0.000 . . . . . . A 312 ASN C . 34737 1 29 . 1 . 1 4 4 ASN CA C 13 53.596 0.322 . . . . . . A 312 ASN CA . 34737 1 30 . 1 . 1 4 4 ASN CB C 13 38.869 0.038 . . . . . . A 312 ASN CB . 34737 1 31 . 1 . 1 4 4 ASN N N 15 119.914 0.000 . . . . . . A 312 ASN N . 34737 1 32 . 1 . 1 5 5 PHE H H 1 8.362 0.005 . . . . . . A 313 PHE H . 34737 1 33 . 1 . 1 5 5 PHE HA H 1 4.607 0.022 . . . . . . A 313 PHE HA . 34737 1 34 . 1 . 1 5 5 PHE HB2 H 1 3.154 0.018 . . . . . . A 313 PHE HB2 . 34737 1 35 . 1 . 1 5 5 PHE HB3 H 1 2.993 0.012 . . . . . . A 313 PHE HB3 . 34737 1 36 . 1 . 1 5 5 PHE C C 13 176.343 0.000 . . . . . . A 313 PHE C . 34737 1 37 . 1 . 1 5 5 PHE CA C 13 57.944 0.104 . . . . . . A 313 PHE CA . 34737 1 38 . 1 . 1 5 5 PHE CB C 13 39.364 0.006 . . . . . . A 313 PHE CB . 34737 1 39 . 1 . 1 5 5 PHE N N 15 121.169 0.000 . . . . . . A 313 PHE N . 34737 1 40 . 1 . 1 6 6 GLY H H 1 8.402 0.001 . . . . . . A 314 GLY H . 34737 1 41 . 1 . 1 6 6 GLY HA2 H 1 3.862 0.016 . . . . . . A 314 GLY HA2 . 34737 1 42 . 1 . 1 6 6 GLY HA3 H 1 3.862 0.016 . . . . . . A 314 GLY HA3 . 34737 1 43 . 1 . 1 6 6 GLY C C 13 173.931 0.000 . . . . . . A 314 GLY C . 34737 1 44 . 1 . 1 6 6 GLY CA C 13 45.385 0.030 . . . . . . A 314 GLY CA . 34737 1 45 . 1 . 1 6 6 GLY N N 15 110.468 0.000 . . . . . . A 314 GLY N . 34737 1 46 . 1 . 1 7 7 ALA H H 1 8.137 0.045 . . . . . . A 315 ALA H . 34737 1 47 . 1 . 1 7 7 ALA HA H 1 4.241 0.021 . . . . . . A 315 ALA HA . 34737 1 48 . 1 . 1 7 7 ALA HB1 H 1 1.275 0.053 . . . . . . A 315 ALA HB1 . 34737 1 49 . 1 . 1 7 7 ALA HB2 H 1 1.275 0.053 . . . . . . A 315 ALA HB2 . 34737 1 50 . 1 . 1 7 7 ALA HB3 H 1 1.275 0.053 . . . . . . A 315 ALA HB3 . 34737 1 51 . 1 . 1 7 7 ALA C C 13 177.524 0.000 . . . . . . A 315 ALA C . 34737 1 52 . 1 . 1 7 7 ALA CA C 13 52.507 0.150 . . . . . . A 315 ALA CA . 34737 1 53 . 1 . 1 7 7 ALA CB C 13 19.128 0.004 . . . . . . A 315 ALA CB . 34737 1 54 . 1 . 1 7 7 ALA N N 15 123.853 0.000 . . . . . . A 315 ALA N . 34737 1 55 . 1 . 1 8 8 PHE H H 1 8.195 0.003 . . . . . . A 316 PHE H . 34737 1 56 . 1 . 1 8 8 PHE HA H 1 4.642 0.018 . . . . . . A 316 PHE HA . 34737 1 57 . 1 . 1 8 8 PHE HB2 H 1 3.178 0.015 . . . . . . A 316 PHE HB2 . 34737 1 58 . 1 . 1 8 8 PHE HB3 H 1 3.014 0.017 . . . . . . A 316 PHE HB3 . 34737 1 59 . 1 . 1 8 8 PHE C C 13 175.692 0.000 . . . . . . A 316 PHE C . 34737 1 60 . 1 . 1 8 8 PHE CA C 13 57.341 0.168 . . . . . . A 316 PHE CA . 34737 1 61 . 1 . 1 8 8 PHE CB C 13 39.505 0.015 . . . . . . A 316 PHE CB . 34737 1 62 . 1 . 1 8 8 PHE N N 15 118.760 0.000 . . . . . . A 316 PHE N . 34737 1 63 . 1 . 1 9 9 SER H H 1 8.145 0.002 . . . . . . A 317 SER H . 34737 1 64 . 1 . 1 9 9 SER HA H 1 4.442 0.011 . . . . . . A 317 SER HA . 34737 1 65 . 1 . 1 9 9 SER HB2 H 1 3.772 0.021 . . . . . . A 317 SER HB2 . 34737 1 66 . 1 . 1 9 9 SER HB3 H 1 3.772 0.021 . . . . . . A 317 SER HB3 . 34737 1 67 . 1 . 1 9 9 SER C C 13 176.588 0.000 . . . . . . A 317 SER C . 34737 1 68 . 1 . 1 9 9 SER CA C 13 57.929 0.000 . . . . . . A 317 SER CA . 34737 1 69 . 1 . 1 9 9 SER CB C 13 63.710 0.150 . . . . . . A 317 SER CB . 34737 1 70 . 1 . 1 9 9 SER N N 15 117.323 0.000 . . . . . . A 317 SER N . 34737 1 71 . 1 . 1 10 10 ILE H H 1 8.161 0.009 . . . . . . A 318 ILE H . 34737 1 72 . 1 . 1 10 10 ILE HA H 1 4.170 0.043 . . . . . . A 318 ILE HA . 34737 1 73 . 1 . 1 10 10 ILE HB H 1 1.843 0.030 . . . . . . A 318 ILE HB . 34737 1 74 . 1 . 1 10 10 ILE HG12 H 1 1.453 0.032 . . . . . . A 318 ILE HG12 . 34737 1 75 . 1 . 1 10 10 ILE HG13 H 1 1.170 0.011 . . . . . . A 318 ILE HG13 . 34737 1 76 . 1 . 1 10 10 ILE HG21 H 1 0.878 0.000 . . . . . . A 318 ILE HG21 . 34737 1 77 . 1 . 1 10 10 ILE HG22 H 1 0.878 0.000 . . . . . . A 318 ILE HG22 . 34737 1 78 . 1 . 1 10 10 ILE HG23 H 1 0.878 0.000 . . . . . . A 318 ILE HG23 . 34737 1 79 . 1 . 1 10 10 ILE HD11 H 1 0.883 0.030 . . . . . . A 318 ILE HD11 . 34737 1 80 . 1 . 1 10 10 ILE HD12 H 1 0.883 0.030 . . . . . . A 318 ILE HD12 . 34737 1 81 . 1 . 1 10 10 ILE HD13 H 1 0.883 0.030 . . . . . . A 318 ILE HD13 . 34737 1 82 . 1 . 1 10 10 ILE C C 13 175.628 0.000 . . . . . . A 318 ILE C . 34737 1 83 . 1 . 1 10 10 ILE CA C 13 60.928 0.004 . . . . . . A 318 ILE CA . 34737 1 84 . 1 . 1 10 10 ILE CB C 13 38.903 0.045 . . . . . . A 318 ILE CB . 34737 1 85 . 1 . 1 10 10 ILE CG1 C 13 27.213 0.025 . . . . . . A 318 ILE CG1 . 34737 1 86 . 1 . 1 10 10 ILE CG2 C 13 17.640 0.009 . . . . . . A 318 ILE CG2 . 34737 1 87 . 1 . 1 10 10 ILE CD1 C 13 13.356 0.005 . . . . . . A 318 ILE CD1 . 34737 1 88 . 1 . 1 10 10 ILE N N 15 122.183 0.000 . . . . . . A 318 ILE N . 34737 1 89 . 1 . 1 11 11 ASN H H 1 8.573 0.004 . . . . . . A 319 ASN H . 34737 1 90 . 1 . 1 11 11 ASN HA H 1 4.965 0.023 . . . . . . A 319 ASN HA . 34737 1 91 . 1 . 1 11 11 ASN HB2 H 1 2.822 0.007 . . . . . . A 319 ASN HB2 . 34737 1 92 . 1 . 1 11 11 ASN HB3 H 1 2.822 0.007 . . . . . . A 319 ASN HB3 . 34737 1 93 . 1 . 1 11 11 ASN C C 13 173.685 0.000 . . . . . . A 319 ASN C . 34737 1 94 . 1 . 1 11 11 ASN N N 15 123.986 0.000 . . . . . . A 319 ASN N . 34737 1 95 . 1 . 1 12 12 PRO HA H 1 4.358 0.010 . . . . . . A 320 PRO HA . 34737 1 96 . 1 . 1 12 12 PRO HB2 H 1 2.284 0.008 . . . . . . A 320 PRO HB2 . 34737 1 97 . 1 . 1 12 12 PRO HB3 H 1 1.963 0.016 . . . . . . A 320 PRO HB3 . 34737 1 98 . 1 . 1 12 12 PRO HG2 H 1 2.006 0.000 . . . . . . A 320 PRO HG2 . 34737 1 99 . 1 . 1 12 12 PRO HG3 H 1 2.006 0.000 . . . . . . A 320 PRO HG3 . 34737 1 100 . 1 . 1 12 12 PRO HD2 H 1 3.768 0.004 . . . . . . A 320 PRO HD2 . 34737 1 101 . 1 . 1 12 12 PRO HD3 H 1 3.679 0.068 . . . . . . A 320 PRO HD3 . 34737 1 102 . 1 . 1 12 12 PRO C C 13 177.435 0.000 . . . . . . A 320 PRO C . 34737 1 103 . 1 . 1 12 12 PRO CA C 13 63.935 0.029 . . . . . . A 320 PRO CA . 34737 1 104 . 1 . 1 12 12 PRO CB C 13 32.081 0.011 . . . . . . A 320 PRO CB . 34737 1 105 . 1 . 1 12 12 PRO CG C 13 27.310 0.009 . . . . . . A 320 PRO CG . 34737 1 106 . 1 . 1 12 12 PRO CD C 13 50.642 0.007 . . . . . . A 320 PRO CD . 34737 1 107 . 1 . 1 13 13 ALA H H 1 8.276 0.011 . . . . . . A 321 ALA H . 34737 1 108 . 1 . 1 13 13 ALA HA H 1 4.254 0.021 . . . . . . A 321 ALA HA . 34737 1 109 . 1 . 1 13 13 ALA HB1 H 1 1.398 0.016 . . . . . . A 321 ALA HB1 . 34737 1 110 . 1 . 1 13 13 ALA HB2 H 1 1.398 0.016 . . . . . . A 321 ALA HB2 . 34737 1 111 . 1 . 1 13 13 ALA HB3 H 1 1.398 0.016 . . . . . . A 321 ALA HB3 . 34737 1 112 . 1 . 1 13 13 ALA C C 13 178.841 0.024 . . . . . . A 321 ALA C . 34737 1 113 . 1 . 1 13 13 ALA CA C 13 53.299 0.064 . . . . . . A 321 ALA CA . 34737 1 114 . 1 . 1 13 13 ALA CB C 13 18.686 0.029 . . . . . . A 321 ALA CB . 34737 1 115 . 1 . 1 13 13 ALA N N 15 122.461 0.000 . . . . . . A 321 ALA N . 34737 1 116 . 1 . 1 14 14 MHO H H 1 8.361 0.003 . . . . . . A 322 MHO H . 34737 1 117 . 1 . 1 14 14 MHO C C 13 176.249 0.000 . . . . . . A 322 MHO C . 34737 1 118 . 1 . 1 14 14 MHO N N 15 118.412 0.000 . . . . . . A 322 MHO N . 34737 1 119 . 1 . 1 14 14 MHO CA C 13 55.924 0.026 . . . . . . A 322 MHO CA . 34737 1 120 . 1 . 1 14 14 MHO CB C 13 26.802 0.082 . . . . . . A 322 MHO CB . 34737 1 121 . 1 . 1 14 14 MHO CE C 13 32.529 0.000 . . . . . . A 322 MHO CE . 34737 1 122 . 1 . 1 14 14 MHO CG C 13 51.055 0.000 . . . . . . A 322 MHO CG . 34737 1 123 . 1 . 1 14 14 MHO HA H 1 4.415 0.023 . . . . . . A 322 MHO HA . 34737 1 124 . 1 . 1 14 14 MHO HB2 H 1 2.261 0.013 . . . . . . A 322 MHO QB . 34737 1 125 . 1 . 1 14 14 MHO HB3 H 1 2.261 0.013 . . . . . . A 322 MHO QB . 34737 1 126 . 1 . 1 14 14 MHO HG2 H 1 2.993 0.000 . . . . . . A 322 MHO HG2 . 34737 1 127 . 1 . 1 14 14 MHO HG3 H 1 2.937 0.000 . . . . . . A 322 MHO HG3 . 34737 1 128 . 1 . 1 15 15 MHO H H 1 8.540 0.003 . . . . . . A 323 MHO H . 34737 1 129 . 1 . 1 15 15 MHO C C 13 175.781 0.000 . . . . . . A 323 MHO C . 34737 1 130 . 1 . 1 15 15 MHO N N 15 120.945 0.000 . . . . . . A 323 MHO N . 34737 1 131 . 1 . 1 15 15 MHO CA C 13 56.103 0.056 . . . . . . A 323 MHO CA . 34737 1 132 . 1 . 1 15 15 MHO CB C 13 26.809 0.094 . . . . . . A 323 MHO CB . 34737 1 133 . 1 . 1 15 15 MHO CE C 13 33.668 0.000 . . . . . . A 323 MHO CE . 34737 1 134 . 1 . 1 15 15 MHO CG C 13 50.681 0.000 . . . . . . A 323 MHO CG . 34737 1 135 . 1 . 1 15 15 MHO HA H 1 4.400 0.021 . . . . . . A 323 MHO HA . 34737 1 136 . 1 . 1 15 15 MHO HG2 H 1 2.965 0.033 . . . . . . A 323 MHO HG2 . 34737 1 137 . 1 . 1 15 15 MHO HG3 H 1 2.920 0.000 . . . . . . A 323 MHO HG3 . 34737 1 138 . 1 . 1 15 15 MHO HB2 H 1 2.248 0.020 . . . . . . A 323 MHO QB . 34737 1 139 . 1 . 1 15 15 MHO HB3 H 1 2.248 0.020 . . . . . . A 323 MHO QB . 34737 1 140 . 1 . 1 15 15 MHO HE1 H 1 1.965 0.026 . . . . . . A 323 MHO QE . 34737 1 141 . 1 . 1 15 15 MHO HE2 H 1 1.965 0.026 . . . . . . A 323 MHO QE . 34737 1 142 . 1 . 1 15 15 MHO HE3 H 1 1.965 0.026 . . . . . . A 323 MHO QE . 34737 1 143 . 1 . 1 16 16 ALA H H 1 8.479 0.007 . . . . . . A 324 ALA H . 34737 1 144 . 1 . 1 16 16 ALA HA H 1 4.252 0.021 . . . . . . A 324 ALA HA . 34737 1 145 . 1 . 1 16 16 ALA HB1 H 1 1.423 0.019 . . . . . . A 324 ALA HB1 . 34737 1 146 . 1 . 1 16 16 ALA HB2 H 1 1.423 0.019 . . . . . . A 324 ALA HB2 . 34737 1 147 . 1 . 1 16 16 ALA HB3 H 1 1.423 0.019 . . . . . . A 324 ALA HB3 . 34737 1 148 . 1 . 1 16 16 ALA C C 13 178.533 0.000 . . . . . . A 324 ALA C . 34737 1 149 . 1 . 1 16 16 ALA CA C 13 53.275 0.069 . . . . . . A 324 ALA CA . 34737 1 150 . 1 . 1 16 16 ALA CB C 13 18.864 0.017 . . . . . . A 324 ALA CB . 34737 1 151 . 1 . 1 16 16 ALA N N 15 125.014 0.000 . . . . . . A 324 ALA N . 34737 1 152 . 1 . 1 17 17 ALA H H 1 8.290 0.009 . . . . . . A 325 ALA H . 34737 1 153 . 1 . 1 17 17 ALA HA H 1 4.207 0.060 . . . . . . A 325 ALA HA . 34737 1 154 . 1 . 1 17 17 ALA HB1 H 1 1.410 0.013 . . . . . . A 325 ALA HB1 . 34737 1 155 . 1 . 1 17 17 ALA HB2 H 1 1.410 0.013 . . . . . . A 325 ALA HB2 . 34737 1 156 . 1 . 1 17 17 ALA HB3 H 1 1.410 0.013 . . . . . . A 325 ALA HB3 . 34737 1 157 . 1 . 1 17 17 ALA C C 13 178.631 0.000 . . . . . . A 325 ALA C . 34737 1 158 . 1 . 1 17 17 ALA CA C 13 53.259 0.058 . . . . . . A 325 ALA CA . 34737 1 159 . 1 . 1 17 17 ALA CB C 13 18.855 0.008 . . . . . . A 325 ALA CB . 34737 1 160 . 1 . 1 17 17 ALA N N 15 123.090 0.000 . . . . . . A 325 ALA N . 34737 1 161 . 1 . 1 18 18 ALA H H 1 8.241 0.002 . . . . . . A 326 ALA H . 34737 1 162 . 1 . 1 18 18 ALA HA H 1 4.236 0.011 . . . . . . A 326 ALA HA . 34737 1 163 . 1 . 1 18 18 ALA HB1 H 1 1.435 0.021 . . . . . . A 326 ALA HB1 . 34737 1 164 . 1 . 1 18 18 ALA HB2 H 1 1.435 0.021 . . . . . . A 326 ALA HB2 . 34737 1 165 . 1 . 1 18 18 ALA HB3 H 1 1.435 0.021 . . . . . . A 326 ALA HB3 . 34737 1 166 . 1 . 1 18 18 ALA C C 13 178.819 0.000 . . . . . . A 326 ALA C . 34737 1 167 . 1 . 1 18 18 ALA CA C 13 53.304 0.000 . . . . . . A 326 ALA CA . 34737 1 168 . 1 . 1 18 18 ALA CB C 13 18.774 0.008 . . . . . . A 326 ALA CB . 34737 1 169 . 1 . 1 18 18 ALA N N 15 122.884 0.000 . . . . . . A 326 ALA N . 34737 1 170 . 1 . 1 19 19 GLN H H 1 8.245 0.003 . . . . . . A 327 GLN H . 34737 1 171 . 1 . 1 19 19 GLN HA H 1 4.229 0.056 . . . . . . A 327 GLN HA . 34737 1 172 . 1 . 1 19 19 GLN HB2 H 1 2.070 0.015 . . . . . . A 327 GLN HB2 . 34737 1 173 . 1 . 1 19 19 GLN HB3 H 1 2.070 0.015 . . . . . . A 327 GLN HB3 . 34737 1 174 . 1 . 1 19 19 GLN HG2 H 1 2.372 0.001 . . . . . . A 327 GLN HG2 . 34737 1 175 . 1 . 1 19 19 GLN HG3 H 1 2.372 0.001 . . . . . . A 327 GLN HG3 . 34737 1 176 . 1 . 1 19 19 GLN C C 13 176.789 0.000 . . . . . . A 327 GLN C . 34737 1 177 . 1 . 1 19 19 GLN CA C 13 56.579 0.054 . . . . . . A 327 GLN CA . 34737 1 178 . 1 . 1 19 19 GLN CB C 13 29.135 0.023 . . . . . . A 327 GLN CB . 34737 1 179 . 1 . 1 19 19 GLN CG C 13 33.796 0.066 . . . . . . A 327 GLN CG . 34737 1 180 . 1 . 1 19 19 GLN N N 15 118.977 0.000 . . . . . . A 327 GLN N . 34737 1 181 . 1 . 1 20 20 ALA H H 1 8.246 0.003 . . . . . . A 328 ALA H . 34737 1 182 . 1 . 1 20 20 ALA HA H 1 4.208 0.017 . . . . . . A 328 ALA HA . 34737 1 183 . 1 . 1 20 20 ALA HB1 H 1 1.387 0.000 . . . . . . A 328 ALA HB1 . 34737 1 184 . 1 . 1 20 20 ALA HB2 H 1 1.387 0.000 . . . . . . A 328 ALA HB2 . 34737 1 185 . 1 . 1 20 20 ALA HB3 H 1 1.387 0.000 . . . . . . A 328 ALA HB3 . 34737 1 186 . 1 . 1 20 20 ALA C C 13 178.433 0.000 . . . . . . A 328 ALA C . 34737 1 187 . 1 . 1 20 20 ALA CA C 13 53.313 0.026 . . . . . . A 328 ALA CA . 34737 1 188 . 1 . 1 20 20 ALA CB C 13 18.748 0.036 . . . . . . A 328 ALA CB . 34737 1 189 . 1 . 1 20 20 ALA N N 15 124.327 0.000 . . . . . . A 328 ALA N . 34737 1 190 . 1 . 1 21 21 ALA H H 1 8.118 0.004 . . . . . . A 329 ALA H . 34737 1 191 . 1 . 1 21 21 ALA HA H 1 4.233 0.012 . . . . . . A 329 ALA HA . 34737 1 192 . 1 . 1 21 21 ALA HB1 H 1 1.405 0.019 . . . . . . A 329 ALA HB1 . 34737 1 193 . 1 . 1 21 21 ALA HB2 H 1 1.405 0.019 . . . . . . A 329 ALA HB2 . 34737 1 194 . 1 . 1 21 21 ALA HB3 H 1 1.405 0.019 . . . . . . A 329 ALA HB3 . 34737 1 195 . 1 . 1 21 21 ALA C C 13 178.483 0.000 . . . . . . A 329 ALA C . 34737 1 196 . 1 . 1 21 21 ALA CA C 13 52.983 0.019 . . . . . . A 329 ALA CA . 34737 1 197 . 1 . 1 21 21 ALA CB C 13 18.752 0.040 . . . . . . A 329 ALA CB . 34737 1 198 . 1 . 1 21 21 ALA N N 15 122.039 0.000 . . . . . . A 329 ALA N . 34737 1 199 . 1 . 1 22 22 LEU H H 1 8.017 0.015 . . . . . . A 330 LEU H . 34737 1 200 . 1 . 1 22 22 LEU HA H 1 4.243 0.047 . . . . . . A 330 LEU HA . 34737 1 201 . 1 . 1 22 22 LEU HB2 H 1 1.680 0.000 . . . . . . A 330 LEU HB2 . 34737 1 202 . 1 . 1 22 22 LEU HB3 H 1 1.634 0.016 . . . . . . A 330 LEU HB3 . 34737 1 203 . 1 . 1 22 22 LEU HG H 1 1.557 0.000 . . . . . . A 330 LEU HG . 34737 1 204 . 1 . 1 22 22 LEU HD11 H 1 0.872 0.013 . . . . . . A 330 LEU HD11 . 34737 1 205 . 1 . 1 22 22 LEU HD12 H 1 0.872 0.013 . . . . . . A 330 LEU HD12 . 34737 1 206 . 1 . 1 22 22 LEU HD13 H 1 0.872 0.013 . . . . . . A 330 LEU HD13 . 34737 1 207 . 1 . 1 22 22 LEU C C 13 177.981 0.000 . . . . . . A 330 LEU C . 34737 1 208 . 1 . 1 22 22 LEU CA C 13 55.772 0.080 . . . . . . A 330 LEU CA . 34737 1 209 . 1 . 1 22 22 LEU CB C 13 42.191 0.010 . . . . . . A 330 LEU CB . 34737 1 210 . 1 . 1 22 22 LEU CG C 13 26.793 0.000 . . . . . . A 330 LEU CG . 34737 1 211 . 1 . 1 22 22 LEU CD1 C 13 24.579 0.000 . . . . . . A 330 LEU CD1 . 34737 1 212 . 1 . 1 22 22 LEU N N 15 120.563 0.000 . . . . . . A 330 LEU N . 34737 1 213 . 1 . 1 23 23 GLN H H 1 8.216 0.005 . . . . . . A 331 GLN H . 34737 1 214 . 1 . 1 23 23 GLN HA H 1 4.156 0.018 . . . . . . A 331 GLN HA . 34737 1 215 . 1 . 1 23 23 GLN HB2 H 1 2.038 0.044 . . . . . . A 331 GLN HB2 . 34737 1 216 . 1 . 1 23 23 GLN HB3 H 1 1.954 0.008 . . . . . . A 331 GLN HB3 . 34737 1 217 . 1 . 1 23 23 GLN HG2 H 1 2.297 0.008 . . . . . . A 331 GLN HG2 . 34737 1 218 . 1 . 1 23 23 GLN HG3 H 1 2.297 0.008 . . . . . . A 331 GLN HG3 . 34737 1 219 . 1 . 1 23 23 GLN C C 13 176.582 0.000 . . . . . . A 331 GLN C . 34737 1 220 . 1 . 1 23 23 GLN CA C 13 56.186 0.029 . . . . . . A 331 GLN CA . 34737 1 221 . 1 . 1 23 23 GLN CB C 13 29.120 0.007 . . . . . . A 331 GLN CB . 34737 1 222 . 1 . 1 23 23 GLN CG C 13 33.647 0.005 . . . . . . A 331 GLN CG . 34737 1 223 . 1 . 1 23 23 GLN N N 15 120.120 0.000 . . . . . . A 331 GLN N . 34737 1 224 . 1 . 1 24 24 SER H H 1 8.279 0.004 . . . . . . A 332 SER H . 34737 1 225 . 1 . 1 24 24 SER HA H 1 4.407 0.013 . . . . . . A 332 SER HA . 34737 1 226 . 1 . 1 24 24 SER HB2 H 1 3.820 0.029 . . . . . . A 332 SER HB2 . 34737 1 227 . 1 . 1 24 24 SER HB3 H 1 3.820 0.029 . . . . . . A 332 SER HB3 . 34737 1 228 . 1 . 1 24 24 SER C C 13 174.944 0.000 . . . . . . A 332 SER C . 34737 1 229 . 1 . 1 24 24 SER CA C 13 58.790 0.067 . . . . . . A 332 SER CA . 34737 1 230 . 1 . 1 24 24 SER CB C 13 63.561 0.036 . . . . . . A 332 SER CB . 34737 1 231 . 1 . 1 24 24 SER N N 15 116.337 0.000 . . . . . . A 332 SER N . 34737 1 232 . 1 . 1 25 25 SER H H 1 8.246 0.003 . . . . . . A 333 SER H . 34737 1 233 . 1 . 1 25 25 SER HA H 1 4.438 0.021 . . . . . . A 333 SER HA . 34737 1 234 . 1 . 1 25 25 SER HB2 H 1 3.825 0.009 . . . . . . A 333 SER HB2 . 34737 1 235 . 1 . 1 25 25 SER HB3 H 1 3.825 0.009 . . . . . . A 333 SER HB3 . 34737 1 236 . 1 . 1 25 25 SER C C 13 174.702 0.000 . . . . . . A 333 SER C . 34737 1 237 . 1 . 1 25 25 SER CA C 13 58.770 0.006 . . . . . . A 333 SER CA . 34737 1 238 . 1 . 1 25 25 SER CB C 13 63.573 0.028 . . . . . . A 333 SER CB . 34737 1 239 . 1 . 1 25 25 SER N N 15 117.405 0.000 . . . . . . A 333 SER N . 34737 1 240 . 1 . 1 26 26 TRP H H 1 8.145 0.011 . . . . . . A 334 TRP H . 34737 1 241 . 1 . 1 26 26 TRP HA H 1 4.656 0.024 . . . . . . A 334 TRP HA . 34737 1 242 . 1 . 1 26 26 TRP HB2 H 1 3.302 0.018 . . . . . . A 334 TRP HB2 . 34737 1 243 . 1 . 1 26 26 TRP HB3 H 1 3.144 0.037 . . . . . . A 334 TRP HB3 . 34737 1 244 . 1 . 1 26 26 TRP HD1 H 1 7.196 0.000 . . . . . . A 334 TRP HD1 . 34737 1 245 . 1 . 1 26 26 TRP C C 13 177.171 0.000 . . . . . . A 334 TRP C . 34737 1 246 . 1 . 1 26 26 TRP CA C 13 57.750 0.004 . . . . . . A 334 TRP CA . 34737 1 247 . 1 . 1 26 26 TRP CB C 13 29.601 0.015 . . . . . . A 334 TRP CB . 34737 1 248 . 1 . 1 26 26 TRP N N 15 122.840 0.000 . . . . . . A 334 TRP N . 34737 1 249 . 1 . 1 27 27 GLY H H 1 8.295 0.004 . . . . . . A 335 GLY H . 34737 1 250 . 1 . 1 27 27 GLY HA2 H 1 3.876 0.019 . . . . . . A 335 GLY HA2 . 34737 1 251 . 1 . 1 27 27 GLY HA3 H 1 3.876 0.019 . . . . . . A 335 GLY HA3 . 34737 1 252 . 1 . 1 27 27 GLY C C 13 174.433 0.000 . . . . . . A 335 GLY C . 34737 1 253 . 1 . 1 27 27 GLY CA C 13 45.531 0.019 . . . . . . A 335 GLY CA . 34737 1 254 . 1 . 1 27 27 GLY N N 15 109.801 0.000 . . . . . . A 335 GLY N . 34737 1 255 . 1 . 1 28 28 MHO H H 1 8.295 0.006 . . . . . . A 336 MHO H . 34737 1 256 . 1 . 1 28 28 MHO C C 13 175.704 0.000 . . . . . . A 336 MHO C . 34737 1 257 . 1 . 1 28 28 MHO N N 15 118.692 0.000 . . . . . . A 336 MHO N . 34737 1 258 . 1 . 1 28 28 MHO CA C 13 55.431 0.023 . . . . . . A 336 MHO CA . 34737 1 259 . 1 . 1 28 28 MHO CB C 13 26.739 0.019 . . . . . . A 336 MHO CB . 34737 1 260 . 1 . 1 28 28 MHO CG C 13 51.133 0.000 . . . . . . A 336 MHO CG . 34737 1 261 . 1 . 1 28 28 MHO HA H 1 4.483 0.036 . . . . . . A 336 MHO HA . 34737 1 262 . 1 . 1 28 28 MHO HB2 H 1 2.266 0.008 . . . . . . A 336 MHO HB2 . 34737 1 263 . 1 . 1 28 28 MHO HB3 H 1 2.150 0.016 . . . . . . A 336 MHO HB3 . 34737 1 264 . 1 . 1 28 28 MHO HG2 H 1 2.902 0.000 . . . . . . A 336 MHO QG . 34737 1 265 . 1 . 1 28 28 MHO HG3 H 1 2.902 0.000 . . . . . . A 336 MHO QG . 34737 1 266 . 1 . 1 29 29 MHO H H 1 8.609 0.100 . . . . . . A 337 MHO H . 34737 1 267 . 1 . 1 29 29 MHO C C 13 175.882 0.000 . . . . . . A 337 MHO C . 34737 1 268 . 1 . 1 29 29 MHO N N 15 119.951 0.000 . . . . . . A 337 MHO N . 34737 1 269 . 1 . 1 29 29 MHO CA C 13 55.850 0.100 . . . . . . A 337 MHO CA . 34737 1 270 . 1 . 1 29 29 MHO CB C 13 26.749 0.010 . . . . . . A 337 MHO CB . 34737 1 271 . 1 . 1 29 29 MHO CE C 13 33.497 0.000 . . . . . . A 337 MHO CE . 34737 1 272 . 1 . 1 29 29 MHO CG C 13 51.115 0.000 . . . . . . A 337 MHO CG . 34737 1 273 . 1 . 1 29 29 MHO HA H 1 4.436 0.067 . . . . . . A 337 MHO HA . 34737 1 274 . 1 . 1 29 29 MHO HB2 H 1 2.273 0.022 . . . . . . A 337 MHO HB2 . 34737 1 275 . 1 . 1 29 29 MHO HB3 H 1 2.184 0.035 . . . . . . A 337 MHO HB3 . 34737 1 276 . 1 . 1 29 29 MHO HG2 H 1 2.974 0.063 . . . . . . A 337 MHO QG . 34737 1 277 . 1 . 1 29 29 MHO HG3 H 1 2.974 0.063 . . . . . . A 337 MHO QG . 34737 1 278 . 1 . 1 29 29 MHO HE1 H 1 1.975 0.000 . . . . . . A 337 MHO QE . 34737 1 279 . 1 . 1 29 29 MHO HE2 H 1 1.975 0.000 . . . . . . A 337 MHO QE . 34737 1 280 . 1 . 1 29 29 MHO HE3 H 1 1.975 0.000 . . . . . . A 337 MHO QE . 34737 1 281 . 1 . 1 30 30 GLY H H 1 8.505 0.004 . . . . . . A 338 GLY H . 34737 1 282 . 1 . 1 30 30 GLY HA2 H 1 3.950 0.024 . . . . . . A 338 GLY HA2 . 34737 1 283 . 1 . 1 30 30 GLY HA3 H 1 3.950 0.024 . . . . . . A 338 GLY HA3 . 34737 1 284 . 1 . 1 30 30 GLY C C 13 174.070 0.000 . . . . . . A 338 GLY C . 34737 1 285 . 1 . 1 30 30 GLY CA C 13 45.437 0.083 . . . . . . A 338 GLY CA . 34737 1 286 . 1 . 1 30 30 GLY N N 15 109.791 0.000 . . . . . . A 338 GLY N . 34737 1 287 . 1 . 1 31 31 MHO H H 1 8.381 0.006 . . . . . . A 339 MHO H . 34737 1 288 . 1 . 1 31 31 MHO C C 13 175.531 0.000 . . . . . . A 339 MHO C . 34737 1 289 . 1 . 1 31 31 MHO N N 15 119.047 0.000 . . . . . . A 339 MHO N . 34737 1 290 . 1 . 1 31 31 MHO CA C 13 55.356 0.067 . . . . . . A 339 MHO CA . 34737 1 291 . 1 . 1 31 31 MHO CB C 13 26.885 0.041 . . . . . . A 339 MHO CB . 34737 1 292 . 1 . 1 31 31 MHO CG C 13 51.032 0.000 . . . . . . A 339 MHO CG . 34737 1 293 . 1 . 1 31 31 MHO HA H 1 4.445 0.024 . . . . . . A 339 MHO HA . 34737 1 294 . 1 . 1 31 31 MHO HB2 H 1 2.162 0.023 . . . . . . A 339 MHO HB2 . 34737 1 295 . 1 . 1 31 31 MHO HB3 H 1 2.106 0.013 . . . . . . A 339 MHO HB3 . 34737 1 296 . 1 . 1 31 31 MHO HG2 H 1 2.896 0.035 . . . . . . A 339 MHO QG . 34737 1 297 . 1 . 1 31 31 MHO HG3 H 1 2.896 0.035 . . . . . . A 339 MHO QG . 34737 1 298 . 1 . 1 32 32 LEU H H 1 8.417 0.003 . . . . . . A 340 LEU H . 34737 1 299 . 1 . 1 32 32 LEU HA H 1 4.321 0.029 . . . . . . A 340 LEU HA . 34737 1 300 . 1 . 1 32 32 LEU HB2 H 1 1.615 0.021 . . . . . . A 340 LEU HB2 . 34737 1 301 . 1 . 1 32 32 LEU HB3 H 1 1.615 0.021 . . . . . . A 340 LEU HB3 . 34737 1 302 . 1 . 1 32 32 LEU HG H 1 1.554 0.071 . . . . . . A 340 LEU HG . 34737 1 303 . 1 . 1 32 32 LEU HD11 H 1 0.873 0.010 . . . . . . A 340 LEU HD11 . 34737 1 304 . 1 . 1 32 32 LEU HD12 H 1 0.873 0.010 . . . . . . A 340 LEU HD12 . 34737 1 305 . 1 . 1 32 32 LEU HD13 H 1 0.873 0.010 . . . . . . A 340 LEU HD13 . 34737 1 306 . 1 . 1 32 32 LEU C C 13 177.493 0.000 . . . . . . A 340 LEU C . 34737 1 307 . 1 . 1 32 32 LEU CA C 13 55.391 0.073 . . . . . . A 340 LEU CA . 34737 1 308 . 1 . 1 32 32 LEU CB C 13 42.317 0.024 . . . . . . A 340 LEU CB . 34737 1 309 . 1 . 1 32 32 LEU CG C 13 26.863 0.063 . . . . . . A 340 LEU CG . 34737 1 310 . 1 . 1 32 32 LEU CD1 C 13 24.876 0.000 . . . . . . A 340 LEU CD1 . 34737 1 311 . 1 . 1 32 32 LEU N N 15 123.580 0.000 . . . . . . A 340 LEU N . 34737 1 312 . 1 . 1 33 33 ALA H H 1 8.435 0.012 . . . . . . A 341 ALA H . 34737 1 313 . 1 . 1 33 33 ALA HA H 1 4.265 0.019 . . . . . . A 341 ALA HA . 34737 1 314 . 1 . 1 33 33 ALA HB1 H 1 1.397 0.020 . . . . . . A 341 ALA HB1 . 34737 1 315 . 1 . 1 33 33 ALA HB2 H 1 1.397 0.020 . . . . . . A 341 ALA HB2 . 34737 1 316 . 1 . 1 33 33 ALA HB3 H 1 1.397 0.020 . . . . . . A 341 ALA HB3 . 34737 1 317 . 1 . 1 33 33 ALA C C 13 178.095 0.000 . . . . . . A 341 ALA C . 34737 1 318 . 1 . 1 33 33 ALA CA C 13 52.819 0.038 . . . . . . A 341 ALA CA . 34737 1 319 . 1 . 1 33 33 ALA CB C 13 19.069 0.008 . . . . . . A 341 ALA CB . 34737 1 320 . 1 . 1 33 33 ALA N N 15 125.020 0.001 . . . . . . A 341 ALA N . 34737 1 321 . 1 . 1 34 34 SER H H 1 8.263 0.008 . . . . . . A 342 SER H . 34737 1 322 . 1 . 1 34 34 SER HA H 1 4.371 0.034 . . . . . . A 342 SER HA . 34737 1 323 . 1 . 1 34 34 SER HB2 H 1 3.889 0.035 . . . . . . A 342 SER HB2 . 34737 1 324 . 1 . 1 34 34 SER HB3 H 1 3.889 0.035 . . . . . . A 342 SER HB3 . 34737 1 325 . 1 . 1 34 34 SER C C 13 174.907 0.000 . . . . . . A 342 SER C . 34737 1 326 . 1 . 1 34 34 SER CA C 13 58.443 0.029 . . . . . . A 342 SER CA . 34737 1 327 . 1 . 1 34 34 SER CB C 13 63.591 0.023 . . . . . . A 342 SER CB . 34737 1 328 . 1 . 1 34 34 SER N N 15 114.486 0.000 . . . . . . A 342 SER N . 34737 1 329 . 1 . 1 35 35 GLN H H 1 8.373 0.042 . . . . . . A 343 GLN H . 34737 1 330 . 1 . 1 35 35 GLN HA H 1 4.334 0.029 . . . . . . A 343 GLN HA . 34737 1 331 . 1 . 1 35 35 GLN HB2 H 1 2.136 0.025 . . . . . . A 343 GLN HB2 . 34737 1 332 . 1 . 1 35 35 GLN HB3 H 1 1.978 0.015 . . . . . . A 343 GLN HB3 . 34737 1 333 . 1 . 1 35 35 GLN HG2 H 1 2.344 0.021 . . . . . . A 343 GLN HG2 . 34737 1 334 . 1 . 1 35 35 GLN HG3 H 1 2.344 0.021 . . . . . . A 343 GLN HG3 . 34737 1 335 . 1 . 1 35 35 GLN C C 13 176.133 0.000 . . . . . . A 343 GLN C . 34737 1 336 . 1 . 1 35 35 GLN CA C 13 55.951 0.016 . . . . . . A 343 GLN CA . 34737 1 337 . 1 . 1 35 35 GLN CB C 13 29.417 0.041 . . . . . . A 343 GLN CB . 34737 1 338 . 1 . 1 35 35 GLN CG C 13 33.885 0.000 . . . . . . A 343 GLN CG . 34737 1 339 . 1 . 1 35 35 GLN N N 15 121.889 0.000 . . . . . . A 343 GLN N . 34737 1 340 . 1 . 1 36 36 GLN H H 1 8.389 0.007 . . . . . . A 344 GLN H . 34737 1 341 . 1 . 1 36 36 GLN HA H 1 4.305 0.023 . . . . . . A 344 GLN HA . 34737 1 342 . 1 . 1 36 36 GLN HB2 H 1 2.099 0.028 . . . . . . A 344 GLN HB2 . 34737 1 343 . 1 . 1 36 36 GLN HB3 H 1 1.976 0.027 . . . . . . A 344 GLN HB3 . 34737 1 344 . 1 . 1 36 36 GLN HG2 H 1 2.346 0.015 . . . . . . A 344 GLN HG2 . 34737 1 345 . 1 . 1 36 36 GLN HG3 H 1 2.346 0.015 . . . . . . A 344 GLN HG3 . 34737 1 346 . 1 . 1 36 36 GLN C C 13 175.859 0.000 . . . . . . A 344 GLN C . 34737 1 347 . 1 . 1 36 36 GLN CA C 13 55.932 0.017 . . . . . . A 344 GLN CA . 34737 1 348 . 1 . 1 36 36 GLN CB C 13 29.401 0.007 . . . . . . A 344 GLN CB . 34737 1 349 . 1 . 1 36 36 GLN CG C 13 33.781 0.000 . . . . . . A 344 GLN CG . 34737 1 350 . 1 . 1 36 36 GLN N N 15 120.878 0.000 . . . . . . A 344 GLN N . 34737 1 351 . 1 . 1 37 37 ASN H H 1 8.544 0.003 . . . . . . A 345 ASN H . 34737 1 352 . 1 . 1 37 37 ASN HA H 1 4.694 0.027 . . . . . . A 345 ASN HA . 34737 1 353 . 1 . 1 37 37 ASN HB2 H 1 2.828 0.017 . . . . . . A 345 ASN HB2 . 34737 1 354 . 1 . 1 37 37 ASN HB3 H 1 2.738 0.053 . . . . . . A 345 ASN HB3 . 34737 1 355 . 1 . 1 37 37 ASN C C 13 175.284 0.000 . . . . . . A 345 ASN C . 34737 1 356 . 1 . 1 37 37 ASN CA C 13 53.611 0.234 . . . . . . A 345 ASN CA . 34737 1 357 . 1 . 1 37 37 ASN CB C 13 38.853 0.016 . . . . . . A 345 ASN CB . 34737 1 358 . 1 . 1 37 37 ASN N N 15 119.701 0.000 . . . . . . A 345 ASN N . 34737 1 359 . 1 . 1 38 38 GLN H H 1 8.486 0.001 . . . . . . A 346 GLN H . 34737 1 360 . 1 . 1 38 38 GLN HA H 1 4.377 0.017 . . . . . . A 346 GLN HA . 34737 1 361 . 1 . 1 38 38 GLN HB2 H 1 2.139 0.001 . . . . . . A 346 GLN HB2 . 34737 1 362 . 1 . 1 38 38 GLN HB3 H 1 1.998 0.032 . . . . . . A 346 GLN HB3 . 34737 1 363 . 1 . 1 38 38 GLN HG2 H 1 2.345 0.006 . . . . . . A 346 GLN HG2 . 34737 1 364 . 1 . 1 38 38 GLN HG3 H 1 2.345 0.006 . . . . . . A 346 GLN HG3 . 34737 1 365 . 1 . 1 38 38 GLN C C 13 176.071 0.000 . . . . . . A 346 GLN C . 34737 1 366 . 1 . 1 38 38 GLN CA C 13 55.929 0.001 . . . . . . A 346 GLN CA . 34737 1 367 . 1 . 1 38 38 GLN CB C 13 29.434 0.001 . . . . . . A 346 GLN CB . 34737 1 368 . 1 . 1 38 38 GLN CG C 13 33.746 0.000 . . . . . . A 346 GLN CG . 34737 1 369 . 1 . 1 38 38 GLN N N 15 121.016 0.000 . . . . . . A 346 GLN N . 34737 1 370 . 1 . 1 39 39 SER H H 1 8.474 0.006 . . . . . . A 347 SER H . 34737 1 371 . 1 . 1 39 39 SER HA H 1 4.524 0.035 . . . . . . A 347 SER HA . 34737 1 372 . 1 . 1 39 39 SER HB2 H 1 3.858 0.000 . . . . . . A 347 SER HB2 . 34737 1 373 . 1 . 1 39 39 SER HB3 H 1 3.858 0.000 . . . . . . A 347 SER HB3 . 34737 1 374 . 1 . 1 39 39 SER C C 13 174.565 0.000 . . . . . . A 347 SER C . 34737 1 375 . 1 . 1 39 39 SER CA C 13 58.736 0.424 . . . . . . A 347 SER CA . 34737 1 376 . 1 . 1 39 39 SER CB C 13 63.978 0.055 . . . . . . A 347 SER CB . 34737 1 377 . 1 . 1 39 39 SER N N 15 117.172 0.000 . . . . . . A 347 SER N . 34737 1 378 . 1 . 1 40 40 GLY H H 1 8.296 0.005 . . . . . . A 348 GLY H . 34737 1 379 . 1 . 1 40 40 GLY HA2 H 1 4.113 0.004 . . . . . . A 348 GLY HA2 . 34737 1 380 . 1 . 1 40 40 GLY HA3 H 1 4.113 0.004 . . . . . . A 348 GLY HA3 . 34737 1 381 . 1 . 1 40 40 GLY CA C 13 44.624 0.000 . . . . . . A 348 GLY CA . 34737 1 382 . 1 . 1 40 40 GLY N N 15 110.952 0.000 . . . . . . A 348 GLY N . 34737 1 383 . 1 . 1 41 41 PRO HA H 1 4.370 0.031 . . . . . . A 349 PRO HA . 34737 1 384 . 1 . 1 41 41 PRO HB2 H 1 2.277 0.007 . . . . . . A 349 PRO HB2 . 34737 1 385 . 1 . 1 41 41 PRO HB3 H 1 1.959 0.015 . . . . . . A 349 PRO HB3 . 34737 1 386 . 1 . 1 41 41 PRO HD2 H 1 3.765 0.000 . . . . . . A 349 PRO HD2 . 34737 1 387 . 1 . 1 41 41 PRO CA C 13 63.415 0.007 . . . . . . A 349 PRO CA . 34737 1 388 . 1 . 1 41 41 PRO CB C 13 32.398 0.005 . . . . . . A 349 PRO CB . 34737 1 389 . 1 . 1 42 42 SER H H 1 8.567 0.002 . . . . . . A 350 SER H . 34737 1 390 . 1 . 1 42 42 SER N N 15 116.173 0.000 . . . . . . A 350 SER N . 34737 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 34737 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _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 3 # Number of peaks 76 #FORMAT cyana3D #INAME 1 H #INAME 2 C #INAME 3 H #CYANAFORMAT HCH 1 4.978 53.357 4.275 1 U 4.55e+05 0 e 0 81 96 99 0 2 1.402 53.357 4.248 1 U 5.31e+05 0 e 0 137 133 136 0 3 8.284 52.656 4.261 1 U 7.5e+05 0 e 0 45 43 46 0 4 3.013 39.490 3.188 1 U 2.12e+06 0 e 0 55 51 54 0 5 3.183 39.490 3.012 1 U 2.39e+06 0 e 0 54 51 55 0 6 4.235 19.056 1.390 1 U 4.65e+05 0 e 0 271 269 272 0 7 2.141 33.730 2.373 1 U 1.04e+06 0 e 0 315 149 153 0 8 2.103 33.652 2.307 1 U 5.03e+05 0 e 0 187 184 189 0 9 1.454 27.242 1.172 1 U 1.1e+06 0 e 0 74 68 75 0 10 1.188 27.242 1.443 1 U 1.04e+06 0 e 0 75 68 74 0 11 2.937 55.450 4.451 1 U 2.83e+05 0 e 0 254 247 251 0 12 2.272 55.120 4.448 1 U 4.2e+05 0 e 0 0 12 16 0 13 2.216 26.930 2.029 1 U 9.65e+05 0 e 0 0 13 17 0 14 3.765 26.930 1.991 1 U 1.66e+05 0 e 0 92 115 121 0 15 2.682 53.790 4.660 1 U 2.87e+05 0 e 0 26 22 25 0 16 4.751 52.530 4.258 1 U 2.59e+05 0 e 0 25 43 46 0 17 3.196 57.460 4.632 1 U 1.85e+05 0 e 0 54 50 53 0 18 4.427 63.500 3.761 1 U 1.46e+05 0 e 0 61 59 62 0 19 8.159 60.930 4.145 1 U 1.29e+05 0 e 0 70 65 71 0 20 0.910 60.930 4.143 1 U 2.2e+05 0 e 0 73 65 71 0 21 1.789 60.930 4.139 1 U 1.03e+05 0 e 0 72 65 71 0 22 0.893 38.880 1.831 1 U 2.57e+05 0 e 0 73 66 72 0 23 1.454 38.880 1.835 1 U 9.86e+04 0 e 0 74 66 72 0 24 4.133 38.880 1.835 1 U 1e+05 0 e 0 71 66 72 0 25 0.903 27.200 1.443 1 U 1.14e+05 0 e 0 73 68 74 0 26 0.932 27.200 1.172 1 U 2.19e+05 0 e 0 73 68 75 0 27 1.867 17.650 0.878 1 U 2.06e+05 0 e 0 72 69 76 0 28 1.164 13.360 0.858 1 U 2.24e+05 0 e 0 75 67 73 0 29 1.513 13.360 0.858 1 U 1.39e+05 0 e 0 74 67 73 0 30 1.974 63.920 4.364 1 U 3.06e+05 0 e 0 91 85 89 0 31 2.273 63.920 4.361 1 U 2.5e+05 0 e 0 90 85 89 0 32 8.211 63.920 4.371 1 U 1.41e+05 0 e 0 0 85 89 0 33 4.993 50.650 3.746 1 U 2.26e+05 0 e 0 81 87 93 0 34 2.280 32.080 1.949 1 U 6.43e+05 0 e 0 90 86 91 0 35 1.981 32.080 2.293 1 U 6.73e+05 0 e 0 91 86 90 0 36 3.764 32.080 1.949 1 U 7.69e+04 0 e 0 92 86 91 0 37 4.361 32.080 2.283 1 U 1.17e+05 0 e 0 89 86 90 0 38 4.354 32.080 1.949 1 U 6.89e+04 0 e 0 89 86 91 0 39 3.771 27.320 2.006 1 U 1.24e+05 0 e 0 92 88 94 0 40 1.412 53.320 4.249 1 U 3.76e+05 0 e 0 100 96 99 0 41 4.210 18.680 1.390 1 U 2.95e+05 0 e 0 99 97 100 0 42 8.243 18.680 1.387 1 U 2.86e+05 0 e 0 98 97 100 0 43 2.251 55.950 4.444 1 U 2.17e+05 0 e 0 236 230 235 0 44 2.947 55.950 4.440 1 U 2.65e+05 0 e 0 239 230 235 0 45 8.243 55.950 4.440 1 U 3.75e+05 0 e 0 98 103 108 0 46 2.920 26.870 2.257 1 U 8.31e+04 0 e 0 123 115 120 0 47 4.449 26.870 2.264 1 U 1.11e+05 0 e 0 108 104 109 0 48 8.261 53.250 4.258 1 U 6.97e+05 0 e 0 135 133 136 0 49 4.306 29.130 2.084 1 U 4.39e+04 0 e 0 151 148 152 0 50 0.879 55.820 4.147 1 U 1.06e+05 0 e 0 178 170 175 0 51 0.885 42.200 1.626 1 U 9.62e+04 0 e 0 178 171 177 0 52 4.312 42.200 1.623 1 U 7.03e+04 0 e 0 175 171 177 0 53 4.363 26.800 1.626 1 U 6.94e+04 0 e 0 262 260 265 0 54 2.287 29.130 1.979 1 U 3.35e+05 0 e 0 189 183 187 0 55 4.425 63.511 3.795 1 U 1.35e+05 0 e 0 195 193 196 0 56 2.899 26.845 2.148 1 U 1.26e+05 0 e 0 254 248 252 0 57 4.413 26.845 2.144 1 U 1.24e+05 0 e 0 251 248 252 0 58 1.808 55.430 4.277 1 U 2.25e+05 0 e 0 0 257 262 0 59 2.364 42.340 1.621 1 U 9.13e+04 0 e 0 0 258 263 0 60 8.454 19.070 1.390 1 U 8.36e+04 0 e 0 270 269 272 0 61 1.200 58.470 4.411 1 U 2.92e+05 0 e 0 0 275 278 0 62 8.208 55.960 4.327 1 U 2.19e+05 0 e 0 285 282 286 0 63 2.323 29.440 1.970 1 U 2.91e+05 0 e 0 289 283 288 0 64 4.326 29.440 1.973 1 U 4.38e+04 0 e 0 286 283 288 0 65 4.305 29.440 2.116 1 U 3.44e+04 0 e 0 286 283 287 0 66 8.381 55.950 4.297 1 U 2.82e+05 0 e 0 295 292 296 0 67 2.674 38.860 2.845 1 U 8.63e+05 0 e 0 307 303 306 0 68 2.269 63.420 4.360 1 U 2.5e+05 0 e 0 333 330 332 0 69 1.962 63.420 4.360 1 U 3.06e+05 0 e 0 334 330 332 0 70 1.989 32.400 2.281 1 U 7.33e+05 0 e 0 334 331 333 0 71 2.286 32.400 1.946 1 U 6.33e+05 0 e 0 333 331 334 0 72 4.364 32.400 2.281 1 U 1.17e+05 0 e 0 332 331 333 0 73 4.337 32.400 1.949 1 U 5.42e+04 0 e 0 332 331 334 0 74 3.765 32.400 1.949 1 U 7.69e+04 0 e 0 335 331 334 0 75 2.653 53.790 4.656 1 U 2.61e+05 0 e 0 27 22 25 0 76 1.346 52.656 4.265 1 U 7.23e+05 0 e 0 47 43 46 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 2 . 10.9 ppm . . . 4.7 . . 34737 1 2 . . N 15 HN 3 . 21 ppm . . . 117.5 . . 34737 1 3 . . H 1 HN 2 . 10.9 ppm . . . 4.7 . . 34737 1 stop_ save_