data_51144 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51144 _Entry.Title ; RNA modifications stabilize the tertiary structure of tRNAfMet by locally increasing conformational dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-16 _Entry.Accession_date 2021-10-16 _Entry.Last_release_date 2021-10-18 _Entry.Original_release_date 2021-10-18 _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 _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 Thomas Biedenbander . . . 0000-0001-6136-4519 51144 2 Vanessa 'de Jesus' . . . 0000-0002-7247-1755 51144 3 Martina Schmidt-Dengler . . . . 51144 4 Mark Helm . . . 0000-0002-0154-0928 51144 5 Bjoern Corzilius . . . 0000-0003-3937-9137 51144 6 Boris Fuertig . . . 0000-0001-6443-7656 51144 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . ; Institute of Organic Chemistry and Chemical Biology and Center for Biomolecular Magnetic Resonance (BMRZ), Goethe University Frankfurt ; . 51144 2 . 'Insitute of Chemistry and Department Life, Light and Matter' . 51144 3 . 'Institut fur pharmazeutische und biomedizinische Wissenschaften (IPBW), Johannes Gutenberg-Universitat Mainz' . 51144 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID H_exch_rates 9 51144 assigned_chemical_shifts 1 51144 heteronucl_NOEs 2 51144 heteronucl_T1_relaxation 2 51144 heteronucl_T2_relaxation 2 51144 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 51144 '15N chemical shifts' 28 51144 '1H chemical shifts' 34 51144 'H exchange rates' 183 51144 'T1 relaxation values' 51 51144 'T2 relaxation values' 49 51144 'heteronuclear NOE values' 52 51144 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 . . 2022-05-22 2021-10-16 update BMRB 'update entry citation' 51144 1 . . 2022-01-20 2021-10-16 original author 'original release' 51144 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51144 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35137185 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; RNA modifications stabilize the tertiary structure of tRNAfMet by locally increasing conformational dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 2334 _Citation.Page_last 2349 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Thomas Biedenbander . . . 0000-0001-6136-4519 51144 1 2 Vanessa 'de Jesus' . . . 0000-0002-7247-1755 51144 1 3 Martina Schmidt-Dengler . . . . 51144 1 4 Mark Helm . . . 0000-0002-0154-0928 51144 1 5 Bjorn Corzilius . . . 0000-0003-3937-9137 51144 1 6 Boris Furtig . . . 0000-0001-6443-7656 51144 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51144 _Assembly.ID 1 _Assembly.Name tRNAfMet _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24830 _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 tRNAfMet 1 $entity_1 . . yes native no no . . . 51144 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3CW6 . . X-ray 3.3 . . 51144 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Initiator tRNA used in bacterial translation.' 51144 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51144 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CGCGGGGXGGAGCAGCCUGG XAGCUCGUCGGGXUCAUAAC CCGAAGAUCGUCGGXXCAAA UCCGGCCCCCGCAACCA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The non standard residues in this tRNA are: Thiouridine at position 8; digydrouridine at position 20; 2'Methyl-C at position 32; ribo-T at position 54 and Pseudo-uridine at position 55. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 51144 1 2 . G . 51144 1 3 . C . 51144 1 4 . G . 51144 1 5 . G . 51144 1 6 . G . 51144 1 7 . G . 51144 1 8 . 4SU . 51144 1 9 . G . 51144 1 10 . G . 51144 1 11 . A . 51144 1 12 . G . 51144 1 13 . C . 51144 1 14 . A . 51144 1 15 . G . 51144 1 16 . C . 51144 1 17 . C . 51144 1 18 . U . 51144 1 19 . G . 51144 1 20 . G . 51144 1 21 . H2U . 51144 1 22 . A . 51144 1 23 . G . 51144 1 24 . C . 51144 1 25 . U . 51144 1 26 . C . 51144 1 27 . G . 51144 1 28 . U . 51144 1 29 . C . 51144 1 30 . G . 51144 1 31 . G . 51144 1 32 . G . 51144 1 33 . OMC . 51144 1 34 . U . 51144 1 35 . C . 51144 1 36 . A . 51144 1 37 . U . 51144 1 38 . A . 51144 1 39 . A . 51144 1 40 . C . 51144 1 41 . C . 51144 1 42 . C . 51144 1 43 . G . 51144 1 44 . A . 51144 1 45 . A . 51144 1 46 . G . 51144 1 47 . A . 51144 1 48 . U . 51144 1 49 . C . 51144 1 50 . G . 51144 1 51 . U . 51144 1 52 . C . 51144 1 53 . G . 51144 1 54 . G . 51144 1 55 . 5MU . 51144 1 56 . PSU . 51144 1 57 . C . 51144 1 58 . A . 51144 1 59 . A . 51144 1 60 . A . 51144 1 61 . U . 51144 1 62 . C . 51144 1 63 . C . 51144 1 64 . G . 51144 1 65 . G . 51144 1 66 . C . 51144 1 67 . C . 51144 1 68 . C . 51144 1 69 . C . 51144 1 70 . C . 51144 1 71 . G . 51144 1 72 . C . 51144 1 73 . A . 51144 1 74 . A . 51144 1 75 . C . 51144 1 76 . C . 51144 1 77 . A . 51144 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 . C 1 1 51144 1 . G 2 2 51144 1 . C 3 3 51144 1 . G 4 4 51144 1 . G 5 5 51144 1 . G 6 6 51144 1 . G 7 7 51144 1 . 4SU 8 8 51144 1 . G 9 9 51144 1 . G 10 10 51144 1 . A 11 11 51144 1 . G 12 12 51144 1 . C 13 13 51144 1 . A 14 14 51144 1 . G 15 15 51144 1 . C 16 16 51144 1 . C 17 17 51144 1 . U 18 18 51144 1 . G 19 19 51144 1 . G 20 20 51144 1 . H2U 21 21 51144 1 . A 22 22 51144 1 . G 23 23 51144 1 . C 24 24 51144 1 . U 25 25 51144 1 . C 26 26 51144 1 . G 27 27 51144 1 . U 28 28 51144 1 . C 29 29 51144 1 . G 30 30 51144 1 . G 31 31 51144 1 . G 32 32 51144 1 . OMC 33 33 51144 1 . U 34 34 51144 1 . C 35 35 51144 1 . A 36 36 51144 1 . U 37 37 51144 1 . A 38 38 51144 1 . A 39 39 51144 1 . C 40 40 51144 1 . C 41 41 51144 1 . C 42 42 51144 1 . G 43 43 51144 1 . A 44 44 51144 1 . A 45 45 51144 1 . G 46 46 51144 1 . A 47 47 51144 1 . U 48 48 51144 1 . C 49 49 51144 1 . G 50 50 51144 1 . U 51 51 51144 1 . C 52 52 51144 1 . G 53 53 51144 1 . G 54 54 51144 1 . 5MU 55 55 51144 1 . PSU 56 56 51144 1 . C 57 57 51144 1 . A 58 58 51144 1 . A 59 59 51144 1 . A 60 60 51144 1 . U 61 61 51144 1 . C 62 62 51144 1 . C 63 63 51144 1 . G 64 64 51144 1 . G 65 65 51144 1 . C 66 66 51144 1 . C 67 67 51144 1 . C 68 68 51144 1 . C 69 69 51144 1 . C 70 70 51144 1 . G 71 71 51144 1 . C 72 72 51144 1 . A 73 73 51144 1 . A 74 74 51144 1 . C 75 75 51144 1 . C 76 76 51144 1 . A 77 77 51144 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51144 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51144 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51144 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 51144 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4SU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4SU _Chem_comp.Entry_ID 51144 _Chem_comp.ID 4SU _Chem_comp.Provenance PDB _Chem_comp.Name 4-THIOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code 4SU _Chem_comp.PDB_code 4SU _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 S4U _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code 4SU _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/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 U _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 'C9 H13 N2 O8 P S' _Chem_comp.Formula_weight 340.247 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1C0A _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 C1=CN(C(=O)NC1=S)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 51144 4SU C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51144 4SU CKTAUHRBDDXUDJ-XVFCMESISA-N InChIKey InChI 1.03 51144 4SU ; InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 51144 4SU O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O SMILES_CANONICAL CACTVS 3.341 51144 4SU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=S)NC2=O SMILES CACTVS 3.341 51144 4SU S=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 51144 4SU 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 1-(5-O-phosphono-beta-D-ribofuranosyl)-4-thioxo-3,4-dihydropyrimidin-2(1H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 51144 4SU '[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-oxo-4-sulfanylidene-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51144 4SU 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 63.154 . 13.727 . 18.838 . 0.383 0.505 2.126 1 . 51144 4SU C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 64.392 . 13.288 . 19.235 . -0.353 -0.614 2.243 2 . 51144 4SU N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 65.444 . 13.734 . 18.479 . -1.082 -0.849 3.350 3 . 51144 4SU C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 65.393 . 14.561 . 17.376 . -1.093 0.043 4.359 4 . 51144 4SU C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 64.064 . 14.981 . 17.022 . -0.328 1.228 4.248 5 . 51144 4SU C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 63.015 . 14.557 . 17.746 . 0.398 1.438 3.130 6 . 51144 4SU O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 64.547 . 12.555 . 20.187 . -0.353 -1.429 1.341 7 . 51144 4SU S4 S4 S4 S4 . S . . N 0 . . . 1 N N . . . . 66.471 . 14.892 . 16.753 . -2.026 -0.252 5.764 8 . 51144 4SU C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 61.999 . 13.272 . 19.625 . 1.171 0.732 0.912 9 . 51144 4SU C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 61.785 . 14.056 . 20.917 . 2.207 -0.397 0.724 10 . 51144 4SU O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 61.255 . 13.167 . 21.876 . 3.490 0.011 1.201 11 . 51144 4SU C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 60.724 . 15.065 . 20.500 . 2.244 -0.622 -0.803 12 . 51144 4SU C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 59.879 . 14.273 . 19.518 . 1.225 0.396 -1.361 13 . 51144 4SU O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 59.926 . 15.428 . 21.608 . 3.551 -0.356 -1.317 14 . 51144 4SU O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 60.827 . 13.409 . 18.838 . 0.328 0.658 -0.258 15 . 51144 4SU C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 59.164 . 15.117 . 18.500 . 0.458 -0.200 -2.542 16 . 51144 4SU O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 60.122 . 15.869 . 17.763 . -0.525 0.734 -2.991 17 . 51144 4SU P P P P . P . . N 0 . . . 1 N N . . . . 59.736 . 17.216 . 17.019 . -1.291 0.045 -4.229 18 . 51144 4SU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 61.010 . 17.801 . 16.545 . -1.928 -1.211 -3.777 19 . 51144 4SU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 58.830 . 18.014 . 17.876 . -2.420 1.048 -4.787 20 . 51144 4SU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 58.930 . 16.738 . 15.732 . -0.235 -0.279 -5.400 21 . 51144 4SU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 66.368 . 13.414 . 18.769 . -1.604 -1.664 3.420 22 . 51144 4SU H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 63.843 . 15.647 . 16.171 . -0.325 1.954 5.047 23 . 51144 4SU H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 62.013 . 14.899 . 17.435 . 0.988 2.336 3.027 24 . 51144 4SU H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 62.207 . 12.213 . 19.905 . 1.669 1.700 0.959 25 . 51144 4SU H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 62.698 . 14.527 . 21.348 . 1.881 -1.303 1.235 26 . 51144 4SU HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 61.121 . 13.655 . 22.680 . 4.105 -0.708 1.002 27 . 51144 4SU H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 61.154 . 16.005 . 20.082 . 1.939 -1.640 -1.047 28 . 51144 4SU H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 59.071 . 13.735 . 20.067 . 1.733 1.312 -1.663 29 . 51144 4SU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 59.263 . 16.057 . 21.347 . 4.147 -1.001 -0.913 30 . 51144 4SU H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 58.500 . 14.512 . 17.839 . 1.151 -0.415 -3.355 31 . 51144 4SU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 58.380 . 15.763 . 18.960 . -0.032 -1.121 -2.229 32 . 51144 4SU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 58.598 . 18.820 . 17.430 . -2.853 0.598 -5.525 33 . 51144 4SU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 58.698 . 17.544 . 15.286 . 0.156 0.564 -5.665 34 . 51144 4SU 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 N1 C2 N N 1 . 51144 4SU 2 . SING N1 C6 N N 2 . 51144 4SU 3 . SING N1 C1' N N 3 . 51144 4SU 4 . SING C2 N3 N N 4 . 51144 4SU 5 . DOUB C2 O2 N N 5 . 51144 4SU 6 . SING N3 C4 N N 6 . 51144 4SU 7 . SING N3 HN3 N N 7 . 51144 4SU 8 . SING C4 C5 N N 8 . 51144 4SU 9 . DOUB C4 S4 N N 9 . 51144 4SU 10 . DOUB C5 C6 N N 10 . 51144 4SU 11 . SING C5 H5 N N 11 . 51144 4SU 12 . SING C6 H6 N N 12 . 51144 4SU 13 . SING C1' C2' N N 13 . 51144 4SU 14 . SING C1' O4' N N 14 . 51144 4SU 15 . SING C1' H1' N N 15 . 51144 4SU 16 . SING C2' O2' N N 16 . 51144 4SU 17 . SING C2' C3' N N 17 . 51144 4SU 18 . SING C2' H2' N N 18 . 51144 4SU 19 . SING O2' HO2' N N 19 . 51144 4SU 20 . SING C3' C4' N N 20 . 51144 4SU 21 . SING C3' O3' N N 21 . 51144 4SU 22 . SING C3' H3' N N 22 . 51144 4SU 23 . SING C4' O4' N N 23 . 51144 4SU 24 . SING C4' C5' N N 24 . 51144 4SU 25 . SING C4' H4' N N 25 . 51144 4SU 26 . SING O3' HO3' N N 26 . 51144 4SU 27 . SING C5' O5' N N 27 . 51144 4SU 28 . SING C5' H5' N N 28 . 51144 4SU 29 . SING C5' H5'' N N 29 . 51144 4SU 30 . SING O5' P N N 30 . 51144 4SU 31 . DOUB P OP1 N N 31 . 51144 4SU 32 . SING P OP2 N N 32 . 51144 4SU 33 . SING P OP3 N N 33 . 51144 4SU 34 . SING OP2 HOP2 N N 34 . 51144 4SU 35 . SING OP3 HOP3 N N 35 . 51144 4SU stop_ save_ save_chem_comp_H2U _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_H2U _Chem_comp.Entry_ID 51144 _Chem_comp.ID H2U _Chem_comp.Provenance PDB _Chem_comp.Name 5,6-DIHYDROURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code H2U _Chem_comp.PDB_code H2U _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 DHU _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code H2U _Chem_comp.Number_atoms_all 36 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/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 U _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 'C9 H15 N2 O9 P' _Chem_comp.Formula_weight 326.197 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 51144 H2U C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51144 H2U ; InChI=1S/C9H15N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h4,6-8,13-14H,1-3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; InChI InChI 1.03 51144 H2U NBWDKGJHOHJBRJ-XVFCMESISA-N InChIKey InChI 1.03 51144 H2U O=C1N(CCC(=O)N1)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 51144 H2U O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2CCC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 51144 H2U O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2CCC(=O)NC2=O SMILES CACTVS 3.341 51144 H2U 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 "5'-uridylic acid" 'SYSTEMATIC NAME' ACDLabs 10.04 51144 H2U '[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51144 H2U 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 P P P P . P . . N 0 . . . 1 N N . . . . 51.151 . 5.354 . 35.144 . -1.087 0.031 -3.989 1 . 51144 H2U OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 50.015 . 6.307 . 35.028 . -1.678 -1.272 -3.613 2 . 51144 H2U OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 50.991 . 4.140 . 35.990 . -2.235 0.986 -4.593 3 . 51144 H2U OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 51.554 . 4.962 . 33.633 . 0.058 -0.197 -5.097 4 . 51144 H2U O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 52.416 . 6.210 . 35.629 . -0.444 0.725 -2.687 5 . 51144 H2U C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 52.757 . 7.421 . 34.931 . 0.561 -0.164 -2.199 6 . 51144 H2U C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 54.234 . 7.735 . 35.065 . 1.216 0.437 -0.955 7 . 51144 H2U O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 54.537 . 7.945 . 36.462 . 0.236 0.615 0.093 8 . 51144 H2U C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 55.177 . 6.613 . 34.675 . 2.255 -0.538 -0.359 9 . 51144 H2U O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 56.463 . 7.129 . 34.246 . 3.574 -0.183 -0.778 10 . 51144 H2U C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 54.924 . 6.715 . 37.047 . 0.997 0.702 1.318 11 . 51144 H2U C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 55.101 . 5.705 . 35.904 . 2.107 -0.361 1.168 12 . 51144 H2U O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 56.186 . 4.822 . 36.085 . 3.331 0.104 1.739 13 . 51144 H2U N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 53.888 . 6.348 . 38.024 . 0.148 0.394 2.471 14 . 51144 H2U C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 53.373 . 7.374 . 38.806 . -0.524 -0.766 2.507 15 . 51144 H2U O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 53.623 . 8.548 . 38.592 . -0.332 -1.590 1.633 16 . 51144 H2U N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 52.563 . 6.991 . 39.847 . -1.397 -1.045 3.489 17 . 51144 H2U C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 52.231 . 5.711 . 40.243 . -1.818 -0.085 4.333 18 . 51144 H2U O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 51.468 . 5.557 . 41.200 . -2.546 -0.368 5.260 19 . 51144 H2U C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 53.005 . 4.617 . 39.555 . -1.384 1.343 4.125 20 . 51144 H2U C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 53.410 . 4.957 . 38.147 . 0.040 1.360 3.566 21 . 51144 H2U HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 51.716 . 3.531 . 36.064 . -2.593 0.534 -5.370 22 . 51144 H2U HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 52.279 . 4.353 . 33.707 . 0.415 0.674 -5.313 23 . 51144 H2U H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 52.442 . 7.380 . 33.862 . 1.317 -0.316 -2.970 24 . 51144 H2U H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 52.124 . 8.277 . 35.263 . 0.106 -1.121 -1.943 25 . 51144 H2U H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 54.389 . 8.607 . 34.388 . 1.688 1.389 -1.198 26 . 51144 H2U H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 54.921 . 6.017 . 33.767 . 2.026 -1.563 -0.649 27 . 51144 H2U HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 57.053 . 6.426 . 34.001 . 4.180 -0.805 -0.353 28 . 51144 H2U H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 55.891 . 6.758 . 37.600 . 1.435 1.694 1.423 29 . 51144 H2U H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 54.269 . 4.966 . 35.822 . 1.803 -1.299 1.633 30 . 51144 H2U HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 56.138 . 4.258 . 36.848 . 3.998 -0.572 1.562 31 . 51144 H2U HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 52.158 . 7.751 . 40.393 . -1.731 -1.950 3.591 32 . 51144 H2U H51 H51 H51 1H5 . H . . N 0 . . . 1 N N . . . . 53.894 . 4.323 . 40.160 . -1.408 1.874 5.076 33 . 51144 H2U H52 H52 H52 2H5 . H . . N 0 . . . 1 N N . . . . 52.437 . 3.657 . 39.580 . -2.057 1.829 3.419 34 . 51144 H2U H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 52.582 . 4.749 . 37.428 . 0.743 1.094 4.356 35 . 51144 H2U H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 54.166 . 4.235 . 37.759 . 0.273 2.358 3.194 36 . 51144 H2U 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 . DOUB P OP1 N N 1 . 51144 H2U 2 . SING P OP2 N N 2 . 51144 H2U 3 . SING P OP3 N N 3 . 51144 H2U 4 . SING P O5' N N 4 . 51144 H2U 5 . SING OP2 HOP2 N N 5 . 51144 H2U 6 . SING OP3 HOP3 N N 6 . 51144 H2U 7 . SING O5' C5' N N 7 . 51144 H2U 8 . SING C5' C4' N N 8 . 51144 H2U 9 . SING C5' H5' N N 9 . 51144 H2U 10 . SING C5' H5'' N N 10 . 51144 H2U 11 . SING C4' O4' N N 11 . 51144 H2U 12 . SING C4' C3' N N 12 . 51144 H2U 13 . SING C4' H4' N N 13 . 51144 H2U 14 . SING O4' C1' N N 14 . 51144 H2U 15 . SING C3' O3' N N 15 . 51144 H2U 16 . SING C3' C2' N N 16 . 51144 H2U 17 . SING C3' H3' N N 17 . 51144 H2U 18 . SING O3' HO3' N N 18 . 51144 H2U 19 . SING C1' C2' N N 19 . 51144 H2U 20 . SING C1' N1 N N 20 . 51144 H2U 21 . SING C1' H1' N N 21 . 51144 H2U 22 . SING C2' O2' N N 22 . 51144 H2U 23 . SING C2' H2' N N 23 . 51144 H2U 24 . SING O2' HO2' N N 24 . 51144 H2U 25 . SING N1 C2 N N 25 . 51144 H2U 26 . SING N1 C6 N N 26 . 51144 H2U 27 . DOUB C2 O2 N N 27 . 51144 H2U 28 . SING C2 N3 N N 28 . 51144 H2U 29 . SING N3 C4 N N 29 . 51144 H2U 30 . SING N3 HN3 N N 30 . 51144 H2U 31 . DOUB C4 O4 N N 31 . 51144 H2U 32 . SING C4 C5 N N 32 . 51144 H2U 33 . SING C5 C6 N N 33 . 51144 H2U 34 . SING C5 H51 N N 34 . 51144 H2U 35 . SING C5 H52 N N 35 . 51144 H2U 36 . SING C6 H61 N N 36 . 51144 H2U 37 . SING C6 H62 N N 37 . 51144 H2U stop_ save_ save_chem_comp_OMC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OMC _Chem_comp.Entry_ID 51144 _Chem_comp.ID OMC _Chem_comp.Provenance PDB _Chem_comp.Name O2'-METHYLYCYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code OMC _Chem_comp.PDB_code OMC _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 C _Chem_comp.Three_letter_code OMC _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/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 C _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 'C10 H16 N3 O8 P' _Chem_comp.Formula_weight 337.223 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COC1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 51144 OMC CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51144 OMC CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=NC2=O)N SMILES_CANONICAL CACTVS 3.341 51144 OMC CO[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=NC2=O)N SMILES CACTVS 3.341 51144 OMC ; InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1 ; InChI InChI 1.03 51144 OMC O=C1N=C(N)C=CN1C2OC(C(O)C2OC)COP(=O)(O)O SMILES ACDLabs 10.04 51144 OMC USRXKJOTSNCJMA-ZOQUXTDFSA-N InChIKey InChI 1.03 51144 OMC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID "2'-O-methylcytidine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 51144 OMC '[(2R,3R,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-4-methoxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51144 OMC 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 47.544 . -6.422 . -2.741 . -0.215 -0.553 -2.308 1 . 51144 OMC C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 46.487 . -6.797 . -1.938 . -0.953 0.568 -2.230 2 . 51144 OMC N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 45.326 . -6.104 . -2.002 . -1.849 0.868 -3.169 3 . 51144 OMC C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 45.220 . -5.060 . -2.831 . -2.045 0.059 -4.202 4 . 51144 OMC C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 46.306 . -4.641 . -3.651 . -1.291 -1.127 -4.310 5 . 51144 OMC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 47.440 . -5.344 . -3.573 . -0.380 -1.415 -3.350 6 . 51144 OMC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 46.638 . -7.765 . -1.179 . -0.792 1.329 -1.290 7 . 51144 OMC N4 N4 N4 N4 . N . . N 0 . . . 1 N N . . . . 44.053 . -4.404 . -2.882 . -2.977 0.376 -5.162 8 . 51144 OMC C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 48.763 . -7.219 . -2.694 . 0.767 -0.853 -1.263 9 . 51144 OMC C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 48.809 . -8.221 . -3.841 . 1.773 0.315 -1.102 10 . 51144 OMC O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 49.574 . -9.370 . -3.415 . 2.859 0.183 -2.022 11 . 51144 OMC CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 N N . . . . 48.956 . -10.355 . -2.550 . 3.348 1.501 -2.275 12 . 51144 OMC C3' C3' C3' C3* . C . . R 0 . . . 1 N N . . . . 49.502 . -7.400 . -4.917 . 2.258 0.127 0.355 13 . 51144 OMC C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 50.540 . -6.645 . -4.109 . 1.151 -0.715 1.016 14 . 51144 OMC O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 49.870 . -6.354 . -2.856 . 0.128 -0.927 0.029 15 . 51144 OMC O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 50.123 . -8.223 . -5.896 . 3.505 -0.570 0.381 16 . 51144 OMC C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 50.991 . -5.353 . -4.727 . 0.572 0.035 2.217 17 . 51144 OMC O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 49.863 . -4.589 . -5.132 . -0.452 -0.753 2.823 18 . 51144 OMC P P P P . P . . N 0 . . . 1 N N . . . . 50.061 . -3.172 . -5.832 . -1.013 0.092 4.073 19 . 51144 OMC OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 48.737 . -2.663 . -6.280 . -1.558 1.381 3.590 20 . 51144 OMC OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 51.183 . -3.288 . -6.804 . -2.178 -0.741 4.806 21 . 51144 OMC OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 50.576 . -2.215 . -4.643 . 0.183 0.371 5.113 22 . 51144 OMC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 46.269 . -3.780 . -4.339 . -1.438 -1.796 -5.145 23 . 51144 OMC H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 48.293 . -5.033 . -4.198 . 0.209 -2.318 -3.411 24 . 51144 OMC HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 N N . . . . 43.972 . -3.607 . -3.514 . -3.494 1.194 -5.085 25 . 51144 OMC HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 N N . . . . 43.797 . -4.107 . -1.940 . -3.117 -0.216 -5.917 26 . 51144 OMC H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 48.788 . -7.761 . -1.720 . 1.291 -1.782 -1.486 27 . 51144 OMC H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 47.832 . -8.632 . -4.188 . 1.275 1.276 -1.226 28 . 51144 OMC HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 N N . . . . 49.546 . -11.241 . -2.221 . 4.182 1.451 -2.975 29 . 51144 OMC HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 N N . . . . 48.558 . -9.836 . -1.646 . 2.551 2.110 -2.702 30 . 51144 OMC HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 N N . . . . 48.015 . -10.711 . -3.030 . 3.686 1.949 -1.340 31 . 51144 OMC H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.804 . -6.749 . -5.495 . 2.352 1.092 0.853 32 . 51144 OMC H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 51.465 . -7.261 . -4.021 . 1.558 -1.673 1.339 33 . 51144 OMC HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 50.556 . -7.710 . -6.568 . 3.757 -0.657 1.310 34 . 51144 OMC H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 51.664 . -4.777 . -4.049 . 1.363 0.223 2.943 35 . 51144 OMC H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 51.707 . -5.518 . -5.565 . 0.152 0.984 1.884 36 . 51144 OMC HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 51.301 . -2.442 . -7.221 . -2.486 -0.200 5.546 37 . 51144 OMC HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 50.694 . -1.369 . -5.060 . 0.509 -0.491 5.402 38 . 51144 OMC 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 N1 C2 N N 1 . 51144 OMC 2 . SING N1 C6 N N 2 . 51144 OMC 3 . SING N1 C1' N N 3 . 51144 OMC 4 . SING C2 N3 N N 4 . 51144 OMC 5 . DOUB C2 O2 N N 5 . 51144 OMC 6 . DOUB N3 C4 N N 6 . 51144 OMC 7 . SING C4 C5 N N 7 . 51144 OMC 8 . SING C4 N4 N N 8 . 51144 OMC 9 . DOUB C5 C6 N N 9 . 51144 OMC 10 . SING C5 H5 N N 10 . 51144 OMC 11 . SING C6 H6 N N 11 . 51144 OMC 12 . SING N4 HN41 N N 12 . 51144 OMC 13 . SING N4 HN42 N N 13 . 51144 OMC 14 . SING C1' C2' N N 14 . 51144 OMC 15 . SING C1' O4' N N 15 . 51144 OMC 16 . SING C1' H1' N N 16 . 51144 OMC 17 . SING C2' O2' N N 17 . 51144 OMC 18 . SING C2' C3' N N 18 . 51144 OMC 19 . SING C2' H2' N N 19 . 51144 OMC 20 . SING O2' CM2 N N 20 . 51144 OMC 21 . SING CM2 HM21 N N 21 . 51144 OMC 22 . SING CM2 HM22 N N 22 . 51144 OMC 23 . SING CM2 HM23 N N 23 . 51144 OMC 24 . SING C3' C4' N N 24 . 51144 OMC 25 . SING C3' O3' N N 25 . 51144 OMC 26 . SING C3' H3' N N 26 . 51144 OMC 27 . SING C4' O4' N N 27 . 51144 OMC 28 . SING C4' C5' N N 28 . 51144 OMC 29 . SING C4' H4' N N 29 . 51144 OMC 30 . SING O3' HO3' N N 30 . 51144 OMC 31 . SING C5' O5' N N 31 . 51144 OMC 32 . SING C5' H5' N N 32 . 51144 OMC 33 . SING C5' H5'' N N 33 . 51144 OMC 34 . SING O5' P N N 34 . 51144 OMC 35 . DOUB P OP1 N N 35 . 51144 OMC 36 . SING P OP2 N N 36 . 51144 OMC 37 . SING P OP3 N N 37 . 51144 OMC 38 . SING OP2 HOP2 N N 38 . 51144 OMC 39 . SING OP3 HOP3 N N 39 . 51144 OMC stop_ save_ save_chem_comp_5MU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5MU _Chem_comp.Entry_ID 51144 _Chem_comp.ID 5MU _Chem_comp.Provenance PDB _Chem_comp.Name "5-METHYLURIDINE 5'-MONOPHOSPHATE" _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code 5MU _Chem_comp.PDB_code 5MU _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 RT _Chem_comp.One_letter_code U _Chem_comp.Three_letter_code 5MU _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 22 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/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 U _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 'C10 H15 N2 O9 P' _Chem_comp.Formula_weight 338.208 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _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 CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 51144 5MU CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51144 5MU CC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O SMILES_CANONICAL CACTVS 3.341 51144 5MU CC1=CN([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O SMILES CACTVS 3.341 51144 5MU IGWHDMPTQKSDTL-JXOAFFINSA-N InChIKey InChI 1.03 51144 5MU ; InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1 ; InChI InChI 1.03 51144 5MU O=C1NC(=O)N(C=C1C)C2OC(C(O)C2O)COP(=O)(O)O SMILES ACDLabs 10.04 51144 5MU 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 "5-methyluridine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 51144 5MU '[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51144 5MU 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 45.954 . 22.791 . 42.672 . -0.120 -0.274 2.226 1 . 51144 5MU C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 46.476 . 21.767 . 41.934 . 0.512 0.912 2.245 2 . 51144 5MU N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 46.007 . 21.674 . 40.638 . 1.295 1.261 3.282 3 . 51144 5MU C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 45.077 . 22.496 . 40.022 . 1.453 0.424 4.327 4 . 51144 5MU C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 44.584 . 23.568 . 40.864 . 0.796 -0.829 4.317 5 . 51144 5MU C5M C5M C5M C5M . C . . N 0 . . . 1 N N . . . . 43.612 . 24.547 . 40.279 . 0.959 -1.786 5.470 6 . 51144 5MU C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 45.025 . 23.663 . 42.134 . 0.016 -1.155 3.264 7 . 51144 5MU O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 47.298 . 20.988 . 42.401 . 0.375 1.679 1.312 8 . 51144 5MU O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 44.773 . 22.294 . 38.828 . 2.161 0.739 5.266 9 . 51144 5MU C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 46.453 . 22.914 . 44.055 . -0.966 -0.627 1.083 10 . 51144 5MU C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 47.745 . 23.746 . 44.155 . -2.088 0.419 0.900 11 . 51144 5MU O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 48.556 . 23.304 . 45.227 . -3.310 -0.040 1.482 12 . 51144 5MU C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 47.172 . 25.138 . 44.395 . -2.233 0.547 -0.633 13 . 51144 5MU C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 46.050 . 24.822 . 45.369 . -1.184 -0.438 -1.194 14 . 51144 5MU O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 48.117 . 26.058 . 44.947 . -3.547 0.169 -1.046 15 . 51144 5MU O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 45.475 . 23.600 . 44.816 . -0.204 -0.572 -0.142 16 . 51144 5MU C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 44.957 . 25.856 . 45.452 . -0.536 0.131 -2.457 17 . 51144 5MU O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 44.384 . 26.043 . 44.182 . 0.479 -0.763 -2.916 18 . 51144 5MU P P P P . P . . N 0 . . . 1 N N . . . . 43.417 . 27.268 . 43.896 . 1.115 -0.104 -4.240 19 . 51144 5MU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 43.450 . 27.563 . 42.437 . 1.692 1.217 -3.906 20 . 51144 5MU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 43.749 . 28.332 . 44.877 . 2.273 -1.065 -4.814 21 . 51144 5MU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 41.922 . 26.780 . 44.356 . -0.032 0.077 -5.354 22 . 51144 5MU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 46.389 . 20.915 . 40.074 . 1.745 2.121 3.280 23 . 51144 5MU H71 H71 H71 1H5M . H . . N 0 . . . 1 N N . . . . 43.232 . 25.371 . 40.926 . 1.622 -1.346 6.216 24 . 51144 5MU H72 H72 H72 2H5M . H . . N 0 . . . 1 N N . . . . 44.052 . 24.986 . 39.353 . -0.013 -1.983 5.920 25 . 51144 5MU H73 H73 H73 3H5M . H . . N 0 . . . 1 N N . . . . 42.743 . 23.988 . 39.858 . 1.389 -2.720 5.109 26 . 51144 5MU H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 44.613 . 24.478 . 42.751 . -0.495 -2.105 3.241 27 . 51144 5MU H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 46.661 . 21.882 . 44.422 . -1.393 -1.621 1.220 28 . 51144 5MU H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 48.415 . 23.682 . 43.266 . -1.793 1.372 1.338 29 . 51144 5MU HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 49.353 . 23.817 . 45.288 . -3.982 0.625 1.282 30 . 51144 5MU H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 46.851 . 25.652 . 43.459 . -2.011 1.565 -0.955 31 . 51144 5MU H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 46.458 . 24.761 . 46.404 . -1.646 -1.402 -1.407 32 . 51144 5MU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 47.759 . 26.925 . 45.096 . -4.157 0.818 -0.668 33 . 51144 5MU H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 44.193 . 25.599 . 46.223 . -1.293 0.250 -3.232 34 . 51144 5MU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 45.317 . 26.813 . 45.895 . -0.091 1.100 -2.232 35 . 51144 5MU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 43.170 . 29.065 . 44.705 . 2.627 -0.634 -5.604 36 . 51144 5MU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 41.343 . 27.513 . 44.184 . -0.380 -0.804 -5.543 37 . 51144 5MU 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 N1 C2 N N 1 . 51144 5MU 2 . SING N1 C6 N N 2 . 51144 5MU 3 . SING N1 C1' N N 3 . 51144 5MU 4 . SING C2 N3 N N 4 . 51144 5MU 5 . DOUB C2 O2 N N 5 . 51144 5MU 6 . SING N3 C4 N N 6 . 51144 5MU 7 . SING N3 HN3 N N 7 . 51144 5MU 8 . SING C4 C5 N N 8 . 51144 5MU 9 . DOUB C4 O4 N N 9 . 51144 5MU 10 . SING C5 C5M N N 10 . 51144 5MU 11 . DOUB C5 C6 N N 11 . 51144 5MU 12 . SING C5M H71 N N 12 . 51144 5MU 13 . SING C5M H72 N N 13 . 51144 5MU 14 . SING C5M H73 N N 14 . 51144 5MU 15 . SING C6 H6 N N 15 . 51144 5MU 16 . SING C1' C2' N N 16 . 51144 5MU 17 . SING C1' O4' N N 17 . 51144 5MU 18 . SING C1' H1' N N 18 . 51144 5MU 19 . SING C2' O2' N N 19 . 51144 5MU 20 . SING C2' C3' N N 20 . 51144 5MU 21 . SING C2' H2' N N 21 . 51144 5MU 22 . SING O2' HO2' N N 22 . 51144 5MU 23 . SING C3' C4' N N 23 . 51144 5MU 24 . SING C3' O3' N N 24 . 51144 5MU 25 . SING C3' H3' N N 25 . 51144 5MU 26 . SING C4' O4' N N 26 . 51144 5MU 27 . SING C4' C5' N N 27 . 51144 5MU 28 . SING C4' H4' N N 28 . 51144 5MU 29 . SING O3' HO3' N N 29 . 51144 5MU 30 . SING C5' O5' N N 30 . 51144 5MU 31 . SING C5' H5' N N 31 . 51144 5MU 32 . SING C5' H5'' N N 32 . 51144 5MU 33 . SING O5' P N N 33 . 51144 5MU 34 . DOUB P OP1 N N 34 . 51144 5MU 35 . SING P OP2 N N 35 . 51144 5MU 36 . SING P OP3 N N 36 . 51144 5MU 37 . SING OP2 HOP2 N N 37 . 51144 5MU 38 . SING OP3 HOP3 N N 38 . 51144 5MU stop_ save_ save_chem_comp_PSU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PSU _Chem_comp.Entry_ID 51144 _Chem_comp.ID PSU _Chem_comp.Provenance PDB _Chem_comp.Name PSEUDOURIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'RNA LINKING' _Chem_comp.BMRB_code PSU _Chem_comp.PDB_code PSU _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 U _Chem_comp.Three_letter_code PSU _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 21 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/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 U _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 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.181 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1EVV _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 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 51144 PSU C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51144 PSU ; InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6-,7+/m1/s1 ; InChI InChI 1.03 51144 PSU MOBMOJGXNHLLIR-GBNDHIKLSA-N InChIKey InChI 1.03 51144 PSU O=P(OCC2OC(C1=CNC(=O)NC1=O)C(O)C2O)(O)O SMILES ACDLabs 10.04 51144 PSU O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES_CANONICAL CACTVS 3.341 51144 PSU O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)C2=CNC(=O)NC2=O SMILES CACTVS 3.341 51144 PSU 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 (1S)-1,4-anhydro-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-O-phosphono-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 51144 PSU '[(2R,3S,4R,5S)-5-(2,4-dioxo-1H-pyrimidin-5-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51144 PSU 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 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 45.951 . -8.341 . 4.943 . -0.870 1.101 4.517 1 . 51144 PSU C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 46.362 . -7.425 . 4.009 . -1.587 -0.035 4.567 2 . 51144 PSU N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 47.688 . -7.503 . 3.694 . -1.510 -0.946 3.580 3 . 51144 PSU C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 48.598 . -8.394 . 4.227 . -0.710 -0.728 2.516 4 . 51144 PSU C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 48.053 . -9.304 . 5.200 . 0.053 0.461 2.453 5 . 51144 PSU C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 46.756 . -9.231 . 5.507 . -0.043 1.357 3.458 6 . 51144 PSU O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 45.614 . -6.612 . 3.505 . -2.316 -0.243 5.518 7 . 51144 PSU O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 49.766 . -8.353 . 3.851 . -0.639 -1.552 1.621 8 . 51144 PSU C1' C1' C1' C1* . C . . S 0 . . . 1 N N . . . . 49.020 . -10.144 . 6.016 . 0.959 0.726 1.278 9 . 51144 PSU C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 49.879 . -9.330 . 6.985 . 2.031 -0.380 1.165 10 . 51144 PSU O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 51.185 . -9.867 . 7.050 . 3.261 0.048 1.751 11 . 51144 PSU C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 49.121 . -9.511 . 8.293 . 2.199 -0.585 -0.357 12 . 51144 PSU C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 48.635 . -10.947 . 8.182 . 1.208 0.418 -0.986 13 . 51144 PSU O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 50.001 . -9.367 . 9.401 . 3.537 -0.286 -0.758 14 . 51144 PSU O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 48.275 . -11.076 . 6.785 . 0.217 0.649 0.042 15 . 51144 PSU C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 47.442 . -11.306 . 9.040 . 0.553 -0.178 -2.233 16 . 51144 PSU O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 46.269 . -10.652 . 8.557 . -0.409 0.741 -2.751 17 . 51144 PSU P P P P . P . . N 0 . . . 1 N N . . . . 44.869 . -10.863 . 9.283 . -1.056 0.052 -4.055 18 . 51144 PSU OP1 OP1 OP1 O1P . O . . N 0 . . . 1 N N . . . . 43.953 . -9.768 . 8.868 . -1.701 -1.222 -3.670 19 . 51144 PSU OP2 OP2 OP2 O2P . O . . N 0 . . . 1 N N . . . . 45.141 . -11.096 . 10.723 . -2.156 1.039 -4.694 20 . 51144 PSU OP3 OP3 OP3 O3P . O . . N 0 . . . 1 N Y . . . . 44.318 . -12.244 . 8.663 . 0.099 -0.236 -5.138 21 . 51144 PSU HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 45.171 . -8.856 . 4.535 . -0.940 1.745 5.239 22 . 51144 PSU HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 N N . . . . 48.028 . -6.837 . 2.999 . -2.033 -1.761 3.631 23 . 51144 PSU H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 46.335 . -9.928 . 6.250 . 0.529 2.273 3.426 24 . 51144 PSU H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 49.706 . -10.634 . 5.286 . 1.432 1.703 1.377 25 . 51144 PSU H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 50.019 . -8.260 . 6.703 . 1.683 -1.298 1.638 26 . 51144 PSU HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 51.718 . -9.361 . 7.651 . 3.905 -0.656 1.596 27 . 51144 PSU H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 48.304 . -8.768 . 8.449 . 1.936 -1.606 -0.635 28 . 51144 PSU H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 49.434 . -11.635 . 8.543 . 1.720 1.348 -1.235 29 . 51144 PSU HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N Y . . . . 49.528 . -9.479 . 10.217 . 4.111 -0.924 -0.312 30 . 51144 PSU H5' H5' H5' 1H5* . H . . N 0 . . . 1 N N . . . . 47.301 . -12.409 . 9.115 . 1.315 -0.369 -2.987 31 . 51144 PSU H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 N N . . . . 47.625 . -11.088 . 10.118 . 0.058 -1.113 -1.971 32 . 51144 PSU HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 44.305 . -11.222 . 11.156 . -2.517 0.589 -5.470 33 . 51144 PSU HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 43.482 . -12.370 . 9.096 . 0.493 0.617 -5.361 34 . 51144 PSU 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 N1 C2 N N 1 . 51144 PSU 2 . SING N1 C6 N N 2 . 51144 PSU 3 . SING N1 HN1 N N 3 . 51144 PSU 4 . SING C2 N3 N N 4 . 51144 PSU 5 . DOUB C2 O2 N N 5 . 51144 PSU 6 . SING N3 C4 N N 6 . 51144 PSU 7 . SING N3 HN3 N N 7 . 51144 PSU 8 . SING C4 C5 N N 8 . 51144 PSU 9 . DOUB C4 O4 N N 9 . 51144 PSU 10 . DOUB C5 C6 N N 10 . 51144 PSU 11 . SING C5 C1' N N 11 . 51144 PSU 12 . SING C6 H6 N N 12 . 51144 PSU 13 . SING C1' C2' N N 13 . 51144 PSU 14 . SING C1' O4' N N 14 . 51144 PSU 15 . SING C1' H1' N N 15 . 51144 PSU 16 . SING C2' O2' N N 16 . 51144 PSU 17 . SING C2' C3' N N 17 . 51144 PSU 18 . SING C2' H2' N N 18 . 51144 PSU 19 . SING O2' HO2' N N 19 . 51144 PSU 20 . SING C3' C4' N N 20 . 51144 PSU 21 . SING C3' O3' N N 21 . 51144 PSU 22 . SING C3' H3' N N 22 . 51144 PSU 23 . SING C4' O4' N N 23 . 51144 PSU 24 . SING C4' C5' N N 24 . 51144 PSU 25 . SING C4' H4' N N 25 . 51144 PSU 26 . SING O3' HO3' N N 26 . 51144 PSU 27 . SING C5' O5' N N 27 . 51144 PSU 28 . SING C5' H5' N N 28 . 51144 PSU 29 . SING C5' H5'' N N 29 . 51144 PSU 30 . SING O5' P N N 30 . 51144 PSU 31 . DOUB P OP1 N N 31 . 51144 PSU 32 . SING P OP2 N N 32 . 51144 PSU 33 . SING P OP3 N N 33 . 51144 PSU 34 . SING OP2 HOP2 N N 34 . 51144 PSU 35 . SING OP3 HOP3 N N 35 . 51144 PSU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51144 _Sample.ID 1 _Sample.Name tRNAfMet _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 tRNAfMet '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 530 . . uM . . . . 51144 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 51144 1 3 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 51144 1 4 DSS 'natural abundance' . . . . . . 250 . . mM . . . . 51144 1 5 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 51144 1 6 'potassium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 51144 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 51144 _Sample_condition_list.ID 1 _Sample_condition_list.Name 298K _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' 0.2 . M 51144 1 pH 6.4 . pH 51144 1 pressure 1 . atm 51144 1 temperature 298 . K 51144 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 51144 _Sample_condition_list.ID 2 _Sample_condition_list.Name 310 _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' 0.2 . M 51144 2 pH 6.4 . pH 51144 2 pressure 1 . atm 51144 2 temperature 310 . K 51144 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 51144 _Sample_condition_list.ID 3 _Sample_condition_list.Name 290 _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' 0.2 . M 51144 3 pH 6.4 . pH 51144 3 pressure 1 . atm 51144 3 temperature 290 . K 51144 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51144 _Software.ID 1 _Software.Type . _Software.Name NMRbox _Software.Version 7.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51144 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51144 _Software.ID 2 _Software.Type . _Software.Name DynamicsCenter _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51144 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51144 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51144 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51144 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51144 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51144 _Software.ID 5 _Software.Type . _Software.Name ChimeraX _Software.Version 1.2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Structure visualization' . 51144 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 51144 _Software.ID 6 _Software.Type . _Software.Name Relax _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51144 6 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 51144 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600er _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51144 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 599er _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_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51144 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 900er _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 51144 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 950er _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 51144 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name 800HD _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_6 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_6 _NMR_spectrometer.Entry_ID 51144 _NMR_spectrometer.ID 6 _NMR_spectrometer.Name 800WW _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51144 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51144 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51144 1 3 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51144 1 4 'T1/R1 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51144 1 5 'T1/R1 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 51144 1 6 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51144 1 7 'T2/R2 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51144 1 8 'T2/R2 relaxation' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 51144 1 9 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51144 1 10 '1H-15N heteronoe' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 6 $NMR_spectrometer_6 . . . . . . . . . . . . . . . . . 51144 1 11 2D-HNN-COSY no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 5 $NMR_spectrometer_5 . . . . . . . . . . . . . . . . . 51144 1 12 '2D water selective inversion recovery' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 6 $NMR_spectrometer_6 . . . . . . . . . . . . . . . . . 51144 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 51144 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Sodium trimethylsilylpropanesulfonate' _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 0 internal indirect . . . . . . 51144 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51144 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 51144 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 51144 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tRNA_CS _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 TROSY' . . . 51144 1 2 '2D 1H-13C HSQC' . . . 51144 1 3 '3D 15N-separated NOESY' . . . 51144 1 6 '2D 1H-1H NOESY' . . . 51144 1 11 2D-HNN-COSY . . . 51144 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 51144 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 2 2 G H1 H 1 12.47 . . 1 . . . . . 2 G H1 . 51144 1 2 . 1 . 1 2 2 G N1 N 15 147.7 . . 1 . . . . . 2 G N1 . 51144 1 3 . 1 . 1 4 4 G H1 H 1 12.7 . . 5 . . . . . 4 G H1 . 51144 1 4 . 1 . 1 4 4 G N1 N 15 147.3 . . 5 . . . . . 4 G N1 . 51144 1 5 . 1 . 1 5 5 G H1 H 1 12.61 . . 1 . . . . . 5 G H1 . 51144 1 6 . 1 . 1 5 5 G N1 N 15 147.4 . . 1 . . . . . 5 G N1 . 51144 1 7 . 1 . 1 6 6 G H1 H 1 12.98 . . 5 . . . . . 6 G H1 . 51144 1 8 . 1 . 1 6 6 G N1 N 15 148 . . 5 . . . . . 6 G N1 . 51144 1 9 . 1 . 1 7 7 G H1 H 1 12.56 . . 1 . . . . . 7 G H1 . 51144 1 10 . 1 . 1 7 7 G N1 N 15 147.2 . . 1 . . . . . 7 G N1 . 51144 1 11 . 1 . 1 8 8 4SU H3 H 1 14.53 . . 1 . . . . . 8 U H3 . 51144 1 12 . 1 . 1 8 8 4SU N3 N 15 182 . . 1 . . . . . 8 U N3 . 51144 1 13 . 1 . 1 12 12 G H1 H 1 12 . . 1 . . . . . 12 G H1 . 51144 1 14 . 1 . 1 12 12 G N1 N 15 146.1 . . 1 . . . . . 12 G N1 . 51144 1 15 . 1 . 1 15 15 G H1 H 1 10.47 . . 9 . . . . . 15 G H1 . 51144 1 16 . 1 . 1 15 15 G N1 N 15 146.1 . . 9 . . . . . 15 G N1 . 51144 1 17 . 1 . 1 19 19 G H1 H 1 9.29 . . 9 . . . . . 19 G H1 . 51144 1 18 . 1 . 1 19 19 G N1 N 15 144.2 . . 9 . . . . . 19 G N1 . 51144 1 19 . 1 . 1 20 20 G H1 H 1 12.21 . . 1 . . . . . 20 G H1 . 51144 1 20 . 1 . 1 20 20 G N1 N 15 148 . . 1 . . . . . 20 G N1 . 51144 1 21 . 1 . 1 21 21 H2U H3 H 1 9.97 . . 1 . . . . . 21 U H3 . 51144 1 22 . 1 . 1 21 21 H2U H5 H 1 3.75 . . 2 . . . . . 21 U H5 . 51144 1 23 . 1 . 1 21 21 H2U H6 H 1 2.87 . . 2 . . . . . 21 U H6 . 51144 1 24 . 1 . 1 21 21 H2U C5 C 13 38.9 . . 1 . . . . . 21 U C5 . 51144 1 25 . 1 . 1 21 21 H2U C6 C 13 33 . . 1 . . . . . 21 U C6 . 51144 1 26 . 1 . 1 21 21 H2U N3 N 15 151.8 . . 1 . . . . . 21 U N3 . 51144 1 27 . 1 . 1 23 23 G H1 H 1 12.7 . . 5 . . . . . 23 G H1 . 51144 1 28 . 1 . 1 23 23 G N1 N 15 147.3 . . 5 . . . . . 23 G N1 . 51144 1 29 . 1 . 1 25 25 U H3 H 1 11.63 . . 1 . . . . . 25 U H3 . 51144 1 30 . 1 . 1 25 25 U N3 N 15 159.4 . . 1 . . . . . 25 U N3 . 51144 1 31 . 1 . 1 28 28 U H3 H 1 13.69 . . 1 . . . . . 28 U H3 . 51144 1 32 . 1 . 1 28 28 U N3 N 15 159.4 . . 1 . . . . . 28 U N3 . 51144 1 33 . 1 . 1 30 30 G H1 H 1 13.4 . . 1 . . . . . 30 G H1 . 51144 1 34 . 1 . 1 30 30 G N1 N 15 147.5 . . 1 . . . . . 30 G N1 . 51144 1 35 . 1 . 1 31 31 G H1 H 1 13.18 . . 1 . . . . . 31 G H1 . 51144 1 36 . 1 . 1 31 31 G N1 N 15 148.3 . . 1 . . . . . 31 G N1 . 51144 1 37 . 1 . 1 32 32 G H1 H 1 12.98 . . 5 . . . . . 32 G H1 . 51144 1 38 . 1 . 1 32 32 G N1 N 15 148 . . 5 . . . . . 32 G N1 . 51144 1 39 . 1 . 1 33 33 OMC HM21 H 1 3.76 . . 1 . . . . . 33 C H6' . 51144 1 40 . 1 . 1 33 33 OMC HM22 H 1 3.76 . . 1 . . . . . 33 C H6' . 51144 1 41 . 1 . 1 33 33 OMC HM23 H 1 3.76 . . 1 . . . . . 33 C H6' . 51144 1 42 . 1 . 1 33 33 OMC CM2 C 13 60.2 . . 1 . . . . . 33 C C6' . 51144 1 43 . 1 . 1 43 43 G H1 H 1 11.9 . . 9 . . . . . 43 G H1 . 51144 1 44 . 1 . 1 43 43 G N1 N 15 146.1 . . 9 . . . . . 43 G N1 . 51144 1 45 . 1 . 1 50 50 G H1 H 1 13.3 . . 1 . . . . . 50 G H1 . 51144 1 46 . 1 . 1 50 50 G N1 N 15 148.4 . . 1 . . . . . 50 G N1 . 51144 1 47 . 1 . 1 51 51 U H3 H 1 12.49 . . 1 . . . . . 51 U H3 . 51144 1 48 . 1 . 1 51 51 U N3 N 15 159.1 . . 1 . . . . . 51 U N3 . 51144 1 49 . 1 . 1 53 53 G H1 H 1 12.33 . . 1 . . . . . 53 G H1 . 51144 1 50 . 1 . 1 53 53 G N1 N 15 146.5 . . 1 . . . . . 53 G N1 . 51144 1 51 . 1 . 1 54 54 G H1 H 1 12.92 . . 1 . . . . . 54 G H1 . 51144 1 52 . 1 . 1 54 54 G N1 N 15 147.8 . . 1 . . . . . 54 G N1 . 51144 1 53 . 1 . 1 55 55 5MU H3 H 1 13.66 . . 1 . . . . . 55 U H3 . 51144 1 54 . 1 . 1 55 55 5MU H7 H 1 1.02 . . 1 . . . . . 55 U H7 . 51144 1 55 . 1 . 1 55 55 5MU C7 C 13 13.4 . . 1 . . . . . 55 U C7 . 51144 1 56 . 1 . 1 55 55 5MU N3 N 15 159.3 . . 1 . . . . . 55 U N3 . 51144 1 57 . 1 . 1 56 56 PSU HN1 H 1 10.7 . . 1 . . . . . 56 U H1 . 51144 1 58 . 1 . 1 56 56 PSU HN3 H 1 13.66 . . 1 . . . . . 56 U H3 . 51144 1 59 . 1 . 1 56 56 PSU N1 N 15 134.5 . . 1 . . . . . 56 U N1 . 51144 1 60 . 1 . 1 56 56 PSU N3 N 15 159.3 . . 1 . . . . . 56 U N3 . 51144 1 61 . 1 . 1 64 64 G H1 H 1 12.21 . . 1 . . . . . 64 G H1 . 51144 1 62 . 1 . 1 64 64 G N1 N 15 146.9 . . 1 . . . . . 64 G N1 . 51144 1 63 . 1 . 1 65 65 G H1 H 1 11.6 . . 1 . . . . . 65 G H1 . 51144 1 64 . 1 . 1 65 65 G N1 N 15 145.7 . . 1 . . . . . 65 G N1 . 51144 1 65 . 1 . 1 71 71 G H1 H 1 12.26 . . 1 . . . . . 71 G H1 . 51144 1 66 . 1 . 1 71 71 G N1 N 15 146.6 . . 1 . . . . . 71 G N1 . 51144 1 stop_ save_ ############################# # Hydrogen exchange rates # ############################# save_H_exch_rates_1 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_1 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 1 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 283.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 1 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 1 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 9 . . 0.8 24 . . . . 51144 1 2 . 1 1 4 4 G H1 H 1 8.4 . . 0.8 73 . . . . 51144 1 3 . 1 1 5 5 G H1 H 1 8.3 . . 0.8 99 . . . . 51144 1 4 . 1 1 6 6 G H1 H 1 8.6 . . 0.8 125 . . . . 51144 1 5 . 1 1 7 7 G H1 H 1 8.3 . . 0.7 151 . . . . 51144 1 6 . 1 1 12 12 G H1 H 1 8.3 . . 0.8 277 . . . . 51144 1 7 . 1 1 23 23 G H1 H 1 8.4 . . 0.8 548 . . . . 51144 1 8 . 1 1 28 28 U H3 H 1 8 . . 0.7 668 . . . . 51144 1 9 . 1 1 30 30 G H1 H 1 7.2 . . 0.6 713 . . . . 51144 1 10 . 1 1 31 31 G H1 H 1 7.8 . . 0.7 739 . . . . 51144 1 11 . 1 1 32 32 G H1 H 1 8.6 . . 0.8 765 . . . . 51144 1 12 . 1 1 50 50 G H1 H 1 7.5 . . 0.7 1204 . . . . 51144 1 13 . 1 1 51 51 U H3 H 1 9 . . 0.8 1230 . . . . 51144 1 14 . 1 1 53 53 G H1 H 1 7.4 . . 0.7 1275 . . . . 51144 1 15 . 1 1 54 54 G H1 H 1 9.1 . . 0.8 1301 . . . . 51144 1 16 . 1 1 55 55 5MU H3 H 1 8.4 . . 0.7 1327 . . . . 51144 1 17 . 1 1 56 56 PSU H1 H 1 7.8 . . 0.7 1351 . . . . 51144 1 18 . 1 1 56 56 PSU H3 H 1 9.1 . . 0.8 1352 . . . . 51144 1 19 . 1 1 64 64 G H1 H 1 7.5 . . 0.6 1542 . . . . 51144 1 20 . 1 1 65 65 G H1 H 1 7 . . 0.7 1568 . . . . 51144 1 21 . 1 1 71 71 G H1 H 1 7.4 . . 0.6 1709 . . . . 51144 1 stop_ save_ save_H_exch_rates_2 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_2 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 2 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 290.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 2 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 2 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 8 . . 0.6 24 . . . . 51144 2 2 . 1 1 4 4 G H1 H 1 8.1 . . 0.6 73 . . . . 51144 2 3 . 1 1 5 5 G H1 H 1 7.3 . . 0.5 99 . . . . 51144 2 4 . 1 1 6 6 G H1 H 1 7.7 . . 0.5 125 . . . . 51144 2 5 . 1 1 7 7 G H1 H 1 7.8 . . 0.5 151 . . . . 51144 2 6 . 1 1 12 12 G H1 H 1 8.1 . . 0.6 277 . . . . 51144 2 7 . 1 1 23 23 G H1 H 1 8.1 . . 0.6 548 . . . . 51144 2 8 . 1 1 28 28 U H3 H 1 6.8 . . 0.4 668 . . . . 51144 2 9 . 1 1 30 30 G H1 H 1 7.5 . . 0.5 713 . . . . 51144 2 10 . 1 1 31 31 G H1 H 1 8.4 . . 0.6 739 . . . . 51144 2 11 . 1 1 32 32 G H1 H 1 7.7 . . 0.5 765 . . . . 51144 2 12 . 1 1 50 50 G H1 H 1 7 . . 0.5 1204 . . . . 51144 2 13 . 1 1 51 51 U H3 H 1 8 . . 0.6 1230 . . . . 51144 2 14 . 1 1 53 53 G H1 H 1 6.9 . . 0.5 1275 . . . . 51144 2 15 . 1 1 54 54 G H1 H 1 7.6 . . 0.5 1301 . . . . 51144 2 16 . 1 1 55 55 5MU H3 H 1 9.1 . . 0.6 1327 . . . . 51144 2 17 . 1 1 56 56 PSU H1 H 1 12.6 . . 1.6 1351 . . . . 51144 2 18 . 1 1 56 56 PSU H3 H 1 8.2 . . 0.5 1352 . . . . 51144 2 19 . 1 1 64 64 G H1 H 1 6.9 . . 0.4 1542 . . . . 51144 2 20 . 1 1 65 65 G H1 H 1 8.3 . . 0.6 1568 . . . . 51144 2 21 . 1 1 71 71 G H1 H 1 7.3 . . 0.5 1709 . . . . 51144 2 stop_ save_ save_H_exch_rates_3 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_3 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 3 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 297.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 3 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 3 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 6.6 . . 0.3 24 . . . . 51144 3 2 . 1 1 4 4 G H1 H 1 7.4 . . 0.4 73 . . . . 51144 3 3 . 1 1 5 5 G H1 H 1 6.6 . . 0.4 99 . . . . 51144 3 4 . 1 1 6 6 G H1 H 1 6.7 . . 0.4 125 . . . . 51144 3 5 . 1 1 7 7 G H1 H 1 6.2 . . 0.3 151 . . . . 51144 3 6 . 1 1 12 12 G H1 H 1 8.4 . . 0.5 277 . . . . 51144 3 7 . 1 1 23 23 G H1 H 1 7.4 . . 0.4 548 . . . . 51144 3 8 . 1 1 28 28 U H3 H 1 5.1 . . 0.3 668 . . . . 51144 3 9 . 1 1 30 30 G H1 H 1 6.3 . . 0.3 713 . . . . 51144 3 10 . 1 1 31 31 G H1 H 1 7.9 . . 0.4 739 . . . . 51144 3 11 . 1 1 32 32 G H1 H 1 6.7 . . 0.4 765 . . . . 51144 3 12 . 1 1 50 50 G H1 H 1 6.4 . . 0.3 1204 . . . . 51144 3 13 . 1 1 51 51 U H3 H 1 6.6 . . 0.3 1230 . . . . 51144 3 14 . 1 1 53 53 G H1 H 1 6.5 . . 0.3 1275 . . . . 51144 3 15 . 1 1 54 54 G H1 H 1 7.7 . . 0.4 1301 . . . . 51144 3 16 . 1 1 55 55 5MU H3 H 1 6 . . 0.3 1327 . . . . 51144 3 17 . 1 1 56 56 PSU H1 H 1 7.8 . . 0.4 1351 . . . . 51144 3 18 . 1 1 56 56 PSU H3 H 1 7.7 . . 0.4 1352 . . . . 51144 3 19 . 1 1 64 64 G H1 H 1 6 . . 0.3 1542 . . . . 51144 3 20 . 1 1 65 65 G H1 H 1 7.8 . . 0.4 1568 . . . . 51144 3 21 . 1 1 71 71 G H1 H 1 6.7 . . 0.4 1709 . . . . 51144 3 stop_ save_ save_H_exch_rates_4 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_4 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 4 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 304.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 4 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 4 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 6.2 . . 0.6 24 . . . . 51144 4 2 . 1 1 4 4 G H1 H 1 6.9 . . 0.8 73 . . . . 51144 4 3 . 1 1 5 5 G H1 H 1 5.9 . . 0.7 99 . . . . 51144 4 4 . 1 1 6 6 G H1 H 1 6.2 . . 0.6 125 . . . . 51144 4 5 . 1 1 7 7 G H1 H 1 5.2 . . 0.5 151 . . . . 51144 4 6 . 1 1 12 12 G H1 H 1 5.5 . . 0.5 277 . . . . 51144 4 7 . 1 1 23 23 G H1 H 1 6.9 . . 0.8 548 . . . . 51144 4 8 . 1 1 28 28 U H3 H 1 5.6 . . 0.5 668 . . . . 51144 4 9 . 1 1 30 30 G H1 H 1 6.1 . . 0.6 713 . . . . 51144 4 10 . 1 1 31 31 G H1 H 1 6.9 . . 0.7 739 . . . . 51144 4 11 . 1 1 32 32 G H1 H 1 6.2 . . 0.6 765 . . . . 51144 4 12 . 1 1 50 50 G H1 H 1 7.2 . . 0.8 1204 . . . . 51144 4 13 . 1 1 51 51 U H3 H 1 6.2 . . 0.6 1230 . . . . 51144 4 14 . 1 1 53 53 G H1 H 1 5.9 . . 0.6 1275 . . . . 51144 4 15 . 1 1 54 54 G H1 H 1 7.1 . . 0.7 1301 . . . . 51144 4 16 . 1 1 55 55 5MU H3 H 1 5 . . 0.4 1327 . . . . 51144 4 17 . 1 1 56 56 PSU H1 H 1 8.5 . . 0.7 1351 . . . . 51144 4 18 . 1 1 56 56 PSU H3 H 1 8.1 . . 0.7 1352 . . . . 51144 4 19 . 1 1 64 64 G H1 H 1 5.4 . . 0.5 1542 . . . . 51144 4 20 . 1 1 65 65 G H1 H 1 9.2 . . 1 1568 . . . . 51144 4 21 . 1 1 71 71 G H1 H 1 6.1 . . 0.6 1709 . . . . 51144 4 stop_ save_ save_H_exch_rates_5 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_5 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 5 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 311.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 5 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 5 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 7.3 . . 0.5 24 . . . . 51144 5 2 . 1 1 4 4 G H1 H 1 6.9 . . 0.8 73 . . . . 51144 5 3 . 1 1 5 5 G H1 H 1 5.9 . . 0.7 99 . . . . 51144 5 4 . 1 1 6 6 G H1 H 1 6.2 . . 0.6 125 . . . . 51144 5 5 . 1 1 7 7 G H1 H 1 5.2 . . 0.5 151 . . . . 51144 5 6 . 1 1 12 12 G H1 H 1 5.5 . . 0.5 277 . . . . 51144 5 7 . 1 1 23 23 G H1 H 1 6.9 . . 0.8 548 . . . . 51144 5 8 . 1 1 28 28 U H3 H 1 5.6 . . 0.5 668 . . . . 51144 5 9 . 1 1 30 30 G H1 H 1 6.1 . . 0.6 713 . . . . 51144 5 10 . 1 1 31 31 G H1 H 1 6.9 . . 0.7 739 . . . . 51144 5 11 . 1 1 32 32 G H1 H 1 6.2 . . 0.6 765 . . . . 51144 5 12 . 1 1 50 50 G H1 H 1 7.2 . . 0.8 1204 . . . . 51144 5 13 . 1 1 51 51 U H3 H 1 6.2 . . 0.6 1230 . . . . 51144 5 14 . 1 1 53 53 G H1 H 1 5.9 . . 0.6 1275 . . . . 51144 5 15 . 1 1 54 54 G H1 H 1 7.1 . . 0.7 1301 . . . . 51144 5 16 . 1 1 55 55 5MU H3 H 1 5 . . 0.4 1327 . . . . 51144 5 17 . 1 1 56 56 PSU H1 H 1 8.5 . . 0.7 1351 . . . . 51144 5 18 . 1 1 56 56 PSU H3 H 1 8.1 . . 0.7 1352 . . . . 51144 5 19 . 1 1 64 64 G H1 H 1 5.4 . . 0.5 1542 . . . . 51144 5 20 . 1 1 65 65 G H1 H 1 9.2 . . 1 1568 . . . . 51144 5 21 . 1 1 71 71 G H1 H 1 6.1 . . 0.6 1709 . . . . 51144 5 stop_ save_ save_H_exch_rates_6 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_6 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 6 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 318.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 6 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 6 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 11.3 . . 1 24 . . . . 51144 6 2 . 1 1 4 4 G H1 H 1 5.9 . . 0.5 73 . . . . 51144 6 3 . 1 1 5 5 G H1 H 1 5.4 . . 0.5 99 . . . . 51144 6 4 . 1 1 6 6 G H1 H 1 6.3 . . 0.5 125 . . . . 51144 6 5 . 1 1 7 7 G H1 H 1 5.4 . . 0.5 151 . . . . 51144 6 6 . 1 1 12 12 G H1 H 1 10.5 . . 0.9 277 . . . . 51144 6 7 . 1 1 23 23 G H1 H 1 5.9 . . 0.5 548 . . . . 51144 6 8 . 1 1 28 28 U H3 H 1 2 . . 0.2 668 . . . . 51144 6 9 . 1 1 30 30 G H1 H 1 10.6 . . 0.9 713 . . . . 51144 6 10 . 1 1 31 31 G H1 H 1 8.9 . . 0.8 739 . . . . 51144 6 11 . 1 1 32 32 G H1 H 1 6.3 . . 0.5 765 . . . . 51144 6 12 . 1 1 50 50 G H1 H 1 6.7 . . 0.6 1204 . . . . 51144 6 13 . 1 1 51 51 U H3 H 1 11.3 . . 1 1230 . . . . 51144 6 14 . 1 1 53 53 G H1 H 1 6.5 . . 0.6 1275 . . . . 51144 6 15 . 1 1 54 54 G H1 H 1 6.3 . . 0.5 1301 . . . . 51144 6 16 . 1 1 55 55 5MU H3 H 1 6 . . 0.4 1327 . . . . 51144 6 17 . 1 1 56 56 PSU H1 H 1 70 . . 10 1351 . . . . 51144 6 18 . 1 1 56 56 PSU H3 H 1 17.1 . . 1.5 1352 . . . . 51144 6 19 . 1 1 64 64 G H1 H 1 8.7 . . 0.8 1542 . . . . 51144 6 20 . 1 1 65 65 G H1 H 1 9.9 . . 0.9 1568 . . . . 51144 6 21 . 1 1 71 71 G H1 H 1 4.6 . . 0.4 1709 . . . . 51144 6 stop_ save_ save_H_exch_rates_7 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_7 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 7 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 320.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 7 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 7 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 11.3 . . 1 24 . . . . 51144 7 2 . 1 1 4 4 G H1 H 1 5.9 . . 0.5 73 . . . . 51144 7 3 . 1 1 5 5 G H1 H 1 5.4 . . 0.5 99 . . . . 51144 7 4 . 1 1 6 6 G H1 H 1 6.3 . . 0.5 125 . . . . 51144 7 5 . 1 1 7 7 G H1 H 1 5.4 . . 0.5 151 . . . . 51144 7 6 . 1 1 12 12 G H1 H 1 10.5 . . 0.9 277 . . . . 51144 7 7 . 1 1 23 23 G H1 H 1 5.9 . . 0.5 548 . . . . 51144 7 8 . 1 1 28 28 U H3 H 1 1.5 . . 0.1 668 . . . . 51144 7 9 . 1 1 30 30 G H1 H 1 10.6 . . 0.9 713 . . . . 51144 7 10 . 1 1 31 31 G H1 H 1 8.9 . . 0.8 739 . . . . 51144 7 11 . 1 1 32 32 G H1 H 1 6.3 . . 0.5 765 . . . . 51144 7 12 . 1 1 50 50 G H1 H 1 6.7 . . 0.6 1204 . . . . 51144 7 13 . 1 1 51 51 U H3 H 1 11.3 . . 1 1230 . . . . 51144 7 14 . 1 1 53 53 G H1 H 1 6.5 . . 0.6 1275 . . . . 51144 7 15 . 1 1 54 54 G H1 H 1 6.2 . . 0.5 1301 . . . . 51144 7 16 . 1 1 55 55 5MU H3 H 1 6 . . 0.4 1327 . . . . 51144 7 17 . 1 1 56 56 PSU H1 H 1 24 . . 2 1351 . . . . 51144 7 18 . 1 1 56 56 PSU H3 H 1 19.2 . . 1.5 1352 . . . . 51144 7 19 . 1 1 64 64 G H1 H 1 8.7 . . 0.8 1542 . . . . 51144 7 20 . 1 1 65 65 G H1 H 1 9.9 . . 0.9 1568 . . . . 51144 7 21 . 1 1 71 71 G H1 H 1 4.6 . . 0.4 1709 . . . . 51144 7 stop_ save_ save_H_exch_rates_8 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_8 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 8 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 323.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 8 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 8 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 33.4 . . 12.6 24 . . . . 51144 8 2 . 1 1 4 4 G H1 H 1 6.2 . . 1.8 73 . . . . 51144 8 3 . 1 1 5 5 G H1 H 1 5.2 . . 1.5 99 . . . . 51144 8 4 . 1 1 6 6 G H1 H 1 6.7 . . 2 125 . . . . 51144 8 5 . 1 1 7 7 G H1 H 1 5.8 . . 1.6 151 . . . . 51144 8 6 . 1 1 12 12 G H1 H 1 8.7 . . 1.2 277 . . . . 51144 8 7 . 1 1 23 23 G H1 H 1 6.2 . . 1.8 548 . . . . 51144 8 8 . 1 1 30 30 G H1 H 1 77.9 . . 13.3 713 . . . . 51144 8 9 . 1 1 31 31 G H1 H 1 34.3 . . 12.5 739 . . . . 51144 8 10 . 1 1 32 32 G H1 H 1 6.7 . . 2 765 . . . . 51144 8 11 . 1 1 50 50 G H1 H 1 13.2 . . 4.3 1204 . . . . 51144 8 12 . 1 1 51 51 U H3 H 1 33.4 . . 12.6 1230 . . . . 51144 8 13 . 1 1 53 53 G H1 H 1 7.9 . . 2 1275 . . . . 51144 8 14 . 1 1 54 54 G H1 H 1 5.5 . . 1.5 1301 . . . . 51144 8 15 . 1 1 55 55 5MU H3 H 1 55.1 . . 4.6 1327 . . . . 51144 8 16 . 1 1 56 56 PSU H3 H 1 90 . . 20 1352 . . . . 51144 8 17 . 1 1 64 64 G H1 H 1 5.9 . . 1.5 1542 . . . . 51144 8 18 . 1 1 65 65 G H1 H 1 49.7 . . 15.3 1568 . . . . 51144 8 19 . 1 1 71 71 G H1 H 1 7.9 . . 2.1 1709 . . . . 51144 8 stop_ save_ save_H_exch_rates_9 _H_exch_rate_list.Sf_category H_exch_rates _H_exch_rate_list.Sf_framecode H_exch_rates_9 _H_exch_rate_list.Entry_ID 51144 _H_exch_rate_list.ID 9 _H_exch_rate_list.Name 'H exchange' _H_exch_rate_list.Sample_condition_list_ID 1 _H_exch_rate_list.Sample_condition_list_label $sample_conditions_1 _H_exch_rate_list.Val_units s-1 _H_exch_rate_list.Details 'Temperature: 328.' _H_exch_rate_list.Text_data_format . _H_exch_rate_list.Text_data . loop_ _H_exch_rate_experiment.Experiment_ID _H_exch_rate_experiment.Experiment_name _H_exch_rate_experiment.Sample_ID _H_exch_rate_experiment.Sample_label _H_exch_rate_experiment.Sample_state _H_exch_rate_experiment.Entry_ID _H_exch_rate_experiment.H_exch_rate_list_ID 12 '2D water selective inversion recovery' . . . 51144 9 stop_ loop_ _H_exch_rate_software.Software_ID _H_exch_rate_software.Software_label _H_exch_rate_software.Method_ID _H_exch_rate_software.Method_label _H_exch_rate_software.Entry_ID _H_exch_rate_software.H_exch_rate_list_ID 4 $software_4 . . 51144 9 stop_ loop_ _H_exch_rate.ID _H_exch_rate.Assembly_atom_ID _H_exch_rate.Entity_assembly_ID _H_exch_rate.Entity_ID _H_exch_rate.Comp_index_ID _H_exch_rate.Seq_ID _H_exch_rate.Comp_ID _H_exch_rate.Atom_ID _H_exch_rate.Atom_type _H_exch_rate.Atom_isotope_number _H_exch_rate.Val _H_exch_rate.Val_min _H_exch_rate.Val_max _H_exch_rate.Val_err _H_exch_rate.Resonance_ID _H_exch_rate.Auth_entity_assembly_ID _H_exch_rate.Auth_seq_ID _H_exch_rate.Auth_comp_ID _H_exch_rate.Auth_atom_ID _H_exch_rate.Entry_ID _H_exch_rate.H_exch_rate_list_ID 1 . 1 1 2 2 G H1 H 1 7.6 . . 1.4 24 . . . . 51144 9 2 . 1 1 4 4 G H1 H 1 7.3 . . 1.2 73 . . . . 51144 9 3 . 1 1 5 5 G H1 H 1 41 . . 10 99 . . . . 51144 9 4 . 1 1 6 6 G H1 H 1 7.6 . . 0.4 125 . . . . 51144 9 5 . 1 1 7 7 G H1 H 1 7.3 . . 1.2 151 . . . . 51144 9 6 . 1 1 12 12 G H1 H 1 25 . . 5 277 . . . . 51144 9 7 . 1 1 23 23 G H1 H 1 7.3 . . 1.2 548 . . . . 51144 9 8 . 1 1 31 31 G H1 H 1 43 . . 12 739 . . . . 51144 9 9 . 1 1 32 32 G H1 H 1 7.6 . . 0.4 765 . . . . 51144 9 10 . 1 1 50 50 G H1 H 1 8.6 . . 1.6 1204 . . . . 51144 9 11 . 1 1 51 51 U H3 H 1 7.6 . . 1.4 1230 . . . . 51144 9 12 . 1 1 53 53 G H1 H 1 32 . . 8 1275 . . . . 51144 9 13 . 1 1 54 54 G H1 H 1 8.6 . . 1.6 1301 . . . . 51144 9 14 . 1 1 56 56 PSU H3 H 1 90 . . 20 1352 . . . . 51144 9 15 . 1 1 64 64 G H1 H 1 11 . . 2 1542 . . . . 51144 9 16 . 1 1 65 65 G H1 H 1 90 . . 20 1568 . . . . 51144 9 17 . 1 1 71 71 G H1 H 1 28 . . 6 1709 . . . . 51144 9 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51144 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name hetNOE _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 9 '1H-15N heteronoe' . . . 51144 1 10 '1H-15N heteronoe' . . . 51144 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $software_2 . . 51144 1 6 $software_6 . . 51144 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 G H1 H 1 . 1 1 2 2 G N1 N 15 0.633574881 0.032491304 24 44 . . . . . . . . 51144 1 2 . 1 1 4 4 G H1 H 1 . 1 1 4 4 G N1 N 15 0.644785966 0.015599935 73 93 . . . . . . . . 51144 1 3 . 1 1 5 5 G H1 H 1 . 1 1 5 5 G N1 N 15 0.722290906 0.030993736 99 119 . . . . . . . . 51144 1 4 . 1 1 6 6 G H1 H 1 . 1 1 6 6 G N1 N 15 0.680390289 0.016809765 125 145 . . . . . . . . 51144 1 5 . 1 1 7 7 G H1 H 1 . 1 1 7 7 G N1 N 15 0.852796636 0.056345415 151 171 . . . . . . . . 51144 1 6 . 1 1 8 8 4SU H3 H 1 . 1 1 8 8 4SU N3 N 15 0.735566042 0.052686138 177 196 . . . . . . . . 51144 1 7 . 1 1 12 12 G H1 H 1 . 1 1 12 12 G N1 N 15 0.700061724 0.034221553 277 297 . . . . . . . . 51144 1 8 . 1 1 15 15 G H1 H 1 . 1 1 15 15 G N1 N 15 0.744463466 0.085481262 352 372 . . . . . . . . 51144 1 9 . 1 1 19 19 G H1 H 1 . 1 1 19 19 G N1 N 15 0.676276581 0.034834274 446 466 . . . . . . . . 51144 1 10 . 1 1 21 21 H2U H1 H 1 . 1 1 21 21 H2U N3 N 15 0.074576951 0.111960979 472 519 . . . . . . . . 51144 1 11 . 1 1 23 23 G H1 H 1 . 1 1 23 23 G N1 N 15 0.644785966 0.015599935 548 568 . . . . . . . . 51144 1 12 . 1 1 25 25 U H3 H 1 . 1 1 25 25 U N3 N 15 0.446578088 0.075398195 597 616 . . . . . . . . 51144 1 13 . 1 1 28 28 U H3 H 1 . 1 1 28 28 U N3 N 15 0.748966394 0.059932839 668 687 . . . . . . . . 51144 1 14 . 1 1 30 30 G H1 H 1 . 1 1 30 30 G N1 N 15 0.766122905 0.036765236 713 733 . . . . . . . . 51144 1 15 . 1 1 31 31 G H1 H 1 . 1 1 31 31 G N1 N 15 0.489032878 0.109307815 739 759 . . . . . . . . 51144 1 16 . 1 1 32 32 G H1 H 1 . 1 1 32 32 G N1 N 15 0.680390289 0.016809765 765 785 . . . . . . . . 51144 1 17 . 1 1 50 50 G H1 H 1 . 1 1 50 50 G N1 N 15 0.581649175 0.024322085 1204 1224 . . . . . . . . 51144 1 18 . 1 1 51 51 U H3 H 1 . 1 1 51 51 U N3 N 15 0.753588064 0.026938041 1230 1249 . . . . . . . . 51144 1 19 . 1 1 53 53 G H1 H 1 . 1 1 53 53 G N1 N 15 0.838094814 0.024270762 1275 1295 . . . . . . . . 51144 1 20 . 1 1 54 54 G H1 H 1 . 1 1 54 54 G N1 N 15 0.758923948 0.027095114 1301 1321 . . . . . . . . 51144 1 21 . 1 1 55 55 5MU H3 H 1 . 1 1 55 55 5MU N3 N 15 0.740857388 0.01583736 1327 1348 . . . . . . . . 51144 1 22 . 1 1 56 56 PSU H1 H 1 . 1 1 56 56 PSU N1 N 15 0.790072555 0.023104054 1351 1369 . . . . . . . . 51144 1 23 . 1 1 56 56 PSU H3 H 1 . 1 1 56 56 PSU N3 N 15 0.738272414 0.020607073 1352 1370 . . . . . . . . 51144 1 24 . 1 1 64 64 G H1 H 1 . 1 1 64 64 G N1 N 15 0.786827093 0.025689073 1542 1562 . . . . . . . . 51144 1 25 . 1 1 65 65 G H1 H 1 . 1 1 65 65 G N1 N 15 0.66250649 0.027003259 1568 1588 . . . . . . . . 51144 1 26 . 1 1 71 71 G H1 H 1 . 1 1 71 71 G N1 N 15 0.699477715 0.019412094 1709 1729 . . . . . . . . 51144 1 stop_ save_ save_heteronucl_NOEs_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_2 _Heteronucl_NOE_list.Entry_ID 51144 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Name hetNOE _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 9 '1H-15N heteronoe' . . . 51144 2 10 '1H-15N heteronoe' . . . 51144 2 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $software_2 . . 51144 2 6 $software_6 . . 51144 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 2 2 G H1 H 1 . 1 1 2 2 G N1 N 15 0.592327265 0.016392713 24 44 . . . . . . . . 51144 2 2 . 1 1 4 4 G H1 H 1 . 1 1 4 4 G N1 N 15 0.665408536 0.010563775 73 93 . . . . . . . . 51144 2 3 . 1 1 5 5 G H1 H 1 . 1 1 5 5 G N1 N 15 0.748434868 0.016176755 99 119 . . . . . . . . 51144 2 4 . 1 1 6 6 G H1 H 1 . 1 1 6 6 G N1 N 15 0.640706134 0.011675199 125 145 . . . . . . . . 51144 2 5 . 1 1 7 7 G H1 H 1 . 1 1 7 7 G N1 N 15 0.81857537 0.024045736 151 171 . . . . . . . . 51144 2 6 . 1 1 8 8 4SU H3 H 1 . 1 1 8 8 4SU N3 N 15 0.925830401 0.092788318 177 196 . . . . . . . . 51144 2 7 . 1 1 12 12 G H1 H 1 . 1 1 12 12 G N1 N 15 0.787847435 0.03182495 277 297 . . . . . . . . 51144 2 8 . 1 1 15 15 G H1 H 1 . 1 1 15 15 G N1 N 15 0.643882949 0.048806644 352 372 . . . . . . . . 51144 2 9 . 1 1 19 19 G H1 H 1 . 1 1 19 19 G N1 N 15 0.800014382 0.025429408 446 466 . . . . . . . . 51144 2 10 . 1 1 21 21 H2U H1 H 1 . 1 1 21 21 H2U N3 N 15 0.136012773 0.043058721 472 519 . . . . . . . . 51144 2 11 . 1 1 23 23 G H1 H 1 . 1 1 23 23 G N1 N 15 0.665408536 0.010563775 548 568 . . . . . . . . 51144 2 12 . 1 1 25 25 U H3 H 1 . 1 1 25 25 U N3 N 15 0.744027806 0.094667139 597 616 . . . . . . . . 51144 2 13 . 1 1 28 28 U H3 H 1 . 1 1 28 28 U N3 N 15 0.961494598 0.090647128 668 687 . . . . . . . . 51144 2 14 . 1 1 30 30 G H1 H 1 . 1 1 30 30 G N1 N 15 0.618030094 0.035425397 713 733 . . . . . . . . 51144 2 15 . 1 1 31 31 G H1 H 1 . 1 1 31 31 G N1 N 15 0.662660883 0.049851355 739 759 . . . . . . . . 51144 2 16 . 1 1 32 32 G H1 H 1 . 1 1 32 32 G N1 N 15 0.640706134 0.011675199 765 785 . . . . . . . . 51144 2 17 . 1 1 50 50 G H1 H 1 . 1 1 50 50 G N1 N 15 0.654956754 0.024169931 1204 1224 . . . . . . . . 51144 2 18 . 1 1 51 51 U H3 H 1 . 1 1 51 51 U N3 N 15 0.651086554 0.02313719 1230 1249 . . . . . . . . 51144 2 19 . 1 1 53 53 G H1 H 1 . 1 1 53 53 G N1 N 15 0.731540881 0.016044163 1275 1295 . . . . . . . . 51144 2 20 . 1 1 54 54 G H1 H 1 . 1 1 54 54 G N1 N 15 0.60413576 0.018410167 1301 1321 . . . . . . . . 51144 2 21 . 1 1 55 55 5MU H3 H 1 . 1 1 55 55 5MU N3 N 15 0.648438986 0.016631641 1327 1348 . . . . . . . . 51144 2 22 . 1 1 56 56 PSU H1 H 1 . 1 1 56 56 PSU N1 N 15 0.825090076 0.019342942 1351 1369 . . . . . . . . 51144 2 23 . 1 1 56 56 PSU H3 H 1 . 1 1 56 56 PSU N3 N 15 0.688534962 0.016905123 1352 1370 . . . . . . . . 51144 2 24 . 1 1 64 64 G H1 H 1 . 1 1 64 64 G N1 N 15 0.654415785 0.020166895 1542 1562 . . . . . . . . 51144 2 25 . 1 1 65 65 G H1 H 1 . 1 1 65 65 G N1 N 15 0.764222907 0.017845234 1568 1588 . . . . . . . . 51144 2 26 . 1 1 71 71 G H1 H 1 . 1 1 71 71 G N1 N 15 0.461498911 0.024936908 1709 1729 . . . . . . . . 51144 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51144 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name T1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 'T1/R1 relaxation' . . . 51144 1 5 'T1/R1 relaxation' . . . 51144 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $software_2 . . 51144 1 6 $software_6 . . 51144 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 G N1 N 15 0.565423049 0.02310676 44 . . . . 51144 1 2 . 1 1 4 4 G N1 N 15 0.599044405 0.012142258 93 . . . . 51144 1 3 . 1 1 5 5 G N1 N 15 0.571967539 0.019515673 119 . . . . 51144 1 4 . 1 1 6 6 G N1 N 15 0.561869849 0.015074906 145 . . . . 51144 1 5 . 1 1 7 7 G N1 N 15 0.690500127 0.095223522 171 . . . . 51144 1 6 . 1 1 12 12 G N1 N 15 0.528261069 0.02497967 297 . . . . 51144 1 7 . 1 1 15 15 G N1 N 15 0.415294709 0.027311548 372 . . . . 51144 1 8 . 1 1 19 19 G N1 N 15 0.484445847 0.039687447 466 . . . . 51144 1 9 . 1 1 21 21 H2U N3 N 15 0.576823468 0.029656382 519 . . . . 51144 1 10 . 1 1 23 23 G N1 N 15 0.599044405 0.012142258 568 . . . . 51144 1 11 . 1 1 25 25 U N3 N 15 0.445616525 0.01254284 616 . . . . 51144 1 12 . 1 1 28 28 U N3 N 15 0.843703652 0.263091755 687 . . . . 51144 1 13 . 1 1 30 30 G N1 N 15 0.521692264 0.039823952 733 . . . . 51144 1 14 . 1 1 31 31 G N1 N 15 0.555125193 0.078597794 759 . . . . 51144 1 15 . 1 1 32 32 G N1 N 15 0.561869849 0.015074906 785 . . . . 51144 1 16 . 1 1 50 50 G N1 N 15 0.449286142 0.024111623 1224 . . . . 51144 1 17 . 1 1 51 51 U N3 N 15 0.425575052 0.016196251 1249 . . . . 51144 1 18 . 1 1 53 53 G N1 N 15 0.571919645 0.029436154 1295 . . . . 51144 1 19 . 1 1 54 54 G N1 N 15 0.560091334 0.022905017 1321 . . . . 51144 1 20 . 1 1 55 55 5MU N3 N 15 0.41347861 0.065650044 1348 . . . . 51144 1 21 . 1 1 56 56 PSU N1 N 15 0.612481994 0.019327505 1369 . . . . 51144 1 22 . 1 1 56 56 PSU N3 N 15 0.428091007 0.013819145 1370 . . . . 51144 1 23 . 1 1 64 64 G N1 N 15 0.585421738 0.019393029 1562 . . . . 51144 1 24 . 1 1 65 65 G N1 N 15 0.617337404 0.033722168 1588 . . . . 51144 1 25 . 1 1 71 71 G N1 N 15 0.590774409 0.021238484 1729 . . . . 51144 1 stop_ save_ save_heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_2 _Heteronucl_T1_list.Entry_ID 51144 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Name T1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 800 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 4 'T1/R1 relaxation' . . . 51144 2 5 'T1/R1 relaxation' . . . 51144 2 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $software_2 . . 51144 2 6 $software_6 . . 51144 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 2 2 G N1 N 15 0.493673319 0.032489224 44 . . . . 51144 2 2 . 1 1 4 4 G N1 N 15 0.438137024 0.023683037 93 . . . . 51144 2 3 . 1 1 5 5 G N1 N 15 0.406589062 0.036093464 119 . . . . 51144 2 4 . 1 1 6 6 G N1 N 15 0.440263086 0.022626091 145 . . . . 51144 2 5 . 1 1 7 7 G N1 N 15 0.426214827 0.045190931 171 . . . . 51144 2 6 . 1 1 8 8 4SU N3 N 15 0.607917765 0.972501336 196 . . . . 51144 2 7 . 1 1 12 12 G N1 N 15 0.439077492 0.053756554 297 . . . . 51144 2 8 . 1 1 15 15 G N1 N 15 0.448919032 0.19737875 372 . . . . 51144 2 9 . 1 1 19 19 G N1 N 15 0.458076397 0.031653798 466 . . . . 51144 2 10 . 1 1 21 21 H2U N3 N 15 0.510592761 0.58484214 519 . . . . 51144 2 11 . 1 1 23 23 G N1 N 15 0.438137024 0.023683037 568 . . . . 51144 2 12 . 1 1 25 25 U N3 N 15 0.277142825 0.158017282 616 . . . . 51144 2 13 . 1 1 28 28 U N3 N 15 0.252069652 0.183542396 687 . . . . 51144 2 14 . 1 1 30 30 G N1 N 15 0.408339869 0.084649441 733 . . . . 51144 2 15 . 1 1 31 31 G N1 N 15 0.330210776 0.306211001 759 . . . . 51144 2 16 . 1 1 32 32 G N1 N 15 0.440263086 0.022626091 785 . . . . 51144 2 17 . 1 1 50 50 G N1 N 15 0.324671018 0.040149943 1224 . . . . 51144 2 18 . 1 1 51 51 U N3 N 15 0.330445518 0.023916661 1249 . . . . 51144 2 19 . 1 1 53 53 G N1 N 15 0.419758898 0.023592449 1295 . . . . 51144 2 20 . 1 1 54 54 G N1 N 15 0.40511696 0.032643716 1321 . . . . 51144 2 21 . 1 1 55 55 5MU N3 N 15 0.3296702 0.033869105 1348 . . . . 51144 2 22 . 1 1 56 56 PSU N1 N 15 0.456512379 0.027168671 1369 . . . . 51144 2 23 . 1 1 56 56 PSU N3 N 15 0.339913551 0.018750519 1370 . . . . 51144 2 24 . 1 1 64 64 G N1 N 15 0.364667856 0.026868969 1562 . . . . 51144 2 25 . 1 1 65 65 G N1 N 15 0.313901068 0.035760563 1588 . . . . 51144 2 26 . 1 1 71 71 G N1 N 15 0.461498911 0.024936908 1729 . . . . 51144 2 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51144 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name T2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving and temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 7 'T2/R2 relaxation' . . . 51144 1 8 'T2/R2 relaxation' . . . 51144 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $software_2 . . 51144 1 6 $software_6 . . 51144 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 G N1 N 15 20.44558661 0.891591827 . . 44 . . . . 51144 1 2 . 1 1 4 4 G N1 N 15 19.60922134 0.470813885 . . 93 . . . . 51144 1 3 . 1 1 5 5 G N1 N 15 18.26285903 0.655641775 . . 119 . . . . 51144 1 4 . 1 1 6 6 G N1 N 15 20.24950101 0.573231263 . . 145 . . . . 51144 1 5 . 1 1 7 7 G N1 N 15 22.9189612 1.431388911 . . 171 . . . . 51144 1 6 . 1 1 8 8 4SU N3 N 15 28.50283783 4.50290942 . . 196 . . . . 51144 1 7 . 1 1 12 12 G N1 N 15 16.93582245 1.012951963 . . 297 . . . . 51144 1 8 . 1 1 15 15 G N1 N 15 20.26310991 4.327161364 . . 372 . . . . 51144 1 9 . 1 1 19 19 G N1 N 15 21.16399154 1.109780571 . . 466 . . . . 51144 1 10 . 1 1 21 21 H2U N3 N 15 7.609562891 9.432941593 . . 519 . . . . 51144 1 11 . 1 1 23 23 G N1 N 15 19.60922134 0.470813885 . . 568 . . . . 51144 1 12 . 1 1 25 25 U N3 N 15 26.32048806 3.947446329 . . 616 . . . . 51144 1 13 . 1 1 28 28 U N3 N 15 20.1613822 1.640260438 . . 687 . . . . 51144 1 14 . 1 1 30 30 G N1 N 15 16.99269901 2.067237302 . . 733 . . . . 51144 1 15 . 1 1 31 31 G N1 N 15 14.68181098 2.654725959 . . 759 . . . . 51144 1 16 . 1 1 32 32 G N1 N 15 20.24950101 0.573231263 . . 785 . . . . 51144 1 17 . 1 1 50 50 G N1 N 15 24.51058644 1.409455664 . . 1224 . . . . 51144 1 18 . 1 1 51 51 U N3 N 15 23.08760998 0.767925143 . . 1249 . . . . 51144 1 19 . 1 1 53 53 G N1 N 15 17.42411312 0.681452424 . . 1295 . . . . 51144 1 20 . 1 1 54 54 G N1 N 15 20.86554612 0.940765785 . . 1321 . . . . 51144 1 21 . 1 1 55 55 5MU N3 N 15 19.38376681 0.516429098 . . 1348 . . . . 51144 1 22 . 1 1 56 56 PSU N1 N 15 21.92012203 0.831507405 . . 1369 . . . . 51144 1 23 . 1 1 56 56 PSU N3 N 15 24.13787083 0.661074536 . . 1370 . . . . 51144 1 24 . 1 1 64 64 G N1 N 15 21.75998858 1.010090836 . . 1562 . . . . 51144 1 25 . 1 1 65 65 G N1 N 15 22.65147406 1.434739102 . . 1588 . . . . 51144 1 26 . 1 1 71 71 G N1 N 15 19.22519879 0.74100982 . . 1729 . . . . 51144 1 stop_ save_ save_heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_2 _Heteronucl_T2_list.Entry_ID 51144 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Name T2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving and temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 800 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 7 'T2/R2 relaxation' . . . 51144 2 8 'T2/R2 relaxation' . . . 51144 2 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $software_2 . . 51144 2 6 $software_6 . . 51144 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 2 2 G N1 N 15 19.85355679 1.730326345 . . 44 . . . . 51144 2 2 . 1 1 4 4 G N1 N 15 15.86828635 1.855095803 . . 93 . . . . 51144 2 3 . 1 1 5 5 G N1 N 15 16.35151805 2.298708867 . . 119 . . . . 51144 2 4 . 1 1 6 6 G N1 N 15 16.00171998 1.922732317 . . 145 . . . . 51144 2 5 . 1 1 7 7 G N1 N 15 14.71376728 4.499959345 . . 171 . . . . 51144 2 6 . 1 1 12 12 G N1 N 15 17.68180606 3.143287007 . . 297 . . . . 51144 2 7 . 1 1 15 15 G N1 N 15 14.20436869 65.25827807 . . 372 . . . . 51144 2 8 . 1 1 19 19 G N1 N 15 20.76151386 1.83117306 . . 466 . . . . 51144 2 9 . 1 1 23 23 G N1 N 15 15.86828635 1.855095803 . . 568 . . . . 51144 2 10 . 1 1 28 28 U N3 N 15 12.28421864 33.78913095 . . 687 . . . . 51144 2 11 . 1 1 30 30 G N1 N 15 11.89607259 4.513826698 . . 733 . . . . 51144 2 12 . 1 1 31 31 G N1 N 15 15.13484206 117.6947395 . . 759 . . . . 51144 2 13 . 1 1 32 32 G N1 N 15 16.00171998 1.922732317 . . 785 . . . . 51144 2 14 . 1 1 50 50 G N1 N 15 14.94391444 4.086863543 . . 1224 . . . . 51144 2 15 . 1 1 51 51 U N3 N 15 19.5048821 1.626366234 . . 1249 . . . . 51144 2 16 . 1 1 53 53 G N1 N 15 20.15585699 2.128652436 . . 1295 . . . . 51144 2 17 . 1 1 54 54 G N1 N 15 14.11297487 2.880973601 . . 1321 . . . . 51144 2 18 . 1 1 55 55 5MU N3 N 15 19.43207672 1.586974058 . . 1348 . . . . 51144 2 19 . 1 1 56 56 PSU N1 N 15 24.82109752 0.419631544 . . 1369 . . . . 51144 2 20 . 1 1 56 56 PSU N3 N 15 25.41128118 0.03009014 . . 1370 . . . . 51144 2 21 . 1 1 64 64 G N1 N 15 16.54575761 2.877376282 . . 1562 . . . . 51144 2 22 . 1 1 65 65 G N1 N 15 20.43924649 3.30103415 . . 1588 . . . . 51144 2 23 . 1 1 71 71 G N1 N 15 20.83064484 1.599337883 . . 1729 . . . . 51144 2 stop_ save_