data_27800 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27800 _Entry.Title ; 1H and 13C assignment of cyclosporin C in CDCl3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-25 _Entry.Accession_date 2019-02-25 _Entry.Last_release_date 2019-02-25 _Entry.Original_release_date 2019-02-25 _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 Sergey Efimov . V. . . 27800 2 Shaza Darwish . . . . 27800 3 Vladimir Klochkov . V. . . 27800 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27800 coupling_constants 1 27800 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 62 27800 '1H chemical shifts' 110 27800 'coupling constants' 34 27800 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 . . 2024-03-08 2019-02-25 update BMRB 'update entry citation' 27800 1 . . 2019-03-01 2019-02-25 original author 'original release' 27800 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27752 'Spectroscopic data about a congener peptide, cyclosporin B.' 27800 BMRB 27779 'Spectroscopic data about a congener peptide, cyclosporin D.' 27800 BMRB 28066 'Spectroscopic data about a congener peptide, cyclosporin D in complex with DPC micelles' 27800 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27800 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36837699 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Binding of Different Cyclosporin Variants to Micelles Evidenced by NMR and MD Simulations ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Membranes (Basel)' _Citation.Journal_name_full Membranes _Citation.Journal_volume 13 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2077-0375 _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 196 _Citation.Page_last 196 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Polina Kobchikova . P. . . 27800 1 2 Sergey Efimov . V. . . 27800 1 3 Vladimir Klochkov . V. . . 27800 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27800 _Assembly.ID 1 _Assembly.Name CsC _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 1218.6 _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 CsC 1 $CsC A . yes native no yes . . 'major conformer in apolar solvent' 27800 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 MVA 11 11 C . 1 . 1 BMT 1 1 N . CsC . 11 MVA C . CsC . 1 BMT N 27800 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CsC _Entity.Sf_category entity _Entity.Sf_framecode CsC _Entity.Entry_ID 27800 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CsC _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XTXXVXAXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1(Bmt), 3(G), 4, 6, 9, 10, 11 are N-methylated. Residue 8 is d-Ala.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1218.6 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'It is cyclic-pseudo-peptide.' _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 . BMT . 27800 1 2 . THR . 27800 1 3 . SAR . 27800 1 4 . MLE . 27800 1 5 . VAL . 27800 1 6 . MLE . 27800 1 7 . ALA . 27800 1 8 . DAL . 27800 1 9 . MLE . 27800 1 10 . MLE . 27800 1 11 . MVA . 27800 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 . BMT 1 1 27800 1 . THR 2 2 27800 1 . SAR 3 3 27800 1 . MLE 4 4 27800 1 . VAL 5 5 27800 1 . MLE 6 6 27800 1 . ALA 7 7 27800 1 . DAL 8 8 27800 1 . MLE 9 9 27800 1 . MLE 10 10 27800 1 . MVA 11 11 27800 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27800 _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 $CsC . 29910 organism . 'Tolypocladium inflatum' 'Tolypocladium inflatum' . . Eukaryota Fungi Tolypocladium inflatum . . . . . . . . . . . . . 27800 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27800 _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 $CsC . 'chemical synthesis' 'Tolypocladium inflatum' . . . Tolypocladium inflatum . . . . . . . . . . 27800 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BMT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BMT _Chem_comp.Entry_ID 27800 _Chem_comp.ID BMT _Chem_comp.Provenance PDB _Chem_comp.Name 4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code BMT _Chem_comp.PDB_code BMT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code BMT _Chem_comp.Number_atoms_all 33 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 H19 N O3' _Chem_comp.Formula_weight 201.263 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 AHQFCPOIMVMDEZ-UNISNWAASA-N InChIKey InChI 1.03 27800 BMT C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 27800 BMT CC=CCC(C)C(C(C(=O)O)NC)O SMILES 'OpenEye OEToolkits' 1.7.2 27800 BMT CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O SMILES_CANONICAL CACTVS 3.370 27800 BMT CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O SMILES CACTVS 3.370 27800 BMT InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1 InChI InChI 1.03 27800 BMT O=C(O)C(NC)C(O)C(C/C=C/C)C SMILES ACDLabs 12.01 27800 BMT 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 '(E,2S,3R,4R)-4-methyl-2-(methylamino)-3-oxidanyl-oct-6-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 27800 BMT '4-[(2E)-but-2-en-1-yl]-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 27800 BMT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 46.842 . 99.162 . 34.055 . 1.446 -1.413 0.587 1 . 27800 BMT CN CN CN CN . C . . N 0 . . . 1 no no . . . . 48.254 . 98.801 . 33.654 . 2.084 -2.612 0.026 2 . 27800 BMT CA CA CA CA . C . . S 0 . . . 1 no no . . . . 45.931 . 99.798 . 33.106 . 1.606 -0.263 -0.312 3 . 27800 BMT C C C C . C . . N 0 . . . 1 no no . . . . 45.548 . 98.859 . 31.966 . 2.908 0.433 -0.011 4 . 27800 BMT O O O O . O . . N 0 . . . 1 no no . . . . 44.548 . 99.334 . 31.222 . 3.630 0.013 0.863 5 . 27800 BMT OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 46.059 . 97.723 . 31.819 . 3.267 1.519 -0.714 6 . 27800 BMT CB CB CB CB . C . . R 0 . . . 1 no no . . . . 46.523 . 101.132 . 32.536 . 0.446 0.713 -0.102 7 . 27800 BMT OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 47.663 . 100.878 . 31.709 . 0.433 1.152 1.257 8 . 27800 BMT CG2 CG2 CG2 CG2 . C . . R 0 . . . 1 no no . . . . 46.884 . 102.155 . 33.653 . -0.875 0.012 -0.425 9 . 27800 BMT CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 45.787 . 102.313 . 34.735 . -0.896 -0.380 -1.904 10 . 27800 BMT CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 47.427 . 103.519 . 33.194 . -2.040 0.959 -0.131 11 . 27800 BMT CE CE CE CE . C . . N 0 . . . 1 no no . . . . 46.401 . 104.454 . 32.554 . -3.343 0.229 -0.331 12 . 27800 BMT CZ CZ CZ CZ . C . . N 0 . . . 1 no no . . . . 46.295 . 104.555 . 31.137 . -4.226 0.188 0.636 13 . 27800 BMT CH CH CH CH . C . . N 0 . . . 1 no no . . . . 45.302 . 105.515 . 30.500 . -5.529 -0.542 0.436 14 . 27800 BMT H H H HN . H . . N 0 . . . 1 no no . . . . 46.405 . 98.302 . 34.318 . 0.472 -1.583 0.788 15 . 27800 BMT HN1 HN1 HN1 HCN1 . H . . N 0 . . . 1 no no . . . . 48.770 . 98.336 . 34.507 . 1.951 -3.449 0.712 16 . 27800 BMT HN2 HN2 HN2 HCN2 . H . . N 0 . . . 1 no no . . . . 48.226 . 98.094 . 32.812 . 1.626 -2.852 -0.933 17 . 27800 BMT HN3 HN3 HN3 HCN3 . H . . N 0 . . . 1 no no . . . . 48.793 . 99.711 . 33.352 . 3.148 -2.425 -0.116 18 . 27800 BMT HA HA HA HA . H . . N 0 . . . 1 no no . . . . 45.017 . 100.041 . 33.668 . 1.609 -0.607 -1.346 19 . 27800 BMT HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 45.624 . 97.270 . 31.106 . 4.112 1.931 -0.484 20 . 27800 BMT HB HB HB HB . H . . N 0 . . . 1 no no . . . . 45.730 . 101.585 . 31.923 . 0.571 1.573 -0.761 21 . 27800 BMT HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 48.003 . 101.700 . 31.376 . 0.325 0.438 1.900 22 . 27800 BMT HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 47.751 . 101.665 . 34.121 . -0.970 -0.883 0.190 23 . 27800 BMT HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 no no . . . . 46.114 . 103.048 . 35.485 . -0.801 0.515 -2.518 24 . 27800 BMT HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 no no . . . . 44.855 . 102.659 . 34.264 . -0.067 -1.055 -2.113 25 . 27800 BMT HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 no no . . . . 45.613 . 101.343 . 35.224 . -1.838 -0.880 -2.133 26 . 27800 BMT HD22 HD22 HD22 HD21 . H . . N 0 . . . 0 no no . . . . 47.832 . 104.029 . 34.080 . -1.973 1.308 0.899 27 . 27800 BMT HD23 HD23 HD23 HD22 . H . . N 0 . . . 0 no no . . . . 48.212 . 103.328 . 32.448 . -1.994 1.812 -0.808 28 . 27800 BMT HE HE HE HE . H . . N 0 . . . 1 no no . . . . 45.750 . 105.044 . 33.182 . -3.550 -0.259 -1.272 29 . 27800 BMT HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . 46.926 . 103.944 . 30.509 . -4.019 0.676 1.577 30 . 27800 BMT HH1 HH1 HH1 HH1 . H . . N 0 . . . 1 no no . . . . 45.374 . 105.444 . 29.405 . -6.129 -0.468 1.343 31 . 27800 BMT HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 44.282 . 105.252 . 30.818 . -6.072 -0.095 -0.396 32 . 27800 BMT HH3 HH3 HH3 HH3 . H . . N 0 . . . 1 no no . . . . 45.531 . 106.543 . 30.817 . -5.328 -1.591 0.218 33 . 27800 BMT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN no N 1 . 27800 BMT 2 . SING N CA no N 2 . 27800 BMT 3 . SING N H no N 3 . 27800 BMT 4 . SING CN HN1 no N 4 . 27800 BMT 5 . SING CN HN2 no N 5 . 27800 BMT 6 . SING CN HN3 no N 6 . 27800 BMT 7 . SING CA C no N 7 . 27800 BMT 8 . SING CA CB no N 8 . 27800 BMT 9 . SING CA HA no N 9 . 27800 BMT 10 . DOUB C O no N 10 . 27800 BMT 11 . SING C OXT no N 11 . 27800 BMT 12 . SING OXT HXT no N 12 . 27800 BMT 13 . SING CB OG1 no N 13 . 27800 BMT 14 . SING CB CG2 no N 14 . 27800 BMT 15 . SING CB HB no N 15 . 27800 BMT 16 . SING OG1 HG1 no N 16 . 27800 BMT 17 . SING CG2 CD1 no N 17 . 27800 BMT 18 . SING CG2 CD2 no N 18 . 27800 BMT 19 . SING CG2 HG2 no N 19 . 27800 BMT 20 . SING CD1 HD11 no N 20 . 27800 BMT 21 . SING CD1 HD12 no N 21 . 27800 BMT 22 . SING CD1 HD13 no N 22 . 27800 BMT 23 . SING CD2 CE no N 23 . 27800 BMT 24 . SING CD2 HD22 no N 24 . 27800 BMT 25 . SING CD2 HD23 no N 25 . 27800 BMT 26 . DOUB CE CZ no E 26 . 27800 BMT 27 . SING CE HE no N 27 . 27800 BMT 28 . SING CZ CH no N 28 . 27800 BMT 29 . SING CZ HZ no N 29 . 27800 BMT 30 . SING CH HH1 no N 30 . 27800 BMT 31 . SING CH HH2 no N 31 . 27800 BMT 32 . SING CH HH3 no N 32 . 27800 BMT stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 27800 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 . _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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27800 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27800 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27800 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 27800 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 27800 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 27800 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 27800 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27800 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 27800 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 27800 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 27800 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 27800 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 27800 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 27800 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 27800 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 27800 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 27800 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 27800 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 27800 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 27800 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 27800 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 27800 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27800 DAL 2 . SING N H no N 2 . 27800 DAL 3 . SING N H2 no N 3 . 27800 DAL 4 . SING CA CB no N 4 . 27800 DAL 5 . SING CA C no N 5 . 27800 DAL 6 . SING CA HA no N 6 . 27800 DAL 7 . SING CB HB1 no N 7 . 27800 DAL 8 . SING CB HB2 no N 8 . 27800 DAL 9 . SING CB HB3 no N 9 . 27800 DAL 10 . DOUB C O no N 10 . 27800 DAL 11 . SING C OXT no N 11 . 27800 DAL 12 . SING OXT HXT no N 12 . 27800 DAL stop_ save_ save_chem_comp_SAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAR _Chem_comp.Entry_ID 27800 _Chem_comp.ID SAR _Chem_comp.Provenance PDB _Chem_comp.Name SARCOSINE _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code SAR _Chem_comp.PDB_code SAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MGY _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code SAR _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLY _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 CNCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 27800 SAR CNCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 27800 SAR CNCC(O)=O SMILES CACTVS 3.370 27800 SAR CNCC(O)=O SMILES_CANONICAL CACTVS 3.370 27800 SAR FSYKKLYZXJSNPZ-UHFFFAOYSA-N InChIKey InChI 1.03 27800 SAR InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) InChI InChI 1.03 27800 SAR O=C(O)CNC SMILES ACDLabs 12.01 27800 SAR 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-(methylamino)ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 27800 SAR N-methylglycine 'SYSTEMATIC NAME' ACDLabs 12.01 27800 SAR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 45.346 . 99.027 . 28.101 . 1.376 -0.391 -0.022 1 . 27800 SAR CA CA CA CA . C . . N 0 . . . 1 no no . . . . 45.601 . 99.706 . 26.834 . 0.333 0.644 0.002 2 . 27800 SAR C C C C . C . . N 0 . . . 1 no no . . . . 46.937 . 100.430 . 26.842 . -1.024 -0.011 -0.005 3 . 27800 SAR O O O O . O . . N 0 . . . 1 no no . . . . 47.878 . 99.899 . 26.239 . -1.114 -1.216 -0.027 4 . 27800 SAR CN CN CN CN . C . . N 0 . . . 1 no no . . . . 46.442 . 98.097 . 28.524 . 2.716 0.212 -0.015 5 . 27800 SAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 47.131 . 101.584 . 27.485 . -2.134 0.744 0.014 6 . 27800 SAR H H H HN . H . . N 0 . . . 1 no yes . . . . 45.242 . 99.724 . 28.810 . 1.265 -1.034 0.748 7 . 27800 SAR HA2 HA2 HA2 HA1 . H . . N 0 . . . 1 no no . . . . 45.610 . 98.958 . 26.028 . 0.441 1.247 0.903 8 . 27800 SAR HA3 HA3 HA3 HA2 . H . . N 0 . . . 1 no no . . . . 44.802 . 100.442 . 26.661 . 0.434 1.281 -0.877 9 . 27800 SAR HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 46.176 . 97.627 . 29.482 . 2.833 0.846 -0.894 10 . 27800 SAR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 46.577 . 97.318 . 27.759 . 2.840 0.812 0.886 11 . 27800 SAR HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 47.378 . 98.663 . 28.641 . 3.468 -0.577 -0.033 12 . 27800 SAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 48.035 . 101.857 . 27.381 . -2.981 0.280 0.008 13 . 27800 SAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27800 SAR 2 . SING N CN no N 2 . 27800 SAR 3 . SING N H no N 3 . 27800 SAR 4 . SING CA C no N 4 . 27800 SAR 5 . SING CA HA2 no N 5 . 27800 SAR 6 . SING CA HA3 no N 6 . 27800 SAR 7 . DOUB C O no N 7 . 27800 SAR 8 . SING C OXT no N 8 . 27800 SAR 9 . SING CN HN1 no N 9 . 27800 SAR 10 . SING CN HN2 no N 10 . 27800 SAR 11 . SING CN HN3 no N 11 . 27800 SAR 12 . SING OXT HXT no N 12 . 27800 SAR stop_ save_ save_chem_comp_MLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLE _Chem_comp.Entry_ID 27800 _Chem_comp.ID MLE _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MLE _Chem_comp.PDB_code MLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code MLE _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 CC(C)CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 27800 MLE CC(C)C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 27800 MLE CN[C@@H](CC(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 27800 MLE CN[CH](CC(C)C)C(O)=O SMILES CACTVS 3.370 27800 MLE InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 27800 MLE O=C(O)C(NC)CC(C)C SMILES ACDLabs 12.01 27800 MLE XJODGRWDFZVTKW-LURJTMIESA-N InChIKey InChI 1.03 27800 MLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-4-methyl-2-(methylamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 27800 MLE N-methyl-L-leucine 'SYSTEMATIC NAME' ACDLabs 12.01 27800 MLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 51.861 . 48.436 . 17.324 . -0.519 -1.417 -0.519 1 . 27800 MLE CN CN CN CN . C . . N 0 . . . 1 no no . . . . 50.979 . 48.816 . 16.164 . -1.155 -2.413 0.354 2 . 27800 MLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 52.977 . 47.516 . 17.110 . -0.394 -0.122 0.163 3 . 27800 MLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 52.370 . 46.213 . 16.570 . 0.777 0.659 -0.436 4 . 27800 MLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 51.273 . 45.532 . 17.410 . 2.086 -0.071 -0.132 5 . 27800 MLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 50.705 . 44.360 . 16.658 . 3.241 0.631 -0.850 6 . 27800 MLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 51.839 . 45.133 . 18.760 . 2.340 -0.058 1.376 7 . 27800 MLE C C C C . C . . N 0 . . . 1 no no . . . . 54.055 . 48.096 . 16.204 . -1.667 0.665 -0.014 8 . 27800 MLE O O O O . O . . N 0 . . . 1 no no . . . . 53.968 . 49.218 . 15.705 . -2.364 0.475 -0.982 9 . 27800 MLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 55.144 . 47.362 . 15.998 . -2.025 1.577 0.903 10 . 27800 MLE H H H HN . H . . N 0 . . . 1 no yes . . . . 52.262 . 49.288 . 17.662 . 0.378 -1.742 -0.845 11 . 27800 MLE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 50.198 . 49.510 . 16.508 . -0.510 -2.609 1.211 12 . 27800 MLE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 51.586 . 49.303 . 15.386 . -2.115 -2.032 0.701 13 . 27800 MLE HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 50.509 . 47.912 . 15.750 . -1.311 -3.337 -0.203 14 . 27800 MLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 53.509 . 47.325 . 18.054 . -0.214 -0.287 1.226 15 . 27800 MLE HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 51.922 . 46.451 . 15.594 . 0.647 0.737 -1.516 16 . 27800 MLE HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 53.195 . 45.491 . 16.479 . 0.808 1.658 -0.001 17 . 27800 MLE HG HG HG HG . H . . N 0 . . . 1 no no . . . . 50.446 . 46.234 . 17.592 . 2.017 -1.102 -0.480 18 . 27800 MLE HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 no no . . . . 49.923 . 43.879 . 17.264 . 4.160 0.065 -0.700 19 . 27800 MLE HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 no no . . . . 50.271 . 44.709 . 15.709 . 3.022 0.694 -1.916 20 . 27800 MLE HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 no no . . . . 51.506 . 43.635 . 16.451 . 3.363 1.636 -0.444 21 . 27800 MLE HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 no no . . . . 51.054 . 44.647 . 19.358 . 1.518 -0.558 1.888 22 . 27800 MLE HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 no no . . . . 52.675 . 44.433 . 18.615 . 3.273 -0.578 1.593 23 . 27800 MLE HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 no no . . . . 52.198 . 46.030 . 19.286 . 2.410 0.973 1.724 24 . 27800 MLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 55.752 . 47.844 . 15.450 . -2.850 2.057 0.746 25 . 27800 MLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN no N 1 . 27800 MLE 2 . SING N CA no N 2 . 27800 MLE 3 . SING N H no N 3 . 27800 MLE 4 . SING CN HN1 no N 4 . 27800 MLE 5 . SING CN HN2 no N 5 . 27800 MLE 6 . SING CN HN3 no N 6 . 27800 MLE 7 . SING CA CB no N 7 . 27800 MLE 8 . SING CA C no N 8 . 27800 MLE 9 . SING CA HA no N 9 . 27800 MLE 10 . SING CB CG no N 10 . 27800 MLE 11 . SING CB HB2 no N 11 . 27800 MLE 12 . SING CB HB3 no N 12 . 27800 MLE 13 . SING CG CD1 no N 13 . 27800 MLE 14 . SING CG CD2 no N 14 . 27800 MLE 15 . SING CG HG no N 15 . 27800 MLE 16 . SING CD1 HD11 no N 16 . 27800 MLE 17 . SING CD1 HD12 no N 17 . 27800 MLE 18 . SING CD1 HD13 no N 18 . 27800 MLE 19 . SING CD2 HD21 no N 19 . 27800 MLE 20 . SING CD2 HD22 no N 20 . 27800 MLE 21 . SING CD2 HD23 no N 21 . 27800 MLE 22 . DOUB C O no N 22 . 27800 MLE 23 . SING C OXT no N 23 . 27800 MLE 24 . SING OXT HXT no N 24 . 27800 MLE stop_ save_ save_chem_comp_MVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MVA _Chem_comp.Entry_ID 27800 _Chem_comp.ID MVA _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MVA _Chem_comp.PDB_code MVA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code MVA _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 AKCRVYNORCOYQT-YFKPBYRVSA-N InChIKey InChI 1.03 27800 MVA CC(C)C(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 27800 MVA CC(C)[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 27800 MVA CN[C@@H](C(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 27800 MVA CN[CH](C(C)C)C(O)=O SMILES CACTVS 3.370 27800 MVA InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 27800 MVA O=C(O)C(NC)C(C)C SMILES ACDLabs 12.01 27800 MVA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-3-methyl-2-(methylamino)butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 27800 MVA N-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 27800 MVA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 2.302 . 33.720 . 20.379 . -0.221 -1.592 -0.317 1 . 27800 MVA CN CN CN CN . C . . N 0 . . . 1 no no . . . . 2.140 . 32.333 . 19.874 . -1.035 -2.384 0.616 2 . 27800 MVA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.419 . 34.046 . 21.268 . 0.072 -0.264 0.237 3 . 27800 MVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 3.436 . 33.107 . 22.557 . 1.362 0.275 -0.385 4 . 27800 MVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 4.442 . 33.606 . 23.582 . 1.667 1.659 0.192 5 . 27800 MVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 2.092 . 33.174 . 23.311 . 2.517 -0.676 -0.068 6 . 27800 MVA C C C C . C . . N 0 . . . 1 no no . . . . 4.699 . 33.893 . 20.424 . -1.066 0.673 -0.075 7 . 27800 MVA O O O O . O . . N 0 . . . 1 no no . . . . 5.302 . 32.805 . 20.434 . -1.754 0.484 -1.050 8 . 27800 MVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -1.316 1.718 0.730 9 . 27800 MVA H H H HN . H . . N 0 . . . 1 no yes . . . . 2.411 . 34.299 . 19.571 . 0.629 -2.079 -0.558 10 . 27800 MVA HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 1.253 . 32.280 . 19.226 . -0.463 -2.576 1.524 11 . 27800 MVA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 3.032 . 32.046 . 19.298 . -1.941 -1.832 0.866 12 . 27800 MVA HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 2.015 . 31.646 . 20.724 . -1.304 -3.331 0.149 13 . 27800 MVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.331 . 35.071 . 21.658 . 0.194 -0.340 1.318 14 . 27800 MVA HB HB HB HB . H . . N 0 . . . 1 no no . . . . 3.667 . 32.098 . 22.184 . 1.240 0.351 -1.465 15 . 27800 MVA HG11 HG11 HG11 HG11 . H . . N 0 . . . 0 no no . . . . 4.433 . 32.942 . 24.459 . 2.586 2.042 -0.251 16 . 27800 MVA HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 no no . . . . 5.448 . 33.611 . 23.136 . 0.844 2.336 -0.034 17 . 27800 MVA HG13 HG13 HG13 HG13 . H . . N 0 . . . 0 no no . . . . 4.173 . 34.626 . 23.893 . 1.789 1.583 1.273 18 . 27800 MVA HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 no no . . . . 2.133 . 32.518 . 24.193 . 2.300 -1.662 -0.479 19 . 27800 MVA HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 no no . . . . 1.903 . 34.209 . 23.632 . 3.436 -0.293 -0.511 20 . 27800 MVA HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 no no . . . . 1.281 . 32.843 . 22.645 . 2.639 -0.752 1.013 21 . 27800 MVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.789 . -0.094 . -0.520 . -2.056 2.291 0.488 22 . 27800 MVA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CN no N 1 . 27800 MVA 2 . SING N CA no N 2 . 27800 MVA 3 . SING N H no N 3 . 27800 MVA 4 . SING CN HN1 no N 4 . 27800 MVA 5 . SING CN HN2 no N 5 . 27800 MVA 6 . SING CN HN3 no N 6 . 27800 MVA 7 . SING CA CB no N 7 . 27800 MVA 8 . SING CA C no N 8 . 27800 MVA 9 . SING CA HA no N 9 . 27800 MVA 10 . SING CB CG1 no N 10 . 27800 MVA 11 . SING CB CG2 no N 11 . 27800 MVA 12 . SING CB HB no N 12 . 27800 MVA 13 . SING CG1 HG11 no N 13 . 27800 MVA 14 . SING CG1 HG12 no N 14 . 27800 MVA 15 . SING CG1 HG13 no N 15 . 27800 MVA 16 . SING CG2 HG21 no N 16 . 27800 MVA 17 . SING CG2 HG22 no N 17 . 27800 MVA 18 . SING CG2 HG23 no N 18 . 27800 MVA 19 . DOUB C O no N 19 . 27800 MVA 20 . SING C OXT no N 20 . 27800 MVA 21 . SING OXT HXT no N 21 . 27800 MVA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27800 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'TMS used as NMR standard.' _Sample.Aggregate_sample_number . _Sample.Solvent_system chloroform _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 CsC 'natural abundance' . . 1 $CsC . . 1.38 . . mM . . . . 27800 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 27800 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 27800 1 temperature 298.2 . K 27800 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27800 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27800 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27800 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27800 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27800 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27800 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27800 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27800 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27800 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27800 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27800 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27800 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27800 _Experiment_list.ID 1 _Experiment_list.Details "ROESY was used for observing NOE's; 1H-13C HMBC for assigning carboxyl groups." 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 DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27800 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27800 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27800 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27800 1 5 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27800 1 6 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27800 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27800 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 27800 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27800 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27800 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 3 '2D 1H-13C HSQC' . . . 27800 1 6 '1D 1H' . . . 27800 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 BMT HA H 1 5.329 0.005 . 1 . . . . . 1 BMT HA . 27800 1 2 . 1 . 1 1 1 BMT HB H 1 3.965 0.005 . 1 . . . . . 1 BMT HB . 27800 1 3 . 1 . 1 1 1 BMT HG2 H 1 1.693 0.005 . 1 . . . . . 1 BMT HG2 . 27800 1 4 . 1 . 1 1 1 BMT HD11 H 1 0.820 0.005 . 1 . 3 . . . 1 BMT HD11 . 27800 1 5 . 1 . 1 1 1 BMT HD12 H 1 0.820 0.005 . 1 . 3 . . . 1 BMT HD12 . 27800 1 6 . 1 . 1 1 1 BMT HD13 H 1 0.820 0.005 . 1 . 3 . . . 1 BMT HD13 . 27800 1 7 . 1 . 1 1 1 BMT HD22 H 1 2.296 0.005 . 2 . . . . . 1 BMT HD22 . 27800 1 8 . 1 . 1 1 1 BMT HD23 H 1 1.749 0.005 . 2 . . . . . 1 BMT HD23 . 27800 1 9 . 1 . 1 1 1 BMT HE H 1 5.350 0.005 . 1 . . . . . 1 BMT HE . 27800 1 10 . 1 . 1 1 1 BMT HZ H 1 5.350 0.005 . 1 . . . . . 1 BMT HZ . 27800 1 11 . 1 . 1 1 1 BMT HH1 H 1 1.611 0.005 . 1 . 3 . . . 1 BMT HH1 . 27800 1 12 . 1 . 1 1 1 BMT HH2 H 1 1.611 0.005 . 1 . 3 . . . 1 BMT HH2 . 27800 1 13 . 1 . 1 1 1 BMT HH3 H 1 1.611 0.005 . 1 . 3 . . . 1 BMT HH3 . 27800 1 14 . 1 . 1 1 1 BMT HN1 H 1 3.507 0.005 . 1 . 3 . . . 1 BMT HN1 . 27800 1 15 . 1 . 1 1 1 BMT HN2 H 1 3.507 0.005 . 1 . 3 . . . 1 BMT HN2 . 27800 1 16 . 1 . 1 1 1 BMT HN3 H 1 3.507 0.005 . 1 . 3 . . . 1 BMT HN3 . 27800 1 17 . 1 . 1 1 1 BMT C C 13 170.8 0.3 . 1 . . . . . 1 BMT C . 27800 1 18 . 1 . 1 1 1 BMT CA C 13 59.1 0.3 . 1 . . . . . 1 BMT CA . 27800 1 19 . 1 . 1 1 1 BMT CB C 13 74.2 0.3 . 1 . . . . . 1 BMT CB . 27800 1 20 . 1 . 1 1 1 BMT CG2 C 13 35.2 0.3 . 1 . . . . . 1 BMT CG2 . 27800 1 21 . 1 . 1 1 1 BMT CD1 C 13 17.0 0.3 . 1 . . . . . 1 BMT CD1 . 27800 1 22 . 1 . 1 1 1 BMT CD2 C 13 34.8 0.3 . 1 . . . . . 1 BMT CD2 . 27800 1 23 . 1 . 1 1 1 BMT CE C 13 129.6 0.3 . 1 . . . . . 1 BMT CE . 27800 1 24 . 1 . 1 1 1 BMT CZ C 13 126.5 0.3 . 1 . . . . . 1 BMT CZ . 27800 1 25 . 1 . 1 1 1 BMT CH C 13 17.9 0.3 . 1 . . . . . 1 BMT CH . 27800 1 26 . 1 . 1 1 1 BMT CN C 13 33.5 0.3 . 1 . . . . . 1 BMT CN . 27800 1 27 . 1 . 1 2 2 THR H H 1 8.132 0.005 . 1 . . . . . 2 THR H . 27800 1 28 . 1 . 1 2 2 THR HA H 1 4.942 0.005 . 1 . . . . . 2 THR HA . 27800 1 29 . 1 . 1 2 2 THR HB H 1 4.074 0.005 . 1 . . . . . 2 THR HB . 27800 1 30 . 1 . 1 2 2 THR HG1 H 1 3.815 0.005 . 1 . . . . . 2 THR HG1 OH 27800 1 31 . 1 . 1 2 2 THR HG21 H 1 1.101 0.005 . 1 . 3 . . . 2 THR HG21 . 27800 1 32 . 1 . 1 2 2 THR HG22 H 1 1.101 0.005 . 1 . 3 . . . 2 THR HG22 . 27800 1 33 . 1 . 1 2 2 THR HG23 H 1 1.101 0.005 . 1 . 3 . . . 2 THR HG23 . 27800 1 34 . 1 . 1 2 2 THR C C 13 173.5 0.3 . 1 . . . . . 2 THR C . 27800 1 35 . 1 . 1 2 2 THR CA C 13 51.4 0.3 . 1 . . . . . 2 THR CA . 27800 1 36 . 1 . 1 2 2 THR CB C 13 67.3 0.3 . 1 . . . . . 2 THR CB . 27800 1 37 . 1 . 1 2 2 THR CG2 C 13 18.7 0.3 . 1 . . . . . 2 THR CG2 . 27800 1 38 . 1 . 1 3 3 SAR HA2 H 1 4.738 0.005 . 2 . . . . . 3 SAR HA2 . 27800 1 39 . 1 . 1 3 3 SAR HA3 H 1 3.22 0.01 . 2 . . . . . 3 SAR HA3 . 27800 1 40 . 1 . 1 3 3 SAR HN1 H 1 3.410 0.005 . 1 . 3 . . . 3 SAR HN1 . 27800 1 41 . 1 . 1 3 3 SAR HN2 H 1 3.410 0.005 . 1 . 3 . . . 3 SAR HN2 . 27800 1 42 . 1 . 1 3 3 SAR HN3 H 1 3.410 0.005 . 1 . 3 . . . 3 SAR HN3 . 27800 1 43 . 1 . 1 3 3 SAR C C 13 170.7 0.3 . 1 . . . . . 3 SAR C . 27800 1 44 . 1 . 1 3 3 SAR CA C 13 50.0 0.3 . 1 . . . . . 3 SAR CA . 27800 1 45 . 1 . 1 3 3 SAR CN C 13 39.5 0.3 . 1 . . . . . 3 SAR CN . 27800 1 46 . 1 . 1 4 4 MLE HA H 1 5.340 0.005 . 1 . . . . . 4 MLE HA . 27800 1 47 . 1 . 1 4 4 MLE HB2 H 1 1.965 0.005 . 2 . . . . . 4 MLE HB2 . 27800 1 48 . 1 . 1 4 4 MLE HB3 H 1 1.618 0.005 . 2 . . . . . 4 MLE HB3 . 27800 1 49 . 1 . 1 4 4 MLE HG H 1 1.437 0.005 . 1 . . . . . 4 MLE HG . 27800 1 50 . 1 . 1 4 4 MLE HD11 H 1 0.945 0.005 . 1 . 3 . . . 4 MLE HD11 . 27800 1 51 . 1 . 1 4 4 MLE HD12 H 1 0.945 0.005 . 1 . 3 . . . 4 MLE HD12 . 27800 1 52 . 1 . 1 4 4 MLE HD13 H 1 0.945 0.005 . 1 . 3 . . . 4 MLE HD13 . 27800 1 53 . 1 . 1 4 4 MLE HD21 H 1 0.883 0.005 . 1 . 3 . . . 4 MLE HD21 . 27800 1 54 . 1 . 1 4 4 MLE HD22 H 1 0.883 0.005 . 1 . 3 . . . 4 MLE HD22 . 27800 1 55 . 1 . 1 4 4 MLE HD23 H 1 0.883 0.005 . 1 . 3 . . . 4 MLE HD23 . 27800 1 56 . 1 . 1 4 4 MLE HN1 H 1 3.069 0.005 . 1 . 3 . . . 4 MLE HN1 . 27800 1 57 . 1 . 1 4 4 MLE HN2 H 1 3.069 0.005 . 1 . 3 . . . 4 MLE HN2 . 27800 1 58 . 1 . 1 4 4 MLE HN3 H 1 3.069 0.005 . 1 . 3 . . . 4 MLE HN3 . 27800 1 59 . 1 . 1 4 4 MLE C C 13 169.9 0.3 . 1 . . . . . 4 MLE C . 27800 1 60 . 1 . 1 4 4 MLE CA C 13 55.3 0.3 . 1 . . . . . 4 MLE CA . 27800 1 61 . 1 . 1 4 4 MLE CB C 13 35.9 0.3 . 1 . . . . . 4 MLE CB . 27800 1 62 . 1 . 1 4 4 MLE CG C 13 24.9 0.3 . 1 . . . . . 4 MLE CG . 27800 1 63 . 1 . 1 4 4 MLE CD1 C 13 23.4 0.3 . 1 . . . . . 4 MLE CD1 . 27800 1 64 . 1 . 1 4 4 MLE CD2 C 13 21.4 0.3 . 1 . . . . . 4 MLE CD2 . 27800 1 65 . 1 . 1 4 4 MLE CN C 13 31.2 0.3 . 1 . . . . . 4 MLE CN . 27800 1 66 . 1 . 1 5 5 VAL H H 1 7.163 0.005 . 1 . . . . . 5 VAL H . 27800 1 67 . 1 . 1 5 5 VAL HA H 1 4.777 0.005 . 1 . . . . . 5 VAL HA . 27800 1 68 . 1 . 1 5 5 VAL HB H 1 2.169 0.005 . 1 . . . . . 5 VAL HB . 27800 1 69 . 1 . 1 5 5 VAL HG11 H 1 1.001 0.005 . 1 . 3 . . . 5 VAL HG11 . 27800 1 70 . 1 . 1 5 5 VAL HG12 H 1 1.001 0.005 . 1 . 3 . . . 5 VAL HG12 . 27800 1 71 . 1 . 1 5 5 VAL HG13 H 1 1.001 0.005 . 1 . 3 . . . 5 VAL HG13 . 27800 1 72 . 1 . 1 5 5 VAL HG21 H 1 0.868 0.005 . 1 . 3 . . . 5 VAL HG21 . 27800 1 73 . 1 . 1 5 5 VAL HG22 H 1 0.868 0.005 . 1 . 3 . . . 5 VAL HG22 . 27800 1 74 . 1 . 1 5 5 VAL HG23 H 1 0.868 0.005 . 1 . 3 . . . 5 VAL HG23 . 27800 1 75 . 1 . 1 5 5 VAL C C 13 173.2 0.3 . 1 . . . . . 5 VAL C . 27800 1 76 . 1 . 1 5 5 VAL CA C 13 54.7 0.3 . 1 . . . . . 5 VAL CA . 27800 1 77 . 1 . 1 5 5 VAL CB C 13 32.0 0.3 . 1 . . . . . 5 VAL CB . 27800 1 78 . 1 . 1 5 5 VAL CG1 C 13 19.3 0.3 . 1 . . . . . 5 VAL CG1 . 27800 1 79 . 1 . 1 5 5 VAL CG2 C 13 18.5 0.3 . 1 . . . . . 5 VAL CG2 . 27800 1 80 . 1 . 1 6 6 MLE HA H 1 5.054 0.005 . 1 . . . . . 6 MLE HA . 27800 1 81 . 1 . 1 6 6 MLE HB2 H 1 2.093 0.010 . 2 . . . . . 6 MLE HB2 . 27800 1 82 . 1 . 1 6 6 MLE HB3 H 1 1.294 0.005 . 2 . . . . . 6 MLE HB3 . 27800 1 83 . 1 . 1 6 6 MLE HG H 1 1.784 0.005 . 1 . . . . . 6 MLE HG . 27800 1 84 . 1 . 1 6 6 MLE HD11 H 1 0.937 0.005 . 1 . 3 . . . 6 MLE HD11 . 27800 1 85 . 1 . 1 6 6 MLE HD12 H 1 0.937 0.005 . 1 . 3 . . . 6 MLE HD12 . 27800 1 86 . 1 . 1 6 6 MLE HD13 H 1 0.937 0.005 . 1 . 3 . . . 6 MLE HD13 . 27800 1 87 . 1 . 1 6 6 MLE HD21 H 1 0.803 0.005 . 1 . 3 . . . 6 MLE HD21 . 27800 1 88 . 1 . 1 6 6 MLE HD22 H 1 0.803 0.005 . 1 . 3 . . . 6 MLE HD22 . 27800 1 89 . 1 . 1 6 6 MLE HD23 H 1 0.803 0.005 . 1 . 3 . . . 6 MLE HD23 . 27800 1 90 . 1 . 1 6 6 MLE HN1 H 1 3.214 0.005 . 1 . 3 . . . 6 MLE HN1 . 27800 1 91 . 1 . 1 6 6 MLE HN2 H 1 3.214 0.005 . 1 . 3 . . . 6 MLE HN2 . 27800 1 92 . 1 . 1 6 6 MLE HN3 H 1 3.214 0.005 . 1 . 3 . . . 6 MLE HN3 . 27800 1 93 . 1 . 1 6 6 MLE C C 13 171.3 0.3 . 1 . . . . . 6 MLE C . 27800 1 94 . 1 . 1 6 6 MLE CA C 13 54.9 0.3 . 1 . . . . . 6 MLE CA . 27800 1 95 . 1 . 1 6 6 MLE CB C 13 37.4 0.3 . 1 . . . . . 6 MLE CB . 27800 1 96 . 1 . 1 6 6 MLE CG C 13 25.0 0.3 . 1 . . . . . 6 MLE CG . 27800 1 97 . 1 . 1 6 6 MLE CD1 C 13 23.9 0.3 . 1 . . . . . 6 MLE CD1 . 27800 1 98 . 1 . 1 6 6 MLE CD2 C 13 21.7 0.3 . 1 . . . . . 6 MLE CD2 . 27800 1 99 . 1 . 1 6 6 MLE CN C 13 31.5 0.3 . 1 . . . . . 6 MLE CN . 27800 1 100 . 1 . 1 7 7 ALA H H 1 7.686 0.005 . 1 . . . . . 7 ALA H . 27800 1 101 . 1 . 1 7 7 ALA HA H 1 4.449 0.005 . 1 . . . . . 7 ALA HA . 27800 1 102 . 1 . 1 7 7 ALA HB1 H 1 1.409 0.005 . 1 . 3 . . . 7 ALA HB1 . 27800 1 103 . 1 . 1 7 7 ALA HB2 H 1 1.409 0.005 . 1 . 3 . . . 7 ALA HB2 . 27800 1 104 . 1 . 1 7 7 ALA HB3 H 1 1.409 0.005 . 1 . 3 . . . 7 ALA HB3 . 27800 1 105 . 1 . 1 7 7 ALA C C 13 171.3 0.3 . 1 . . . . . 7 ALA C . 27800 1 106 . 1 . 1 7 7 ALA CA C 13 48.8 0.3 . 1 . . . . . 7 ALA CA . 27800 1 107 . 1 . 1 7 7 ALA CB C 13 15.9 0.3 . 1 . . . . . 7 ALA CB . 27800 1 108 . 1 . 1 8 8 DAL H H 1 7.25 0.01 . 1 . . . . . 8 DAL H . 27800 1 109 . 1 . 1 8 8 DAL HA H 1 4.821 0.005 . 1 . . . . . 8 DAL HA . 27800 1 110 . 1 . 1 8 8 DAL HB1 H 1 1.257 0.005 . 1 . 3 . . . 8 DAL HB1 . 27800 1 111 . 1 . 1 8 8 DAL HB2 H 1 1.257 0.005 . 1 . 3 . . . 8 DAL HB2 . 27800 1 112 . 1 . 1 8 8 DAL HB3 H 1 1.257 0.005 . 1 . 3 . . . 8 DAL HB3 . 27800 1 113 . 1 . 1 8 8 DAL C C 13 173.6 0.3 . 1 . . . . . 8 DAL C . 27800 1 114 . 1 . 1 8 8 DAL CA C 13 45.1 0.3 . 1 . . . . . 8 DAL CA . 27800 1 115 . 1 . 1 8 8 DAL CB C 13 18.0 0.3 . 1 . . . . . 8 DAL CB . 27800 1 116 . 1 . 1 9 9 MLE HA H 1 5.689 0.005 . 1 . . . . . 9 MLE HA . 27800 1 117 . 1 . 1 9 9 MLE HB2 H 1 2.132 0.005 . 2 . . . . . 9 MLE HB2 . 27800 1 118 . 1 . 1 9 9 MLE HB3 H 1 1.204 0.005 . 2 . . . . . 9 MLE HB3 . 27800 1 119 . 1 . 1 9 9 MLE HG H 1 1.332 0.005 . 1 . . . . . 9 MLE HG . 27800 1 120 . 1 . 1 9 9 MLE HD11 H 1 0.954 0.005 . 1 . 3 . . . 9 MLE HD11 . 27800 1 121 . 1 . 1 9 9 MLE HD12 H 1 0.954 0.005 . 1 . 3 . . . 9 MLE HD12 . 27800 1 122 . 1 . 1 9 9 MLE HD13 H 1 0.954 0.005 . 1 . 3 . . . 9 MLE HD13 . 27800 1 123 . 1 . 1 9 9 MLE HD21 H 1 0.867 0.005 . 1 . 3 . . . 9 MLE HD21 . 27800 1 124 . 1 . 1 9 9 MLE HD22 H 1 0.867 0.005 . 1 . 3 . . . 9 MLE HD22 . 27800 1 125 . 1 . 1 9 9 MLE HD23 H 1 0.867 0.005 . 1 . 3 . . . 9 MLE HD23 . 27800 1 126 . 1 . 1 9 9 MLE HN1 H 1 3.142 0.005 . 1 . 3 . . . 9 MLE HN1 . 27800 1 127 . 1 . 1 9 9 MLE HN2 H 1 3.142 0.005 . 1 . 3 . . . 9 MLE HN2 . 27800 1 128 . 1 . 1 9 9 MLE HN3 H 1 3.142 0.005 . 1 . 3 . . . 9 MLE HN3 . 27800 1 129 . 1 . 1 9 9 MLE C C 13 170.7 0.3 . 1 . . . . . 9 MLE C . 27800 1 130 . 1 . 1 9 9 MLE CA C 13 48.2 0.3 . 1 . . . . . 9 MLE CA . 27800 1 131 . 1 . 1 9 9 MLE CB C 13 39.2 0.3 . 1 . . . . . 9 MLE CB . 27800 1 132 . 1 . 1 9 9 MLE CG C 13 24.7 0.3 . 1 . . . . . 9 MLE CG . 27800 1 133 . 1 . 1 9 9 MLE CD1 C 13 23.7 0.3 . 1 . . . . . 9 MLE CD1 . 27800 1 134 . 1 . 1 9 9 MLE CD2 C 13 21.8 0.3 . 1 . . . . . 9 MLE CD2 . 27800 1 135 . 1 . 1 9 9 MLE CN C 13 29.7 0.3 . 1 . . . . . 9 MLE CN . 27800 1 136 . 1 . 1 10 10 MLE HA H 1 5.107 0.005 . 1 . . . . . 10 MLE HA . 27800 1 137 . 1 . 1 10 10 MLE HB2 H 1 2.071 0.005 . 2 . . . . . 10 MLE HB2 . 27800 1 138 . 1 . 1 10 10 MLE HB3 H 1 1.258 0.005 . 2 . . . . . 10 MLE HB3 . 27800 1 139 . 1 . 1 10 10 MLE HG H 1 1.476 0.005 . 1 . . . . . 10 MLE HG . 27800 1 140 . 1 . 1 10 10 MLE HD11 H 1 1.029 0.005 . 1 . 3 . . . 10 MLE HD11 . 27800 1 141 . 1 . 1 10 10 MLE HD12 H 1 1.029 0.005 . 1 . 3 . . . 10 MLE HD12 . 27800 1 142 . 1 . 1 10 10 MLE HD13 H 1 1.029 0.005 . 1 . 3 . . . 10 MLE HD13 . 27800 1 143 . 1 . 1 10 10 MLE HD21 H 1 1.015 0.005 . 1 . 3 . . . 10 MLE HD21 . 27800 1 144 . 1 . 1 10 10 MLE HD22 H 1 1.015 0.005 . 1 . 3 . . . 10 MLE HD22 . 27800 1 145 . 1 . 1 10 10 MLE HD23 H 1 1.015 0.005 . 1 . 3 . . . 10 MLE HD23 . 27800 1 146 . 1 . 1 10 10 MLE HN1 H 1 2.690 0.005 . 1 . 3 . . . 10 MLE HN1 . 27800 1 147 . 1 . 1 10 10 MLE HN2 H 1 2.690 0.005 . 1 . 3 . . . 10 MLE HN2 . 27800 1 148 . 1 . 1 10 10 MLE HN3 H 1 2.690 0.005 . 1 . 3 . . . 10 MLE HN3 . 27800 1 149 . 1 . 1 10 10 MLE C C 13 170.3 0.3 . 1 . . . . . 10 MLE C . 27800 1 150 . 1 . 1 10 10 MLE CA C 13 57.5 0.3 . 1 . . . . . 10 MLE CA . 27800 1 151 . 1 . 1 10 10 MLE CB C 13 40.7 0.3 . 1 . . . . . 10 MLE CB . 27800 1 152 . 1 . 1 10 10 MLE CG C 13 24.5 0.3 . 1 . . . . . 10 MLE CG . 27800 1 153 . 1 . 1 10 10 MLE CD1 C 13 23.8 0.3 . 1 . . . . . 10 MLE CD1 . 27800 1 154 . 1 . 1 10 10 MLE CD2 C 13 23.6 0.3 . 1 . . . . . 10 MLE CD2 . 27800 1 155 . 1 . 1 10 10 MLE CN C 13 29.9 0.3 . 1 . . . . . 10 MLE CN . 27800 1 156 . 1 . 1 11 11 MVA HA H 1 5.143 0.005 . 1 . . . . . 11 MVA HA . 27800 1 157 . 1 . 1 11 11 MVA HB H 1 2.173 0.005 . 1 . . . . . 11 MVA HB . 27800 1 158 . 1 . 1 11 11 MVA HG11 H 1 0.949 0.005 . 1 . 3 . . . 11 MVA HG11 . 27800 1 159 . 1 . 1 11 11 MVA HG12 H 1 0.949 0.005 . 1 . 3 . . . 11 MVA HG12 . 27800 1 160 . 1 . 1 11 11 MVA HG13 H 1 0.949 0.005 . 1 . 3 . . . 11 MVA HG13 . 27800 1 161 . 1 . 1 11 11 MVA HG21 H 1 0.842 0.005 . 1 . 3 . . . 11 MVA HG21 . 27800 1 162 . 1 . 1 11 11 MVA HG22 H 1 0.842 0.005 . 1 . 3 . . . 11 MVA HG22 . 27800 1 163 . 1 . 1 11 11 MVA HG23 H 1 0.842 0.005 . 1 . 3 . . . 11 MVA HG23 . 27800 1 164 . 1 . 1 11 11 MVA HN1 H 1 2.705 0.005 . 1 . 3 . . . 11 MVA HN1 . 27800 1 165 . 1 . 1 11 11 MVA HN2 H 1 2.705 0.005 . 1 . 3 . . . 11 MVA HN2 . 27800 1 166 . 1 . 1 11 11 MVA HN3 H 1 2.705 0.005 . 1 . 3 . . . 11 MVA HN3 . 27800 1 167 . 1 . 1 11 11 MVA C C 13 173.9 0.3 . 1 . . . . . 11 MVA C . 27800 1 168 . 1 . 1 11 11 MVA CA C 13 58.1 0.3 . 1 . . . . . 11 MVA CA . 27800 1 169 . 1 . 1 11 11 MVA CB C 13 29.1 0.3 . 1 . . . . . 11 MVA CB . 27800 1 170 . 1 . 1 11 11 MVA CG1 C 13 18.8 0.3 . 1 . . . . . 11 MVA CG1 . 27800 1 171 . 1 . 1 11 11 MVA CG2 C 13 20.2 0.3 . 1 . . . . . 11 MVA CG2 . 27800 1 172 . 1 . 1 11 11 MVA CN C 13 29.9 0.3 . 1 . . . . . 11 MVA CN . 27800 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 27800 _Coupling_constant_list.ID 1 _Coupling_constant_list.Name . _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 700 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 6 '1D 1H' . . . 27800 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 2JHAHA . 1 1 3 3 SAR HA2 H 1 2 . 1 1 3 3 SAR HA3 H 1 2 14.1 . . 0.2 . . . . . . . . . . . . . 27800 1 2 2JHBHB . 1 1 4 4 MLE HB2 H 1 2 . 1 1 4 4 MLE HB3 H 1 2 14.7 . . 0.2 . . . . . . . . . . . . . 27800 1 3 2JHBHB . 1 1 9 9 MLE HB2 H 1 2 . 1 1 9 9 MLE HB3 H 1 2 14.7 . . 0.2 . . . . . . . . . . . . . 27800 1 4 2JHDHD . 1 1 1 1 BMT HD21 H 1 2 . 1 1 1 1 BMT HD22 H 1 2 13.0 . . 0.2 . . . . . . . . . . . . . 27800 1 5 3JHNHA . 1 1 2 2 THR H H 1 1 . 1 1 2 2 THR HA H 1 1 9.6 . . 0.2 . . . . . . . . . . . . . 27800 1 6 3JHNHA . 1 1 5 5 VAL H H 1 1 . 1 1 5 5 VAL HA H 1 1 8.9 . . 0.2 . . . . . . . . . . . . . 27800 1 7 3JHNHA . 1 1 7 7 ALA H H 1 1 . 1 1 7 7 ALA HA H 1 1 7.0 . . 0.2 . . . . . . . . . . . . . 27800 1 8 3JHNHA . 1 1 8 8 DAL H H 1 1 . 1 1 8 8 DAL HA H 1 1 7.2 . . 0.5 . . . . . . . . . . . . . 27800 1 9 3JHAHB . 1 1 1 1 BMT HA H 1 1 . 1 1 1 1 BMT HB H 1 1 6.2 . . 0.5 . . . . . . . . . . . . . 27800 1 10 3JHAHB . 1 1 1 1 BMT HG2 H 1 1 . 1 1 1 1 BMT HD11 H 1 1 6.7 . . 0.2 . . . . . . . . . . . . . 27800 1 11 3JHAHB . 1 1 1 1 BMT HG1 H 1 1 . 1 1 1 1 BMT HB H 1 1 5.7 . . 0.5 . . . . . . . . . . . . . 27800 1 12 3JHAHB . 1 1 2 2 THR HA H 1 1 . 1 1 2 2 THR HB H 1 1 9.7 . . 0.2 . . . . . . . . . . . . . 27800 1 13 3JHAHB . 1 1 4 4 MLE HA H 1 1 . 1 1 4 4 MLE HB2 H 1 2 4.4 . . 0.2 . . . . . . . . . . . . . 27800 1 14 3JHAHB . 1 1 4 4 MLE HA H 1 1 . 1 1 4 4 MLE HB3 H 1 2 10.2 . . 0.2 . . . . . . . . . . . . . 27800 1 15 3JHAHB . 1 1 4 4 MLE HG H 1 1 . 1 1 4 4 MLE HD11 H 1 1 6.5 . . 0.2 . . . . . . . . . . . . . 27800 1 16 3JHAHB . 1 1 4 4 MLE HG H 1 1 . 1 1 4 4 MLE HD21 H 1 1 6.5 . . 0.2 . . . . . . . . . . . . . 27800 1 17 3JHAHB . 1 1 5 5 VAL HA H 1 1 . 1 1 5 5 VAL HB H 1 1 9.1 . . 0.2 . . . . . . . . . . . . . 27800 1 18 3JHAHB . 1 1 5 5 VAL HB H 1 1 . 1 1 5 5 VAL HG11 H 1 1 6.7 . . 0.2 . . . . . . . . . . . . . 27800 1 19 3JHAHB . 1 1 6 6 MLE HA H 1 1 . 1 1 6 6 MLE HB2 H 1 2 5.4 . . 0.2 . . . . . . . . . . . . . 27800 1 20 3JHAHB . 1 1 6 6 MLE HA H 1 1 . 1 1 6 6 MLE HB3 H 1 2 10.5 . . 0.2 . . . . . . . . . . . . . 27800 1 21 3JHAHB . 1 1 6 6 MLE HG H 1 1 . 1 1 6 6 MLE HD11 H 1 1 6.5 . . 0.2 . . . . . . . . . . . . . 27800 1 22 3JHAHB . 1 1 6 6 MLE HG H 1 1 . 1 1 6 6 MLE HD21 H 1 1 6.6 . . 0.2 . . . . . . . . . . . . . 27800 1 23 3JHAHB . 1 1 7 7 ALA HA H 1 1 . 1 1 7 7 ALA HB1 H 1 1 7.1 . . 0.2 . . . . . . . . . . . . . 27800 1 24 3JHAHB . 1 1 8 8 DAL HA H 1 1 . 1 1 8 8 DAL HB1 H 1 1 6.8 . . 0.2 . . . . . . . . . . . . . 27800 1 25 3JHAHB . 1 1 9 9 MLE HA H 1 1 . 1 1 9 9 MLE HB2 H 1 2 10.1 . . 0.2 . . . . . . . . . . . . . 27800 1 26 3JHAHB . 1 1 9 9 MLE HA H 1 1 . 1 1 9 9 MLE HB3 H 1 2 4.2 . . 0.2 . . . . . . . . . . . . . 27800 1 27 3JHAHB . 1 1 9 9 MLE HG H 1 1 . 1 1 9 9 MLE HD11 H 1 1 6.5 . . 0.2 . . . . . . . . . . . . . 27800 1 28 3JHAHB . 1 1 10 10 MLE HA H 1 1 . 1 1 10 10 MLE HB2 H 1 2 7.0 . . 0.2 . . . . . . . . . . . . . 27800 1 29 3JHAHB . 1 1 10 10 MLE HA H 1 1 . 1 1 10 10 MLE HB3 H 1 2 7.0 . . 0.2 . . . . . . . . . . . . . 27800 1 30 3JHAHB . 1 1 10 10 MLE HG H 1 1 . 1 1 10 10 MLE HD11 H 1 1 6.6 . . 0.2 . . . . . . . . . . . . . 27800 1 31 3JHAHB . 1 1 10 10 MLE HG H 1 1 . 1 1 10 10 MLE HD21 H 1 1 6.6 . . 0.2 . . . . . . . . . . . . . 27800 1 32 3JHAHB . 1 1 11 11 MVA HA H 1 1 . 1 1 11 11 MVA HB H 1 1 11.0 . . 0.2 . . . . . . . . . . . . . 27800 1 33 3JHAHB . 1 1 11 11 MVA HB H 1 1 . 1 1 11 11 MVA HG11 H 1 1 6.7 . . 0.2 . . . . . . . . . . . . . 27800 1 34 3JHAHB . 1 1 11 11 MVA HB H 1 1 . 1 1 11 11 MVA HG11 H 1 1 6.6 . . 0.2 . . . . . . . . . . . . . 27800 1 stop_ save_