data_27728 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27728 _Entry.Title ; Structure determination of N-terminal fragment of UL49.5 protein from bovine herpesvirus 1 by NMR spectroscopy and molecular dynamics ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-14 _Entry.Accession_date 2018-12-14 _Entry.Last_release_date 2018-12-14 _Entry.Original_release_date 2018-12-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Natalia Karska . . . . 27728 2 Malgorzata Graul . . . . 27728 3 Emilia Sikorska . . . . 27728 4 Igor Zhukov . . . . 27728 5 Magdalena Slusarz . . . . 27728 6 Franciszek Kasprzykowski . . . . 27728 7 Andrea Lipinska . . . . 27728 8 Sylwia Rodziewicz-Motowidlo . . . . 27728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 218 27728 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-02-25 . original BMRB . 27728 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27730 TMC.BHV 27728 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27728 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bbamem.2019.02.005 _Citation.PubMed_ID 30772281 _Citation.Full_citation . _Citation.Title ; Structure determination of UL49.5 transmembrane protein from bovine herpesvirus 1 by NMR spectroscopy and molecular dynamics. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Biomembr.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Biomembranes' _Citation.Journal_volume 1861 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2642 _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 926 _Citation.Page_last 938 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Natalia Karska N. . . . 27728 1 2 Malgorzata Graul M. . . . 27728 1 3 Emilia Sikorska E. . . . 27728 1 4 Igor Zhukov I. . . . 27728 1 5 Magdalena Slusarz M. J. . . 27728 1 6 Franciszek Kasprzykowski F. . . . 27728 1 7 Andrea Lipinska A. D. . . 27728 1 8 Sylwia Rodziewicz-Motowidlo S. . . . 27728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27728 _Assembly.ID 1 _Assembly.Name N.BHV _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3819 _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 N.BHV 1 $N.BHV A . yes native no no . . . 27728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N.BHV _Entity.Sf_category entity _Entity.Sf_framecode N.BHV _Entity.Entry_ID 27728 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name N.BHV _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 ; RDPLLDAXRREGAXDFWSAG XYARGVPLSEPPQAL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is the N-terminal domain of a transmembrane protein' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'N-terminal fragment of UL49.5 from bovine herpesvirus 1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3819 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; UL49.5 protein blocks the transporter associated with antigen processing (TAP). The interaction of the UL49.5 protein with the TAP complex blocks conformational rearrangements in TAP required for peptide translocation into the endoplasmic reticulum (ER). In addition, UL49.5 induces degradation of the transporter and the UL49.5 protein itself (18). A truncated form of the UL49.5 protein lacking the cytoplasmic tail can still block the translocation of peptides, but it fails to trigger degradation of the TAP complex. ; 27728 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ARG . 27728 1 2 2 ASP . 27728 1 3 3 PRO . 27728 1 4 4 LEU . 27728 1 5 5 LEU . 27728 1 6 6 ASP . 27728 1 7 7 ALA . 27728 1 8 8 NLE . 27728 1 9 9 ARG . 27728 1 10 10 ARG . 27728 1 11 11 GLU . 27728 1 12 12 GLY . 27728 1 13 13 ALA . 27728 1 14 14 NLE . 27728 1 15 15 ASP . 27728 1 16 16 PHE . 27728 1 17 17 TRP . 27728 1 18 18 SER . 27728 1 19 19 ALA . 27728 1 20 20 GLY . 27728 1 21 21 ABA . 27728 1 22 22 TYR . 27728 1 23 23 ALA . 27728 1 24 24 ARG . 27728 1 25 25 GLY . 27728 1 26 26 VAL . 27728 1 27 27 PRO . 27728 1 28 28 LEU . 27728 1 29 29 SER . 27728 1 30 30 GLU . 27728 1 31 31 PRO . 27728 1 32 32 PRO . 27728 1 33 33 GLN . 27728 1 34 34 ALA . 27728 1 35 35 LEU . 27728 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 . ARG 1 1 27728 1 . ASP 2 2 27728 1 . PRO 3 3 27728 1 . LEU 4 4 27728 1 . LEU 5 5 27728 1 . ASP 6 6 27728 1 . ALA 7 7 27728 1 . NLE 8 8 27728 1 . ARG 9 9 27728 1 . ARG 10 10 27728 1 . GLU 11 11 27728 1 . GLY 12 12 27728 1 . ALA 13 13 27728 1 . NLE 14 14 27728 1 . ASP 15 15 27728 1 . PHE 16 16 27728 1 . TRP 17 17 27728 1 . SER 18 18 27728 1 . ALA 19 19 27728 1 . GLY 20 20 27728 1 . ABA 21 21 27728 1 . TYR 22 22 27728 1 . ALA 23 23 27728 1 . ARG 24 24 27728 1 . GLY 25 25 27728 1 . VAL 26 26 27728 1 . PRO 27 27 27728 1 . LEU 28 28 27728 1 . SER 29 29 27728 1 . GLU 30 30 27728 1 . PRO 31 31 27728 1 . PRO 32 32 27728 1 . GLN 33 33 27728 1 . ALA 34 34 27728 1 . LEU 35 35 27728 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 27728 _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 $N.BHV . 10320 virus . BHV-1 BHV-1 . . Viruses . Varicellovirus BHV-1 . . . . . . . . . . . UL49.5 . 27728 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 27728 _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 $N.BHV . 'chemical synthesis' . . . . . . . . . . . . . . . . 27728 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 27728 _Chem_comp.ID ABA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ABA _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2015-02-19 _Chem_comp.Modified_date 2015-02-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1CWC _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 27728 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 27728 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 27728 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.385 27728 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 27728 ABA O=C(O)C(N)CC SMILES ACDLabs 12.01 27728 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 27728 ABA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 27728 ABA '(2S)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 27728 ABA 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 . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 27728 ABA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 27728 ABA C C C C . C . . N 0 . . . 1 no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 27728 ABA O O O O . O . . N 0 . . . 1 no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 27728 ABA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 27728 ABA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 27728 ABA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 27728 ABA H H H H . H . . N 0 . . . 1 no no . . . . 8.470 . 34.586 . 19.586 . -0.517 1.922 -0.535 8 . 27728 ABA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 8.228 . 35.802 . 18.523 . -1.586 1.699 0.720 9 . 27728 ABA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.905 . 36.420 . 20.114 . -0.445 -0.263 1.443 10 . 27728 ABA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 11.421 . 34.083 . 18.859 . -1.122 -0.213 -1.531 11 . 27728 ABA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.968 . 35.154 . 20.194 . -0.887 -1.695 -0.574 12 . 27728 ABA HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 11.284 . 32.945 . 21.037 . -2.729 -1.010 0.938 13 . 27728 ABA HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 10.199 . 34.237 . 21.654 . -2.964 0.472 -0.020 14 . 27728 ABA HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.652 . 33.167 . 20.319 . -3.292 -1.119 -0.747 15 . 27728 ABA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 27728 ABA 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 . 27728 ABA 2 . SING N H no N 2 . 27728 ABA 3 . SING N HN2 no N 3 . 27728 ABA 4 . SING CA C no N 4 . 27728 ABA 5 . SING CA CB no N 5 . 27728 ABA 6 . SING CA HA no N 6 . 27728 ABA 7 . DOUB C O no N 7 . 27728 ABA 8 . SING C OXT no N 8 . 27728 ABA 9 . SING CB CG no N 9 . 27728 ABA 10 . SING CB HB3 no N 10 . 27728 ABA 11 . SING CB HB2 no N 11 . 27728 ABA 12 . SING CG HG1 no N 12 . 27728 ABA 13 . SING CG HG3 no N 13 . 27728 ABA 14 . SING CG HG2 no N 14 . 27728 ABA 15 . SING OXT HXT no N 15 . 27728 ABA stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 27728 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _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 NLE _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/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(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 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 '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 no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 27728 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27728 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27728 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 27728 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 27728 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 27728 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 27728 NLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27728 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 27728 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 27728 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 27728 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 27728 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 27728 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 27728 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 27728 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 27728 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 27728 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 27728 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 27728 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 27728 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 27728 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 27728 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 27728 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 27728 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 27728 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 27728 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 27728 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 27728 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 27728 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 27728 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 27728 NLE 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 . 27728 NLE 2 . SING N H no N 2 . 27728 NLE 3 . SING N HN2 no N 3 . 27728 NLE 4 . SING CA C no N 4 . 27728 NLE 5 . SING CA CB no N 5 . 27728 NLE 6 . SING CA HA no N 6 . 27728 NLE 7 . DOUB C O no N 7 . 27728 NLE 8 . SING C OXT no N 8 . 27728 NLE 9 . SING OXT HXT no N 9 . 27728 NLE 10 . SING CB CG no N 10 . 27728 NLE 11 . SING CB HB2 no N 11 . 27728 NLE 12 . SING CB HB3 no N 12 . 27728 NLE 13 . SING CG CD no N 13 . 27728 NLE 14 . SING CG HG2 no N 14 . 27728 NLE 15 . SING CG HG3 no N 15 . 27728 NLE 16 . SING CD CE no N 16 . 27728 NLE 17 . SING CD HD2 no N 17 . 27728 NLE 18 . SING CD HD3 no N 18 . 27728 NLE 19 . SING CE HE1 no N 19 . 27728 NLE 20 . SING CE HE2 no N 20 . 27728 NLE 21 . SING CE HE3 no N 21 . 27728 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27728 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'NMR experiments were performed using 100 mM DPC-d38 in water (90%:10% H2O:D2O).' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 N.BHV 'natural abundance' . . 1 $N.BHV . . 4.8 . . mM . . . . 27728 1 2 DPC 'natural abundance' . . . . . . 100 . . mM . . . . 27728 1 3 'Acetic Acid-d4' 'natural abundance' . . . . . . 0.02 . . mM . . . . 27728 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27728 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27728 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 27728 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 27728 1 pH 5 . pH 27728 1 pressure 1 . atm 27728 1 temperature 303 . K 27728 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27728 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27728 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27728 1 'chemical shift calculation' 27728 1 'peak picking' 27728 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 27728 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 27728 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27728 2 'structure solution' 27728 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 27728 _Software.ID 3 _Software.Type . _Software.Name AMBER _Software.Version 15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 27728 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 27728 3 refinement 27728 3 'structure solution' 27728 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 27728 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27728 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Uniform NMR System' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27728 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27728 1 2 spectrometer_2 Agilent 'Uniform NMR System' . 800 . . . 27728 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 27728 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using NOE connectives' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27728 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27728 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27728 1 4 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27728 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 27728 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27728 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 27728 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 27728 1 2 '2D 1H-1H NOESY' . . . 27728 1 4 '2D 1H-1H ROESY' . . . 27728 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 1 $SPARKY . . 27728 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG HA H 1 3.85 0.02 . 1 . . . . . 1 ARG HA . 27728 1 2 . 1 1 1 1 ARG HB2 H 1 1.90 0.02 . 2 . . . . . 1 ARG HB2 . 27728 1 3 . 1 1 1 1 ARG HB3 H 1 1.90 0.02 . 2 . . . . . 1 ARG HB3 . 27728 1 4 . 1 1 1 1 ARG HG2 H 1 1.59 0.02 . 2 . . . . . 1 ARG HG2 . 27728 1 5 . 1 1 1 1 ARG HG3 H 1 1.59 0.02 . 2 . . . . . 1 ARG HG3 . 27728 1 6 . 1 1 2 2 ASP H H 1 9.09 0.02 . 1 . . . . . 2 ASP H . 27728 1 7 . 1 1 2 2 ASP HA H 1 5.07 0.02 . 1 . . . . . 2 ASP HA . 27728 1 8 . 1 1 2 2 ASP HB2 H 1 2.99 0.02 . 1 . . . . . 2 ASP HB2 . 27728 1 9 . 1 1 2 2 ASP HB3 H 1 2.88 0.02 . 1 . . . . . 2 ASP HB3 . 27728 1 10 . 1 1 3 3 PRO HA H 1 4.02 0.02 . 1 . . . . . 3 PRO HA . 27728 1 11 . 1 1 3 3 PRO HB2 H 1 2.05 0.02 . 1 . . . . . 3 PRO HB2 . 27728 1 12 . 1 1 3 3 PRO HG2 H 1 1.92 0.02 . 2 . . . . . 3 PRO HG2 . 27728 1 13 . 1 1 3 3 PRO HG3 H 1 1.92 0.02 . 2 . . . . . 3 PRO HG3 . 27728 1 14 . 1 1 3 3 PRO HD2 H 1 3.57 0.02 . 1 . . . . . 3 PRO HD2 . 27728 1 15 . 1 1 3 3 PRO HD3 H 1 3.51 0.02 . 1 . . . . . 3 PRO HD3 . 27728 1 16 . 1 1 4 4 LEU H H 1 8.36 0.02 . 1 . . . . . 4 LEU H . 27728 1 17 . 1 1 4 4 LEU HA H 1 4.12 0.02 . 1 . . . . . 4 LEU HA . 27728 1 18 . 1 1 4 4 LEU HB2 H 1 1.73 0.02 . 2 . . . . . 4 LEU HB2 . 27728 1 19 . 1 1 4 4 LEU HB3 H 1 1.73 0.02 . 2 . . . . . 4 LEU HB3 . 27728 1 20 . 1 1 4 4 LEU HG H 1 1.63 0.02 . 1 . . . . . 4 LEU HG . 27728 1 21 . 1 1 4 4 LEU HD11 H 1 0.93 0.02 . 2 . . . . . 4 LEU QD1 . 27728 1 22 . 1 1 4 4 LEU HD12 H 1 0.93 0.02 . 2 . . . . . 4 LEU QD1 . 27728 1 23 . 1 1 4 4 LEU HD13 H 1 0.93 0.02 . 2 . . . . . 4 LEU QD1 . 27728 1 24 . 1 1 4 4 LEU HD21 H 1 0.86 0.02 . 2 . . . . . 4 LEU QD2 . 27728 1 25 . 1 1 4 4 LEU HD22 H 1 0.86 0.02 . 2 . . . . . 4 LEU QD2 . 27728 1 26 . 1 1 4 4 LEU HD23 H 1 0.86 0.02 . 2 . . . . . 4 LEU QD2 . 27728 1 27 . 1 1 5 5 LEU H H 1 7.68 0.02 . 1 . . . . . 5 LEU H . 27728 1 28 . 1 1 5 5 LEU HA H 1 3.96 0.02 . 1 . . . . . 5 LEU HA . 27728 1 29 . 1 1 5 5 LEU HB2 H 1 1.68 0.02 . 2 . . . . . 5 LEU HB2 . 27728 1 30 . 1 1 5 5 LEU HB3 H 1 1.68 0.02 . 2 . . . . . 5 LEU HB3 . 27728 1 31 . 1 1 5 5 LEU HG H 1 1.63 0.02 . 1 . . . . . 5 LEU HG . 27728 1 32 . 1 1 5 5 LEU HD11 H 1 0.93 0.02 . 2 . . . . . 5 LEU QD1 . 27728 1 33 . 1 1 5 5 LEU HD12 H 1 0.93 0.02 . 2 . . . . . 5 LEU QD1 . 27728 1 34 . 1 1 5 5 LEU HD13 H 1 0.93 0.02 . 2 . . . . . 5 LEU QD1 . 27728 1 35 . 1 1 5 5 LEU HD21 H 1 0.85 0.02 . 2 . . . . . 5 LEU QD2 . 27728 1 36 . 1 1 5 5 LEU HD22 H 1 0.85 0.02 . 2 . . . . . 5 LEU QD2 . 27728 1 37 . 1 1 5 5 LEU HD23 H 1 0.85 0.02 . 2 . . . . . 5 LEU QD2 . 27728 1 38 . 1 1 6 6 ASP H H 1 8.01 0.02 . 1 . . . . . 6 ASP H . 27728 1 39 . 1 1 6 6 ASP HA H 1 4.34 0.02 . 1 . . . . . 6 ASP HA . 27728 1 40 . 1 1 6 6 ASP HB2 H 1 2.76 0.02 . 2 . . . . . 6 ASP HB2 . 27728 1 41 . 1 1 6 6 ASP HB3 H 1 2.76 0.02 . 2 . . . . . 6 ASP HB3 . 27728 1 42 . 1 1 7 7 ALA H H 1 7.85 0.02 . 1 . . . . . 7 ALA H . 27728 1 43 . 1 1 7 7 ALA HA H 1 4.10 0.02 . 1 . . . . . 7 ALA HA . 27728 1 44 . 1 1 7 7 ALA HB1 H 1 1.51 0.02 . 1 . . . . . 7 ALA HB . 27728 1 45 . 1 1 7 7 ALA HB2 H 1 1.51 0.02 . 1 . . . . . 7 ALA HB . 27728 1 46 . 1 1 7 7 ALA HB3 H 1 1.51 0.02 . 1 . . . . . 7 ALA HB . 27728 1 47 . 1 1 8 8 NLE H H 1 8.08 0.02 . 1 . . . . . 8 NLE H . 27728 1 48 . 1 1 8 8 NLE HA H 1 3.97 0.02 . 1 . . . . . 8 NLE HA . 27728 1 49 . 1 1 8 8 NLE HD2 H 1 1.24 0.02 . 2 . . . . . 8 NLE QD . 27728 1 50 . 1 1 8 8 NLE HD3 H 1 1.24 0.02 . 2 . . . . . 8 NLE QD . 27728 1 51 . 1 1 8 8 NLE HE1 H 1 0.80 0.02 . 2 . . . . . 8 NLE QE . 27728 1 52 . 1 1 8 8 NLE HE2 H 1 0.80 0.02 . 2 . . . . . 8 NLE QE . 27728 1 53 . 1 1 8 8 NLE HE3 H 1 0.80 0.02 . 2 . . . . . 8 NLE QE . 27728 1 54 . 1 1 9 9 ARG H H 1 8.08 0.02 . 1 . . . . . 9 ARG H . 27728 1 55 . 1 1 9 9 ARG HA H 1 3.98 0.02 . 1 . . . . . 9 ARG HA . 27728 1 56 . 1 1 9 9 ARG HB2 H 1 1.98 0.02 . 1 . . . . . 9 ARG HB2 . 27728 1 57 . 1 1 9 9 ARG HB3 H 1 1.89 0.02 . 1 . . . . . 9 ARG HB3 . 27728 1 58 . 1 1 9 9 ARG HG2 H 1 1.76 0.02 . 1 . . . . . 9 ARG HG2 . 27728 1 59 . 1 1 9 9 ARG HG3 H 1 1.59 0.02 . 1 . . . . . 9 ARG HG3 . 27728 1 60 . 1 1 9 9 ARG HD2 H 1 3.15 0.02 . 2 . . . . . 9 ARG HD2 . 27728 1 61 . 1 1 9 9 ARG HD3 H 1 3.15 0.02 . 2 . . . . . 9 ARG HD3 . 27728 1 62 . 1 1 9 9 ARG HE H 1 7.50 0.02 . 1 . . . . . 9 ARG HE . 27728 1 63 . 1 1 10 10 ARG H H 1 7.89 0.02 . 1 . . . . . 10 ARG H . 27728 1 64 . 1 1 10 10 ARG HA H 1 4.12 0.02 . 1 . . . . . 10 ARG HA . 27728 1 65 . 1 1 10 10 ARG HB2 H 1 1.92 0.02 . 2 . . . . . 10 ARG HB2 . 27728 1 66 . 1 1 10 10 ARG HB3 H 1 1.92 0.02 . 2 . . . . . 10 ARG HB3 . 27728 1 67 . 1 1 10 10 ARG HG2 H 1 1.76 0.02 . 1 . . . . . 10 ARG HG2 . 27728 1 68 . 1 1 10 10 ARG HG3 H 1 1.60 0.02 . 1 . . . . . 10 ARG HG3 . 27728 1 69 . 1 1 10 10 ARG HD2 H 1 3.19 0.02 . 2 . . . . . 10 ARG HD2 . 27728 1 70 . 1 1 10 10 ARG HD3 H 1 3.19 0.02 . 2 . . . . . 10 ARG HD3 . 27728 1 71 . 1 1 10 10 ARG HE H 1 7.35 0.02 . 1 . . . . . 10 ARG HE . 27728 1 72 . 1 1 11 11 GLU H H 1 8.02 0.02 . 1 . . . . . 11 GLU H . 27728 1 73 . 1 1 11 11 GLU HA H 1 4.26 0.02 . 1 . . . . . 11 GLU HA . 27728 1 74 . 1 1 11 11 GLU HB2 H 1 2.17 0.02 . 2 . . . . . 11 GLU HB2 . 27728 1 75 . 1 1 11 11 GLU HB3 H 1 2.17 0.02 . 2 . . . . . 11 GLU HB3 . 27728 1 76 . 1 1 11 11 GLU HG2 H 1 2.50 0.02 . 1 . . . . . 11 GLU HG2 . 27728 1 77 . 1 1 11 11 GLU HG3 H 1 2.42 0.02 . 1 . . . . . 11 GLU HG3 . 27728 1 78 . 1 1 12 12 GLY H H 1 8.15 0.02 . 1 . . . . . 12 GLY H . 27728 1 79 . 1 1 12 12 GLY HA2 H 1 3.88 0.02 . 2 . . . . . 12 GLY HA2 . 27728 1 80 . 1 1 12 12 GLY HA3 H 1 3.88 0.02 . 2 . . . . . 12 GLY HA3 . 27728 1 81 . 1 1 13 13 ALA H H 1 7.96 0.02 . 1 . . . . . 13 ALA H . 27728 1 82 . 1 1 13 13 ALA HA H 1 4.12 0.02 . 1 . . . . . 13 ALA HA . 27728 1 83 . 1 1 13 13 ALA HB1 H 1 1.42 0.02 . 1 . . . . . 13 ALA HB . 27728 1 84 . 1 1 13 13 ALA HB2 H 1 1.42 0.02 . 1 . . . . . 13 ALA HB . 27728 1 85 . 1 1 13 13 ALA HB3 H 1 1.42 0.02 . 1 . . . . . 13 ALA HB . 27728 1 86 . 1 1 15 15 ASP H H 1 8.12 0.02 . 1 . . . . . 15 ASP H . 27728 1 87 . 1 1 15 15 ASP HA H 1 4.45 0.02 . 1 . . . . . 15 ASP HA . 27728 1 88 . 1 1 15 15 ASP HB2 H 1 2.76 0.02 . 1 . . . . . 15 ASP HB2 . 27728 1 89 . 1 1 15 15 ASP HB3 H 1 2.71 0.02 . 1 . . . . . 15 ASP HB3 . 27728 1 90 . 1 1 16 16 PHE H H 1 7.93 0.02 . 1 . . . . . 16 PHE H . 27728 1 91 . 1 1 16 16 PHE HA H 1 4.28 0.02 . 1 . . . . . 16 PHE HA . 27728 1 92 . 1 1 16 16 PHE HB2 H 1 2.99 0.02 . 2 . . . . . 16 PHE HB2 . 27728 1 93 . 1 1 16 16 PHE HB3 H 1 2.99 0.02 . 2 . . . . . 16 PHE HB3 . 27728 1 94 . 1 1 17 17 TRP H H 1 7.83 0.02 . 1 . . . . . 17 TRP H . 27728 1 95 . 1 1 17 17 TRP HA H 1 4.42 0.02 . 1 . . . . . 17 TRP HA . 27728 1 96 . 1 1 17 17 TRP HB2 H 1 3.32 0.02 . 1 . . . . . 17 TRP HB2 . 27728 1 97 . 1 1 17 17 TRP HB3 H 1 3.21 0.02 . 1 . . . . . 17 TRP HB3 . 27728 1 98 . 1 1 17 17 TRP HD1 H 1 7.08 0.02 . 1 . . . . . 17 TRP HD1 . 27728 1 99 . 1 1 17 17 TRP HE3 H 1 7.43 0.02 . 1 . . . . . 17 TRP HE3 . 27728 1 100 . 1 1 17 17 TRP HZ2 H 1 7.23 0.02 . 1 . . . . . 17 TRP HZ2 . 27728 1 101 . 1 1 17 17 TRP HH2 H 1 6.99 0.02 . 1 . . . . . 17 TRP HH2 . 27728 1 102 . 1 1 18 18 SER H H 1 7.96 0.02 . 1 . . . . . 18 SER H . 27728 1 103 . 1 1 18 18 SER HA H 1 4.23 0.02 . 1 . . . . . 18 SER HA . 27728 1 104 . 1 1 18 18 SER HB2 H 1 3.88 0.02 . 1 . . . . . 18 SER HB2 . 27728 1 105 . 1 1 18 18 SER HB3 H 1 3.81 0.02 . 1 . . . . . 18 SER HB3 . 27728 1 106 . 1 1 19 19 ALA H H 1 8.07 0.02 . 1 . . . . . 19 ALA H . 27728 1 107 . 1 1 19 19 ALA HA H 1 4.14 0.02 . 1 . . . . . 19 ALA HA . 27728 1 108 . 1 1 19 19 ALA HB1 H 1 1.39 0.02 . 1 . . . . . 19 ALA HB . 27728 1 109 . 1 1 19 19 ALA HB2 H 1 1.39 0.02 . 1 . . . . . 19 ALA HB . 27728 1 110 . 1 1 19 19 ALA HB3 H 1 1.39 0.02 . 1 . . . . . 19 ALA HB . 27728 1 111 . 1 1 20 20 GLY H H 1 8.15 0.02 . 1 . . . . . 20 GLY H . 27728 1 112 . 1 1 20 20 GLY HA2 H 1 3.75 0.02 . 2 . . . . . 20 GLY HA2 . 27728 1 113 . 1 1 20 20 GLY HA3 H 1 3.75 0.02 . 2 . . . . . 20 GLY HA3 . 27728 1 114 . 1 1 21 21 ABA H H 1 7.84 0.02 . 1 . . . . . 21 ABU H . 27728 1 115 . 1 1 21 21 ABA HA H 1 3.86 0.02 . 1 . . . . . 21 ABU HA . 27728 1 116 . 1 1 21 21 ABA HB2 H 1 1.61 0.02 . 2 . . . . . 21 ABU QB . 27728 1 117 . 1 1 21 21 ABA HB3 H 1 1.61 0.02 . 2 . . . . . 21 ABU QB . 27728 1 118 . 1 1 21 21 ABA HG1 H 1 0.69 0.02 . 2 . . . . . 21 ABU QG . 27728 1 119 . 1 1 21 21 ABA HG2 H 1 0.69 0.02 . 2 . . . . . 21 ABU QG . 27728 1 120 . 1 1 21 21 ABA HG3 H 1 0.69 0.02 . 2 . . . . . 21 ABU QG . 27728 1 121 . 1 1 22 22 TYR H H 1 7.86 0.02 . 1 . . . . . 22 TYR H . 27728 1 122 . 1 1 22 22 TYR HA H 1 4.32 0.02 . 1 . . . . . 22 TYR HA . 27728 1 123 . 1 1 22 22 TYR HB2 H 1 3.02 0.02 . 1 . . . . . 22 TYR HB2 . 27728 1 124 . 1 1 22 22 TYR HB3 H 1 2.91 0.02 . 1 . . . . . 22 TYR HB3 . 27728 1 125 . 1 1 22 22 TYR HD1 H 1 7.03 0.02 . 3 . . . . . 22 TYR HD1 . 27728 1 126 . 1 1 22 22 TYR HD2 H 1 7.03 0.02 . 3 . . . . . 22 TYR HD2 . 27728 1 127 . 1 1 22 22 TYR HE1 H 1 6.75 0.02 . 3 . . . . . 22 TYR HE1 . 27728 1 128 . 1 1 22 22 TYR HE2 H 1 6.75 0.02 . 3 . . . . . 22 TYR HE2 . 27728 1 129 . 1 1 23 23 ALA H H 1 7.95 0.02 . 1 . . . . . 23 ALA H . 27728 1 130 . 1 1 23 23 ALA HA H 1 4.11 0.02 . 1 . . . . . 23 ALA HA . 27728 1 131 . 1 1 23 23 ALA HB1 H 1 1.36 0.02 . 1 . . . . . 23 ALA HB . 27728 1 132 . 1 1 23 23 ALA HB2 H 1 1.36 0.02 . 1 . . . . . 23 ALA HB . 27728 1 133 . 1 1 23 23 ALA HB3 H 1 1.36 0.02 . 1 . . . . . 23 ALA HB . 27728 1 134 . 1 1 24 24 ARG H H 1 7.83 0.02 . 1 . . . . . 24 ARG H . 27728 1 135 . 1 1 24 24 ARG HA H 1 4.17 0.02 . 1 . . . . . 24 ARG HA . 27728 1 136 . 1 1 24 24 ARG HB2 H 1 1.88 0.02 . 1 . . . . . 24 ARG HB2 . 27728 1 137 . 1 1 24 24 ARG HB3 H 1 1.75 0.02 . 1 . . . . . 24 ARG HB3 . 27728 1 138 . 1 1 24 24 ARG HG2 H 1 1.67 0.02 . 2 . . . . . 24 ARG HG2 . 27728 1 139 . 1 1 24 24 ARG HG3 H 1 1.67 0.02 . 2 . . . . . 24 ARG HG3 . 27728 1 140 . 1 1 24 24 ARG HD2 H 1 3.13 0.02 . 2 . . . . . 24 ARG HD2 . 27728 1 141 . 1 1 24 24 ARG HD3 H 1 3.13 0.02 . 2 . . . . . 24 ARG HD3 . 27728 1 142 . 1 1 24 24 ARG HE H 1 7.32 0.02 . 1 . . . . . 24 ARG HE . 27728 1 143 . 1 1 25 25 GLY H H 1 8.06 0.02 . 1 . . . . . 25 GLY H . 27728 1 144 . 1 1 25 25 GLY HA2 H 1 3.87 0.02 . 2 . . . . . 25 GLY HA2 . 27728 1 145 . 1 1 25 25 GLY HA3 H 1 3.87 0.02 . 2 . . . . . 25 GLY HA3 . 27728 1 146 . 1 1 26 26 VAL H H 1 7.80 0.02 . 1 . . . . . 26 VAL H . 27728 1 147 . 1 1 26 26 VAL HA H 1 4.30 0.02 . 1 . . . . . 26 VAL HA . 27728 1 148 . 1 1 26 26 VAL HB H 1 2.04 0.02 . 1 . . . . . 26 VAL HB . 27728 1 149 . 1 1 26 26 VAL HG11 H 1 0.89 0.02 . 2 . . . . . 26 VAL QG1 . 27728 1 150 . 1 1 26 26 VAL HG12 H 1 0.89 0.02 . 2 . . . . . 26 VAL QG1 . 27728 1 151 . 1 1 26 26 VAL HG13 H 1 0.89 0.02 . 2 . . . . . 26 VAL QG1 . 27728 1 152 . 1 1 26 26 VAL HG21 H 1 0.89 0.02 . 2 . . . . . 26 VAL QG2 . 27728 1 153 . 1 1 26 26 VAL HG22 H 1 0.89 0.02 . 2 . . . . . 26 VAL QG2 . 27728 1 154 . 1 1 26 26 VAL HG23 H 1 0.89 0.02 . 2 . . . . . 26 VAL QG2 . 27728 1 155 . 1 1 27 27 PRO HA H 1 4.40 0.02 . 1 . . . . . 27 PRO HA . 27728 1 156 . 1 1 27 27 PRO HB2 H 1 2.17 0.02 . 2 . . . . . 27 PRO HB2 . 27728 1 157 . 1 1 27 27 PRO HB3 H 1 2.17 0.02 . 2 . . . . . 27 PRO HB3 . 27728 1 158 . 1 1 27 27 PRO HG2 H 1 1.98 0.02 . 1 . . . . . 27 PRO HG2 . 27728 1 159 . 1 1 27 27 PRO HG3 H 1 1.92 0.02 . 1 . . . . . 27 PRO HG3 . 27728 1 160 . 1 1 27 27 PRO HD2 H 1 3.82 0.02 . 1 . . . . . 27 PRO HD2 . 27728 1 161 . 1 1 27 27 PRO HD3 H 1 3.57 0.02 . 1 . . . . . 27 PRO HD3 . 27728 1 162 . 1 1 28 28 LEU H H 1 8.11 0.02 . 1 . . . . . 28 LEU H . 27728 1 163 . 1 1 28 28 LEU HA H 1 4.30 0.02 . 1 . . . . . 28 LEU HA . 27728 1 164 . 1 1 28 28 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 28 LEU HB2 . 27728 1 165 . 1 1 28 28 LEU HB3 H 1 1.61 0.02 . 2 . . . . . 28 LEU HB3 . 27728 1 166 . 1 1 28 28 LEU HG H 1 1.57 0.02 . 1 . . . . . 28 LEU HG . 27728 1 167 . 1 1 28 28 LEU HD11 H 1 0.90 0.02 . 2 . . . . . 28 LEU QD1 . 27728 1 168 . 1 1 28 28 LEU HD12 H 1 0.90 0.02 . 2 . . . . . 28 LEU QD1 . 27728 1 169 . 1 1 28 28 LEU HD13 H 1 0.90 0.02 . 2 . . . . . 28 LEU QD1 . 27728 1 170 . 1 1 28 28 LEU HD21 H 1 0.84 0.02 . 2 . . . . . 28 LEU QD2 . 27728 1 171 . 1 1 28 28 LEU HD22 H 1 0.84 0.02 . 2 . . . . . 28 LEU QD2 . 27728 1 172 . 1 1 28 28 LEU HD23 H 1 0.84 0.02 . 2 . . . . . 28 LEU QD2 . 27728 1 173 . 1 1 29 29 SER H H 1 8.08 0.02 . 1 . . . . . 29 SER H . 27728 1 174 . 1 1 29 29 SER HA H 1 4.40 0.02 . 1 . . . . . 29 SER HA . 27728 1 175 . 1 1 29 29 SER HB2 H 1 3.79 0.02 . 2 . . . . . 29 SER HB2 . 27728 1 176 . 1 1 29 29 SER HB3 H 1 3.79 0.02 . 2 . . . . . 29 SER HB3 . 27728 1 177 . 1 1 30 30 GLU H H 1 8.16 0.02 . 1 . . . . . 30 GLU H . 27728 1 178 . 1 1 30 30 GLU HA H 1 4.64 0.02 . 1 . . . . . 30 GLU HA . 27728 1 179 . 1 1 30 30 GLU HB2 H 1 2.03 0.02 . 1 . . . . . 30 GLU HB2 . 27728 1 180 . 1 1 30 30 GLU HB3 H 1 1.83 0.02 . 1 . . . . . 30 GLU HB3 . 27728 1 181 . 1 1 30 30 GLU HG2 H 1 2.41 0.02 . 2 . . . . . 30 GLU HG2 . 27728 1 182 . 1 1 30 30 GLU HG3 H 1 2.41 0.02 . 2 . . . . . 30 GLU HG3 . 27728 1 183 . 1 1 31 31 PRO HA H 1 4.59 0.02 . 1 . . . . . 31 PRO HA . 27728 1 184 . 1 1 31 31 PRO HB2 H 1 2.26 0.02 . 2 . . . . . 31 PRO HB2 . 27728 1 185 . 1 1 31 31 PRO HB3 H 1 2.26 0.02 . 2 . . . . . 31 PRO HB3 . 27728 1 186 . 1 1 31 31 PRO HG2 H 1 1.98 0.02 . 1 . . . . . 31 PRO HG2 . 27728 1 187 . 1 1 31 31 PRO HG3 H 1 1.88 0.02 . 1 . . . . . 31 PRO HG3 . 27728 1 188 . 1 1 31 31 PRO HD2 H 1 3.76 0.02 . 1 . . . . . 31 PRO HD2 . 27728 1 189 . 1 1 31 31 PRO HD3 H 1 3.60 0.02 . 1 . . . . . 31 PRO HD3 . 27728 1 190 . 1 1 32 32 PRO HA H 1 4.34 0.02 . 1 . . . . . 32 PRO HA . 27728 1 191 . 1 1 32 32 PRO HB2 H 1 2.26 0.02 . 2 . . . . . 32 PRO HB2 . 27728 1 192 . 1 1 32 32 PRO HB3 H 1 2.26 0.02 . 2 . . . . . 32 PRO HB3 . 27728 1 193 . 1 1 32 32 PRO HG2 H 1 1.98 0.02 . 1 . . . . . 32 PRO HG2 . 27728 1 194 . 1 1 32 32 PRO HG3 H 1 1.87 0.02 . 1 . . . . . 32 PRO HG3 . 27728 1 195 . 1 1 32 32 PRO HD2 H 1 3.73 0.02 . 1 . . . . . 32 PRO HD2 . 27728 1 196 . 1 1 32 32 PRO HD3 H 1 3.58 0.02 . 1 . . . . . 32 PRO HD3 . 27728 1 197 . 1 1 33 33 GLN H H 1 8.47 0.02 . 1 . . . . . 33 GLN H . 27728 1 198 . 1 1 33 33 GLN HA H 1 4.16 0.02 . 1 . . . . . 33 GLN HA . 27728 1 199 . 1 1 33 33 GLN HB2 H 1 2.03 0.02 . 1 . . . . . 33 GLN HB2 . 27728 1 200 . 1 1 33 33 GLN HB3 H 1 1.95 0.02 . 1 . . . . . 33 GLN HB3 . 27728 1 201 . 1 1 33 33 GLN HG2 H 1 2.35 0.02 . 2 . . . . . 33 GLN HG2 . 27728 1 202 . 1 1 33 33 GLN HG3 H 1 2.35 0.02 . 2 . . . . . 33 GLN HG3 . 27728 1 203 . 1 1 34 34 ALA H H 1 8.25 0.02 . 1 . . . . . 34 ALA H . 27728 1 204 . 1 1 34 34 ALA HA H 1 4.22 0.02 . 1 . . . . . 34 ALA HA . 27728 1 205 . 1 1 34 34 ALA HB1 H 1 1.34 0.02 . 1 . . . . . 34 ALA HB . 27728 1 206 . 1 1 34 34 ALA HB2 H 1 1.34 0.02 . 1 . . . . . 34 ALA HB . 27728 1 207 . 1 1 34 34 ALA HB3 H 1 1.34 0.02 . 1 . . . . . 34 ALA HB . 27728 1 208 . 1 1 35 35 LEU H H 1 7.95 0.02 . 1 . . . . . 35 LEU H . 27728 1 209 . 1 1 35 35 LEU HA H 1 4.22 0.02 . 1 . . . . . 35 LEU HA . 27728 1 210 . 1 1 35 35 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 35 LEU HB2 . 27728 1 211 . 1 1 35 35 LEU HB3 H 1 1.61 0.02 . 2 . . . . . 35 LEU HB3 . 27728 1 212 . 1 1 35 35 LEU HG H 1 1.56 0.02 . 1 . . . . . 35 LEU HG . 27728 1 213 . 1 1 35 35 LEU HD11 H 1 0.88 0.02 . 2 . . . . . 35 LEU QD1 . 27728 1 214 . 1 1 35 35 LEU HD12 H 1 0.88 0.02 . 2 . . . . . 35 LEU QD1 . 27728 1 215 . 1 1 35 35 LEU HD13 H 1 0.88 0.02 . 2 . . . . . 35 LEU QD1 . 27728 1 216 . 1 1 35 35 LEU HD21 H 1 0.82 0.02 . 2 . . . . . 35 LEU QD2 . 27728 1 217 . 1 1 35 35 LEU HD22 H 1 0.82 0.02 . 2 . . . . . 35 LEU QD2 . 27728 1 218 . 1 1 35 35 LEU HD23 H 1 0.82 0.02 . 2 . . . . . 35 LEU QD2 . 27728 1 stop_ save_