data_27092 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27092 _Entry.Title ; Chemical Shifts of Transmembrane Segment XI of the Na+/H+ Antiporter of S. pombe in DPC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-05-03 _Entry.Accession_date 2017-05-03 _Entry.Last_release_date 2017-05-03 _Entry.Original_release_date 2017-05-03 _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 . 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 Kyungsoo Shin . . . . 27092 2 Larry Fligel . . . . 27092 3 Jan Rainey . K. . . 27092 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27092 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 27092 '1H chemical shifts' 175 27092 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 . . 2017-11-10 . original BMRB . 27092 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27092 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-017-12701-z _Citation.PubMed_ID 29038548 _Citation.Full_citation . _Citation.Title ; Transmembrane Segment XI of the Na(+)/H(+) Antiporter of S. pombe is a Critical Part of the Ion Translocation Pore. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 7 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 12793 _Citation.Page_last 12793 _Citation.Year 2017 _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 Debajyoti Dutta . . . . 27092 1 2 Kyungsoo Shin . . . . 27092 1 3 Jan Rainey . K. . . 27092 1 4 Larry Fliegel . . . . 27092 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27092 _Assembly.ID 1 _Assembly.Name Sod2_TMXI _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Sod2_TMXI 1 $Sod2_TMXI A . yes native no no . . . 27092 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sod2_TMXI _Entity.Sf_category entity _Entity.Sf_framecode Sod2_TMXI _Entity.Entry_ID 27092 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sod2_TMXI _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 ; XKKKEALFVGHFGPIGVCAV YMAFLAKLLLKKKX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; N-terminal Acetylation C-terminal Amide cap ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 0 ACE . 27092 1 2 1 LYS . 27092 1 3 2 LYS . 27092 1 4 3 LYS . 27092 1 5 4 GLU . 27092 1 6 5 ALA . 27092 1 7 6 LEU . 27092 1 8 7 PHE . 27092 1 9 8 VAL . 27092 1 10 9 GLY . 27092 1 11 10 HIS . 27092 1 12 11 PHE . 27092 1 13 12 GLY . 27092 1 14 13 PRO . 27092 1 15 14 ILE . 27092 1 16 15 GLY . 27092 1 17 16 VAL . 27092 1 18 17 CYS . 27092 1 19 18 ALA . 27092 1 20 19 VAL . 27092 1 21 20 TYR . 27092 1 22 21 MET . 27092 1 23 22 ALA . 27092 1 24 23 PHE . 27092 1 25 24 LEU . 27092 1 26 25 ALA . 27092 1 27 26 LYS . 27092 1 28 27 LEU . 27092 1 29 28 LEU . 27092 1 30 29 LEU . 27092 1 31 30 LYS . 27092 1 32 31 LYS . 27092 1 33 32 LYS . 27092 1 34 33 NH2 . 27092 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 . ACE 1 1 27092 1 . LYS 2 2 27092 1 . LYS 3 3 27092 1 . LYS 4 4 27092 1 . GLU 5 5 27092 1 . ALA 6 6 27092 1 . LEU 7 7 27092 1 . PHE 8 8 27092 1 . VAL 9 9 27092 1 . GLY 10 10 27092 1 . HIS 11 11 27092 1 . PHE 12 12 27092 1 . GLY 13 13 27092 1 . PRO 14 14 27092 1 . ILE 15 15 27092 1 . GLY 16 16 27092 1 . VAL 17 17 27092 1 . CYS 18 18 27092 1 . ALA 19 19 27092 1 . VAL 20 20 27092 1 . TYR 21 21 27092 1 . MET 22 22 27092 1 . ALA 23 23 27092 1 . PHE 24 24 27092 1 . LEU 25 25 27092 1 . ALA 26 26 27092 1 . LYS 27 27 27092 1 . LEU 28 28 27092 1 . LEU 29 29 27092 1 . LEU 30 30 27092 1 . LYS 31 31 27092 1 . LYS 32 32 27092 1 . LYS 33 33 27092 1 . NH2 34 34 27092 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 27092 _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 $Sod2_TMXI . 4896 organism . 'Schizosaccharomyces pombe' 'fission yeast' . . Eukaryota Fungi Schizosaccharomyces pombe . . . . . . . . . . . . . 27092 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 27092 _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 $Sod2_TMXI . 'chemical synthesis' . . . . . . . . . . . . . . . . 27092 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 27092 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 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 CC=O SMILES CACTVS 3.341 27092 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 27092 ACE CC=O SMILES_CANONICAL CACTVS 3.341 27092 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27092 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 27092 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 27092 ACE O=CC SMILES ACDLabs 10.04 27092 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 27092 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27092 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 27092 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 27092 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 27092 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 27092 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 27092 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 27092 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 27092 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 27092 ACE 2 . SING C CH3 no N 2 . 27092 ACE 3 . SING C H no N 3 . 27092 ACE 4 . SING CH3 H1 no N 4 . 27092 ACE 5 . SING CH3 H2 no N 5 . 27092 ACE 6 . SING CH3 H3 no N 6 . 27092 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 27092 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 27092 NH2 N SMILES ACDLabs 10.04 27092 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 27092 NH2 [NH2] SMILES CACTVS 3.341 27092 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 27092 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 27092 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27092 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 27092 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27092 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 27092 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 27092 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 27092 NH2 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 HN1 no N 1 . 27092 NH2 2 . SING N HN2 no N 2 . 27092 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27092 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'pH5; temperature 308.15 K.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Sod2_TMXI 'natural abundance' . . 1 $Sod2_TMXI . . 1 . . mM . . . . 27092 1 2 DPC-d38 '[U-99% 2H]' . . . . . . 150 . . mM . . . . 27092 1 3 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 27092 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 27092 1 5 CD3COO '[U-99% 2H]' . . . . . . 20 . . mM . . . . 27092 1 6 DTT-d6 '[U-99% 2H]' . . . . . . 10 . . mM . . . . 27092 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 27092 _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 pH 5 . pH 27092 1 pressure 1 . atm 27092 1 temperature 308.15 . K 27092 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27092 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27092 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27092 1 processing 27092 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27092 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27092 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27092 2 'data analysis' 27092 2 'peak picking' 27092 2 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 27092 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27092 _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 . . . 27092 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 27092 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27092 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27092 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27092 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 27092 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced to DSS' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.2514 . . . . . 27092 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 27092 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 27092 _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 . _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-13C HSQC' . . . 27092 1 2 '2D 1H-1H NOESY' . . . 27092 1 3 '2D 1H-1H TOCSY' . . . 27092 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 2 2 LYS H H 1 8.214 0.002 . 1 . . . . . 1 LYS H . 27092 1 2 . 1 1 2 2 LYS HA H 1 4.213 0.002 . 1 . . . . . 1 LYS HA . 27092 1 3 . 1 1 2 2 LYS HB2 H 1 1.703 0.006 . 2 . . . . . 1 LYS HB2 . 27092 1 4 . 1 1 2 2 LYS HB3 H 1 1.769 0.001 . 2 . . . . . 1 LYS HB3 . 27092 1 5 . 1 1 2 2 LYS HG2 H 1 1.429 0.000 . 1 . . . . . 1 LYS HG2 . 27092 1 6 . 1 1 2 2 LYS HD2 H 1 1.674 0.000 . 1 . . . . . 1 LYS HD2 . 27092 1 7 . 1 1 2 2 LYS CA C 13 56.778 0.000 . 1 . . . . . 1 LYS CA . 27092 1 8 . 1 1 2 2 LYS CB C 13 33.159 0.000 . 1 . . . . . 1 LYS CB . 27092 1 9 . 1 1 2 2 LYS CD C 13 29.211 0.000 . 1 . . . . . 1 LYS CD . 27092 1 10 . 1 1 3 3 LYS H H 1 8.312 0.001 . 1 . . . . . 2 LYS H . 27092 1 11 . 1 1 3 3 LYS HA H 1 4.273 0.001 . 1 . . . . . 2 LYS HA . 27092 1 12 . 1 1 3 3 LYS HB2 H 1 1.756 0.001 . 2 . . . . . 2 LYS HB2 . 27092 1 13 . 1 1 3 3 LYS HB3 H 1 1.817 0.002 . 2 . . . . . 2 LYS HB3 . 27092 1 14 . 1 1 3 3 LYS HG2 H 1 1.407 0.005 . 1 . . . . . 2 LYS HG2 . 27092 1 15 . 1 1 3 3 LYS HD2 H 1 1.667 0.001 . 1 . . . . . 2 LYS HD2 . 27092 1 16 . 1 1 3 3 LYS HE2 H 1 2.969 0.002 . 1 . . . . . 2 LYS HE2 . 27092 1 17 . 1 1 3 3 LYS CA C 13 56.624 0.000 . 1 . . . . . 2 LYS CA . 27092 1 18 . 1 1 3 3 LYS CB C 13 33.064 0.002 . 1 . . . . . 2 LYS CB . 27092 1 19 . 1 1 3 3 LYS CG C 13 24.957 0.000 . 1 . . . . . 2 LYS CG . 27092 1 20 . 1 1 3 3 LYS CD C 13 29.194 0.000 . 1 . . . . . 2 LYS CD . 27092 1 21 . 1 1 3 3 LYS CE C 13 42.183 0.000 . 1 . . . . . 2 LYS CE . 27092 1 22 . 1 1 4 4 LYS H H 1 8.334 0.003 . 1 . . . . . 3 LYS H . 27092 1 23 . 1 1 4 4 LYS HA H 1 4.198 0.003 . 1 . . . . . 3 LYS HA . 27092 1 24 . 1 1 4 4 LYS HB2 H 1 1.780 0.004 . 1 . . . . . 3 LYS HB2 . 27092 1 25 . 1 1 4 4 LYS HG2 H 1 1.423 0.000 . 1 . . . . . 3 LYS HG2 . 27092 1 26 . 1 1 4 4 LYS HD2 H 1 1.674 0.001 . 1 . . . . . 3 LYS HD2 . 27092 1 27 . 1 1 4 4 LYS HE2 H 1 3.008 0.001 . 1 . . . . . 3 LYS HE2 . 27092 1 28 . 1 1 4 4 LYS CA C 13 57.112 0.000 . 1 . . . . . 3 LYS CA . 27092 1 29 . 1 1 4 4 LYS CB C 13 33.032 0.000 . 1 . . . . . 3 LYS CB . 27092 1 30 . 1 1 4 4 LYS CG C 13 24.932 0.000 . 1 . . . . . 3 LYS CG . 27092 1 31 . 1 1 4 4 LYS CD C 13 29.581 0.000 . 1 . . . . . 3 LYS CD . 27092 1 32 . 1 1 4 4 LYS CE C 13 42.175 0.000 . 1 . . . . . 3 LYS CE . 27092 1 33 . 1 1 5 5 GLU H H 1 8.445 0.001 . 1 . . . . . 4 GLU H . 27092 1 34 . 1 1 5 5 GLU HA H 1 4.194 0.004 . 1 . . . . . 4 GLU HA . 27092 1 35 . 1 1 5 5 GLU HB2 H 1 1.933 0.002 . 2 . . . . . 4 GLU HB2 . 27092 1 36 . 1 1 5 5 GLU HB3 H 1 2.023 0.004 . 2 . . . . . 4 GLU HB3 . 27092 1 37 . 1 1 5 5 GLU HG2 H 1 2.263 0.003 . 1 . . . . . 4 GLU HG2 . 27092 1 38 . 1 1 5 5 GLU CA C 13 56.599 0.000 . 1 . . . . . 4 GLU CA . 27092 1 39 . 1 1 5 5 GLU CB C 13 30.161 0.011 . 1 . . . . . 4 GLU CB . 27092 1 40 . 1 1 5 5 GLU CG C 13 35.994 0.000 . 1 . . . . . 4 GLU CG . 27092 1 41 . 1 1 6 6 ALA H H 1 8.123 0.002 . 1 . . . . . 5 ALA H . 27092 1 42 . 1 1 6 6 ALA HA H 1 4.269 0.002 . 1 . . . . . 5 ALA HA . 27092 1 43 . 1 1 6 6 ALA HB1 H 1 1.364 0.002 . 1 . . . . . 5 ALA HB1 . 27092 1 44 . 1 1 6 6 ALA HB2 H 1 1.364 0.002 . 1 . . . . . 5 ALA HB2 . 27092 1 45 . 1 1 6 6 ALA HB3 H 1 1.364 0.002 . 1 . . . . . 5 ALA HB3 . 27092 1 46 . 1 1 6 6 ALA CA C 13 52.755 0.000 . 1 . . . . . 5 ALA CA . 27092 1 47 . 1 1 6 6 ALA CB C 13 19.450 0.000 . 1 . . . . . 5 ALA CB . 27092 1 48 . 1 1 7 7 LEU H H 1 8.132 0.002 . 1 . . . . . 6 LEU H . 27092 1 49 . 1 1 7 7 LEU HA H 1 4.168 0.002 . 1 . . . . . 6 LEU HA . 27092 1 50 . 1 1 7 7 LEU HB2 H 1 1.567 0.003 . 2 . . . . . 6 LEU HB2 . 27092 1 51 . 1 1 7 7 LEU HB3 H 1 1.519 0.003 . 2 . . . . . 6 LEU HB3 . 27092 1 52 . 1 1 7 7 LEU HD11 H 1 0.860 0.006 . 2 . . . . . 6 LEU HD11 . 27092 1 53 . 1 1 7 7 LEU HD12 H 1 0.860 0.006 . 2 . . . . . 6 LEU HD12 . 27092 1 54 . 1 1 7 7 LEU HD13 H 1 0.860 0.006 . 2 . . . . . 6 LEU HD13 . 27092 1 55 . 1 1 7 7 LEU HD21 H 1 0.790 0.002 . 2 . . . . . 6 LEU HD21 . 27092 1 56 . 1 1 7 7 LEU HD22 H 1 0.790 0.002 . 2 . . . . . 6 LEU HD22 . 27092 1 57 . 1 1 7 7 LEU HD23 H 1 0.790 0.002 . 2 . . . . . 6 LEU HD23 . 27092 1 58 . 1 1 7 7 LEU CA C 13 56.157 0.000 . 1 . . . . . 6 LEU CA . 27092 1 59 . 1 1 7 7 LEU CB C 13 42.187 0.015 . 1 . . . . . 6 LEU CB . 27092 1 60 . 1 1 7 7 LEU CD1 C 13 25.031 0.000 . 2 . . . . . 6 LEU CD1 . 27092 1 61 . 1 1 7 7 LEU CD2 C 13 24.215 0.000 . 2 . . . . . 6 LEU CD2 . 27092 1 62 . 1 1 8 8 PHE H H 1 8.103 0.001 . 1 . . . . . 7 PHE H . 27092 1 63 . 1 1 8 8 PHE HA H 1 4.546 0.001 . 1 . . . . . 7 PHE HA . 27092 1 64 . 1 1 8 8 PHE HB2 H 1 3.074 0.003 . 2 . . . . . 7 PHE HB2 . 27092 1 65 . 1 1 8 8 PHE HB3 H 1 3.143 0.003 . 2 . . . . . 7 PHE HB3 . 27092 1 66 . 1 1 8 8 PHE HD1 H 1 7.220 0.001 . 1 . . . . . 7 PHE HD1 . 27092 1 67 . 1 1 8 8 PHE HD2 H 1 7.220 0.001 . 1 . . . . . 7 PHE HD2 . 27092 1 68 . 1 1 8 8 PHE CA C 13 58.363 0.000 . 1 . . . . . 7 PHE CA . 27092 1 69 . 1 1 8 8 PHE CB C 13 39.606 0.005 . 1 . . . . . 7 PHE CB . 27092 1 70 . 1 1 9 9 VAL H H 1 7.933 0.001 . 1 . . . . . 8 VAL H . 27092 1 71 . 1 1 9 9 VAL HA H 1 3.978 0.001 . 1 . . . . . 8 VAL HA . 27092 1 72 . 1 1 9 9 VAL HB H 1 2.085 0.003 . 1 . . . . . 8 VAL HB . 27092 1 73 . 1 1 9 9 VAL HG11 H 1 0.910 0.008 . 2 . . . . . 8 VAL HG11 . 27092 1 74 . 1 1 9 9 VAL HG12 H 1 0.910 0.008 . 2 . . . . . 8 VAL HG12 . 27092 1 75 . 1 1 9 9 VAL HG13 H 1 0.910 0.008 . 2 . . . . . 8 VAL HG13 . 27092 1 76 . 1 1 9 9 VAL HG21 H 1 0.891 0.001 . 2 . . . . . 8 VAL HG21 . 27092 1 77 . 1 1 9 9 VAL HG22 H 1 0.891 0.001 . 2 . . . . . 8 VAL HG22 . 27092 1 78 . 1 1 9 9 VAL HG23 H 1 0.891 0.001 . 2 . . . . . 8 VAL HG23 . 27092 1 79 . 1 1 9 9 VAL CA C 13 63.050 0.000 . 1 . . . . . 8 VAL CA . 27092 1 80 . 1 1 9 9 VAL CB C 13 32.554 0.000 . 1 . . . . . 8 VAL CB . 27092 1 81 . 1 1 9 9 VAL CG1 C 13 21.024 0.000 . 1 . . . . . 8 VAL CG1 . 27092 1 82 . 1 1 10 10 GLY H H 1 8.063 0.001 . 1 . . . . . 9 GLY H . 27092 1 83 . 1 1 10 10 GLY HA2 H 1 3.813 0.011 . 1 . . . . . 9 GLY HA2 . 27092 1 84 . 1 1 10 10 GLY CA C 13 45.680 0.002 . 1 . . . . . 9 GLY CA . 27092 1 85 . 1 1 11 11 HIS H H 1 8.212 0.003 . 1 . . . . . 10 HIS H . 27092 1 86 . 1 1 11 11 HIS HA H 1 4.689 0.005 . 1 . . . . . 10 HIS HA . 27092 1 87 . 1 1 11 11 HIS HB2 H 1 3.085 0.000 . 2 . . . . . 10 HIS HB2 . 27092 1 88 . 1 1 11 11 HIS HB3 H 1 2.974 0.000 . 2 . . . . . 10 HIS HB3 . 27092 1 89 . 1 1 12 12 PHE H H 1 8.319 0.002 . 1 . . . . . 11 PHE H . 27092 1 90 . 1 1 12 12 PHE HA H 1 4.587 0.003 . 1 . . . . . 11 PHE HA . 27092 1 91 . 1 1 12 12 PHE HB2 H 1 2.986 0.002 . 2 . . . . . 11 PHE HB2 . 27092 1 92 . 1 1 12 12 PHE HB3 H 1 3.217 0.007 . 2 . . . . . 11 PHE HB3 . 27092 1 93 . 1 1 12 12 PHE HD1 H 1 7.223 0.001 . 1 . . . . . 11 PHE HD1 . 27092 1 94 . 1 1 12 12 PHE HD2 H 1 7.223 0.001 . 1 . . . . . 11 PHE HD2 . 27092 1 95 . 1 1 12 12 PHE CA C 13 58.192 0.000 . 1 . . . . . 11 PHE CA . 27092 1 96 . 1 1 12 12 PHE CB C 13 39.803 0.013 . 1 . . . . . 11 PHE CB . 27092 1 97 . 1 1 12 12 PHE CD1 C 13 131.839 0.000 . 1 . . . . . 11 PHE CD1 . 27092 1 98 . 1 1 12 12 PHE CD2 C 13 131.839 0.000 . 1 . . . . . 11 PHE CD2 . 27092 1 99 . 1 1 13 13 GLY H H 1 8.321 0.001 . 1 . . . . . 12 GLY H . 27092 1 100 . 1 1 13 13 GLY HA2 H 1 3.975 0.003 . 1 . . . . . 12 GLY HA2 . 27092 1 101 . 1 1 13 13 GLY CA C 13 45.862 0.000 . 1 . . . . . 12 GLY CA . 27092 1 102 . 1 1 14 14 PRO HA H 1 4.408 0.002 . 1 . . . . . 13 PRO HA . 27092 1 103 . 1 1 14 14 PRO HB2 H 1 1.912 0.003 . 2 . . . . . 13 PRO HB2 . 27092 1 104 . 1 1 14 14 PRO HB3 H 1 2.294 0.002 . 2 . . . . . 13 PRO HB3 . 27092 1 105 . 1 1 14 14 PRO HG2 H 1 2.043 0.003 . 1 . . . . . 13 PRO HG2 . 27092 1 106 . 1 1 14 14 PRO HD2 H 1 3.653 0.004 . 1 . . . . . 13 PRO HD2 . 27092 1 107 . 1 1 14 14 PRO CA C 13 64.500 0.000 . 1 . . . . . 13 PRO CA . 27092 1 108 . 1 1 14 14 PRO CB C 13 32.352 0.066 . 1 . . . . . 13 PRO CB . 27092 1 109 . 1 1 14 14 PRO CG C 13 27.639 0.000 . 1 . . . . . 13 PRO CG . 27092 1 110 . 1 1 14 14 PRO CD C 13 50.187 0.000 . 1 . . . . . 13 PRO CD . 27092 1 111 . 1 1 15 15 ILE H H 1 8.174 0.003 . 1 . . . . . 14 ILE H . 27092 1 112 . 1 1 15 15 ILE HA H 1 3.894 0.004 . 1 . . . . . 14 ILE HA . 27092 1 113 . 1 1 15 15 ILE HB H 1 2.008 0.003 . 1 . . . . . 14 ILE HB . 27092 1 114 . 1 1 15 15 ILE HG12 H 1 1.510 0.001 . 1 . . . . . 14 ILE HG12 . 27092 1 115 . 1 1 15 15 ILE CA C 13 57.870 0.000 . 1 . . . . . 14 ILE CA . 27092 1 116 . 1 1 15 15 ILE CB C 13 37.793 0.000 . 1 . . . . . 14 ILE CB . 27092 1 117 . 1 1 15 15 ILE CG1 C 13 24.948 0.000 . 1 . . . . . 14 ILE CG1 . 27092 1 118 . 1 1 16 16 GLY H H 1 8.221 0.003 . 1 . . . . . 15 GLY H . 27092 1 119 . 1 1 16 16 GLY HA2 H 1 3.900 0.002 . 2 . . . . . 15 GLY HA2 . 27092 1 120 . 1 1 16 16 GLY HA3 H 1 3.765 0.001 . 2 . . . . . 15 GLY HA3 . 27092 1 121 . 1 1 16 16 GLY CA C 13 47.158 0.028 . 1 . . . . . 15 GLY CA . 27092 1 122 . 1 1 17 17 VAL H H 1 7.806 0.003 . 1 . . . . . 16 VAL H . 27092 1 123 . 1 1 17 17 VAL HA H 1 3.820 0.001 . 1 . . . . . 16 VAL HA . 27092 1 124 . 1 1 17 17 VAL HB H 1 2.172 0.003 . 1 . . . . . 16 VAL HB . 27092 1 125 . 1 1 17 17 VAL HG11 H 1 0.994 0.002 . 2 . . . . . 16 VAL HG11 . 27092 1 126 . 1 1 17 17 VAL HG12 H 1 0.994 0.002 . 2 . . . . . 16 VAL HG12 . 27092 1 127 . 1 1 17 17 VAL HG13 H 1 0.994 0.002 . 2 . . . . . 16 VAL HG13 . 27092 1 128 . 1 1 17 17 VAL HG21 H 1 1.053 0.001 . 2 . . . . . 16 VAL HG21 . 27092 1 129 . 1 1 17 17 VAL HG22 H 1 1.053 0.001 . 2 . . . . . 16 VAL HG22 . 27092 1 130 . 1 1 17 17 VAL HG23 H 1 1.053 0.001 . 2 . . . . . 16 VAL HG23 . 27092 1 131 . 1 1 17 17 VAL CB C 13 31.886 0.000 . 1 . . . . . 16 VAL CB . 27092 1 132 . 1 1 17 17 VAL CG1 C 13 21.590 0.000 . 2 . . . . . 16 VAL CG1 . 27092 1 133 . 1 1 17 17 VAL CG2 C 13 22.316 0.000 . 2 . . . . . 16 VAL CG2 . 27092 1 134 . 1 1 18 18 CYS H H 1 8.046 0.002 . 1 . . . . . 17 CYS H . 27092 1 135 . 1 1 18 18 CYS HA H 1 4.152 0.002 . 1 . . . . . 17 CYS HA . 27092 1 136 . 1 1 18 18 CYS HB2 H 1 2.808 0.006 . 2 . . . . . 17 CYS HB2 . 27092 1 137 . 1 1 18 18 CYS HB3 H 1 3.093 0.002 . 2 . . . . . 17 CYS HB3 . 27092 1 138 . 1 1 18 18 CYS CA C 13 57.784 0.000 . 1 . . . . . 17 CYS CA . 27092 1 139 . 1 1 18 18 CYS CB C 13 27.178 0.002 . 1 . . . . . 17 CYS CB . 27092 1 140 . 1 1 19 19 ALA H H 1 8.269 0.002 . 1 . . . . . 18 ALA H . 27092 1 141 . 1 1 19 19 ALA HA H 1 3.976 0.002 . 1 . . . . . 18 ALA HA . 27092 1 142 . 1 1 19 19 ALA HB1 H 1 1.488 0.001 . 1 . . . . . 18 ALA HB1 . 27092 1 143 . 1 1 19 19 ALA HB2 H 1 1.488 0.001 . 1 . . . . . 18 ALA HB2 . 27092 1 144 . 1 1 19 19 ALA HB3 H 1 1.488 0.001 . 1 . . . . . 18 ALA HB3 . 27092 1 145 . 1 1 19 19 ALA CA C 13 55.785 0.000 . 1 . . . . . 18 ALA CA . 27092 1 146 . 1 1 19 19 ALA CB C 13 18.510 0.000 . 1 . . . . . 18 ALA CB . 27092 1 147 . 1 1 20 20 VAL H H 1 7.739 0.002 . 1 . . . . . 19 VAL H . 27092 1 148 . 1 1 20 20 VAL HA H 1 3.658 0.004 . 1 . . . . . 19 VAL HA . 27092 1 149 . 1 1 20 20 VAL HB H 1 2.138 0.004 . 1 . . . . . 19 VAL HB . 27092 1 150 . 1 1 20 20 VAL HG11 H 1 0.776 0.002 . 2 . . . . . 19 VAL HG11 . 27092 1 151 . 1 1 20 20 VAL HG12 H 1 0.776 0.002 . 2 . . . . . 19 VAL HG12 . 27092 1 152 . 1 1 20 20 VAL HG13 H 1 0.776 0.002 . 2 . . . . . 19 VAL HG13 . 27092 1 153 . 1 1 20 20 VAL HG21 H 1 1.004 0.002 . 2 . . . . . 19 VAL HG21 . 27092 1 154 . 1 1 20 20 VAL HG22 H 1 1.004 0.002 . 2 . . . . . 19 VAL HG22 . 27092 1 155 . 1 1 20 20 VAL HG23 H 1 1.004 0.002 . 2 . . . . . 19 VAL HG23 . 27092 1 156 . 1 1 20 20 VAL CB C 13 31.704 0.000 . 1 . . . . . 19 VAL CB . 27092 1 157 . 1 1 20 20 VAL CG1 C 13 21.269 0.000 . 2 . . . . . 19 VAL CG1 . 27092 1 158 . 1 1 20 20 VAL CG2 C 13 22.632 0.000 . 2 . . . . . 19 VAL CG2 . 27092 1 159 . 1 1 21 21 TYR H H 1 7.754 0.003 . 1 . . . . . 20 TYR H . 27092 1 160 . 1 1 21 21 TYR HA H 1 4.354 0.001 . 1 . . . . . 20 TYR HA . 27092 1 161 . 1 1 21 21 TYR HB2 H 1 3.043 0.004 . 2 . . . . . 20 TYR HB2 . 27092 1 162 . 1 1 21 21 TYR HB3 H 1 3.094 0.003 . 2 . . . . . 20 TYR HB3 . 27092 1 163 . 1 1 21 21 TYR HD1 H 1 7.069 0.002 . 1 . . . . . 20 TYR HD1 . 27092 1 164 . 1 1 21 21 TYR HD2 H 1 7.069 0.002 . 1 . . . . . 20 TYR HD2 . 27092 1 165 . 1 1 21 21 TYR HE1 H 1 6.720 0.003 . 1 . . . . . 20 TYR HE1 . 27092 1 166 . 1 1 21 21 TYR HE2 H 1 6.720 0.003 . 1 . . . . . 20 TYR HE2 . 27092 1 167 . 1 1 21 21 TYR CA C 13 61.623 0.000 . 1 . . . . . 20 TYR CA . 27092 1 168 . 1 1 21 21 TYR CB C 13 38.121 0.007 . 1 . . . . . 20 TYR CB . 27092 1 169 . 1 1 21 21 TYR CD1 C 13 132.153 0.000 . 1 . . . . . 20 TYR CD1 . 27092 1 170 . 1 1 21 21 TYR CD2 C 13 132.153 0.000 . 1 . . . . . 20 TYR CD2 . 27092 1 171 . 1 1 21 21 TYR CE1 C 13 118.242 0.000 . 1 . . . . . 20 TYR CE1 . 27092 1 172 . 1 1 21 21 TYR CE2 C 13 118.242 0.000 . 1 . . . . . 20 TYR CE2 . 27092 1 173 . 1 1 22 22 MET H H 1 8.458 0.002 . 1 . . . . . 21 MET H . 27092 1 174 . 1 1 22 22 MET HA H 1 4.224 0.003 . 1 . . . . . 21 MET HA . 27092 1 175 . 1 1 22 22 MET HB2 H 1 2.227 0.003 . 2 . . . . . 21 MET HB2 . 27092 1 176 . 1 1 22 22 MET HB3 H 1 2.040 0.002 . 2 . . . . . 21 MET HB3 . 27092 1 177 . 1 1 22 22 MET HG2 H 1 2.520 0.003 . 2 . . . . . 21 MET HG2 . 27092 1 178 . 1 1 22 22 MET HG3 H 1 2.672 0.003 . 2 . . . . . 21 MET HG3 . 27092 1 179 . 1 1 22 22 MET CA C 13 56.823 0.000 . 1 . . . . . 21 MET CA . 27092 1 180 . 1 1 22 22 MET CB C 13 32.453 0.026 . 1 . . . . . 21 MET CB . 27092 1 181 . 1 1 22 22 MET CG C 13 33.311 0.008 . 1 . . . . . 21 MET CG . 27092 1 182 . 1 1 23 23 ALA H H 1 8.178 0.005 . 1 . . . . . 22 ALA H . 27092 1 183 . 1 1 23 23 ALA HA H 1 4.041 0.001 . 1 . . . . . 22 ALA HA . 27092 1 184 . 1 1 23 23 ALA HB1 H 1 1.511 0.001 . 1 . . . . . 22 ALA HB1 . 27092 1 185 . 1 1 23 23 ALA HB2 H 1 1.511 0.001 . 1 . . . . . 22 ALA HB2 . 27092 1 186 . 1 1 23 23 ALA HB3 H 1 1.511 0.001 . 1 . . . . . 22 ALA HB3 . 27092 1 187 . 1 1 23 23 ALA CA C 13 55.461 0.000 . 1 . . . . . 22 ALA CA . 27092 1 188 . 1 1 23 23 ALA CB C 13 18.231 0.000 . 1 . . . . . 22 ALA CB . 27092 1 189 . 1 1 24 24 PHE H H 1 7.895 0.001 . 1 . . . . . 23 PHE H . 27092 1 190 . 1 1 24 24 PHE HA H 1 4.246 0.003 . 1 . . . . . 23 PHE HA . 27092 1 191 . 1 1 24 24 PHE HB2 H 1 3.307 0.002 . 1 . . . . . 23 PHE HB2 . 27092 1 192 . 1 1 24 24 PHE HD1 H 1 7.223 0.001 . 1 . . . . . 23 PHE HD1 . 27092 1 193 . 1 1 24 24 PHE HD2 H 1 7.223 0.001 . 1 . . . . . 23 PHE HD2 . 27092 1 194 . 1 1 24 24 PHE CA C 13 61.122 0.000 . 1 . . . . . 23 PHE CA . 27092 1 195 . 1 1 24 24 PHE CB C 13 39.044 0.000 . 1 . . . . . 23 PHE CB . 27092 1 196 . 1 1 24 24 PHE CD1 C 13 131.176 0.000 . 1 . . . . . 23 PHE CD1 . 27092 1 197 . 1 1 24 24 PHE CD2 C 13 131.176 0.000 . 1 . . . . . 23 PHE CD2 . 27092 1 198 . 1 1 25 25 LEU H H 1 7.847 0.002 . 1 . . . . . 24 LEU H . 27092 1 199 . 1 1 25 25 LEU HA H 1 4.245 0.001 . 1 . . . . . 24 LEU HA . 27092 1 200 . 1 1 25 25 LEU HB2 H 1 1.584 0.004 . 2 . . . . . 24 LEU HB2 . 27092 1 201 . 1 1 25 25 LEU HB3 H 1 1.672 0.003 . 2 . . . . . 24 LEU HB3 . 27092 1 202 . 1 1 25 25 LEU CB C 13 42.050 0.032 . 1 . . . . . 24 LEU CB . 27092 1 203 . 1 1 26 26 ALA H H 1 8.450 0.001 . 1 . . . . . 25 ALA H . 27092 1 204 . 1 1 26 26 ALA HA H 1 3.890 0.002 . 1 . . . . . 25 ALA HA . 27092 1 205 . 1 1 26 26 ALA HB1 H 1 1.463 0.002 . 1 . . . . . 25 ALA HB1 . 27092 1 206 . 1 1 26 26 ALA HB2 H 1 1.463 0.002 . 1 . . . . . 25 ALA HB2 . 27092 1 207 . 1 1 26 26 ALA HB3 H 1 1.463 0.002 . 1 . . . . . 25 ALA HB3 . 27092 1 208 . 1 1 26 26 ALA CA C 13 55.633 0.000 . 1 . . . . . 25 ALA CA . 27092 1 209 . 1 1 26 26 ALA CB C 13 18.359 0.000 . 1 . . . . . 25 ALA CB . 27092 1 210 . 1 1 27 27 LYS H H 1 8.188 0.003 . 1 . . . . . 26 LYS H . 27092 1 211 . 1 1 27 27 LYS HA H 1 3.899 0.003 . 1 . . . . . 26 LYS HA . 27092 1 212 . 1 1 27 27 LYS HB2 H 1 1.866 0.007 . 1 . . . . . 26 LYS HB2 . 27092 1 213 . 1 1 27 27 LYS HD2 H 1 1.667 0.001 . 1 . . . . . 26 LYS HD2 . 27092 1 214 . 1 1 27 27 LYS CB C 13 32.295 0.005 . 1 . . . . . 26 LYS CB . 27092 1 215 . 1 1 27 27 LYS CD C 13 28.805 0.000 . 1 . . . . . 26 LYS CD . 27092 1 216 . 1 1 28 28 LEU H H 1 7.691 0.002 . 1 . . . . . 27 LEU H . 27092 1 217 . 1 1 28 28 LEU HA H 1 3.972 0.002 . 1 . . . . . 27 LEU HA . 27092 1 218 . 1 1 28 28 LEU HB2 H 1 1.676 0.002 . 2 . . . . . 27 LEU HB2 . 27092 1 219 . 1 1 28 28 LEU HB3 H 1 1.565 0.003 . 2 . . . . . 27 LEU HB3 . 27092 1 220 . 1 1 28 28 LEU HD11 H 1 0.794 0.003 . 1 . . . . . 27 LEU HD11 . 27092 1 221 . 1 1 28 28 LEU HD12 H 1 0.794 0.003 . 1 . . . . . 27 LEU HD12 . 27092 1 222 . 1 1 28 28 LEU HD13 H 1 0.794 0.003 . 1 . . . . . 27 LEU HD13 . 27092 1 223 . 1 1 28 28 LEU CA C 13 57.822 0.000 . 1 . . . . . 27 LEU CA . 27092 1 224 . 1 1 28 28 LEU CB C 13 42.185 0.003 . 1 . . . . . 27 LEU CB . 27092 1 225 . 1 1 29 29 LEU H H 1 8.076 0.002 . 1 . . . . . 28 LEU H . 27092 1 226 . 1 1 29 29 LEU HA H 1 4.011 0.003 . 1 . . . . . 28 LEU HA . 27092 1 227 . 1 1 29 29 LEU HB2 H 1 1.555 0.004 . 1 . . . . . 28 LEU HB2 . 27092 1 228 . 1 1 29 29 LEU CA C 13 57.556 0.000 . 1 . . . . . 28 LEU CA . 27092 1 229 . 1 1 29 29 LEU CB C 13 42.218 0.000 . 1 . . . . . 28 LEU CB . 27092 1 230 . 1 1 30 30 LEU H H 1 8.068 0.004 . 1 . . . . . 29 LEU H . 27092 1 231 . 1 1 30 30 LEU HA H 1 4.091 0.002 . 1 . . . . . 29 LEU HA . 27092 1 232 . 1 1 30 30 LEU HB2 H 1 1.798 0.007 . 2 . . . . . 29 LEU HB2 . 27092 1 233 . 1 1 30 30 LEU HB3 H 1 1.584 0.003 . 2 . . . . . 29 LEU HB3 . 27092 1 234 . 1 1 30 30 LEU CA C 13 57.026 0.000 . 1 . . . . . 29 LEU CA . 27092 1 235 . 1 1 30 30 LEU CB C 13 42.084 0.004 . 1 . . . . . 29 LEU CB . 27092 1 236 . 1 1 31 31 LYS H H 1 7.731 0.002 . 1 . . . . . 30 LYS H . 27092 1 237 . 1 1 31 31 LYS HA H 1 4.125 0.002 . 1 . . . . . 30 LYS HA . 27092 1 238 . 1 1 31 31 LYS HB2 H 1 1.913 0.002 . 2 . . . . . 30 LYS HB2 . 27092 1 239 . 1 1 31 31 LYS HB3 H 1 1.672 0.002 . 2 . . . . . 30 LYS HB3 . 27092 1 240 . 1 1 31 31 LYS HG2 H 1 1.522 0.005 . 2 . . . . . 30 LYS HG2 . 27092 1 241 . 1 1 31 31 LYS HG3 H 1 1.464 0.003 . 2 . . . . . 30 LYS HG3 . 27092 1 242 . 1 1 31 31 LYS CA C 13 57.889 0.000 . 1 . . . . . 30 LYS CA . 27092 1 243 . 1 1 31 31 LYS CB C 13 32.951 0.033 . 1 . . . . . 30 LYS CB . 27092 1 244 . 1 1 31 31 LYS CG C 13 24.974 0.000 . 1 . . . . . 30 LYS CG . 27092 1 245 . 1 1 32 32 LYS H H 1 7.932 0.001 . 1 . . . . . 31 LYS H . 27092 1 246 . 1 1 32 32 LYS HA H 1 4.206 0.003 . 1 . . . . . 31 LYS HA . 27092 1 247 . 1 1 32 32 LYS HB2 H 1 1.888 0.004 . 1 . . . . . 31 LYS HB2 . 27092 1 248 . 1 1 32 32 LYS HG2 H 1 1.496 0.000 . 1 . . . . . 31 LYS HG2 . 27092 1 249 . 1 1 32 32 LYS HD2 H 1 1.677 0.002 . 1 . . . . . 31 LYS HD2 . 27092 1 250 . 1 1 32 32 LYS CA C 13 57.044 0.000 . 1 . . . . . 31 LYS CA . 27092 1 251 . 1 1 32 32 LYS CB C 13 32.942 0.000 . 1 . . . . . 31 LYS CB . 27092 1 252 . 1 1 32 32 LYS CG C 13 24.879 0.000 . 1 . . . . . 31 LYS CG . 27092 1 253 . 1 1 32 32 LYS CD C 13 29.104 0.000 . 1 . . . . . 31 LYS CD . 27092 1 254 . 1 1 33 33 LYS H H 1 8.035 0.001 . 1 . . . . . 32 LYS H . 27092 1 255 . 1 1 33 33 LYS HA H 1 4.193 0.004 . 1 . . . . . 32 LYS HA . 27092 1 256 . 1 1 33 33 LYS HB2 H 1 1.801 0.007 . 2 . . . . . 32 LYS HB2 . 27092 1 257 . 1 1 33 33 LYS HB3 H 1 1.883 0.003 . 2 . . . . . 32 LYS HB3 . 27092 1 258 . 1 1 33 33 LYS HG2 H 1 1.479 0.004 . 1 . . . . . 32 LYS HG2 . 27092 1 259 . 1 1 33 33 LYS HD2 H 1 1.677 0.002 . 1 . . . . . 32 LYS HD2 . 27092 1 260 . 1 1 33 33 LYS CA C 13 57.124 0.000 . 1 . . . . . 32 LYS CA . 27092 1 261 . 1 1 33 33 LYS CB C 13 33.040 0.005 . 1 . . . . . 32 LYS CB . 27092 1 262 . 1 1 33 33 LYS CG C 13 24.858 0.000 . 1 . . . . . 32 LYS CG . 27092 1 263 . 1 1 33 33 LYS CD C 13 29.154 0.000 . 1 . . . . . 32 LYS CD . 27092 1 stop_ save_