data_25456 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25456 _Entry.Title ; Cullin3 - BTB interface: a novel target for stapled peptides ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-27 _Entry.Accession_date 2015-01-27 _Entry.Last_release_date 2015-04-20 _Entry.Original_release_date 2015-04-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Luigi Russo . . . 25456 2 Maddalena Palmieri . . . 25456 3 Gaetano Malgieri . . . 25456 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25456 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Peptide . 25456 Protein . 25456 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25456 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 134 25456 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 . . 2015-04-20 . original BMRB . 25456 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 25457 'Cullin3 - BTB interface (two MK8 residues at 9 and 13)' 25456 PDB 2MYL 'BMRB Entry Tracking System' 25456 PDB 2MYM 'Cullin3 - BTB interface (two MK8 residues at 9 and 13)' 25456 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25456 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25848797 _Citation.Full_citation . _Citation.Title ; Cullin3 - BTB Interface: A Novel Target for Stapled Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 e0121149 _Citation.Page_last e0121149 _Citation.Year 2015 _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.Entry_ID _Citation_author.Citation_ID 1 Ivan 'de Paola' . . . 25456 1 2 Luciano Pirone . . . 25456 1 3 Maddalena Palmieri . . . 25456 1 4 Nicole Balasco . . . 25456 1 5 Luciana Esposito . . . 25456 1 6 Luigi Russo . . . 25456 1 7 Daniela Mazz . . . 25456 1 8 Lucia 'Di Marcotullio' . . . 25456 1 9 Sonia 'Di Gaetano' . . . 25456 1 10 Gaetano Malgieri . . . 25456 1 11 Luigi Vitagliano . . . 25456 1 12 Emilia Pedone . . . 25456 1 13 Laura Zaccaro . . . 25456 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25456 _Assembly.ID 1 _Assembly.Name 'Cullin3 - BTB interface' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25456 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25456 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NSGLSFEXLYRXAYTMVLHK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 MK8 _Entity.Nonpolymer_comp_label $chem_comp_MK8 _Entity.Number_of_monomers 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2386.851 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MYL . "Cullin3 - Btb Interface: A Novel Target For Stapled Peptides" . . . . . 100.00 20 100.00 100.00 1.46e-02 . . . . 25456 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 ASN . 25456 1 2 2 SER . 25456 1 3 3 GLY . 25456 1 4 4 LEU . 25456 1 5 5 SER . 25456 1 6 6 PHE . 25456 1 7 7 GLU . 25456 1 8 8 MK8 . 25456 1 9 9 LEU . 25456 1 10 10 TYR . 25456 1 11 11 ARG . 25456 1 12 12 MK8 . 25456 1 13 13 ALA . 25456 1 14 14 TYR . 25456 1 15 15 THR . 25456 1 16 16 MET . 25456 1 17 17 VAL . 25456 1 18 18 LEU . 25456 1 19 19 HIS . 25456 1 20 20 LYS . 25456 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 . ASN 1 1 25456 1 . SER 2 2 25456 1 . GLY 3 3 25456 1 . LEU 4 4 25456 1 . SER 5 5 25456 1 . PHE 6 6 25456 1 . GLU 7 7 25456 1 . MK8 8 8 25456 1 . LEU 9 9 25456 1 . TYR 10 10 25456 1 . ARG 11 11 25456 1 . MK8 12 12 25456 1 . ALA 13 13 25456 1 . TYR 14 14 25456 1 . THR 15 15 25456 1 . MET 16 16 25456 1 . VAL 17 17 25456 1 . LEU 18 18 25456 1 . HIS 19 19 25456 1 . LYS 20 20 25456 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 25456 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . 'peptide was obtained on solid phase by Fmoc strategy' 25456 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 25456 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . 'peptide was obtained on solid phase by Fmoc strategy' 25456 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MK8 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MK8 _Chem_comp.Entry_ID 25456 _Chem_comp.ID MK8 _Chem_comp.Provenance PDB _Chem_comp.Name 2-methyl-L-norleucine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MK8 _Chem_comp.PDB_code MK8 _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 MK8 _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.199 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3MK8 _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 CCCCC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 25456 MK8 CCCC[C@@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25456 MK8 CCCC[C@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.370 25456 MK8 CCCC[C](C)(N)C(O)=O SMILES CACTVS 3.370 25456 MK8 InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1 InChI InChI 1.03 25456 MK8 LKZQHZQXROBVOO-ZETCQYMHSA-N InChIKey InChI 1.03 25456 MK8 O=C(O)C(N)(CCCC)C SMILES ACDLabs 12.01 25456 MK8 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-azanyl-2-methyl-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25456 MK8 2-methyl-L-norleucine 'SYSTEMATIC NAME' ACDLabs 12.01 25456 MK8 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 . . . . 8.622 . -1.151 . -8.108 . 1.985 -0.419 -0.058 1 . 25456 MK8 N N N N . N . . N 0 . . . 1 no no . . . . 8.403 . -1.737 . -5.778 . 0.633 1.427 -0.877 2 . 25456 MK8 O O O O . O . . N 0 . . . 1 no no . . . . 7.967 . -1.505 . -9.087 . 2.007 -1.609 0.151 3 . 25456 MK8 CA CA CA CA . C . . S 0 . . . 1 no no . . . . 7.941 . -0.782 . -6.794 . 0.704 0.354 0.124 4 . 25456 MK8 CB CB CB CB . C . . N 0 . . . 1 no no . . . . 8.353 . 0.634 . -6.352 . -0.489 -0.587 -0.051 5 . 25456 MK8 CD CD CD CD . C . . N 0 . . . 1 no no . . . . 8.390 . 1.576 . -8.735 . -2.981 -0.721 -0.165 6 . 25456 MK8 CE CE CE CE . C . . N 0 . . . 1 no no . . . . 7.778 . 2.634 . -9.639 . -4.280 0.086 -0.105 7 . 25456 MK8 CG CG CG CG . C . . N 0 . . . 1 no no . . . . 7.841 . 1.713 . -7.315 . -1.788 0.220 0.010 8 . 25456 MK8 CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 6.423 . -0.861 . -6.956 . 0.672 0.964 1.527 9 . 25456 MK8 O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 10.047 . -1.084 . -8.204 . 3.102 0.214 -0.447 10 . 25456 MK8 HN HN HN HN . H . . N 0 . . . 1 no no . . . . 7.974 . -1.524 . -4.900 . 1.375 2.097 -0.742 11 . 25456 MK8 HNA HNA HNA HNA . H . . N 0 . . . 1 no yes . . . . 8.152 . -2.665 . -6.054 . 0.653 1.049 -1.813 12 . 25456 MK8 HB HB HB HB . H . . N 0 . . . 1 no no . . . . 7.932 . 0.826 . -5.354 . -0.418 -1.088 -1.016 13 . 25456 MK8 HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 9.451 . 0.685 . -6.320 . -0.486 -1.330 0.746 14 . 25456 MK8 HD HD HD HD . H . . N 0 . . . 1 no no . . . . 9.482 . 1.704 . -8.715 . -2.978 -1.465 0.632 15 . 25456 MK8 HDA HDA HDA HDA . H . . N 0 . . . 1 no no . . . . 8.141 . 0.578 . -9.125 . -2.910 -1.223 -1.130 16 . 25456 MK8 HE HE HE HE . H . . N 0 . . . 1 no no . . . . 8.181 . 2.525 . -10.657 . -5.130 -0.585 -0.229 17 . 25456 MK8 HEA HEA HEA HEA . H . . N 0 . . . 1 no no . . . . 6.685 . 2.509 . -9.662 . -4.352 0.587 0.861 18 . 25456 MK8 HEB HEB HEB HEB . H . . N 0 . . . 1 no no . . . . 8.025 . 3.634 . -9.252 . -4.284 0.829 -0.901 19 . 25456 MK8 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 8.147 . 2.694 . -6.923 . -1.859 0.721 0.975 20 . 25456 MK8 HGA HGA HGA HGA . H . . N 0 . . . 1 no no . . . . 6.745 . 1.636 . -7.363 . -1.791 0.963 -0.787 21 . 25456 MK8 HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 5.938 . -0.594 . -6.006 . 1.522 1.634 1.652 22 . 25456 MK8 HB1A HB1A HB1A HB1A . H . . N 0 . . . 0 no no . . . . 6.101 . -0.161 . -7.741 . -0.254 1.523 1.659 23 . 25456 MK8 HB1B HB1B HB1B HB1B . H . . N 0 . . . 0 no no . . . . 6.137 . -1.885 . -7.238 . 0.724 0.168 2.270 24 . 25456 MK8 H15 H15 H15 H15 . H . . N 0 . . . 1 no yes . . . . 10.318 . -1.341 . -9.077 . 3.899 -0.324 -0.550 25 . 25456 MK8 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 C CA no N 1 . 25456 MK8 2 . SING C O2 no N 2 . 25456 MK8 3 . SING N HN no N 3 . 25456 MK8 4 . SING N HNA no N 4 . 25456 MK8 5 . DOUB O C no N 5 . 25456 MK8 6 . SING CA N no N 6 . 25456 MK8 7 . SING CA CB no N 7 . 25456 MK8 8 . SING CB HB no N 8 . 25456 MK8 9 . SING CB HBA no N 9 . 25456 MK8 10 . SING CD CG no N 10 . 25456 MK8 11 . SING CD HD no N 11 . 25456 MK8 12 . SING CD HDA no N 12 . 25456 MK8 13 . SING CE CD no N 13 . 25456 MK8 14 . SING CE HE no N 14 . 25456 MK8 15 . SING CE HEA no N 15 . 25456 MK8 16 . SING CE HEB no N 16 . 25456 MK8 17 . SING CG CB no N 17 . 25456 MK8 18 . SING CG HG no N 18 . 25456 MK8 19 . SING CG HGA no N 19 . 25456 MK8 20 . SING CB1 CA no N 20 . 25456 MK8 21 . SING CB1 HB1 no N 21 . 25456 MK8 22 . SING CB1 HB1A no N 22 . 25456 MK8 23 . SING CB1 HB1B no N 23 . 25456 MK8 24 . SING O2 H15 no N 24 . 25456 MK8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25456 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details Cul349-68EN _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 Cul349-68EN 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 25456 1 2 trifluoroethanol 'natural abundance' . . . . . . . . . % . . . . 25456 1 3 water 'natural abundance' . . . . . . . . . % . . . . 25456 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 25456 _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 3 . pH 25456 1 pressure 1 . atm 25456 1 temperature 298 . K 25456 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25456 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25456 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25456 1 refinement 25456 1 'structure solution' 25456 1 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 25456 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 25456 _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 Varian INOVA . 500 . . . 25456 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 25456 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25456 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25456 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 25456 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external indirect 1.000000000 . . . . . temperature . . . 25456 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 25456 _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 0.1 _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' . . . 25456 1 2 '2D 1H-1H NOESY' . . . 25456 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 $CYANA . . 25456 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.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 ASN HA H 1 4.200 0.01 . 1 . . . A 1 ASN HA . 25456 1 2 . 1 1 1 1 ASN HB2 H 1 2.900 0.01 . . . . . A 1 ASN HB2 . 25456 1 3 . 1 1 1 1 ASN HB3 H 1 2.780 0.01 . . . . . A 1 ASN HB3 . 25456 1 4 . 1 1 1 1 ASN HD21 H 1 6.980 0.01 . . . . . A 1 ASN HD21 . 25456 1 5 . 1 1 1 1 ASN HD22 H 1 7.400 0.01 . . . . . A 1 ASN HD22 . 25456 1 6 . 1 1 1 1 ASN H H 1 7.730 0.01 . 1 . . . A 1 ASN H1 . 25456 1 7 . 1 1 2 2 SER H H 1 7.920 0.01 . 1 . . . A 2 SER H . 25456 1 8 . 1 1 2 2 SER HA H 1 4.190 0.01 . 1 . . . A 2 SER HA . 25456 1 9 . 1 1 2 2 SER HB2 H 1 3.740 0.01 . . . . . A 2 SER HB2 . 25456 1 10 . 1 1 2 2 SER HB3 H 1 3.660 0.01 . . . . . A 2 SER HB3 . 25456 1 11 . 1 1 3 3 GLY H H 1 8.190 0.01 . 1 . . . A 3 GLY H . 25456 1 12 . 1 1 3 3 GLY HA2 H 1 3.910 0.01 . . . . . A 3 GLY HA2 . 25456 1 13 . 1 1 3 3 GLY HA3 H 1 3.790 0.01 . . . . . A 3 GLY HA3 . 25456 1 14 . 1 1 4 4 LEU H H 1 7.880 0.01 . 1 . . . A 4 LEU H . 25456 1 15 . 1 1 4 4 LEU HA H 1 4.210 0.01 . 1 . . . A 4 LEU HA . 25456 1 16 . 1 1 4 4 LEU HB2 H 1 1.695 0.01 . . . . . A 4 LEU HB2 . 25456 1 17 . 1 1 4 4 LEU HB3 H 1 1.440 0.01 . . . . . A 4 LEU HB3 . 25456 1 18 . 1 1 4 4 LEU HG H 1 1.300 0.01 . 1 . . . A 4 LEU HG . 25456 1 19 . 1 1 4 4 LEU HD11 H 1 0.750 0.01 . . . . . A 4 LEU HD11 . 25456 1 20 . 1 1 4 4 LEU HD12 H 1 0.750 0.01 . . . . . A 4 LEU HD12 . 25456 1 21 . 1 1 4 4 LEU HD13 H 1 0.750 0.01 . . . . . A 4 LEU HD13 . 25456 1 22 . 1 1 5 5 SER H H 1 8.300 0.01 . 1 . . . A 5 SER H . 25456 1 23 . 1 1 5 5 SER HA H 1 4.350 0.01 . 1 . . . A 5 SER HA . 25456 1 24 . 1 1 5 5 SER HB2 H 1 3.760 0.01 . . . . . A 5 SER HB2 . 25456 1 25 . 1 1 5 5 SER HB3 H 1 3.760 0.01 . . . . . A 5 SER HB3 . 25456 1 26 . 1 1 6 6 PHE H H 1 8.360 0.01 . 1 . . . A 6 PHE H . 25456 1 27 . 1 1 6 6 PHE HA H 1 3.850 0.01 . 1 . . . A 6 PHE HA . 25456 1 28 . 1 1 6 6 PHE HB2 H 1 3.060 0.01 . . . . . A 6 PHE HB2 . 25456 1 29 . 1 1 6 6 PHE HB3 H 1 1.990 0.01 . . . . . A 6 PHE HB3 . 25456 1 30 . 1 1 6 6 PHE HD1 H 1 7.450 0.01 . . . . . A 6 PHE HD1 . 25456 1 31 . 1 1 6 6 PHE HD2 H 1 7.870 0.01 . . . . . A 6 PHE HD2 . 25456 1 32 . 1 1 7 7 GLU H H 1 8.240 0.01 . 1 . . . A 7 GLU H . 25456 1 33 . 1 1 7 7 GLU HA H 1 4.570 0.01 . 1 . . . A 7 GLU HA . 25456 1 34 . 1 1 7 7 GLU HB2 H 1 2.250 0.01 . . . . . A 7 GLU HB2 . 25456 1 35 . 1 1 7 7 GLU HB3 H 1 2.250 0.01 . . . . . A 7 GLU HB3 . 25456 1 36 . 1 1 7 7 GLU HG2 H 1 2.610 0.01 . . . . . A 7 GLU HG2 . 25456 1 37 . 1 1 7 7 GLU HG3 H 1 2.610 0.01 . . . . . A 7 GLU HG3 . 25456 1 38 . 1 1 8 8 MK8 HB1 H 1 1.590 0.01 . . . . . A 8 MK8 HB1 . 25456 1 39 . 1 1 8 8 MK8 HB1A H 1 1.150 0.01 . . . . . A 8 MK8 HB1A . 25456 1 40 . 1 1 8 8 MK8 HB1B H 1 2.320 0.01 . . . . . A 8 MK8 HB1B . 25456 1 41 . 1 1 8 8 MK8 HB2 H 1 1.652 0.01 . . . . . A 8 MK8 HB2 . 25456 1 42 . 1 1 8 8 MK8 HB3 H 1 1.840 0.01 . 1 . . . A 8 MK8 HB3 . 25456 1 43 . 1 1 8 8 MK8 HD3 H 1 1.874 0.01 . . . . . A 8 MK8 HD3 . 25456 1 44 . 1 1 8 8 MK8 HE H 1 5.696 0.01 . . . . . A 8 MK8 HE . 25456 1 45 . 1 1 8 8 MK8 HG3 H 1 1.080 0.01 . . . . . A 8 MK8 HG3 . 25456 1 46 . 1 1 8 8 MK8 HNA H 1 7.550 0.01 . 1 . . . A 8 MK8 HNA . 25456 1 47 . 1 1 9 9 LEU H H 1 7.910 0.01 . 1 . . . A 9 LEU H . 25456 1 48 . 1 1 9 9 LEU HA H 1 4.070 0.01 . 1 . . . A 9 LEU HA . 25456 1 49 . 1 1 9 9 LEU HB2 H 1 1.760 0.01 . . . . . A 9 LEU HB2 . 25456 1 50 . 1 1 9 9 LEU HB3 H 1 1.470 0.01 . . . . . A 9 LEU HB3 . 25456 1 51 . 1 1 9 9 LEU HG H 1 1.350 0.01 . 1 . . . A 9 LEU HG . 25456 1 52 . 1 1 9 9 LEU HD11 H 1 0.698 0.01 . . . . . A 9 LEU HD11 . 25456 1 53 . 1 1 9 9 LEU HD12 H 1 0.698 0.01 . . . . . A 9 LEU HD12 . 25456 1 54 . 1 1 9 9 LEU HD13 H 1 0.698 0.01 . . . . . A 9 LEU HD13 . 25456 1 55 . 1 1 10 10 TYR H H 1 7.090 0.01 . 1 . . . A 10 TYR H . 25456 1 56 . 1 1 10 10 TYR HA H 1 4.080 0.01 . 1 . . . A 10 TYR HA . 25456 1 57 . 1 1 10 10 TYR HB2 H 1 2.940 0.01 . . . . . A 10 TYR HB2 . 25456 1 58 . 1 1 10 10 TYR HB3 H 1 2.680 0.01 . . . . . A 10 TYR HB3 . 25456 1 59 . 1 1 10 10 TYR HD1 H 1 6.600 0.01 . . . . . A 10 TYR HD1 . 25456 1 60 . 1 1 10 10 TYR HD2 H 1 6.920 0.01 . . . . . A 10 TYR HD2 . 25456 1 61 . 1 1 11 11 ARG H H 1 8.090 0.01 . 1 . . . A 11 ARG H . 25456 1 62 . 1 1 11 11 ARG HA H 1 4.120 0.01 . 1 . . . A 11 ARG HA . 25456 1 63 . 1 1 11 11 ARG HB2 H 1 1.690 0.01 . . . . . A 11 ARG HB2 . 25456 1 64 . 1 1 11 11 ARG HB3 H 1 1.580 0.01 . . . . . A 11 ARG HB3 . 25456 1 65 . 1 1 11 11 ARG HG2 H 1 1.280 0.01 . . . . . A 11 ARG HG2 . 25456 1 66 . 1 1 11 11 ARG HG3 H 1 1.200 0.01 . . . . . A 11 ARG HG3 . 25456 1 67 . 1 1 11 11 ARG HD2 H 1 2.840 0.01 . . . . . A 11 ARG HD2 . 25456 1 68 . 1 1 11 11 ARG HD3 H 1 2.840 0.01 . . . . . A 11 ARG HD3 . 25456 1 69 . 1 1 11 11 ARG HE H 1 7.420 0.01 . 1 . . . A 11 ARG HE . 25456 1 70 . 1 1 12 12 MK8 HB1 H 1 1.350 0.01 . . . . . A 12 MK8 HB1 . 25456 1 71 . 1 1 12 12 MK8 HB1A H 1 1.129 0.01 . . . . . A 12 MK8 HB1A . 25456 1 72 . 1 1 12 12 MK8 HB1B H 1 2.230 0.01 . . . . . A 12 MK8 HB1B . 25456 1 73 . 1 1 12 12 MK8 HB2 H 1 1.390 0.01 . . . . . A 12 MK8 HB2 . 25456 1 74 . 1 1 12 12 MK8 HB3 H 1 1.660 0.01 . 1 . . . A 12 MK8 HB3 . 25456 1 75 . 1 1 12 12 MK8 HD3 H 1 1.920 0.01 . . . . . A 12 MK8 HD3 . 25456 1 76 . 1 1 12 12 MK8 HE H 1 5.448 0.01 . . . . . A 12 MK8 HE . 25456 1 77 . 1 1 12 12 MK8 HG3 H 1 1.090 0.01 . . . . . A 12 MK8 HG3 . 25456 1 78 . 1 1 12 12 MK8 HNA H 1 7.760 0.01 . 1 . . . A 12 MK8 HNA . 25456 1 79 . 1 1 13 13 ALA H H 1 7.730 0.01 . 1 . . . A 13 ALA H . 25456 1 80 . 1 1 13 13 ALA HA H 1 3.850 0.01 . 1 . . . A 13 ALA HA . 25456 1 81 . 1 1 13 13 ALA HB1 H 1 1.090 0.01 . 1 . . . A 13 ALA HB1 . 25456 1 82 . 1 1 13 13 ALA HB2 H 1 1.090 0.01 . 1 . . . A 13 ALA HB2 . 25456 1 83 . 1 1 13 13 ALA HB3 H 1 1.090 0.01 . 1 . . . A 13 ALA HB3 . 25456 1 84 . 1 1 14 14 TYR H H 1 8.120 0.01 . 1 . . . A 14 TYR H . 25456 1 85 . 1 1 14 14 TYR HA H 1 4.270 0.01 . 1 . . . A 14 TYR HA . 25456 1 86 . 1 1 14 14 TYR HB2 H 1 2.940 0.01 . . . . . A 14 TYR HB2 . 25456 1 87 . 1 1 14 14 TYR HB3 H 1 2.790 0.01 . . . . . A 14 TYR HB3 . 25456 1 88 . 1 1 14 14 TYR HD1 H 1 6.630 0.01 . . . . . A 14 TYR HD1 . 25456 1 89 . 1 1 14 14 TYR HD2 H 1 6.920 0.01 . . . . . A 14 TYR HD2 . 25456 1 90 . 1 1 15 15 THR H H 1 7.820 0.01 . 1 . . . A 15 THR H . 25456 1 91 . 1 1 15 15 THR HA H 1 4.210 0.01 . 1 . . . A 15 THR HA . 25456 1 92 . 1 1 15 15 THR HB H 1 3.890 0.01 . 1 . . . A 15 THR HB . 25456 1 93 . 1 1 15 15 THR HG21 H 1 1.180 0.01 . 1 . . . A 15 THR HG21 . 25456 1 94 . 1 1 15 15 THR HG22 H 1 1.180 0.01 . 1 . . . A 15 THR HG22 . 25456 1 95 . 1 1 15 15 THR HG23 H 1 1.180 0.01 . 1 . . . A 15 THR HG23 . 25456 1 96 . 1 1 16 16 MET H H 1 7.980 0.01 . 1 . . . A 16 MET H . 25456 1 97 . 1 1 16 16 MET HA H 1 3.860 0.01 . 1 . . . A 16 MET HA . 25456 1 98 . 1 1 16 16 MET HB2 H 1 2.020 0.01 . . . . . A 16 MET HB2 . 25456 1 99 . 1 1 16 16 MET HB3 H 1 1.840 0.01 . . . . . A 16 MET HB3 . 25456 1 100 . 1 1 16 16 MET HG2 H 1 2.290 0.01 . . . . . A 16 MET HG2 . 25456 1 101 . 1 1 16 16 MET HG3 H 1 2.290 0.01 . . . . . A 16 MET HG3 . 25456 1 102 . 1 1 17 17 VAL H H 1 7.750 0.01 . 1 . . . A 17 VAL H . 25456 1 103 . 1 1 17 17 VAL HA H 1 3.860 0.01 . 1 . . . A 17 VAL HA . 25456 1 104 . 1 1 17 17 VAL HB H 1 1.930 0.01 . 1 . . . A 17 VAL HB . 25456 1 105 . 1 1 17 17 VAL HG11 H 1 0.770 0.01 . . . . . A 17 VAL HG11 . 25456 1 106 . 1 1 17 17 VAL HG12 H 1 0.770 0.01 . . . . . A 17 VAL HG12 . 25456 1 107 . 1 1 17 17 VAL HG13 H 1 0.770 0.01 . . . . . A 17 VAL HG13 . 25456 1 108 . 1 1 17 17 VAL HG21 H 1 0.700 0.01 . . . . . A 17 VAL HG21 . 25456 1 109 . 1 1 17 17 VAL HG22 H 1 0.700 0.01 . . . . . A 17 VAL HG22 . 25456 1 110 . 1 1 17 17 VAL HG23 H 1 0.700 0.01 . . . . . A 17 VAL HG23 . 25456 1 111 . 1 1 18 18 LEU H H 1 7.740 0.01 . 1 . . . A 18 LEU H . 25456 1 112 . 1 1 18 18 LEU HA H 1 4.020 0.01 . 1 . . . A 18 LEU HA . 25456 1 113 . 1 1 18 18 LEU HB2 H 1 1.680 0.01 . . . . . A 18 LEU HB2 . 25456 1 114 . 1 1 18 18 LEU HB3 H 1 1.390 0.01 . . . . . A 18 LEU HB3 . 25456 1 115 . 1 1 18 18 LEU HG H 1 1.110 0.01 . 1 . . . A 18 LEU HG . 25456 1 116 . 1 1 18 18 LEU HD11 H 1 0.680 0.01 . . . . . A 18 LEU HD11 . 25456 1 117 . 1 1 18 18 LEU HD12 H 1 0.680 0.01 . . . . . A 18 LEU HD12 . 25456 1 118 . 1 1 18 18 LEU HD13 H 1 0.680 0.01 . . . . . A 18 LEU HD13 . 25456 1 119 . 1 1 19 19 HIS H H 1 8.110 0.01 . 1 . . . A 19 HIS H . 25456 1 120 . 1 1 19 19 HIS HA H 1 4.520 0.01 . 1 . . . A 19 HIS HA . 25456 1 121 . 1 1 19 19 HIS HB2 H 1 3.130 0.01 . . . . . A 19 HIS HB2 . 25456 1 122 . 1 1 19 19 HIS HB3 H 1 3.040 0.01 . . . . . A 19 HIS HB3 . 25456 1 123 . 1 1 19 19 HIS HD2 H 1 7.140 0.01 . 1 . . . A 19 HIS HD2 . 25456 1 124 . 1 1 19 19 HIS HE1 H 1 8.450 0.01 . 1 . . . A 19 HIS HE1 . 25456 1 125 . 1 1 20 20 LYS H H 1 7.076 0.01 . 1 . . . A 20 LYS H . 25456 1 126 . 1 1 20 20 LYS HA H 1 3.863 0.01 . 1 . . . A 20 LYS HA . 25456 1 127 . 1 1 20 20 LYS HB2 H 1 1.800 0.01 . . . . . A 20 LYS HB2 . 25456 1 128 . 1 1 20 20 LYS HB3 H 1 1.750 0.01 . . . . . A 20 LYS HB3 . 25456 1 129 . 1 1 20 20 LYS HG2 H 1 1.470 0.01 . . . . . A 20 LYS HG2 . 25456 1 130 . 1 1 20 20 LYS HG3 H 1 1.470 0.01 . . . . . A 20 LYS HG3 . 25456 1 131 . 1 1 20 20 LYS HD2 H 1 1.580 0.01 . . . . . A 20 LYS HD2 . 25456 1 132 . 1 1 20 20 LYS HD3 H 1 1.580 0.01 . . . . . A 20 LYS HD3 . 25456 1 133 . 1 1 20 20 LYS HE2 H 1 3.040 0.01 . . . . . A 20 LYS HE2 . 25456 1 134 . 1 1 20 20 LYS HE3 H 1 3.040 0.01 . . . . . A 20 LYS HE3 . 25456 1 stop_ save_