data_34778 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34778 _Entry.Title ; Stapling a host defense peptide for boosted dual targeting of CD14 and bacterial LPS ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-07 _Entry.Accession_date 2022-12-07 _Entry.Last_release_date 2023-01-05 _Entry.Original_release_date 2023-01-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 C. Diehl C. . . . 34778 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CD14 . 34778 'DE NOVO PROTEIN' . 34778 'Host defence peptide' . 34778 'bacterial LPS' . 34778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 34778 '15N chemical shifts' 18 34778 '1H chemical shifts' 154 34778 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 . . 2023-09-23 . original BMRB . 34778 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BWW 'BMRB Entry Tracking System' 34778 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34778 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Stapling a host defense peptide for boosted dual targeting of CD14 and bacterial LPS ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 C. Diehl C. . . . 34778 1 2 A. Schmidtchen A. . . . 34778 1 3 G. Petruk G. . . . 34778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34778 _Assembly.ID 1 _Assembly.Name 'Thrombin light chain' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 34778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; HVFRLKKWIXKVIXQFGE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2287.849 _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 . HIS . 34778 1 2 . VAL . 34778 1 3 . PHE . 34778 1 4 . ARG . 34778 1 5 . LEU . 34778 1 6 . LYS . 34778 1 7 . LYS . 34778 1 8 . TRP . 34778 1 9 . ILE . 34778 1 10 . MK8 . 34778 1 11 . LYS . 34778 1 12 . VAL . 34778 1 13 . ILE . 34778 1 14 . MK8 . 34778 1 15 . GLN . 34778 1 16 . PHE . 34778 1 17 . GLY . 34778 1 18 . GLU . 34778 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 . HIS 1 1 34778 1 . VAL 2 2 34778 1 . PHE 3 3 34778 1 . ARG 4 4 34778 1 . LEU 5 5 34778 1 . LYS 6 6 34778 1 . LYS 7 7 34778 1 . TRP 8 8 34778 1 . ILE 9 9 34778 1 . MK8 10 10 34778 1 . LYS 11 11 34778 1 . VAL 12 12 34778 1 . ILE 13 13 34778 1 . MK8 14 14 34778 1 . GLN 15 15 34778 1 . PHE 16 16 34778 1 . GLY 17 17 34778 1 . GLU 18 18 34778 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 34778 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34778 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 34778 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34778 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 34778 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code MK8 _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-3-4-5-7(2,8)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m0/s1 _Chem_comp.Mon_nstd_flag no _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 34778 MK8 CCCC[C@@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 34778 MK8 CCCC[C@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.370 34778 MK8 CCCC[C](C)(N)C(O)=O SMILES CACTVS 3.370 34778 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 34778 MK8 LKZQHZQXROBVOO-ZETCQYMHSA-N InChIKey InChI 1.03 34778 MK8 O=C(O)C(N)(CCCC)C SMILES ACDLabs 12.01 34778 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 34778 MK8 2-methyl-L-norleucine 'SYSTEMATIC NAME' ACDLabs 12.01 34778 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 N N . . . . 8.622 . -1.151 . -8.108 . 1.985 -0.419 -0.058 1 . 34778 MK8 N N N N . N . . N 0 . . . 1 N N . . . . 8.403 . -1.737 . -5.778 . 0.633 1.427 -0.877 2 . 34778 MK8 O O O O . O . . N 0 . . . 1 N N . . . . 7.967 . -1.505 . -9.087 . 2.007 -1.609 0.151 3 . 34778 MK8 CA CA CA CA . C . . S 0 . . . 1 N N . . . . 7.941 . -0.782 . -6.794 . 0.704 0.354 0.124 4 . 34778 MK8 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 8.353 . 0.634 . -6.352 . -0.489 -0.587 -0.051 5 . 34778 MK8 CD CD CD CD . C . . N 0 . . . 1 N N . . . . 8.390 . 1.576 . -8.735 . -2.981 -0.721 -0.165 6 . 34778 MK8 CE CE CE CE . C . . N 0 . . . 1 N N . . . . 7.778 . 2.634 . -9.639 . -4.280 0.086 -0.105 7 . 34778 MK8 CG CG CG CG . C . . N 0 . . . 1 N N . . . . 7.841 . 1.713 . -7.315 . -1.788 0.220 0.010 8 . 34778 MK8 CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 N N . . . . 6.423 . -0.861 . -6.956 . 0.672 0.964 1.527 9 . 34778 MK8 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 10.047 . -1.084 . -8.204 . 3.102 0.214 -0.447 10 . 34778 MK8 HN HN HN HN . H . . N 0 . . . 1 N N . . . . 7.974 . -1.524 . -4.900 . 1.375 2.097 -0.742 11 . 34778 MK8 HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 8.152 . -2.665 . -6.054 . 0.653 1.049 -1.813 12 . 34778 MK8 HB HB HB HB . H . . N 0 . . . 1 N N . . . . 7.932 . 0.826 . -5.354 . -0.418 -1.088 -1.016 13 . 34778 MK8 HBA HBA HBA HBA . H . . N 0 . . . 1 N N . . . . 9.451 . 0.685 . -6.320 . -0.486 -1.330 0.746 14 . 34778 MK8 HD HD HD HD . H . . N 0 . . . 1 N N . . . . 9.482 . 1.704 . -8.715 . -2.978 -1.465 0.632 15 . 34778 MK8 HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 8.141 . 0.578 . -9.125 . -2.910 -1.223 -1.130 16 . 34778 MK8 HE HE HE HE . H . . N 0 . . . 1 N N . . . . 8.181 . 2.525 . -10.657 . -5.130 -0.585 -0.229 17 . 34778 MK8 HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 6.685 . 2.509 . -9.662 . -4.352 0.587 0.861 18 . 34778 MK8 HEB HEB HEB HEB . H . . N 0 . . . 1 N N . . . . 8.025 . 3.634 . -9.252 . -4.284 0.829 -0.901 19 . 34778 MK8 HG HG HG HG . H . . N 0 . . . 1 N N . . . . 8.147 . 2.694 . -6.923 . -1.859 0.721 0.975 20 . 34778 MK8 HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 6.745 . 1.636 . -7.363 . -1.791 0.963 -0.787 21 . 34778 MK8 HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 N N . . . . 5.938 . -0.594 . -6.006 . 1.522 1.634 1.652 22 . 34778 MK8 HB1A HB1A HB1A HB1A . H . . N 0 . . . 0 N N . . . . 6.101 . -0.161 . -7.741 . -0.254 1.523 1.659 23 . 34778 MK8 HB1B HB1B HB1B HB1B . H . . N 0 . . . 0 N N . . . . 6.137 . -1.885 . -7.238 . 0.724 0.168 2.270 24 . 34778 MK8 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 10.318 . -1.341 . -9.077 . 3.899 -0.324 -0.550 25 . 34778 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 N N 1 . 34778 MK8 2 . SING C OXT N N 2 . 34778 MK8 3 . SING N HN N N 3 . 34778 MK8 4 . SING N HNA N N 4 . 34778 MK8 5 . DOUB O C N N 5 . 34778 MK8 6 . SING CA N N N 6 . 34778 MK8 7 . SING CA CB N N 7 . 34778 MK8 8 . SING CB HB N N 8 . 34778 MK8 9 . SING CB HBA N N 9 . 34778 MK8 10 . SING CD CG N N 10 . 34778 MK8 11 . SING CD HD N N 11 . 34778 MK8 12 . SING CD HDA N N 12 . 34778 MK8 13 . SING CE CD N N 13 . 34778 MK8 14 . SING CE HE N N 14 . 34778 MK8 15 . SING CE HEA N N 15 . 34778 MK8 16 . SING CE HEB N N 16 . 34778 MK8 17 . SING CG CB N N 17 . 34778 MK8 18 . SING CG HG N N 18 . 34778 MK8 19 . SING CG HGA N N 19 . 34778 MK8 20 . SING CB1 CA N N 20 . 34778 MK8 21 . SING CB1 HB1 N N 21 . 34778 MK8 22 . SING CB1 HB1A N N 22 . 34778 MK8 23 . SING CB1 HB1B N N 23 . 34778 MK8 24 . SING OXT HXT N N 24 . 34778 MK8 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34778 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.6 mM sHVF18, 50 % v/v TFE, 10 % v/v D2O, 200 uM DSS, 0.02 % v/v sodium azide, trifluoroethanol/water' _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 sHVF18 'natural abundance' . . . . . . 1.6 . . mM . . . . 34778 1 2 TFE 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 34778 1 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 34778 1 4 DSS 'natural abundance' . . . . . . 200 . . uM . . . . 34778 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% v/v' . . . . 34778 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 34778 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 34778 1 pH 4.5 . pH 34778 1 pressure 1 . atm 34778 1 temperature 298 . K 34778 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34778 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34778 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34778 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34778 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34778 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34778 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34778 _Software.ID 3 _Software.Type . _Software.Name GROMACS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'M.J. Abraham, T. Murtola, R. Schulz, S. Pall, J.C. Smith, B. Hess, E. Lindahl' . . 34778 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34778 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'QCI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 34778 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 700 . . . 34778 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 34778 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 5 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 6 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 7 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 9 '2D 1H-15N SOFAST-HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 10 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 11 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34778 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34778 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34778 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34778 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34778 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34778 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34778 1 2 '2D 1H-1H TOCSY' . . . 34778 1 3 '2D 1H-1H NOESY' . . . 34778 1 4 '2D 1H-1H NOESY' . . . 34778 1 5 '2D 1H-1H ROESY' . . . 34778 1 6 '2D 1H-1H ROESY' . . . 34778 1 7 '2D DQF-COSY' . . . 34778 1 8 '2D 1H-13C HSQC aliphatic' . . . 34778 1 9 '2D 1H-15N SOFAST-HMQC' . . . 34778 1 10 '2D 1H-13C HSQC-TOCSY' . . . 34778 1 11 '2D 1H-13C HMBC' . . . 34778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 HIS HA H 1 4.395 0.002 . 1 . . 107 . A 1 HIS HA . 34778 1 2 . 1 . 1 1 1 HIS HB2 H 1 3.374 0.007 . 2 . . 110 . A 1 HIS HB2 . 34778 1 3 . 1 . 1 1 1 HIS HB3 H 1 3.375 0.006 . 2 . . 111 . A 1 HIS HB3 . 34778 1 4 . 1 . 1 1 1 HIS HD2 H 1 7.269 0.002 . 1 . . 105 . A 1 HIS HD2 . 34778 1 5 . 1 . 1 1 1 HIS HE1 H 1 8.471 0.002 . 1 . . 103 . A 1 HIS HE1 . 34778 1 6 . 1 . 1 1 1 HIS CA C 13 55.813 . . 1 . . 108 . A 1 HIS CA . 34778 1 7 . 1 . 1 1 1 HIS CB C 13 30.691 0.009 . 1 . . 109 . A 1 HIS CB . 34778 1 8 . 1 . 1 1 1 HIS CD2 C 13 120.423 . . 1 . . 106 . A 1 HIS CD2 . 34778 1 9 . 1 . 1 1 1 HIS CE1 C 13 137.532 . . 1 . . 104 . A 1 HIS CE1 . 34778 1 10 . 1 . 1 2 2 VAL H H 1 7.821 0.002 . 1 . . 9 . A 2 VAL H . 34778 1 11 . 1 . 1 2 2 VAL HA H 1 4.330 0.009 . 1 . . 221 . A 2 VAL HA . 34778 1 12 . 1 . 1 2 2 VAL HB H 1 2.244 0.004 . 1 . . 223 . A 2 VAL HB . 34778 1 13 . 1 . 1 2 2 VAL HG11 H 1 1.094 0.005 . 2 . . 226 . A 2 VAL HG11 . 34778 1 14 . 1 . 1 2 2 VAL HG12 H 1 1.094 0.005 . 2 . . 226 . A 2 VAL HG12 . 34778 1 15 . 1 . 1 2 2 VAL HG13 H 1 1.094 0.005 . 2 . . 226 . A 2 VAL HG13 . 34778 1 16 . 1 . 1 2 2 VAL HG21 H 1 1.090 0.006 . 2 . . 227 . A 2 VAL HG21 . 34778 1 17 . 1 . 1 2 2 VAL HG22 H 1 1.090 0.006 . 2 . . 227 . A 2 VAL HG22 . 34778 1 18 . 1 . 1 2 2 VAL HG23 H 1 1.090 0.006 . 2 . . 227 . A 2 VAL HG23 . 34778 1 19 . 1 . 1 2 2 VAL CA C 13 62.947 . . 1 . . 222 . A 2 VAL CA . 34778 1 20 . 1 . 1 2 2 VAL CB C 13 32.998 . . 1 . . 224 . A 2 VAL CB . 34778 1 21 . 1 . 1 2 2 VAL CG1 C 13 20.840 . . 2 . . 225 . A 2 VAL CG1 . 34778 1 22 . 1 . 1 2 2 VAL CG2 C 13 20.860 . . 2 . . 228 . A 2 VAL CG2 . 34778 1 23 . 1 . 1 2 2 VAL N N 15 115.526 . . 1 . . 10 . A 2 VAL N . 34778 1 24 . 1 . 1 3 3 PHE HA H 1 4.435 . . 1 . . 101 . A 3 PHE HA . 34778 1 25 . 1 . 1 3 3 PHE HB2 H 1 3.313 0.007 . 2 . . 98 . A 3 PHE HB2 . 34778 1 26 . 1 . 1 3 3 PHE HB3 H 1 3.483 0.005 . 2 . . 100 . A 3 PHE HB3 . 34778 1 27 . 1 . 1 3 3 PHE HD1 H 1 7.459 0.004 . 1 . . 90 . A 3 PHE HD1 . 34778 1 28 . 1 . 1 3 3 PHE HD2 H 1 7.459 0.004 . 1 . . 90 . A 3 PHE HD2 . 34778 1 29 . 1 . 1 3 3 PHE HE1 H 1 7.591 0.006 . 1 . . 92 . A 3 PHE HE1 . 34778 1 30 . 1 . 1 3 3 PHE HE2 H 1 7.591 0.006 . 1 . . 92 . A 3 PHE HE2 . 34778 1 31 . 1 . 1 3 3 PHE HZ H 1 7.408 0.011 . 1 . . 94 . A 3 PHE HZ . 34778 1 32 . 1 . 1 3 3 PHE CA C 13 56.853 . . 1 . . 102 . A 3 PHE CA . 34778 1 33 . 1 . 1 3 3 PHE CB C 13 39.520 0.04 . 1 . . 99 . A 3 PHE CB . 34778 1 34 . 1 . 1 3 3 PHE CD1 C 13 131.580 . . 1 . . 91 . A 3 PHE CD1 . 34778 1 35 . 1 . 1 3 3 PHE CD2 C 13 131.580 . . 1 . . 91 . A 3 PHE CD2 . 34778 1 36 . 1 . 1 3 3 PHE CE1 C 13 132.062 . . 1 . . 93 . A 3 PHE CE1 . 34778 1 37 . 1 . 1 3 3 PHE CE2 C 13 132.062 . . 1 . . 93 . A 3 PHE CE2 . 34778 1 38 . 1 . 1 3 3 PHE CZ C 13 129.649 . . 1 . . 95 . A 3 PHE CZ . 34778 1 39 . 1 . 1 4 4 ARG H H 1 8.553 0.002 . 1 . . 21 . A 4 ARG H . 34778 1 40 . 1 . 1 4 4 ARG HA H 1 4.804 0.025 . 1 . . 79 . A 4 ARG HA . 34778 1 41 . 1 . 1 4 4 ARG HB2 H 1 1.926 0.005 . 2 . . 84 . A 4 ARG HB2 . 34778 1 42 . 1 . 1 4 4 ARG HB3 H 1 1.926 0.006 . 2 . . 85 . A 4 ARG HB3 . 34778 1 43 . 1 . 1 4 4 ARG HG2 H 1 1.619 0.007 . 1 . . 88 . A 4 ARG HG2 . 34778 1 44 . 1 . 1 4 4 ARG HG3 H 1 1.619 0.007 . 1 . . 89 . A 4 ARG HG3 . 34778 1 45 . 1 . 1 4 4 ARG HD2 H 1 3.310 0.006 . 2 . . 81 . A 4 ARG HD2 . 34778 1 46 . 1 . 1 4 4 ARG HD3 H 1 3.310 0.006 . 2 . . 83 . A 4 ARG HD3 . 34778 1 47 . 1 . 1 4 4 ARG CA C 13 59.386 . . 1 . . 80 . A 4 ARG CA . 34778 1 48 . 1 . 1 4 4 ARG CB C 13 32.755 . . 1 . . 86 . A 4 ARG CB . 34778 1 49 . 1 . 1 4 4 ARG CG C 13 25.527 . . 1 . . 87 . A 4 ARG CG . 34778 1 50 . 1 . 1 4 4 ARG CD C 13 39.480 . . 1 . . 82 . A 4 ARG CD . 34778 1 51 . 1 . 1 4 4 ARG N N 15 123.897 . . 1 . . 22 . A 4 ARG N . 34778 1 52 . 1 . 1 5 5 LEU H H 1 7.808 0.005 . 1 . . 11 . A 5 LEU H . 34778 1 53 . 1 . 1 5 5 LEU HA H 1 4.430 0.005 . 1 . . 68 . A 5 LEU HA . 34778 1 54 . 1 . 1 5 5 LEU HB2 H 1 1.845 0.01 . 2 . . 70 . A 5 LEU HB2 . 34778 1 55 . 1 . 1 5 5 LEU HB3 H 1 1.779 0.008 . 2 . . 72 . A 5 LEU HB3 . 34778 1 56 . 1 . 1 5 5 LEU HG H 1 1.822 0.011 . 1 . . 77 . A 5 LEU HG . 34778 1 57 . 1 . 1 5 5 LEU HD11 H 1 1.144 0.004 . 2 . . 73 . A 5 LEU HD11 . 34778 1 58 . 1 . 1 5 5 LEU HD12 H 1 1.144 0.004 . 2 . . 73 . A 5 LEU HD12 . 34778 1 59 . 1 . 1 5 5 LEU HD13 H 1 1.144 0.004 . 2 . . 73 . A 5 LEU HD13 . 34778 1 60 . 1 . 1 5 5 LEU HD21 H 1 1.077 0.005 . 2 . . 75 . A 5 LEU HD21 . 34778 1 61 . 1 . 1 5 5 LEU HD22 H 1 1.077 0.005 . 2 . . 75 . A 5 LEU HD22 . 34778 1 62 . 1 . 1 5 5 LEU HD23 H 1 1.077 0.005 . 2 . . 75 . A 5 LEU HD23 . 34778 1 63 . 1 . 1 5 5 LEU CA C 13 56.774 . . 1 . . 69 . A 5 LEU CA . 34778 1 64 . 1 . 1 5 5 LEU CB C 13 42.633 0.02 . 1 . . 71 . A 5 LEU CB . 34778 1 65 . 1 . 1 5 5 LEU CG C 13 27.164 . . 1 . . 78 . A 5 LEU CG . 34778 1 66 . 1 . 1 5 5 LEU CD1 C 13 23.917 . . 2 . . 76 . A 5 LEU CD1 . 34778 1 67 . 1 . 1 5 5 LEU CD2 C 13 23.898 . . 2 . . 74 . A 5 LEU CD2 . 34778 1 68 . 1 . 1 5 5 LEU N N 15 121.324 . . 1 . . 12 . A 5 LEU N . 34778 1 69 . 1 . 1 6 6 LYS H H 1 8.242 0.001 . 1 . . 37 . A 6 LYS H . 34778 1 70 . 1 . 1 6 6 LYS HA H 1 4.452 0.005 . 1 . . 54 . A 6 LYS HA . 34778 1 71 . 1 . 1 6 6 LYS HB2 H 1 2.047 0.013 . 2 . . 63 . A 6 LYS HB2 . 34778 1 72 . 1 . 1 6 6 LYS HB3 H 1 1.982 0.004 . 2 . . 67 . A 6 LYS HB3 . 34778 1 73 . 1 . 1 6 6 LYS HG2 H 1 1.795 0.004 . 2 . . 59 . A 6 LYS HG2 . 34778 1 74 . 1 . 1 6 6 LYS HG3 H 1 1.854 0.006 . 2 . . 66 . A 6 LYS HG3 . 34778 1 75 . 1 . 1 6 6 LYS HE2 H 1 3.381 0.004 . 2 . . 56 . A 6 LYS HE2 . 34778 1 76 . 1 . 1 6 6 LYS HE3 H 1 3.381 0.004 . 2 . . 58 . A 6 LYS HE3 . 34778 1 77 . 1 . 1 6 6 LYS CA C 13 56.997 . . 1 . . 55 . A 6 LYS CA . 34778 1 78 . 1 . 1 6 6 LYS CB C 13 30.753 0.001 . 1 . . 64 . A 6 LYS CB . 34778 1 79 . 1 . 1 6 6 LYS CG C 13 27.488 0.004 . 1 . . 60 . A 6 LYS CG . 34778 1 80 . 1 . 1 6 6 LYS CE C 13 43.501 . . 1 . . 57 . A 6 LYS CE . 34778 1 81 . 1 . 1 6 6 LYS N N 15 122.528 . . 1 . . 38 . A 6 LYS N . 34778 1 82 . 1 . 1 7 7 LYS H H 1 8.058 0.003 . 1 . . 25 . A 7 LYS H . 34778 1 83 . 1 . 1 7 7 LYS HA H 1 4.208 0.003 . 1 . . 158 . A 7 LYS HA . 34778 1 84 . 1 . 1 7 7 LYS HB2 H 1 2.032 0.011 . 2 . . 163 . A 7 LYS HB2 . 34778 1 85 . 1 . 1 7 7 LYS HB3 H 1 2.152 0.007 . 2 . . 220 . A 7 LYS HB3 . 34778 1 86 . 1 . 1 7 7 LYS HG2 H 1 1.565 0.004 . 2 . . 166 . A 7 LYS HG2 . 34778 1 87 . 1 . 1 7 7 LYS HG3 H 1 1.626 0.005 . 2 . . 168 . A 7 LYS HG3 . 34778 1 88 . 1 . 1 7 7 LYS HD2 H 1 1.871 0.005 . 2 . . 172 . A 7 LYS HD2 . 34778 1 89 . 1 . 1 7 7 LYS HD3 H 1 1.871 0.005 . 2 . . 174 . A 7 LYS HD3 . 34778 1 90 . 1 . 1 7 7 LYS HE2 H 1 3.117 0.004 . 2 . . 160 . A 7 LYS HE2 . 34778 1 91 . 1 . 1 7 7 LYS HE3 H 1 3.117 0.004 . 2 . . 162 . A 7 LYS HE3 . 34778 1 92 . 1 . 1 7 7 LYS CA C 13 59.089 . . 1 . . 159 . A 7 LYS CA . 34778 1 93 . 1 . 1 7 7 LYS CB C 13 32.669 0.021 . 1 . . 164 . A 7 LYS CB . 34778 1 94 . 1 . 1 7 7 LYS CG C 13 25.348 0.005 . 1 . . 167 . A 7 LYS CG . 34778 1 95 . 1 . 1 7 7 LYS CD C 13 29.573 . . 1 . . 173 . A 7 LYS CD . 34778 1 96 . 1 . 1 7 7 LYS CE C 13 42.181 . . 1 . . 161 . A 7 LYS CE . 34778 1 97 . 1 . 1 7 7 LYS N N 15 118.078 . . 1 . . 26 . A 7 LYS N . 34778 1 98 . 1 . 1 8 8 TRP H H 1 7.849 0.003 . 1 . . 23 . A 8 TRP H . 34778 1 99 . 1 . 1 8 8 TRP HA H 1 4.623 0.007 . 1 . . 131 . A 8 TRP HA . 34778 1 100 . 1 . 1 8 8 TRP HB2 H 1 3.620 0.003 . 2 . . 133 . A 8 TRP HB2 . 34778 1 101 . 1 . 1 8 8 TRP HB3 H 1 3.544 0.004 . 2 . . 135 . A 8 TRP HB3 . 34778 1 102 . 1 . 1 8 8 TRP HD1 H 1 7.398 0.008 . 1 . . 120 . A 8 TRP HD1 . 34778 1 103 . 1 . 1 8 8 TRP HE1 H 1 9.946 0.001 . 1 . . 35 . A 8 TRP HE1 . 34778 1 104 . 1 . 1 8 8 TRP HE3 H 1 7.605 0.006 . 1 . . 130 . A 8 TRP HE3 . 34778 1 105 . 1 . 1 8 8 TRP HZ2 H 1 7.748 0.002 . 1 . . 122 . A 8 TRP HZ2 . 34778 1 106 . 1 . 1 8 8 TRP HZ3 H 1 7.364 0.004 . 1 . . 127 . A 8 TRP HZ3 . 34778 1 107 . 1 . 1 8 8 TRP HH2 H 1 7.264 0.004 . 1 . . 125 . A 8 TRP HH2 . 34778 1 108 . 1 . 1 8 8 TRP CA C 13 59.738 . . 1 . . 132 . A 8 TRP CA . 34778 1 109 . 1 . 1 8 8 TRP CB C 13 29.091 0.025 . 1 . . 134 . A 8 TRP CB . 34778 1 110 . 1 . 1 8 8 TRP CD1 C 13 126.496 . . 1 . . 121 . A 8 TRP CD1 . 34778 1 111 . 1 . 1 8 8 TRP CE3 C 13 120.803 . . 1 . . 129 . A 8 TRP CE3 . 34778 1 112 . 1 . 1 8 8 TRP CZ2 C 13 114.421 . . 1 . . 123 . A 8 TRP CZ2 . 34778 1 113 . 1 . 1 8 8 TRP CZ3 C 13 124.666 . . 1 . . 128 . A 8 TRP CZ3 . 34778 1 114 . 1 . 1 8 8 TRP CH2 C 13 121.976 . . 1 . . 126 . A 8 TRP CH2 . 34778 1 115 . 1 . 1 8 8 TRP N N 15 118.273 . . 1 . . 24 . A 8 TRP N . 34778 1 116 . 1 . 1 8 8 TRP NE1 N 15 127.333 . . 1 . . 36 . A 8 TRP NE1 . 34778 1 117 . 1 . 1 9 9 ILE H H 1 7.916 0.004 . 1 . . 7 . A 9 ILE H . 34778 1 118 . 1 . 1 9 9 ILE HA H 1 3.830 0.003 . 1 . . 145 . A 9 ILE HA . 34778 1 119 . 1 . 1 9 9 ILE HB H 1 1.960 0.007 . 1 . . 143 . A 9 ILE HB . 34778 1 120 . 1 . 1 9 9 ILE HG12 H 1 1.285 0.006 . 2 . . 140 . A 9 ILE HG12 . 34778 1 121 . 1 . 1 9 9 ILE HG13 H 1 1.705 0.005 . 2 . . 142 . A 9 ILE HG13 . 34778 1 122 . 1 . 1 9 9 ILE HG21 H 1 1.060 0.008 . 1 . . 136 . A 9 ILE HG21 . 34778 1 123 . 1 . 1 9 9 ILE HG22 H 1 1.060 0.008 . 1 . . 136 . A 9 ILE HG22 . 34778 1 124 . 1 . 1 9 9 ILE HG23 H 1 1.060 0.008 . 1 . . 136 . A 9 ILE HG23 . 34778 1 125 . 1 . 1 9 9 ILE HD11 H 1 1.023 0.003 . 1 . . 147 . A 9 ILE HD11 . 34778 1 126 . 1 . 1 9 9 ILE HD12 H 1 1.023 0.003 . 1 . . 147 . A 9 ILE HD12 . 34778 1 127 . 1 . 1 9 9 ILE HD13 H 1 1.023 0.003 . 1 . . 147 . A 9 ILE HD13 . 34778 1 128 . 1 . 1 9 9 ILE CA C 13 64.225 . . 1 . . 146 . A 9 ILE CA . 34778 1 129 . 1 . 1 9 9 ILE CB C 13 38.375 . . 1 . . 144 . A 9 ILE CB . 34778 1 130 . 1 . 1 9 9 ILE CG1 C 13 28.597 0.008 . 1 . . 141 . A 9 ILE CG1 . 34778 1 131 . 1 . 1 9 9 ILE CG2 C 13 16.820 . . 1 . . 137 . A 9 ILE CG2 . 34778 1 132 . 1 . 1 9 9 ILE CD1 C 13 12.613 . . 1 . . 148 . A 9 ILE CD1 . 34778 1 133 . 1 . 1 9 9 ILE N N 15 118.760 . . 1 . . 8 . A 9 ILE N . 34778 1 134 . 1 . 1 10 10 MK8 N N 15 127.466 . . 1 . . 16 . A 10 MK8 N . 34778 1 135 . 1 . 1 10 10 MK8 CA C 13 20.846 . . 1 . . 204 . A 10 MK8 CA . 34778 1 136 . 1 . 1 10 10 MK8 CB C 13 40.644 0.02 . 1 . . 230 . A 10 MK8 CB . 34778 1 137 . 1 . 1 10 10 MK8 CD C 13 30.386 0.037 . 1 . . 241 . A 10 MK8 CD . 34778 1 138 . 1 . 1 10 10 MK8 CE C 13 131.157 . . 1 . . 6 . A 10 MK8 CE . 34778 1 139 . 1 . 1 10 10 MK8 CG C 13 26.681 0.008 . 1 . . 239 . A 10 MK8 CG . 34778 1 140 . 1 . 1 10 10 MK8 HB1 H 1 1.611 0.01 . 1 . . 205 . A 10 MK8 HB1 . 34778 1 141 . 1 . 1 10 10 MK8 HB2 H 1 2.189 0.004 . 2 . . 229 . A 10 MK8 HB2 . 34778 1 142 . 1 . 1 10 10 MK8 HB3 H 1 2.120 0.013 . 2 . . 231 . A 10 MK8 HB3 . 34778 1 143 . 1 . 1 10 10 MK8 HD H 1 2.248 0.01 . 2 . . 242 . A 10 MK8 HD . 34778 1 144 . 1 . 1 10 10 MK8 HDA H 1 1.763 0.012 . 2 . . 243 . A 10 MK8 HDA . 34778 1 145 . 1 . 1 10 10 MK8 HE H 1 5.631 0.002 . 1 . . 5 . A 10 MK8 HE . 34778 1 146 . 1 . 1 10 10 MK8 HG H 1 1.630 0.012 . 2 . . 238 . A 10 MK8 HG . 34778 1 147 . 1 . 1 10 10 MK8 HGA H 1 1.585 0.015 . 2 . . 240 . A 10 MK8 HGA . 34778 1 148 . 1 . 1 10 10 MK8 HN H 1 8.701 0.004 . 1 . . 15 . A 10 MK8 HN . 34778 1 149 . 1 . 1 11 11 LYS H H 1 7.990 0.002 . 1 . . 19 . A 11 LYS H . 34778 1 150 . 1 . 1 11 11 LYS HA H 1 4.281 0.001 . 1 . . 206 . A 11 LYS HA . 34778 1 151 . 1 . 1 11 11 LYS HB2 H 1 1.930 0.008 . 2 . . 217 . A 11 LYS HB2 . 34778 1 152 . 1 . 1 11 11 LYS HB3 H 1 1.931 0.01 . 2 . . 219 . A 11 LYS HB3 . 34778 1 153 . 1 . 1 11 11 LYS HG2 H 1 1.624 0.002 . 2 . . 211 . A 11 LYS HG2 . 34778 1 154 . 1 . 1 11 11 LYS HG3 H 1 1.753 0.006 . 2 . . 213 . A 11 LYS HG3 . 34778 1 155 . 1 . 1 11 11 LYS HD2 H 1 1.916 0.002 . 2 . . 214 . A 11 LYS HD2 . 34778 1 156 . 1 . 1 11 11 LYS HD3 H 1 1.624 0.002 . 2 . . 216 . A 11 LYS HD3 . 34778 1 157 . 1 . 1 11 11 LYS HE2 H 1 3.177 0.003 . 2 . . 208 . A 11 LYS HE2 . 34778 1 158 . 1 . 1 11 11 LYS HE3 H 1 3.177 0.003 . 2 . . 210 . A 11 LYS HE3 . 34778 1 159 . 1 . 1 11 11 LYS CA C 13 58.745 . . 1 . . 207 . A 11 LYS CA . 34778 1 160 . 1 . 1 11 11 LYS CB C 13 32.755 . . 1 . . 218 . A 11 LYS CB . 34778 1 161 . 1 . 1 11 11 LYS CG C 13 25.536 0.009 . 1 . . 212 . A 11 LYS CG . 34778 1 162 . 1 . 1 11 11 LYS CD C 13 29.560 0.014 . 1 . . 215 . A 11 LYS CD . 34778 1 163 . 1 . 1 11 11 LYS CE C 13 42.290 . . 1 . . 209 . A 11 LYS CE . 34778 1 164 . 1 . 1 11 11 LYS N N 15 118.556 . . 1 . . 20 . A 11 LYS N . 34778 1 165 . 1 . 1 12 12 VAL H H 1 7.934 0.003 . 1 . . 29 . A 12 VAL H . 34778 1 166 . 1 . 1 12 12 VAL HA H 1 3.774 0.003 . 1 . . 52 . A 12 VAL HA . 34778 1 167 . 1 . 1 12 12 VAL HB H 1 2.462 0.005 . 1 . . 49 . A 12 VAL HB . 34778 1 168 . 1 . 1 12 12 VAL HG11 H 1 1.025 0.005 . 2 . . 45 . A 12 VAL HG11 . 34778 1 169 . 1 . 1 12 12 VAL HG12 H 1 1.025 0.005 . 2 . . 45 . A 12 VAL HG12 . 34778 1 170 . 1 . 1 12 12 VAL HG13 H 1 1.025 0.005 . 2 . . 45 . A 12 VAL HG13 . 34778 1 171 . 1 . 1 12 12 VAL HG21 H 1 1.100 0.006 . 2 . . 47 . A 12 VAL HG21 . 34778 1 172 . 1 . 1 12 12 VAL HG22 H 1 1.100 0.006 . 2 . . 47 . A 12 VAL HG22 . 34778 1 173 . 1 . 1 12 12 VAL HG23 H 1 1.100 0.006 . 2 . . 47 . A 12 VAL HG23 . 34778 1 174 . 1 . 1 12 12 VAL CA C 13 66.692 . . 1 . . 51 . A 12 VAL CA . 34778 1 175 . 1 . 1 12 12 VAL CB C 13 31.801 . . 1 . . 50 . A 12 VAL CB . 34778 1 176 . 1 . 1 12 12 VAL CG1 C 13 21.972 . . 2 . . 46 . A 12 VAL CG1 . 34778 1 177 . 1 . 1 12 12 VAL CG2 C 13 20.367 . . 2 . . 48 . A 12 VAL CG2 . 34778 1 178 . 1 . 1 12 12 VAL N N 15 120.075 . . 1 . . 30 . A 12 VAL N . 34778 1 179 . 1 . 1 13 13 ILE H H 1 7.795 0.005 . 1 . . 17 . A 13 ILE H . 34778 1 180 . 1 . 1 13 13 ILE HA H 1 3.824 0.003 . 1 . . 156 . A 13 ILE HA . 34778 1 181 . 1 . 1 13 13 ILE HB H 1 2.237 0.005 . 1 . . 154 . A 13 ILE HB . 34778 1 182 . 1 . 1 13 13 ILE HG12 H 1 1.410 0.007 . 2 . . 151 . A 13 ILE HG12 . 34778 1 183 . 1 . 1 13 13 ILE HG13 H 1 1.806 0.008 . 2 . . 153 . A 13 ILE HG13 . 34778 1 184 . 1 . 1 13 13 ILE HG21 H 1 1.051 0.003 . 1 . . 149 . A 13 ILE HG21 . 34778 1 185 . 1 . 1 13 13 ILE HG22 H 1 1.051 0.003 . 1 . . 149 . A 13 ILE HG22 . 34778 1 186 . 1 . 1 13 13 ILE HG23 H 1 1.051 0.003 . 1 . . 149 . A 13 ILE HG23 . 34778 1 187 . 1 . 1 13 13 ILE HD11 H 1 0.937 0.003 . 1 . . 138 . A 13 ILE HD11 . 34778 1 188 . 1 . 1 13 13 ILE HD12 H 1 0.937 0.003 . 1 . . 138 . A 13 ILE HD12 . 34778 1 189 . 1 . 1 13 13 ILE HD13 H 1 0.937 0.003 . 1 . . 138 . A 13 ILE HD13 . 34778 1 190 . 1 . 1 13 13 ILE CA C 13 65.418 . . 1 . . 157 . A 13 ILE CA . 34778 1 191 . 1 . 1 13 13 ILE CB C 13 36.723 . . 1 . . 155 . A 13 ILE CB . 34778 1 192 . 1 . 1 13 13 ILE CG1 C 13 28.267 0.012 . 1 . . 152 . A 13 ILE CG1 . 34778 1 193 . 1 . 1 13 13 ILE CG2 C 13 16.594 . . 1 . . 150 . A 13 ILE CG2 . 34778 1 194 . 1 . 1 13 13 ILE CD1 C 13 10.821 . . 1 . . 139 . A 13 ILE CD1 . 34778 1 195 . 1 . 1 13 13 ILE N N 15 119.152 . . 1 . . 18 . A 13 ILE N . 34778 1 196 . 1 . 1 14 14 MK8 N N 15 131.772 . . 1 . . 40 . A 14 MK8 N . 34778 1 197 . 1 . 1 14 14 MK8 CA C 13 22.608 . . 1 . . 203 . A 14 MK8 CA . 34778 1 198 . 1 . 1 14 14 MK8 CB C 13 41.659 0.005 . 1 . . 233 . A 14 MK8 CB . 34778 1 199 . 1 . 1 14 14 MK8 CD C 13 29.648 0.001 . 1 . . 245 . A 14 MK8 CD . 34778 1 200 . 1 . 1 14 14 MK8 CE C 13 132.920 . . 1 . . 2 . A 14 MK8 CE . 34778 1 201 . 1 . 1 14 14 MK8 CG C 13 26.115 0.025 . 1 . . 236 . A 14 MK8 CG . 34778 1 202 . 1 . 1 14 14 MK8 HB1 H 1 1.614 0.002 . 1 . . 202 . A 14 MK8 HB1 . 34778 1 203 . 1 . 1 14 14 MK8 HB2 H 1 2.113 0.009 . 2 . . 232 . A 14 MK8 HB2 . 34778 1 204 . 1 . 1 14 14 MK8 HB3 H 1 1.696 0.007 . 2 . . 234 . A 14 MK8 HB3 . 34778 1 205 . 1 . 1 14 14 MK8 HD H 1 1.800 0.005 . 2 . . 244 . A 14 MK8 HD . 34778 1 206 . 1 . 1 14 14 MK8 HDA H 1 2.233 0.006 . 2 . . 246 . A 14 MK8 HDA . 34778 1 207 . 1 . 1 14 14 MK8 HE H 1 5.504 0.003 . 1 . . 1 . A 14 MK8 HE . 34778 1 208 . 1 . 1 14 14 MK8 HG H 1 1.307 0.006 . 2 . . 235 . A 14 MK8 HG . 34778 1 209 . 1 . 1 14 14 MK8 HGA H 1 1.798 0.006 . 2 . . 237 . A 14 MK8 HGA . 34778 1 210 . 1 . 1 14 14 MK8 HN H 1 7.908 0.006 . 1 . . 39 . A 14 MK8 HN . 34778 1 211 . 1 . 1 15 15 GLN H H 1 7.846 0.004 . 1 . . 43 . A 15 GLN H . 34778 1 212 . 1 . 1 15 15 GLN HA H 1 4.188 0.003 . 1 . . 175 . A 15 GLN HA . 34778 1 213 . 1 . 1 15 15 GLN HB2 H 1 2.343 0.004 . 2 . . 177 . A 15 GLN HB2 . 34778 1 214 . 1 . 1 15 15 GLN HB3 H 1 2.188 0.005 . 2 . . 179 . A 15 GLN HB3 . 34778 1 215 . 1 . 1 15 15 GLN HG2 H 1 2.194 0.007 . 2 . . 181 . A 15 GLN HG2 . 34778 1 216 . 1 . 1 15 15 GLN HG3 H 1 2.019 0.006 . 2 . . 182 . A 15 GLN HG3 . 34778 1 217 . 1 . 1 15 15 GLN HE21 H 1 7.170 0.001 . 1 . . 31 . A 15 GLN HE21 . 34778 1 218 . 1 . 1 15 15 GLN HE22 H 1 6.633 0.002 . 1 . . 41 . A 15 GLN HE22 . 34778 1 219 . 1 . 1 15 15 GLN CA C 13 58.637 . . 1 . . 176 . A 15 GLN CA . 34778 1 220 . 1 . 1 15 15 GLN CB C 13 34.319 0.028 . 1 . . 178 . A 15 GLN CB . 34778 1 221 . 1 . 1 15 15 GLN CG C 13 29.335 0.023 . 1 . . 180 . A 15 GLN CG . 34778 1 222 . 1 . 1 15 15 GLN N N 15 113.918 . . 1 . . 44 . A 15 GLN N . 34778 1 223 . 1 . 1 15 15 GLN NE2 N 15 109.269 0.018 . 1 . . 32 . A 15 GLN NE2 . 34778 1 224 . 1 . 1 16 16 PHE H H 1 8.411 0.002 . 1 . . 33 . A 16 PHE H . 34778 1 225 . 1 . 1 16 16 PHE HA H 1 4.831 0.003 . 1 . . 187 . A 16 PHE HA . 34778 1 226 . 1 . 1 16 16 PHE HB2 H 1 3.490 0.004 . 2 . . 189 . A 16 PHE HB2 . 34778 1 227 . 1 . 1 16 16 PHE HB3 H 1 3.319 0.005 . 2 . . 191 . A 16 PHE HB3 . 34778 1 228 . 1 . 1 16 16 PHE HD1 H 1 7.593 0.002 . 1 . . 114 . A 16 PHE HD1 . 34778 1 229 . 1 . 1 16 16 PHE HD2 H 1 7.593 0.002 . 1 . . 114 . A 16 PHE HD2 . 34778 1 230 . 1 . 1 16 16 PHE HE1 H 1 7.460 0.003 . 1 . . 112 . A 16 PHE HE1 . 34778 1 231 . 1 . 1 16 16 PHE HE2 H 1 7.460 0.003 . 1 . . 112 . A 16 PHE HE2 . 34778 1 232 . 1 . 1 16 16 PHE HZ H 1 7.369 0.002 . 1 . . 118 . A 16 PHE HZ . 34778 1 233 . 1 . 1 16 16 PHE CA C 13 58.523 . . 1 . . 188 . A 16 PHE CA . 34778 1 234 . 1 . 1 16 16 PHE CB C 13 39.528 0.008 . 1 . . 190 . A 16 PHE CB . 34778 1 235 . 1 . 1 16 16 PHE CD1 C 13 131.580 . . 1 . . 113 . A 16 PHE CD1 . 34778 1 236 . 1 . 1 16 16 PHE CD2 C 13 131.580 . . 1 . . 113 . A 16 PHE CD2 . 34778 1 237 . 1 . 1 16 16 PHE CE1 C 13 132.062 . . 1 . . 115 . A 16 PHE CE1 . 34778 1 238 . 1 . 1 16 16 PHE CE2 C 13 132.062 . . 1 . . 115 . A 16 PHE CE2 . 34778 1 239 . 1 . 1 16 16 PHE CZ C 13 129.933 . . 1 . . 117 . A 16 PHE CZ . 34778 1 240 . 1 . 1 16 16 PHE N N 15 117.935 . . 1 . . 34 . A 16 PHE N . 34778 1 241 . 1 . 1 17 17 GLY H H 1 8.719 0.006 . 1 . . 13 . A 17 GLY H . 34778 1 242 . 1 . 1 17 17 GLY HA2 H 1 4.195 0.009 . 2 . . 184 . A 17 GLY HA2 . 34778 1 243 . 1 . 1 17 17 GLY HA3 H 1 4.026 0.005 . 2 . . 186 . A 17 GLY HA3 . 34778 1 244 . 1 . 1 17 17 GLY CA C 13 45.674 0.019 . 1 . . 185 . A 17 GLY CA . 34778 1 245 . 1 . 1 17 17 GLY N N 15 109.405 . . 1 . . 14 . A 17 GLY N . 34778 1 246 . 1 . 1 18 18 GLU H H 1 7.894 0.004 . 1 . . 27 . A 18 GLU H . 34778 1 247 . 1 . 1 18 18 GLU HA H 1 4.468 0.005 . 1 . . 192 . A 18 GLU HA . 34778 1 248 . 1 . 1 18 18 GLU HB2 H 1 2.349 0.008 . 2 . . 197 . A 18 GLU HB2 . 34778 1 249 . 1 . 1 18 18 GLU HB3 H 1 2.185 0.007 . 2 . . 199 . A 18 GLU HB3 . 34778 1 250 . 1 . 1 18 18 GLU HG2 H 1 2.602 0.002 . 2 . . 194 . A 18 GLU HG2 . 34778 1 251 . 1 . 1 18 18 GLU HG3 H 1 2.602 0.002 . 2 . . 196 . A 18 GLU HG3 . 34778 1 252 . 1 . 1 18 18 GLU CA C 13 57.008 . . 1 . . 193 . A 18 GLU CA . 34778 1 253 . 1 . 1 18 18 GLU CB C 13 29.973 0.012 . 1 . . 198 . A 18 GLU CB . 34778 1 254 . 1 . 1 18 18 GLU CG C 13 34.038 . . 1 . . 195 . A 18 GLU CG . 34778 1 255 . 1 . 1 18 18 GLU N N 15 122.986 . . 1 . . 28 . A 18 GLU N . 34778 1 stop_ save_