data_34767 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34767 _Entry.Title ; NMR Structure of Big-defensin 5 from oyster Crassostrea gigas ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-27 _Entry.Accession_date 2022-10-27 _Entry.Last_release_date 2022-12-01 _Entry.Original_release_date 2022-12-01 _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 K. Loth K. . . . 34767 2 A. Asokan A. . . . 34767 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34767 'Antibacterial peptide' . 34767 Diversity . 34767 Evolution . 34767 Invertebrate . 34767 Microbiome . 34767 Mollusk . 34767 'beta Defensin' . 34767 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34767 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 34767 '15N chemical shifts' 73 34767 '1H chemical shifts' 586 34767 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 . . 2022-12-09 . original BMRB . 34767 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8BGK 'BMRB Entry Tracking System' 34767 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34767 _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 ; Total synthesis and 3D structure determination of a highly hydrophobic antimicrobial Crassostrea gigas big defensin, enduring challenges rescue by a solubilizing tag ; _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 A. Asokan A. . . . 34767 1 2 A. Delmas A. F. . . 34767 1 3 V. Aucagne V. . . . 34767 1 4 K. Loth K. . . . 34767 1 5 H. Meudal H. . . . 34767 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34767 _Assembly.ID 1 _Assembly.Name Cg-BigDef5 _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 B yes . . . . . . 34767 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 50 50 SG . 1 . 1 CYS 80 80 SG . . . . . . . . . . . . 34767 1 2 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 75 75 SG . . . . . . . . . . . . 34767 1 3 disulfide single . 1 . 1 CYS 61 61 SG . 1 . 1 CYS 81 81 SG . . . . . . . . . . . . 34767 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34767 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WAQALLPIWTYTQXTVSAPL FAALVAAYGIYAVTRYGIKK ARTRNDSHQCANNRGWCRKS CFGHEYIDWYYTDVCGSFYC CRPRNX ; _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 86 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation MET14NLE _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9977.422 _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 . TRP . 34767 1 2 . ALA . 34767 1 3 . GLN . 34767 1 4 . ALA . 34767 1 5 . LEU . 34767 1 6 . LEU . 34767 1 7 . PRO . 34767 1 8 . ILE . 34767 1 9 . TRP . 34767 1 10 . THR . 34767 1 11 . TYR . 34767 1 12 . THR . 34767 1 13 . GLN . 34767 1 14 . NLE . 34767 1 15 . THR . 34767 1 16 . VAL . 34767 1 17 . SER . 34767 1 18 . ALA . 34767 1 19 . PRO . 34767 1 20 . LEU . 34767 1 21 . PHE . 34767 1 22 . ALA . 34767 1 23 . ALA . 34767 1 24 . LEU . 34767 1 25 . VAL . 34767 1 26 . ALA . 34767 1 27 . ALA . 34767 1 28 . TYR . 34767 1 29 . GLY . 34767 1 30 . ILE . 34767 1 31 . TYR . 34767 1 32 . ALA . 34767 1 33 . VAL . 34767 1 34 . THR . 34767 1 35 . ARG . 34767 1 36 . TYR . 34767 1 37 . GLY . 34767 1 38 . ILE . 34767 1 39 . LYS . 34767 1 40 . LYS . 34767 1 41 . ALA . 34767 1 42 . ARG . 34767 1 43 . THR . 34767 1 44 . ARG . 34767 1 45 . ASN . 34767 1 46 . ASP . 34767 1 47 . SER . 34767 1 48 . HIS . 34767 1 49 . GLN . 34767 1 50 . CYS . 34767 1 51 . ALA . 34767 1 52 . ASN . 34767 1 53 . ASN . 34767 1 54 . ARG . 34767 1 55 . GLY . 34767 1 56 . TRP . 34767 1 57 . CYS . 34767 1 58 . ARG . 34767 1 59 . LYS . 34767 1 60 . SER . 34767 1 61 . CYS . 34767 1 62 . PHE . 34767 1 63 . GLY . 34767 1 64 . HIS . 34767 1 65 . GLU . 34767 1 66 . TYR . 34767 1 67 . ILE . 34767 1 68 . ASP . 34767 1 69 . TRP . 34767 1 70 . TYR . 34767 1 71 . TYR . 34767 1 72 . THR . 34767 1 73 . ASP . 34767 1 74 . VAL . 34767 1 75 . CYS . 34767 1 76 . GLY . 34767 1 77 . SER . 34767 1 78 . PHE . 34767 1 79 . TYR . 34767 1 80 . CYS . 34767 1 81 . CYS . 34767 1 82 . ARG . 34767 1 83 . PRO . 34767 1 84 . ARG . 34767 1 85 . ASN . 34767 1 86 . NLW . 34767 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 . TRP 1 1 34767 1 . ALA 2 2 34767 1 . GLN 3 3 34767 1 . ALA 4 4 34767 1 . LEU 5 5 34767 1 . LEU 6 6 34767 1 . PRO 7 7 34767 1 . ILE 8 8 34767 1 . TRP 9 9 34767 1 . THR 10 10 34767 1 . TYR 11 11 34767 1 . THR 12 12 34767 1 . GLN 13 13 34767 1 . NLE 14 14 34767 1 . THR 15 15 34767 1 . VAL 16 16 34767 1 . SER 17 17 34767 1 . ALA 18 18 34767 1 . PRO 19 19 34767 1 . LEU 20 20 34767 1 . PHE 21 21 34767 1 . ALA 22 22 34767 1 . ALA 23 23 34767 1 . LEU 24 24 34767 1 . VAL 25 25 34767 1 . ALA 26 26 34767 1 . ALA 27 27 34767 1 . TYR 28 28 34767 1 . GLY 29 29 34767 1 . ILE 30 30 34767 1 . TYR 31 31 34767 1 . ALA 32 32 34767 1 . VAL 33 33 34767 1 . THR 34 34 34767 1 . ARG 35 35 34767 1 . TYR 36 36 34767 1 . GLY 37 37 34767 1 . ILE 38 38 34767 1 . LYS 39 39 34767 1 . LYS 40 40 34767 1 . ALA 41 41 34767 1 . ARG 42 42 34767 1 . THR 43 43 34767 1 . ARG 44 44 34767 1 . ASN 45 45 34767 1 . ASP 46 46 34767 1 . SER 47 47 34767 1 . HIS 48 48 34767 1 . GLN 49 49 34767 1 . CYS 50 50 34767 1 . ALA 51 51 34767 1 . ASN 52 52 34767 1 . ASN 53 53 34767 1 . ARG 54 54 34767 1 . GLY 55 55 34767 1 . TRP 56 56 34767 1 . CYS 57 57 34767 1 . ARG 58 58 34767 1 . LYS 59 59 34767 1 . SER 60 60 34767 1 . CYS 61 61 34767 1 . PHE 62 62 34767 1 . GLY 63 63 34767 1 . HIS 64 64 34767 1 . GLU 65 65 34767 1 . TYR 66 66 34767 1 . ILE 67 67 34767 1 . ASP 68 68 34767 1 . TRP 69 69 34767 1 . TYR 70 70 34767 1 . TYR 71 71 34767 1 . THR 72 72 34767 1 . ASP 73 73 34767 1 . VAL 74 74 34767 1 . CYS 75 75 34767 1 . GLY 76 76 34767 1 . SER 77 77 34767 1 . PHE 78 78 34767 1 . TYR 79 79 34767 1 . CYS 80 80 34767 1 . CYS 81 81 34767 1 . ARG 82 82 34767 1 . PRO 83 83 34767 1 . ARG 84 84 34767 1 . ASN 85 85 34767 1 . NLW 86 86 34767 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 34767 _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 . 29159 organism . 'Crassostrea gigas' 'Pacific oyster' . . Eukaryota Metazoa Crassostrea gigas . . . . . . . . . . . . . 34767 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 34767 _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' . . . . . . . . . . . . . . . . 34767 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 34767 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 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 NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag 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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34767 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34767 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34767 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 34767 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 34767 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 34767 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 34767 NLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34767 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 34767 NLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 34767 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 34767 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 34767 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 34767 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 34767 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 34767 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 34767 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 34767 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 34767 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 34767 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 34767 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 34767 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 34767 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 34767 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 34767 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 34767 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 34767 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 34767 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 34767 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 34767 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 34767 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 34767 NLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34767 NLE 2 . SING N H N N 2 . 34767 NLE 3 . SING N HN2 N N 3 . 34767 NLE 4 . SING CA C N N 4 . 34767 NLE 5 . SING CA CB N N 5 . 34767 NLE 6 . SING CA HA N N 6 . 34767 NLE 7 . DOUB C O N N 7 . 34767 NLE 8 . SING C OXT N N 8 . 34767 NLE 9 . SING OXT HXT N N 9 . 34767 NLE 10 . SING CB CG N N 10 . 34767 NLE 11 . SING CB HB2 N N 11 . 34767 NLE 12 . SING CB HB3 N N 12 . 34767 NLE 13 . SING CG CD N N 13 . 34767 NLE 14 . SING CG HG2 N N 14 . 34767 NLE 15 . SING CG HG3 N N 15 . 34767 NLE 16 . SING CD CE N N 16 . 34767 NLE 17 . SING CD HD2 N N 17 . 34767 NLE 18 . SING CD HD3 N N 18 . 34767 NLE 19 . SING CE HE1 N N 19 . 34767 NLE 20 . SING CE HE2 N N 20 . 34767 NLE 21 . SING CE HE3 N N 21 . 34767 NLE stop_ save_ save_chem_comp_NLW _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLW _Chem_comp.Entry_ID 34767 _Chem_comp.ID NLW _Chem_comp.Provenance PDB _Chem_comp.Name L-leucinamide _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLW _Chem_comp.PDB_code NLW _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 NLW _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/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 'C6 H14 N2 O' _Chem_comp.Formula_weight 130.188 _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 5EXC _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 2.0.4 34767 NLW CC(C)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.4 34767 NLW CC(C)C[C@H](N)C(N)=O SMILES_CANONICAL CACTVS 3.385 34767 NLW CC(C)C[CH](N)C(N)=O SMILES CACTVS 3.385 34767 NLW CC(CC(C(N)=O)N)C SMILES ACDLabs 12.01 34767 NLW FORGMRSGVSYZQR-YFKPBYRVSA-N InChIKey InChI 1.03 34767 NLW InChI=1S/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/t5-/m0/s1 InChI InChI 1.03 34767 NLW stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2~{S})-2-azanyl-4-methyl-pentanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.4 34767 NLW L-leucinamide 'SYSTEMATIC NAME' ACDLabs 12.01 34767 NLW 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 CD2 CD2 CD2 C1 . C . . N 0 . . . 1 N N . . . . 2.067 . -6.769 . -4.970 . 3.027 -0.064 1.098 1 . 34767 NLW CG CG CG C2 . C . . N 0 . . . 1 N N . . . . 2.744 . -5.409 . -4.992 . 1.965 0.197 0.028 2 . 34767 NLW CD1 CD1 CD1 C3 . C . . N 0 . . . 1 N N . . . . 4.083 . -5.512 . -5.704 . 2.266 -0.653 -1.208 3 . 34767 NLW CB CB CB C4 . C . . N 0 . . . 1 N N . . . . 2.935 . -4.920 . -3.570 . 0.586 -0.173 0.578 4 . 34767 NLW CA CA CA C5 . C . . S 0 . . . 1 N N . . . . 1.637 . -4.897 . -2.746 . -0.490 0.217 -0.438 5 . 34767 NLW N N N N1 . N . . N 0 . . . 1 N N . . . . 0.886 . -3.695 . -3.108 . -0.493 1.675 -0.613 6 . 34767 NLW C C C C6 . C . . N 0 . . . 1 N N . . . . 2.003 . -4.922 . -1.271 . -1.839 -0.232 0.061 7 . 34767 NLW O O O O1 . O . . N 0 . . . 1 N N . . . . 1.882 . -5.984 . -0.618 . -2.584 0.563 0.592 8 . 34767 NLW NH2 NH2 NH2 N2 . N . . N 0 . . . 1 N N . . . . 2.882 . -4.019 . -0.864 . -2.217 -1.518 -0.083 9 . 34767 NLW H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 1.099 . -6.689 . -4.454 . 2.863 0.605 1.943 10 . 34767 NLW H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 1.905 . -7.114 . -6.002 . 2.958 -1.098 1.434 11 . 34767 NLW H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 2.707 . -7.489 . -4.439 . 4.017 0.117 0.679 12 . 34767 NLW H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 2.103 . -4.698 . -5.534 . 1.976 1.252 -0.245 13 . 34767 NLW H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 4.569 . -4.525 . -5.717 . 2.255 -1.708 -0.934 14 . 34767 NLW H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 4.726 . -6.230 . -5.174 . 1.510 -0.467 -1.970 15 . 34767 NLW H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 3.924 . -5.856 . -6.737 . 3.249 -0.389 -1.599 16 . 34767 NLW H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 3.654 . -5.584 . -3.068 . 0.543 -1.247 0.758 17 . 34767 NLW H9 H9 H9 H9 . H . . N 0 . . . 1 N N . . . . 3.342 . -3.899 . -3.605 . 0.412 0.360 1.513 18 . 34767 NLW H10 H10 H10 H10 . H . . N 0 . . . 1 N N . . . . 1.047 . -5.794 . -2.986 . -0.278 -0.263 -1.394 19 . 34767 NLW H11 H11 H11 H11 . H . . N 0 . . . 1 N N . . . . 0.036 . -3.661 . -2.582 . -1.150 1.953 -1.327 20 . 34767 NLW H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 1.436 . -2.885 . -2.905 . -0.687 2.144 0.259 21 . 34767 NLW H14 H14 H14 H14 . H . . N 0 . . . 1 N N . . . . 3.435 . -4.191 . -0.049 . -1.620 -2.154 -0.507 22 . 34767 NLW H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 2.993 . -3.165 . -1.372 . -3.085 -1.807 0.239 23 . 34767 NLW 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 CD1 CG N N 1 . 34767 NLW 2 . SING CG CD2 N N 2 . 34767 NLW 3 . SING CG CB N N 3 . 34767 NLW 4 . SING CB CA N N 4 . 34767 NLW 5 . SING N CA N N 5 . 34767 NLW 6 . SING CA C N N 6 . 34767 NLW 7 . SING C NH2 N N 7 . 34767 NLW 8 . DOUB C O N N 8 . 34767 NLW 9 . SING CD2 H1 N N 9 . 34767 NLW 10 . SING CD2 H2 N N 10 . 34767 NLW 11 . SING CD2 H3 N N 11 . 34767 NLW 12 . SING CG H4 N N 12 . 34767 NLW 13 . SING CD1 H5 N N 13 . 34767 NLW 14 . SING CD1 H6 N N 14 . 34767 NLW 15 . SING CD1 H7 N N 15 . 34767 NLW 16 . SING CB H8 N N 16 . 34767 NLW 17 . SING CB H9 N N 17 . 34767 NLW 18 . SING CA H10 N N 18 . 34767 NLW 19 . SING N H11 N N 19 . 34767 NLW 20 . SING N H12 N N 20 . 34767 NLW 21 . SING NH2 H14 N N 21 . 34767 NLW 22 . SING NH2 H15 N N 22 . 34767 NLW stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34767 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Cg-BigDef5, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Cg-BigDef5 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34767 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 34767 _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 . mM 34767 1 pH 4.7 . pH 34767 1 pressure 1 . atm 34767 1 temperature 298 . K 34767 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34767 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34767 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34767 1 processing . 34767 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34767 _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 . . 34767 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 34767 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34767 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34767 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34767 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 34767 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD 700' _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 34767 _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' . 700 . . . 34767 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 34767 _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 . . . . . . . . . . . . . . . . . 34767 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34767 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34767 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34767 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 34767 _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 . . . . . 34767 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34767 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34767 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 34767 _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' . . . 34767 1 2 '2D 1H-1H NOESY' . . . 34767 1 3 '2D 1H-15N HSQC' . . . 34767 1 4 '2D 1H-13C HSQC' . . . 34767 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 TRP HB2 H 1 3.303 0.000 . . . . . . B 1 TRP HB2 . 34767 1 2 . 1 . 1 1 1 TRP HB3 H 1 3.373 0.000 . . . . . . B 1 TRP HB3 . 34767 1 3 . 1 . 1 1 1 TRP HD1 H 1 7.298 0.000 . . . . . . B 1 TRP HD1 . 34767 1 4 . 1 . 1 1 1 TRP HE3 H 1 7.554 0.000 . . . . . . B 1 TRP HE3 . 34767 1 5 . 1 . 1 1 1 TRP HZ2 H 1 7.453 0.000 . . . . . . B 1 TRP HZ2 . 34767 1 6 . 1 . 1 1 1 TRP HZ3 H 1 7.089 0.000 . . . . . . B 1 TRP HZ3 . 34767 1 7 . 1 . 1 1 1 TRP HH2 H 1 7.194 0.000 . . . . . . B 1 TRP HH2 . 34767 1 8 . 1 . 1 1 1 TRP CB C 13 27.099 0.000 . . . . . . B 1 TRP CB . 34767 1 9 . 1 . 1 1 1 TRP CD1 C 13 124.700 0.000 . . . . . . B 1 TRP CD1 . 34767 1 10 . 1 . 1 1 1 TRP CE3 C 13 125.422 0.000 . . . . . . B 1 TRP CE3 . 34767 1 11 . 1 . 1 1 1 TRP CZ3 C 13 119.538 0.000 . . . . . . B 1 TRP CZ3 . 34767 1 12 . 1 . 1 1 1 TRP CH2 C 13 122.128 0.000 . . . . . . B 1 TRP CH2 . 34767 1 13 . 1 . 1 2 2 ALA H H 1 8.235 0.000 . . . . . . B 2 ALA H . 34767 1 14 . 1 . 1 2 2 ALA HA H 1 4.241 0.000 . . . . . . B 2 ALA HA . 34767 1 15 . 1 . 1 2 2 ALA HB1 H 1 1.229 0.000 . . . . . . B 2 ALA HB1 . 34767 1 16 . 1 . 1 2 2 ALA HB2 H 1 1.229 0.000 . . . . . . B 2 ALA HB2 . 34767 1 17 . 1 . 1 2 2 ALA HB3 H 1 1.229 0.000 . . . . . . B 2 ALA HB3 . 34767 1 18 . 1 . 1 2 2 ALA CB C 13 17.020 0.000 . . . . . . B 2 ALA CB . 34767 1 19 . 1 . 1 2 2 ALA N N 15 121.296 0.000 . . . . . . B 2 ALA N . 34767 1 20 . 1 . 1 3 3 GLN H H 1 7.530 0.000 . . . . . . B 3 GLN H . 34767 1 21 . 1 . 1 3 3 GLN HA H 1 4.164 0.000 . . . . . . B 3 GLN HA . 34767 1 22 . 1 . 1 3 3 GLN HB2 H 1 1.963 0.000 . . . . . . B 3 GLN HB2 . 34767 1 23 . 1 . 1 3 3 GLN HB3 H 1 1.789 0.000 . . . . . . B 3 GLN HB3 . 34767 1 24 . 1 . 1 3 3 GLN HG2 H 1 2.175 0.000 . . . . . . B 3 GLN HG2 . 34767 1 25 . 1 . 1 3 3 GLN HG3 H 1 2.177 0.000 . . . . . . B 3 GLN HG3 . 34767 1 26 . 1 . 1 3 3 GLN HE21 H 1 6.756 0.000 . . . . . . B 3 GLN HE21 . 34767 1 27 . 1 . 1 3 3 GLN HE22 H 1 7.454 0.000 . . . . . . B 3 GLN HE22 . 34767 1 28 . 1 . 1 3 3 GLN CB C 13 27.493 0.000 . . . . . . B 3 GLN CB . 34767 1 29 . 1 . 1 3 3 GLN CG C 13 31.137 0.000 . . . . . . B 3 GLN CG . 34767 1 30 . 1 . 1 3 3 GLN N N 15 118.667 0.000 . . . . . . B 3 GLN N . 34767 1 31 . 1 . 1 3 3 GLN NE2 N 15 112.006 0.000 . . . . . . B 3 GLN NE2 . 34767 1 32 . 1 . 1 4 4 ALA H H 1 8.300 0.000 . . . . . . B 4 ALA H . 34767 1 33 . 1 . 1 4 4 ALA HA H 1 4.234 0.000 . . . . . . B 4 ALA HA . 34767 1 34 . 1 . 1 4 4 ALA HB1 H 1 1.315 0.000 . . . . . . B 4 ALA HB1 . 34767 1 35 . 1 . 1 4 4 ALA HB2 H 1 1.315 0.000 . . . . . . B 4 ALA HB2 . 34767 1 36 . 1 . 1 4 4 ALA HB3 H 1 1.315 0.000 . . . . . . B 4 ALA HB3 . 34767 1 37 . 1 . 1 4 4 ALA CB C 13 16.336 0.000 . . . . . . B 4 ALA CB . 34767 1 38 . 1 . 1 4 4 ALA N N 15 125.542 0.000 . . . . . . B 4 ALA N . 34767 1 39 . 1 . 1 5 5 LEU H H 1 8.257 0.000 . . . . . . B 5 LEU H . 34767 1 40 . 1 . 1 5 5 LEU HA H 1 4.393 0.000 . . . . . . B 5 LEU HA . 34767 1 41 . 1 . 1 5 5 LEU HB2 H 1 1.631 0.000 . . . . . . B 5 LEU HB2 . 34767 1 42 . 1 . 1 5 5 LEU HB3 H 1 1.560 0.000 . . . . . . B 5 LEU HB3 . 34767 1 43 . 1 . 1 5 5 LEU HG H 1 1.561 0.000 . . . . . . B 5 LEU HG . 34767 1 44 . 1 . 1 5 5 LEU HD11 H 1 0.632 0.000 . . . . . . B 5 LEU HD11 . 34767 1 45 . 1 . 1 5 5 LEU HD12 H 1 0.632 0.000 . . . . . . B 5 LEU HD12 . 34767 1 46 . 1 . 1 5 5 LEU HD13 H 1 0.632 0.000 . . . . . . B 5 LEU HD13 . 34767 1 47 . 1 . 1 5 5 LEU HD21 H 1 0.594 0.000 . . . . . . B 5 LEU HD21 . 34767 1 48 . 1 . 1 5 5 LEU HD22 H 1 0.594 0.000 . . . . . . B 5 LEU HD22 . 34767 1 49 . 1 . 1 5 5 LEU HD23 H 1 0.594 0.000 . . . . . . B 5 LEU HD23 . 34767 1 50 . 1 . 1 5 5 LEU CB C 13 39.841 0.000 . . . . . . B 5 LEU CB . 34767 1 51 . 1 . 1 5 5 LEU CG C 13 24.496 0.000 . . . . . . B 5 LEU CG . 34767 1 52 . 1 . 1 5 5 LEU CD1 C 13 20.949 0.000 . . . . . . B 5 LEU CD1 . 34767 1 53 . 1 . 1 5 5 LEU CD2 C 13 23.251 0.000 . . . . . . B 5 LEU CD2 . 34767 1 54 . 1 . 1 6 6 LEU H H 1 8.013 0.000 . . . . . . B 6 LEU H . 34767 1 55 . 1 . 1 6 6 LEU HA H 1 4.466 0.000 . . . . . . B 6 LEU HA . 34767 1 56 . 1 . 1 6 6 LEU HB2 H 1 1.366 0.000 . . . . . . B 6 LEU HB2 . 34767 1 57 . 1 . 1 6 6 LEU HB3 H 1 1.334 0.000 . . . . . . B 6 LEU HB3 . 34767 1 58 . 1 . 1 6 6 LEU HG H 1 1.670 0.000 . . . . . . B 6 LEU HG . 34767 1 59 . 1 . 1 6 6 LEU HD11 H 1 0.766 0.000 . . . . . . B 6 LEU HD11 . 34767 1 60 . 1 . 1 6 6 LEU HD12 H 1 0.766 0.000 . . . . . . B 6 LEU HD12 . 34767 1 61 . 1 . 1 6 6 LEU HD13 H 1 0.766 0.000 . . . . . . B 6 LEU HD13 . 34767 1 62 . 1 . 1 6 6 LEU HD21 H 1 0.792 0.000 . . . . . . B 6 LEU HD21 . 34767 1 63 . 1 . 1 6 6 LEU HD22 H 1 0.792 0.000 . . . . . . B 6 LEU HD22 . 34767 1 64 . 1 . 1 6 6 LEU HD23 H 1 0.792 0.000 . . . . . . B 6 LEU HD23 . 34767 1 65 . 1 . 1 6 6 LEU CA C 13 51.084 0.000 . . . . . . B 6 LEU CA . 34767 1 66 . 1 . 1 6 6 LEU CB C 13 37.139 0.000 . . . . . . B 6 LEU CB . 34767 1 67 . 1 . 1 6 6 LEU CD1 C 13 22.494 0.000 . . . . . . B 6 LEU CD1 . 34767 1 68 . 1 . 1 6 6 LEU CD2 C 13 20.091 0.000 . . . . . . B 6 LEU CD2 . 34767 1 69 . 1 . 1 6 6 LEU N N 15 124.720 0.000 . . . . . . B 6 LEU N . 34767 1 70 . 1 . 1 7 7 PRO HG2 H 1 1.800 0.000 . . . . . . B 7 PRO HG2 . 34767 1 71 . 1 . 1 7 7 PRO HG3 H 1 1.800 0.000 . . . . . . B 7 PRO HG3 . 34767 1 72 . 1 . 1 7 7 PRO HD2 H 1 3.624 0.000 . . . . . . B 7 PRO HD2 . 34767 1 73 . 1 . 1 7 7 PRO HD3 H 1 3.151 0.000 . . . . . . B 7 PRO HD3 . 34767 1 74 . 1 . 1 7 7 PRO CD C 13 47.839 0.000 . . . . . . B 7 PRO CD . 34767 1 75 . 1 . 1 8 8 ILE H H 1 7.640 0.000 . . . . . . B 8 ILE H . 34767 1 76 . 1 . 1 8 8 ILE HA H 1 3.502 0.000 . . . . . . B 8 ILE HA . 34767 1 77 . 1 . 1 8 8 ILE HB H 1 0.199 0.000 . . . . . . B 8 ILE HB . 34767 1 78 . 1 . 1 8 8 ILE HG12 H 1 0.552 0.000 . . . . . . B 8 ILE HG12 . 34767 1 79 . 1 . 1 8 8 ILE HG13 H 1 0.787 0.000 . . . . . . B 8 ILE HG13 . 34767 1 80 . 1 . 1 8 8 ILE HG21 H 1 0.256 0.000 . . . . . . B 8 ILE HG21 . 34767 1 81 . 1 . 1 8 8 ILE HG22 H 1 0.256 0.000 . . . . . . B 8 ILE HG22 . 34767 1 82 . 1 . 1 8 8 ILE HG23 H 1 0.256 0.000 . . . . . . B 8 ILE HG23 . 34767 1 83 . 1 . 1 8 8 ILE HD11 H 1 0.449 0.000 . . . . . . B 8 ILE HD11 . 34767 1 84 . 1 . 1 8 8 ILE HD12 H 1 0.449 0.000 . . . . . . B 8 ILE HD12 . 34767 1 85 . 1 . 1 8 8 ILE HD13 H 1 0.449 0.000 . . . . . . B 8 ILE HD13 . 34767 1 86 . 1 . 1 8 8 ILE CA C 13 60.983 0.000 . . . . . . B 8 ILE CA . 34767 1 87 . 1 . 1 8 8 ILE CB C 13 34.115 0.000 . . . . . . B 8 ILE CB . 34767 1 88 . 1 . 1 8 8 ILE CG1 C 13 26.332 0.000 . . . . . . B 8 ILE CG1 . 34767 1 89 . 1 . 1 8 8 ILE CG2 C 13 13.369 0.000 . . . . . . B 8 ILE CG2 . 34767 1 90 . 1 . 1 8 8 ILE CD1 C 13 12.329 0.000 . . . . . . B 8 ILE CD1 . 34767 1 91 . 1 . 1 8 8 ILE N N 15 123.839 0.000 . . . . . . B 8 ILE N . 34767 1 92 . 1 . 1 9 9 TRP H H 1 6.068 0.000 . . . . . . B 9 TRP H . 34767 1 93 . 1 . 1 9 9 TRP HA H 1 3.908 0.000 . . . . . . B 9 TRP HA . 34767 1 94 . 1 . 1 9 9 TRP HB2 H 1 3.037 0.000 . . . . . . B 9 TRP HB2 . 34767 1 95 . 1 . 1 9 9 TRP HB3 H 1 3.437 0.000 . . . . . . B 9 TRP HB3 . 34767 1 96 . 1 . 1 9 9 TRP HD1 H 1 7.153 0.000 . . . . . . B 9 TRP HD1 . 34767 1 97 . 1 . 1 9 9 TRP HE1 H 1 10.480 0.000 . . . . . . B 9 TRP HE1 . 34767 1 98 . 1 . 1 9 9 TRP HE3 H 1 7.334 0.000 . . . . . . B 9 TRP HE3 . 34767 1 99 . 1 . 1 9 9 TRP HZ2 H 1 7.501 0.000 . . . . . . B 9 TRP HZ2 . 34767 1 100 . 1 . 1 9 9 TRP HZ3 H 1 7.152 0.000 . . . . . . B 9 TRP HZ3 . 34767 1 101 . 1 . 1 9 9 TRP HH2 H 1 7.247 0.000 . . . . . . B 9 TRP HH2 . 34767 1 102 . 1 . 1 9 9 TRP CB C 13 24.601 0.000 . . . . . . B 9 TRP CB . 34767 1 103 . 1 . 1 9 9 TRP CD1 C 13 124.701 0.000 . . . . . . B 9 TRP CD1 . 34767 1 104 . 1 . 1 9 9 TRP CE3 C 13 117.549 0.000 . . . . . . B 9 TRP CE3 . 34767 1 105 . 1 . 1 9 9 TRP CZ2 C 13 112.426 0.000 . . . . . . B 9 TRP CZ2 . 34767 1 106 . 1 . 1 9 9 TRP CZ3 C 13 120.038 0.000 . . . . . . B 9 TRP CZ3 . 34767 1 107 . 1 . 1 9 9 TRP CH2 C 13 122.592 0.000 . . . . . . B 9 TRP CH2 . 34767 1 108 . 1 . 1 9 9 TRP N N 15 114.334 0.000 . . . . . . B 9 TRP N . 34767 1 109 . 1 . 1 10 10 THR H H 1 7.420 0.000 . . . . . . B 10 THR H . 34767 1 110 . 1 . 1 10 10 THR HA H 1 3.839 0.000 . . . . . . B 10 THR HA . 34767 1 111 . 1 . 1 10 10 THR HB H 1 3.439 0.000 . . . . . . B 10 THR HB . 34767 1 112 . 1 . 1 10 10 THR HG21 H 1 0.568 0.000 . . . . . . B 10 THR HG21 . 34767 1 113 . 1 . 1 10 10 THR HG22 H 1 0.568 0.000 . . . . . . B 10 THR HG22 . 34767 1 114 . 1 . 1 10 10 THR HG23 H 1 0.568 0.000 . . . . . . B 10 THR HG23 . 34767 1 115 . 1 . 1 10 10 THR CA C 13 62.283 0.000 . . . . . . B 10 THR CA . 34767 1 116 . 1 . 1 10 10 THR CB C 13 65.819 0.000 . . . . . . B 10 THR CB . 34767 1 117 . 1 . 1 10 10 THR CG2 C 13 18.680 0.000 . . . . . . B 10 THR CG2 . 34767 1 118 . 1 . 1 10 10 THR N N 15 121.448 0.000 . . . . . . B 10 THR N . 34767 1 119 . 1 . 1 11 11 TYR H H 1 7.400 0.000 . . . . . . B 11 TYR H . 34767 1 120 . 1 . 1 11 11 TYR HA H 1 4.411 0.000 . . . . . . B 11 TYR HA . 34767 1 121 . 1 . 1 11 11 TYR HB2 H 1 3.205 0.000 . . . . . . B 11 TYR HB2 . 34767 1 122 . 1 . 1 11 11 TYR HB3 H 1 2.676 0.000 . . . . . . B 11 TYR HB3 . 34767 1 123 . 1 . 1 11 11 TYR HD1 H 1 6.879 0.000 . . . . . . B 11 TYR HD1 . 34767 1 124 . 1 . 1 11 11 TYR HD2 H 1 6.879 0.000 . . . . . . B 11 TYR HD2 . 34767 1 125 . 1 . 1 11 11 TYR HE1 H 1 6.739 0.000 . . . . . . B 11 TYR HE1 . 34767 1 126 . 1 . 1 11 11 TYR HE2 H 1 6.739 0.000 . . . . . . B 11 TYR HE2 . 34767 1 127 . 1 . 1 11 11 TYR CB C 13 35.497 0.000 . . . . . . B 11 TYR CB . 34767 1 128 . 1 . 1 11 11 TYR CD1 C 13 130.738 0.000 . . . . . . B 11 TYR CD1 . 34767 1 129 . 1 . 1 11 11 TYR CD2 C 13 130.738 0.000 . . . . . . B 11 TYR CD2 . 34767 1 130 . 1 . 1 11 11 TYR CE1 C 13 115.856 0.000 . . . . . . B 11 TYR CE1 . 34767 1 131 . 1 . 1 11 11 TYR CE2 C 13 115.856 0.000 . . . . . . B 11 TYR CE2 . 34767 1 132 . 1 . 1 11 11 TYR N N 15 118.257 0.000 . . . . . . B 11 TYR N . 34767 1 133 . 1 . 1 12 12 THR HA H 1 3.795 0.000 . . . . . . B 12 THR HA . 34767 1 134 . 1 . 1 12 12 THR HB H 1 4.269 0.000 . . . . . . B 12 THR HB . 34767 1 135 . 1 . 1 12 12 THR HG21 H 1 0.877 0.000 . . . . . . B 12 THR HG21 . 34767 1 136 . 1 . 1 12 12 THR HG22 H 1 0.877 0.000 . . . . . . B 12 THR HG22 . 34767 1 137 . 1 . 1 12 12 THR HG23 H 1 0.877 0.000 . . . . . . B 12 THR HG23 . 34767 1 138 . 1 . 1 12 12 THR CB C 13 67.650 0.000 . . . . . . B 12 THR CB . 34767 1 139 . 1 . 1 13 13 GLN H H 1 8.694 0.000 . . . . . . B 13 GLN H . 34767 1 140 . 1 . 1 13 13 GLN HA H 1 4.063 0.000 . . . . . . B 13 GLN HA . 34767 1 141 . 1 . 1 13 13 GLN HB2 H 1 2.494 0.000 . . . . . . B 13 GLN HB2 . 34767 1 142 . 1 . 1 13 13 GLN HB3 H 1 2.220 0.000 . . . . . . B 13 GLN HB3 . 34767 1 143 . 1 . 1 13 13 GLN CB C 13 23.853 0.000 . . . . . . B 13 GLN CB . 34767 1 144 . 1 . 1 13 13 GLN N N 15 117.693 0.000 . . . . . . B 13 GLN N . 34767 1 145 . 1 . 1 14 14 NLE H H 1 8.233 0.000 . . . . . . B 14 NLE H . 34767 1 146 . 1 . 1 14 14 NLE N N 15 127.553 0.000 . . . . . . B 14 NLE N . 34767 1 147 . 1 . 1 14 14 NLE CB C 13 32.260 0.000 . . . . . . B 14 NLE CB . 34767 1 148 . 1 . 1 14 14 NLE CE C 13 13.445 0.000 . . . . . . B 14 NLE CE . 34767 1 149 . 1 . 1 14 14 NLE HA H 1 4.361 0.000 . . . . . . B 14 NLE HA . 34767 1 150 . 1 . 1 14 14 NLE HB2 H 1 1.833 0.000 . . . . . . B 14 NLE HB2 . 34767 1 151 . 1 . 1 14 14 NLE HB3 H 1 1.729 0.000 . . . . . . B 14 NLE HB3 . 34767 1 152 . 1 . 1 14 14 NLE HD2 H 1 1.233 0.000 . . . . . . B 14 NLE HD2 . 34767 1 153 . 1 . 1 14 14 NLE HD3 H 1 1.369 0.000 . . . . . . B 14 NLE HD3 . 34767 1 154 . 1 . 1 14 14 NLE HE* H 1 0.944 0.000 . . . . . . B 14 NLE HE* . 34767 1 155 . 1 . 1 14 14 NLE HG2 H 1 1.367 0.000 . . . . . . B 14 NLE HG2 . 34767 1 156 . 1 . 1 14 14 NLE HG3 H 1 1.193 0.000 . . . . . . B 14 NLE HG3 . 34767 1 157 . 1 . 1 15 15 THR H H 1 8.215 0.000 . . . . . . B 15 THR H . 34767 1 158 . 1 . 1 15 15 THR HA H 1 4.912 0.000 . . . . . . B 15 THR HA . 34767 1 159 . 1 . 1 15 15 THR HB H 1 3.981 0.000 . . . . . . B 15 THR HB . 34767 1 160 . 1 . 1 15 15 THR HG21 H 1 0.984 0.000 . . . . . . B 15 THR HG21 . 34767 1 161 . 1 . 1 15 15 THR HG22 H 1 0.984 0.000 . . . . . . B 15 THR HG22 . 34767 1 162 . 1 . 1 15 15 THR HG23 H 1 0.984 0.000 . . . . . . B 15 THR HG23 . 34767 1 163 . 1 . 1 15 15 THR CA C 13 59.442 0.000 . . . . . . B 15 THR CA . 34767 1 164 . 1 . 1 15 15 THR CB C 13 66.127 0.000 . . . . . . B 15 THR CB . 34767 1 165 . 1 . 1 15 15 THR CG2 C 13 18.399 0.000 . . . . . . B 15 THR CG2 . 34767 1 166 . 1 . 1 15 15 THR N N 15 116.906 0.000 . . . . . . B 15 THR N . 34767 1 167 . 1 . 1 16 16 VAL H H 1 9.049 0.000 . . . . . . B 16 VAL H . 34767 1 168 . 1 . 1 16 16 VAL HA H 1 4.877 0.000 . . . . . . B 16 VAL HA . 34767 1 169 . 1 . 1 16 16 VAL HB H 1 2.332 0.000 . . . . . . B 16 VAL HB . 34767 1 170 . 1 . 1 16 16 VAL HG11 H 1 0.923 0.000 . . . . . . B 16 VAL HG11 . 34767 1 171 . 1 . 1 16 16 VAL HG12 H 1 0.923 0.000 . . . . . . B 16 VAL HG12 . 34767 1 172 . 1 . 1 16 16 VAL HG13 H 1 0.923 0.000 . . . . . . B 16 VAL HG13 . 34767 1 173 . 1 . 1 16 16 VAL HG21 H 1 0.881 0.000 . . . . . . B 16 VAL HG21 . 34767 1 174 . 1 . 1 16 16 VAL HG22 H 1 0.881 0.000 . . . . . . B 16 VAL HG22 . 34767 1 175 . 1 . 1 16 16 VAL HG23 H 1 0.881 0.000 . . . . . . B 16 VAL HG23 . 34767 1 176 . 1 . 1 16 16 VAL N N 15 120.252 0.000 . . . . . . B 16 VAL N . 34767 1 177 . 1 . 1 17 17 SER H H 1 8.424 0.000 . . . . . . B 17 SER H . 34767 1 178 . 1 . 1 17 17 SER HA H 1 4.294 0.000 . . . . . . B 17 SER HA . 34767 1 179 . 1 . 1 17 17 SER HB2 H 1 4.164 0.000 . . . . . . B 17 SER HB2 . 34767 1 180 . 1 . 1 17 17 SER HB3 H 1 4.105 0.000 . . . . . . B 17 SER HB3 . 34767 1 181 . 1 . 1 17 17 SER CB C 13 61.710 0.000 . . . . . . B 17 SER CB . 34767 1 182 . 1 . 1 17 17 SER N N 15 116.291 0.000 . . . . . . B 17 SER N . 34767 1 183 . 1 . 1 18 18 ALA H H 1 9.151 0.000 . . . . . . B 18 ALA H . 34767 1 184 . 1 . 1 18 18 ALA HA H 1 4.223 0.000 . . . . . . B 18 ALA HA . 34767 1 185 . 1 . 1 18 18 ALA HB1 H 1 1.562 0.000 . . . . . . B 18 ALA HB1 . 34767 1 186 . 1 . 1 18 18 ALA HB2 H 1 1.562 0.000 . . . . . . B 18 ALA HB2 . 34767 1 187 . 1 . 1 18 18 ALA HB3 H 1 1.562 0.000 . . . . . . B 18 ALA HB3 . 34767 1 188 . 1 . 1 18 18 ALA CA C 13 49.847 0.000 . . . . . . B 18 ALA CA . 34767 1 189 . 1 . 1 18 18 ALA CB C 13 13.120 0.000 . . . . . . B 18 ALA CB . 34767 1 190 . 1 . 1 18 18 ALA N N 15 122.669 0.000 . . . . . . B 18 ALA N . 34767 1 191 . 1 . 1 19 19 PRO HA H 1 4.395 0.000 . . . . . . B 19 PRO HA . 34767 1 192 . 1 . 1 19 19 PRO HB2 H 1 1.811 0.000 . . . . . . B 19 PRO HB2 . 34767 1 193 . 1 . 1 19 19 PRO HB3 H 1 2.368 0.000 . . . . . . B 19 PRO HB3 . 34767 1 194 . 1 . 1 19 19 PRO HG2 H 1 2.137 0.000 . . . . . . B 19 PRO HG2 . 34767 1 195 . 1 . 1 19 19 PRO HG3 H 1 1.981 0.000 . . . . . . B 19 PRO HG3 . 34767 1 196 . 1 . 1 19 19 PRO HD2 H 1 3.846 0.000 . . . . . . B 19 PRO HD2 . 34767 1 197 . 1 . 1 19 19 PRO HD3 H 1 3.827 0.000 . . . . . . B 19 PRO HD3 . 34767 1 198 . 1 . 1 19 19 PRO CB C 13 28.512 0.000 . . . . . . B 19 PRO CB . 34767 1 199 . 1 . 1 19 19 PRO CG C 13 25.880 0.000 . . . . . . B 19 PRO CG . 34767 1 200 . 1 . 1 19 19 PRO CD C 13 47.609 0.000 . . . . . . B 19 PRO CD . 34767 1 201 . 1 . 1 20 20 LEU H H 1 7.174 0.000 . . . . . . B 20 LEU H . 34767 1 202 . 1 . 1 20 20 LEU HA H 1 3.904 0.000 . . . . . . B 20 LEU HA . 34767 1 203 . 1 . 1 20 20 LEU HB2 H 1 1.177 0.000 . . . . . . B 20 LEU HB2 . 34767 1 204 . 1 . 1 20 20 LEU HB3 H 1 1.241 0.000 . . . . . . B 20 LEU HB3 . 34767 1 205 . 1 . 1 20 20 LEU HG H 1 1.174 0.000 . . . . . . B 20 LEU HG . 34767 1 206 . 1 . 1 20 20 LEU HD11 H 1 0.637 0.000 . . . . . . B 20 LEU HD11 . 34767 1 207 . 1 . 1 20 20 LEU HD12 H 1 0.637 0.000 . . . . . . B 20 LEU HD12 . 34767 1 208 . 1 . 1 20 20 LEU HD13 H 1 0.637 0.000 . . . . . . B 20 LEU HD13 . 34767 1 209 . 1 . 1 20 20 LEU HD21 H 1 0.924 0.000 . . . . . . B 20 LEU HD21 . 34767 1 210 . 1 . 1 20 20 LEU HD22 H 1 0.924 0.000 . . . . . . B 20 LEU HD22 . 34767 1 211 . 1 . 1 20 20 LEU HD23 H 1 0.924 0.000 . . . . . . B 20 LEU HD23 . 34767 1 212 . 1 . 1 20 20 LEU N N 15 121.427 0.000 . . . . . . B 20 LEU N . 34767 1 213 . 1 . 1 21 21 PHE H H 1 9.052 0.000 . . . . . . B 21 PHE H . 34767 1 214 . 1 . 1 21 21 PHE HA H 1 3.551 0.000 . . . . . . B 21 PHE HA . 34767 1 215 . 1 . 1 21 21 PHE HB2 H 1 3.144 0.000 . . . . . . B 21 PHE HB2 . 34767 1 216 . 1 . 1 21 21 PHE HB3 H 1 2.925 0.000 . . . . . . B 21 PHE HB3 . 34767 1 217 . 1 . 1 21 21 PHE HD1 H 1 6.851 0.000 . . . . . . B 21 PHE HD1 . 34767 1 218 . 1 . 1 21 21 PHE HD2 H 1 6.851 0.000 . . . . . . B 21 PHE HD2 . 34767 1 219 . 1 . 1 21 21 PHE HE1 H 1 7.105 0.000 . . . . . . B 21 PHE HE1 . 34767 1 220 . 1 . 1 21 21 PHE HE2 H 1 7.105 0.000 . . . . . . B 21 PHE HE2 . 34767 1 221 . 1 . 1 21 21 PHE HZ H 1 7.101 0.000 . . . . . . B 21 PHE HZ . 34767 1 222 . 1 . 1 21 21 PHE CA C 13 60.531 0.000 . . . . . . B 21 PHE CA . 34767 1 223 . 1 . 1 21 21 PHE CB C 13 37.089 0.000 . . . . . . B 21 PHE CB . 34767 1 224 . 1 . 1 21 21 PHE CD1 C 13 128.425 0.000 . . . . . . B 21 PHE CD1 . 34767 1 225 . 1 . 1 21 21 PHE CD2 C 13 128.425 0.000 . . . . . . B 21 PHE CD2 . 34767 1 226 . 1 . 1 21 21 PHE CE1 C 13 129.289 0.000 . . . . . . B 21 PHE CE1 . 34767 1 227 . 1 . 1 21 21 PHE CE2 C 13 129.289 0.000 . . . . . . B 21 PHE CE2 . 34767 1 228 . 1 . 1 21 21 PHE CZ C 13 127.380 0.000 . . . . . . B 21 PHE CZ . 34767 1 229 . 1 . 1 21 21 PHE N N 15 121.127 0.000 . . . . . . B 21 PHE N . 34767 1 230 . 1 . 1 22 22 ALA H H 1 8.117 0.000 . . . . . . B 22 ALA H . 34767 1 231 . 1 . 1 22 22 ALA HA H 1 3.971 0.000 . . . . . . B 22 ALA HA . 34767 1 232 . 1 . 1 22 22 ALA HB1 H 1 1.510 0.000 . . . . . . B 22 ALA HB1 . 34767 1 233 . 1 . 1 22 22 ALA HB2 H 1 1.510 0.000 . . . . . . B 22 ALA HB2 . 34767 1 234 . 1 . 1 22 22 ALA HB3 H 1 1.510 0.000 . . . . . . B 22 ALA HB3 . 34767 1 235 . 1 . 1 22 22 ALA CA C 13 52.264 0.000 . . . . . . B 22 ALA CA . 34767 1 236 . 1 . 1 22 22 ALA CB C 13 15.284 0.000 . . . . . . B 22 ALA CB . 34767 1 237 . 1 . 1 22 22 ALA N N 15 117.555 0.000 . . . . . . B 22 ALA N . 34767 1 238 . 1 . 1 23 23 ALA H H 1 7.694 0.000 . . . . . . B 23 ALA H . 34767 1 239 . 1 . 1 23 23 ALA HA H 1 4.043 0.000 . . . . . . B 23 ALA HA . 34767 1 240 . 1 . 1 23 23 ALA HB1 H 1 1.356 0.000 . . . . . . B 23 ALA HB1 . 34767 1 241 . 1 . 1 23 23 ALA HB2 H 1 1.356 0.000 . . . . . . B 23 ALA HB2 . 34767 1 242 . 1 . 1 23 23 ALA HB3 H 1 1.356 0.000 . . . . . . B 23 ALA HB3 . 34767 1 243 . 1 . 1 23 23 ALA CA C 13 52.236 0.000 . . . . . . B 23 ALA CA . 34767 1 244 . 1 . 1 23 23 ALA CB C 13 15.412 0.000 . . . . . . B 23 ALA CB . 34767 1 245 . 1 . 1 23 23 ALA N N 15 122.395 0.000 . . . . . . B 23 ALA N . 34767 1 246 . 1 . 1 24 24 LEU H H 1 8.522 0.000 . . . . . . B 24 LEU H . 34767 1 247 . 1 . 1 24 24 LEU HA H 1 3.797 0.000 . . . . . . B 24 LEU HA . 34767 1 248 . 1 . 1 24 24 LEU HB2 H 1 1.783 0.000 . . . . . . B 24 LEU HB2 . 34767 1 249 . 1 . 1 24 24 LEU HB3 H 1 0.875 0.000 . . . . . . B 24 LEU HB3 . 34767 1 250 . 1 . 1 24 24 LEU HG H 1 1.485 0.000 . . . . . . B 24 LEU HG . 34767 1 251 . 1 . 1 24 24 LEU HD11 H 1 0.453 0.000 . . . . . . B 24 LEU HD11 . 34767 1 252 . 1 . 1 24 24 LEU HD12 H 1 0.453 0.000 . . . . . . B 24 LEU HD12 . 34767 1 253 . 1 . 1 24 24 LEU HD13 H 1 0.453 0.000 . . . . . . B 24 LEU HD13 . 34767 1 254 . 1 . 1 24 24 LEU HD21 H 1 0.228 0.000 . . . . . . B 24 LEU HD21 . 34767 1 255 . 1 . 1 24 24 LEU HD22 H 1 0.228 0.000 . . . . . . B 24 LEU HD22 . 34767 1 256 . 1 . 1 24 24 LEU HD23 H 1 0.228 0.000 . . . . . . B 24 LEU HD23 . 34767 1 257 . 1 . 1 24 24 LEU CB C 13 39.431 0.000 . . . . . . B 24 LEU CB . 34767 1 258 . 1 . 1 24 24 LEU CG C 13 28.578 0.000 . . . . . . B 24 LEU CG . 34767 1 259 . 1 . 1 24 24 LEU CD1 C 13 21.336 0.000 . . . . . . B 24 LEU CD1 . 34767 1 260 . 1 . 1 24 24 LEU CD2 C 13 23.314 0.000 . . . . . . B 24 LEU CD2 . 34767 1 261 . 1 . 1 24 24 LEU N N 15 120.949 0.000 . . . . . . B 24 LEU N . 34767 1 262 . 1 . 1 25 25 VAL H H 1 8.287 0.000 . . . . . . B 25 VAL H . 34767 1 263 . 1 . 1 25 25 VAL HA H 1 3.015 0.000 . . . . . . B 25 VAL HA . 34767 1 264 . 1 . 1 25 25 VAL HB H 1 1.852 0.000 . . . . . . B 25 VAL HB . 34767 1 265 . 1 . 1 25 25 VAL HG11 H 1 0.790 0.000 . . . . . . B 25 VAL HG11 . 34767 1 266 . 1 . 1 25 25 VAL HG12 H 1 0.790 0.000 . . . . . . B 25 VAL HG12 . 34767 1 267 . 1 . 1 25 25 VAL HG13 H 1 0.790 0.000 . . . . . . B 25 VAL HG13 . 34767 1 268 . 1 . 1 25 25 VAL HG21 H 1 0.454 0.000 . . . . . . B 25 VAL HG21 . 34767 1 269 . 1 . 1 25 25 VAL HG22 H 1 0.454 0.000 . . . . . . B 25 VAL HG22 . 34767 1 270 . 1 . 1 25 25 VAL HG23 H 1 0.454 0.000 . . . . . . B 25 VAL HG23 . 34767 1 271 . 1 . 1 25 25 VAL CA C 13 64.335 0.000 . . . . . . B 25 VAL CA . 34767 1 272 . 1 . 1 25 25 VAL CB C 13 28.976 0.000 . . . . . . B 25 VAL CB . 34767 1 273 . 1 . 1 25 25 VAL CG1 C 13 18.977 0.000 . . . . . . B 25 VAL CG1 . 34767 1 274 . 1 . 1 25 25 VAL CG2 C 13 22.045 0.000 . . . . . . B 25 VAL CG2 . 34767 1 275 . 1 . 1 25 25 VAL N N 15 120.204 0.000 . . . . . . B 25 VAL N . 34767 1 276 . 1 . 1 26 26 ALA H H 1 7.993 0.000 . . . . . . B 26 ALA H . 34767 1 277 . 1 . 1 26 26 ALA HA H 1 3.983 0.000 . . . . . . B 26 ALA HA . 34767 1 278 . 1 . 1 26 26 ALA HB1 H 1 1.385 0.000 . . . . . . B 26 ALA HB1 . 34767 1 279 . 1 . 1 26 26 ALA HB2 H 1 1.385 0.000 . . . . . . B 26 ALA HB2 . 34767 1 280 . 1 . 1 26 26 ALA HB3 H 1 1.385 0.000 . . . . . . B 26 ALA HB3 . 34767 1 281 . 1 . 1 26 26 ALA CA C 13 52.432 0.000 . . . . . . B 26 ALA CA . 34767 1 282 . 1 . 1 26 26 ALA CB C 13 15.315 0.000 . . . . . . B 26 ALA CB . 34767 1 283 . 1 . 1 26 26 ALA N N 15 122.296 0.000 . . . . . . B 26 ALA N . 34767 1 284 . 1 . 1 27 27 ALA H H 1 7.516 0.000 . . . . . . B 27 ALA H . 34767 1 285 . 1 . 1 27 27 ALA HA H 1 3.966 0.000 . . . . . . B 27 ALA HA . 34767 1 286 . 1 . 1 27 27 ALA HB1 H 1 0.669 0.000 . . . . . . B 27 ALA HB1 . 34767 1 287 . 1 . 1 27 27 ALA HB2 H 1 0.669 0.000 . . . . . . B 27 ALA HB2 . 34767 1 288 . 1 . 1 27 27 ALA HB3 H 1 0.669 0.000 . . . . . . B 27 ALA HB3 . 34767 1 289 . 1 . 1 27 27 ALA CA C 13 51.574 0.000 . . . . . . B 27 ALA CA . 34767 1 290 . 1 . 1 27 27 ALA CB C 13 16.710 0.000 . . . . . . B 27 ALA CB . 34767 1 291 . 1 . 1 27 27 ALA N N 15 117.367 0.000 . . . . . . B 27 ALA N . 34767 1 292 . 1 . 1 28 28 TYR H H 1 8.370 0.000 . . . . . . B 28 TYR H . 34767 1 293 . 1 . 1 28 28 TYR HA H 1 4.876 0.000 . . . . . . B 28 TYR HA . 34767 1 294 . 1 . 1 28 28 TYR HB2 H 1 2.690 0.000 . . . . . . B 28 TYR HB2 . 34767 1 295 . 1 . 1 28 28 TYR HB3 H 1 3.199 0.000 . . . . . . B 28 TYR HB3 . 34767 1 296 . 1 . 1 28 28 TYR HD1 H 1 7.097 0.000 . . . . . . B 28 TYR HD1 . 34767 1 297 . 1 . 1 28 28 TYR HD2 H 1 7.097 0.000 . . . . . . B 28 TYR HD2 . 34767 1 298 . 1 . 1 28 28 TYR HE1 H 1 6.667 0.000 . . . . . . B 28 TYR HE1 . 34767 1 299 . 1 . 1 28 28 TYR HE2 H 1 6.667 0.000 . . . . . . B 28 TYR HE2 . 34767 1 300 . 1 . 1 28 28 TYR CB C 13 37.938 0.000 . . . . . . B 28 TYR CB . 34767 1 301 . 1 . 1 28 28 TYR CD1 C 13 130.499 0.000 . . . . . . B 28 TYR CD1 . 34767 1 302 . 1 . 1 28 28 TYR CD2 C 13 130.499 0.000 . . . . . . B 28 TYR CD2 . 34767 1 303 . 1 . 1 28 28 TYR CE1 C 13 115.273 0.000 . . . . . . B 28 TYR CE1 . 34767 1 304 . 1 . 1 28 28 TYR CE2 C 13 115.273 0.000 . . . . . . B 28 TYR CE2 . 34767 1 305 . 1 . 1 28 28 TYR N N 15 113.295 0.000 . . . . . . B 28 TYR N . 34767 1 306 . 1 . 1 29 29 GLY H H 1 8.191 0.000 . . . . . . B 29 GLY H . 34767 1 307 . 1 . 1 29 29 GLY HA2 H 1 4.016 0.000 . . . . . . B 29 GLY HA2 . 34767 1 308 . 1 . 1 29 29 GLY HA3 H 1 4.552 0.000 . . . . . . B 29 GLY HA3 . 34767 1 309 . 1 . 1 29 29 GLY CA C 13 41.875 0.000 . . . . . . B 29 GLY CA . 34767 1 310 . 1 . 1 29 29 GLY N N 15 110.869 0.000 . . . . . . B 29 GLY N . 34767 1 311 . 1 . 1 30 30 ILE H H 1 8.623 0.000 . . . . . . B 30 ILE H . 34767 1 312 . 1 . 1 30 30 ILE HA H 1 4.050 0.000 . . . . . . B 30 ILE HA . 34767 1 313 . 1 . 1 30 30 ILE HB H 1 1.853 0.000 . . . . . . B 30 ILE HB . 34767 1 314 . 1 . 1 30 30 ILE HG21 H 1 0.833 0.000 . . . . . . B 30 ILE HG21 . 34767 1 315 . 1 . 1 30 30 ILE HG22 H 1 0.833 0.000 . . . . . . B 30 ILE HG22 . 34767 1 316 . 1 . 1 30 30 ILE HG23 H 1 0.833 0.000 . . . . . . B 30 ILE HG23 . 34767 1 317 . 1 . 1 30 30 ILE HD11 H 1 0.990 0.000 . . . . . . B 30 ILE HD11 . 34767 1 318 . 1 . 1 30 30 ILE HD12 H 1 0.990 0.000 . . . . . . B 30 ILE HD12 . 34767 1 319 . 1 . 1 30 30 ILE HD13 H 1 0.990 0.000 . . . . . . B 30 ILE HD13 . 34767 1 320 . 1 . 1 30 30 ILE CA C 13 58.611 0.000 . . . . . . B 30 ILE CA . 34767 1 321 . 1 . 1 30 30 ILE CB C 13 35.828 0.000 . . . . . . B 30 ILE CB . 34767 1 322 . 1 . 1 30 30 ILE CG2 C 13 15.401 0.000 . . . . . . B 30 ILE CG2 . 34767 1 323 . 1 . 1 30 30 ILE CD1 C 13 11.404 0.000 . . . . . . B 30 ILE CD1 . 34767 1 324 . 1 . 1 30 30 ILE N N 15 120.286 0.000 . . . . . . B 30 ILE N . 34767 1 325 . 1 . 1 31 31 TYR H H 1 8.317 0.000 . . . . . . B 31 TYR H . 34767 1 326 . 1 . 1 31 31 TYR HA H 1 4.270 0.000 . . . . . . B 31 TYR HA . 34767 1 327 . 1 . 1 31 31 TYR HB2 H 1 3.121 0.000 . . . . . . B 31 TYR HB2 . 34767 1 328 . 1 . 1 31 31 TYR HB3 H 1 3.097 0.000 . . . . . . B 31 TYR HB3 . 34767 1 329 . 1 . 1 31 31 TYR HD1 H 1 7.188 0.000 . . . . . . B 31 TYR HD1 . 34767 1 330 . 1 . 1 31 31 TYR HD2 H 1 7.188 0.000 . . . . . . B 31 TYR HD2 . 34767 1 331 . 1 . 1 31 31 TYR HE1 H 1 6.853 0.000 . . . . . . B 31 TYR HE1 . 34767 1 332 . 1 . 1 31 31 TYR HE2 H 1 6.853 0.000 . . . . . . B 31 TYR HE2 . 34767 1 333 . 1 . 1 31 31 TYR CA C 13 58.949 0.000 . . . . . . B 31 TYR CA . 34767 1 334 . 1 . 1 31 31 TYR CB C 13 34.535 0.000 . . . . . . B 31 TYR CB . 34767 1 335 . 1 . 1 31 31 TYR CD1 C 13 130.478 0.000 . . . . . . B 31 TYR CD1 . 34767 1 336 . 1 . 1 31 31 TYR CD2 C 13 130.478 0.000 . . . . . . B 31 TYR CD2 . 34767 1 337 . 1 . 1 31 31 TYR CE1 C 13 115.089 0.000 . . . . . . B 31 TYR CE1 . 34767 1 338 . 1 . 1 31 31 TYR CE2 C 13 115.089 0.000 . . . . . . B 31 TYR CE2 . 34767 1 339 . 1 . 1 31 31 TYR N N 15 125.392 0.000 . . . . . . B 31 TYR N . 34767 1 340 . 1 . 1 32 32 ALA H H 1 8.569 0.000 . . . . . . B 32 ALA H . 34767 1 341 . 1 . 1 32 32 ALA HA H 1 4.067 0.000 . . . . . . B 32 ALA HA . 34767 1 342 . 1 . 1 32 32 ALA HB1 H 1 1.534 0.000 . . . . . . B 32 ALA HB1 . 34767 1 343 . 1 . 1 32 32 ALA HB2 H 1 1.534 0.000 . . . . . . B 32 ALA HB2 . 34767 1 344 . 1 . 1 32 32 ALA HB3 H 1 1.534 0.000 . . . . . . B 32 ALA HB3 . 34767 1 345 . 1 . 1 32 32 ALA CB C 13 16.054 0.000 . . . . . . B 32 ALA CB . 34767 1 346 . 1 . 1 32 32 ALA N N 15 123.596 0.000 . . . . . . B 32 ALA N . 34767 1 347 . 1 . 1 33 33 VAL H H 1 7.588 0.000 . . . . . . B 33 VAL H . 34767 1 348 . 1 . 1 33 33 VAL HA H 1 3.512 0.000 . . . . . . B 33 VAL HA . 34767 1 349 . 1 . 1 33 33 VAL HB H 1 1.938 0.000 . . . . . . B 33 VAL HB . 34767 1 350 . 1 . 1 33 33 VAL HG11 H 1 0.711 0.000 . . . . . . B 33 VAL HG11 . 34767 1 351 . 1 . 1 33 33 VAL HG12 H 1 0.711 0.000 . . . . . . B 33 VAL HG12 . 34767 1 352 . 1 . 1 33 33 VAL HG13 H 1 0.711 0.000 . . . . . . B 33 VAL HG13 . 34767 1 353 . 1 . 1 33 33 VAL HG21 H 1 0.575 0.000 . . . . . . B 33 VAL HG21 . 34767 1 354 . 1 . 1 33 33 VAL HG22 H 1 0.575 0.000 . . . . . . B 33 VAL HG22 . 34767 1 355 . 1 . 1 33 33 VAL HG23 H 1 0.575 0.000 . . . . . . B 33 VAL HG23 . 34767 1 356 . 1 . 1 33 33 VAL CA C 13 64.603 0.000 . . . . . . B 33 VAL CA . 34767 1 357 . 1 . 1 33 33 VAL CB C 13 29.857 0.000 . . . . . . B 33 VAL CB . 34767 1 358 . 1 . 1 33 33 VAL CG1 C 13 21.479 0.000 . . . . . . B 33 VAL CG1 . 34767 1 359 . 1 . 1 33 33 VAL CG2 C 13 19.317 0.000 . . . . . . B 33 VAL CG2 . 34767 1 360 . 1 . 1 33 33 VAL N N 15 116.553 0.000 . . . . . . B 33 VAL N . 34767 1 361 . 1 . 1 34 34 THR H H 1 8.086 0.000 . . . . . . B 34 THR H . 34767 1 362 . 1 . 1 34 34 THR HA H 1 4.120 0.000 . . . . . . B 34 THR HA . 34767 1 363 . 1 . 1 34 34 THR HB H 1 4.327 0.000 . . . . . . B 34 THR HB . 34767 1 364 . 1 . 1 34 34 THR HG21 H 1 1.292 0.000 . . . . . . B 34 THR HG21 . 34767 1 365 . 1 . 1 34 34 THR HG22 H 1 1.292 0.000 . . . . . . B 34 THR HG22 . 34767 1 366 . 1 . 1 34 34 THR HG23 H 1 1.292 0.000 . . . . . . B 34 THR HG23 . 34767 1 367 . 1 . 1 34 34 THR CA C 13 63.604 0.000 . . . . . . B 34 THR CA . 34767 1 368 . 1 . 1 34 34 THR CB C 13 66.309 0.000 . . . . . . B 34 THR CB . 34767 1 369 . 1 . 1 34 34 THR CG2 C 13 18.448 0.000 . . . . . . B 34 THR CG2 . 34767 1 370 . 1 . 1 34 34 THR N N 15 113.134 0.000 . . . . . . B 34 THR N . 34767 1 371 . 1 . 1 35 35 ARG H H 1 8.489 0.000 . . . . . . B 35 ARG H . 34767 1 372 . 1 . 1 35 35 ARG HA H 1 3.943 0.000 . . . . . . B 35 ARG HA . 34767 1 373 . 1 . 1 35 35 ARG HB2 H 1 1.358 0.000 . . . . . . B 35 ARG HB2 . 34767 1 374 . 1 . 1 35 35 ARG HB3 H 1 1.728 0.000 . . . . . . B 35 ARG HB3 . 34767 1 375 . 1 . 1 35 35 ARG HG2 H 1 1.228 0.000 . . . . . . B 35 ARG HG2 . 34767 1 376 . 1 . 1 35 35 ARG HG3 H 1 1.351 0.000 . . . . . . B 35 ARG HG3 . 34767 1 377 . 1 . 1 35 35 ARG HD2 H 1 2.932 0.000 . . . . . . B 35 ARG HD2 . 34767 1 378 . 1 . 1 35 35 ARG HD3 H 1 2.821 0.000 . . . . . . B 35 ARG HD3 . 34767 1 379 . 1 . 1 35 35 ARG HE H 1 7.001 0.000 . . . . . . B 35 ARG HE . 34767 1 380 . 1 . 1 35 35 ARG CA C 13 56.485 0.000 . . . . . . B 35 ARG CA . 34767 1 381 . 1 . 1 35 35 ARG CB C 13 28.615 0.000 . . . . . . B 35 ARG CB . 34767 1 382 . 1 . 1 35 35 ARG CG C 13 24.192 0.000 . . . . . . B 35 ARG CG . 34767 1 383 . 1 . 1 35 35 ARG CD C 13 40.731 0.000 . . . . . . B 35 ARG CD . 34767 1 384 . 1 . 1 35 35 ARG N N 15 126.186 0.000 . . . . . . B 35 ARG N . 34767 1 385 . 1 . 1 36 36 TYR H H 1 7.747 0.000 . . . . . . B 36 TYR H . 34767 1 386 . 1 . 1 36 36 TYR HA H 1 4.393 0.000 . . . . . . B 36 TYR HA . 34767 1 387 . 1 . 1 36 36 TYR HB2 H 1 3.316 0.000 . . . . . . B 36 TYR HB2 . 34767 1 388 . 1 . 1 36 36 TYR HB3 H 1 2.678 0.000 . . . . . . B 36 TYR HB3 . 34767 1 389 . 1 . 1 36 36 TYR HD1 H 1 7.553 0.000 . . . . . . B 36 TYR HD1 . 34767 1 390 . 1 . 1 36 36 TYR HD2 H 1 7.553 0.000 . . . . . . B 36 TYR HD2 . 34767 1 391 . 1 . 1 36 36 TYR HE1 H 1 6.851 0.000 . . . . . . B 36 TYR HE1 . 34767 1 392 . 1 . 1 36 36 TYR HE2 H 1 6.851 0.000 . . . . . . B 36 TYR HE2 . 34767 1 393 . 1 . 1 36 36 TYR CB C 13 35.433 0.000 . . . . . . B 36 TYR CB . 34767 1 394 . 1 . 1 36 36 TYR CD1 C 13 130.968 0.000 . . . . . . B 36 TYR CD1 . 34767 1 395 . 1 . 1 36 36 TYR CD2 C 13 130.968 0.000 . . . . . . B 36 TYR CD2 . 34767 1 396 . 1 . 1 36 36 TYR CE1 C 13 115.721 0.000 . . . . . . B 36 TYR CE1 . 34767 1 397 . 1 . 1 36 36 TYR CE2 C 13 115.721 0.000 . . . . . . B 36 TYR CE2 . 34767 1 398 . 1 . 1 37 37 GLY H H 1 8.064 0.000 . . . . . . B 37 GLY H . 34767 1 399 . 1 . 1 37 37 GLY HA2 H 1 3.912 0.000 . . . . . . B 37 GLY HA2 . 34767 1 400 . 1 . 1 37 37 GLY HA3 H 1 3.852 0.000 . . . . . . B 37 GLY HA3 . 34767 1 401 . 1 . 1 37 37 GLY CA C 13 44.632 0.000 . . . . . . B 37 GLY CA . 34767 1 402 . 1 . 1 37 37 GLY N N 15 109.547 0.000 . . . . . . B 37 GLY N . 34767 1 403 . 1 . 1 38 38 ILE H H 1 7.415 0.000 . . . . . . B 38 ILE H . 34767 1 404 . 1 . 1 38 38 ILE HA H 1 4.395 0.000 . . . . . . B 38 ILE HA . 34767 1 405 . 1 . 1 38 38 ILE HB H 1 1.801 0.000 . . . . . . B 38 ILE HB . 34767 1 406 . 1 . 1 38 38 ILE HG21 H 1 0.906 0.000 . . . . . . B 38 ILE HG21 . 34767 1 407 . 1 . 1 38 38 ILE HG22 H 1 0.906 0.000 . . . . . . B 38 ILE HG22 . 34767 1 408 . 1 . 1 38 38 ILE HG23 H 1 0.906 0.000 . . . . . . B 38 ILE HG23 . 34767 1 409 . 1 . 1 38 38 ILE HD11 H 1 0.905 0.000 . . . . . . B 38 ILE HD11 . 34767 1 410 . 1 . 1 38 38 ILE HD12 H 1 0.905 0.000 . . . . . . B 38 ILE HD12 . 34767 1 411 . 1 . 1 38 38 ILE HD13 H 1 0.905 0.000 . . . . . . B 38 ILE HD13 . 34767 1 412 . 1 . 1 39 39 LYS H H 1 8.787 0.000 . . . . . . B 39 LYS H . 34767 1 413 . 1 . 1 39 39 LYS HA H 1 4.644 0.000 . . . . . . B 39 LYS HA . 34767 1 414 . 1 . 1 39 39 LYS HB2 H 1 1.357 0.000 . . . . . . B 39 LYS HB2 . 34767 1 415 . 1 . 1 39 39 LYS HB3 H 1 1.356 0.000 . . . . . . B 39 LYS HB3 . 34767 1 416 . 1 . 1 39 39 LYS HG2 H 1 1.721 0.000 . . . . . . B 39 LYS HG2 . 34767 1 417 . 1 . 1 39 39 LYS HG3 H 1 1.722 0.000 . . . . . . B 39 LYS HG3 . 34767 1 418 . 1 . 1 39 39 LYS HD2 H 1 1.539 0.000 . . . . . . B 39 LYS HD2 . 34767 1 419 . 1 . 1 39 39 LYS HD3 H 1 1.627 0.000 . . . . . . B 39 LYS HD3 . 34767 1 420 . 1 . 1 39 39 LYS HE2 H 1 2.925 0.000 . . . . . . B 39 LYS HE2 . 34767 1 421 . 1 . 1 39 39 LYS HE3 H 1 2.926 0.000 . . . . . . B 39 LYS HE3 . 34767 1 422 . 1 . 1 39 39 LYS CA C 13 51.885 0.000 . . . . . . B 39 LYS CA . 34767 1 423 . 1 . 1 39 39 LYS CE C 13 39.543 0.000 . . . . . . B 39 LYS CE . 34767 1 424 . 1 . 1 39 39 LYS N N 15 126.612 0.000 . . . . . . B 39 LYS N . 34767 1 425 . 1 . 1 40 40 LYS H H 1 8.072 0.000 . . . . . . B 40 LYS H . 34767 1 426 . 1 . 1 40 40 LYS HA H 1 4.213 0.000 . . . . . . B 40 LYS HA . 34767 1 427 . 1 . 1 40 40 LYS HB2 H 1 0.104 0.000 . . . . . . B 40 LYS HB2 . 34767 1 428 . 1 . 1 40 40 LYS HB3 H 1 1.097 0.000 . . . . . . B 40 LYS HB3 . 34767 1 429 . 1 . 1 40 40 LYS HG2 H 1 1.191 0.000 . . . . . . B 40 LYS HG2 . 34767 1 430 . 1 . 1 40 40 LYS HG3 H 1 0.722 0.000 . . . . . . B 40 LYS HG3 . 34767 1 431 . 1 . 1 40 40 LYS HD2 H 1 1.257 0.000 . . . . . . B 40 LYS HD2 . 34767 1 432 . 1 . 1 40 40 LYS HD3 H 1 1.387 0.000 . . . . . . B 40 LYS HD3 . 34767 1 433 . 1 . 1 40 40 LYS HE2 H 1 2.649 0.000 . . . . . . B 40 LYS HE2 . 34767 1 434 . 1 . 1 40 40 LYS HE3 H 1 2.649 0.000 . . . . . . B 40 LYS HE3 . 34767 1 435 . 1 . 1 40 40 LYS CA C 13 52.579 0.000 . . . . . . B 40 LYS CA . 34767 1 436 . 1 . 1 40 40 LYS CB C 13 30.123 0.000 . . . . . . B 40 LYS CB . 34767 1 437 . 1 . 1 40 40 LYS CG C 13 21.534 0.000 . . . . . . B 40 LYS CG . 34767 1 438 . 1 . 1 40 40 LYS CD C 13 26.778 0.000 . . . . . . B 40 LYS CD . 34767 1 439 . 1 . 1 40 40 LYS N N 15 121.946 0.000 . . . . . . B 40 LYS N . 34767 1 440 . 1 . 1 41 41 ALA H H 1 8.680 0.000 . . . . . . B 41 ALA H . 34767 1 441 . 1 . 1 41 41 ALA HA H 1 3.928 0.000 . . . . . . B 41 ALA HA . 34767 1 442 . 1 . 1 41 41 ALA HB1 H 1 1.207 0.000 . . . . . . B 41 ALA HB1 . 34767 1 443 . 1 . 1 41 41 ALA HB2 H 1 1.207 0.000 . . . . . . B 41 ALA HB2 . 34767 1 444 . 1 . 1 41 41 ALA HB3 H 1 1.207 0.000 . . . . . . B 41 ALA HB3 . 34767 1 445 . 1 . 1 41 41 ALA CA C 13 50.105 0.000 . . . . . . B 41 ALA CA . 34767 1 446 . 1 . 1 41 41 ALA CB C 13 16.654 0.000 . . . . . . B 41 ALA CB . 34767 1 447 . 1 . 1 42 42 ARG H H 1 8.519 0.000 . . . . . . B 42 ARG H . 34767 1 448 . 1 . 1 42 42 ARG HA H 1 4.317 0.000 . . . . . . B 42 ARG HA . 34767 1 449 . 1 . 1 42 42 ARG HB2 H 1 1.841 0.000 . . . . . . B 42 ARG HB2 . 34767 1 450 . 1 . 1 42 42 ARG HB3 H 1 1.932 0.000 . . . . . . B 42 ARG HB3 . 34767 1 451 . 1 . 1 42 42 ARG HD2 H 1 3.213 0.000 . . . . . . B 42 ARG HD2 . 34767 1 452 . 1 . 1 42 42 ARG HD3 H 1 3.173 0.000 . . . . . . B 42 ARG HD3 . 34767 1 453 . 1 . 1 42 42 ARG HE H 1 7.354 0.000 . . . . . . B 42 ARG HE . 34767 1 454 . 1 . 1 42 42 ARG CB C 13 28.257 0.000 . . . . . . B 42 ARG CB . 34767 1 455 . 1 . 1 42 42 ARG CD C 13 40.612 0.000 . . . . . . B 42 ARG CD . 34767 1 456 . 1 . 1 43 43 THR H H 1 8.185 0.000 . . . . . . B 43 THR H . 34767 1 457 . 1 . 1 43 43 THR HA H 1 4.288 0.000 . . . . . . B 43 THR HA . 34767 1 458 . 1 . 1 43 43 THR HB H 1 4.120 0.000 . . . . . . B 43 THR HB . 34767 1 459 . 1 . 1 43 43 THR HG21 H 1 1.175 0.000 . . . . . . B 43 THR HG21 . 34767 1 460 . 1 . 1 43 43 THR HG22 H 1 1.175 0.000 . . . . . . B 43 THR HG22 . 34767 1 461 . 1 . 1 43 43 THR HG23 H 1 1.175 0.000 . . . . . . B 43 THR HG23 . 34767 1 462 . 1 . 1 43 43 THR CA C 13 59.053 0.000 . . . . . . B 43 THR CA . 34767 1 463 . 1 . 1 43 43 THR CB C 13 67.473 0.000 . . . . . . B 43 THR CB . 34767 1 464 . 1 . 1 43 43 THR CG2 C 13 19.151 0.000 . . . . . . B 43 THR CG2 . 34767 1 465 . 1 . 1 43 43 THR N N 15 116.591 0.000 . . . . . . B 43 THR N . 34767 1 466 . 1 . 1 44 44 ARG H H 1 8.468 0.000 . . . . . . B 44 ARG H . 34767 1 467 . 1 . 1 44 44 ARG HA H 1 4.262 0.000 . . . . . . B 44 ARG HA . 34767 1 468 . 1 . 1 44 44 ARG HB2 H 1 1.683 0.000 . . . . . . B 44 ARG HB2 . 34767 1 469 . 1 . 1 44 44 ARG HB3 H 1 1.747 0.000 . . . . . . B 44 ARG HB3 . 34767 1 470 . 1 . 1 44 44 ARG HG2 H 1 1.562 0.000 . . . . . . B 44 ARG HG2 . 34767 1 471 . 1 . 1 44 44 ARG HG3 H 1 1.443 0.000 . . . . . . B 44 ARG HG3 . 34767 1 472 . 1 . 1 44 44 ARG HD2 H 1 3.143 0.000 . . . . . . B 44 ARG HD2 . 34767 1 473 . 1 . 1 44 44 ARG HD3 H 1 3.143 0.000 . . . . . . B 44 ARG HD3 . 34767 1 474 . 1 . 1 44 44 ARG HE H 1 7.638 0.000 . . . . . . B 44 ARG HE . 34767 1 475 . 1 . 1 44 44 ARG CA C 13 53.622 0.000 . . . . . . B 44 ARG CA . 34767 1 476 . 1 . 1 44 44 ARG CG C 13 18.451 0.000 . . . . . . B 44 ARG CG . 34767 1 477 . 1 . 1 44 44 ARG N N 15 124.424 0.000 . . . . . . B 44 ARG N . 34767 1 478 . 1 . 1 45 45 ASN H H 1 8.478 0.000 . . . . . . B 45 ASN H . 34767 1 479 . 1 . 1 45 45 ASN HA H 1 4.659 0.000 . . . . . . B 45 ASN HA . 34767 1 480 . 1 . 1 45 45 ASN HB2 H 1 2.724 0.000 . . . . . . B 45 ASN HB2 . 34767 1 481 . 1 . 1 45 45 ASN HB3 H 1 2.859 0.000 . . . . . . B 45 ASN HB3 . 34767 1 482 . 1 . 1 45 45 ASN HD21 H 1 7.593 0.000 . . . . . . B 45 ASN HD21 . 34767 1 483 . 1 . 1 45 45 ASN HD22 H 1 6.979 0.000 . . . . . . B 45 ASN HD22 . 34767 1 484 . 1 . 1 45 45 ASN CA C 13 50.028 0.000 . . . . . . B 45 ASN CA . 34767 1 485 . 1 . 1 45 45 ASN CB C 13 36.222 0.000 . . . . . . B 45 ASN CB . 34767 1 486 . 1 . 1 45 45 ASN N N 15 121.417 0.000 . . . . . . B 45 ASN N . 34767 1 487 . 1 . 1 45 45 ASN ND2 N 15 112.222 0.000 . . . . . . B 45 ASN ND2 . 34767 1 488 . 1 . 1 46 46 ASP H H 1 8.277 0.000 . . . . . . B 46 ASP H . 34767 1 489 . 1 . 1 46 46 ASP HA H 1 4.440 0.000 . . . . . . B 46 ASP HA . 34767 1 490 . 1 . 1 46 46 ASP HB2 H 1 1.238 0.000 . . . . . . B 46 ASP HB2 . 34767 1 491 . 1 . 1 46 46 ASP HB3 H 1 2.506 0.000 . . . . . . B 46 ASP HB3 . 34767 1 492 . 1 . 1 46 46 ASP CA C 13 51.762 0.000 . . . . . . B 46 ASP CA . 34767 1 493 . 1 . 1 46 46 ASP CB C 13 38.117 0.000 . . . . . . B 46 ASP CB . 34767 1 494 . 1 . 1 46 46 ASP N N 15 123.690 0.000 . . . . . . B 46 ASP N . 34767 1 495 . 1 . 1 47 47 SER H H 1 7.841 0.000 . . . . . . B 47 SER H . 34767 1 496 . 1 . 1 47 47 SER HA H 1 4.522 0.000 . . . . . . B 47 SER HA . 34767 1 497 . 1 . 1 47 47 SER HB2 H 1 3.998 0.000 . . . . . . B 47 SER HB2 . 34767 1 498 . 1 . 1 47 47 SER HB3 H 1 4.322 0.000 . . . . . . B 47 SER HB3 . 34767 1 499 . 1 . 1 47 47 SER CA C 13 54.843 0.000 . . . . . . B 47 SER CA . 34767 1 500 . 1 . 1 47 47 SER CB C 13 60.198 0.000 . . . . . . B 47 SER CB . 34767 1 501 . 1 . 1 47 47 SER N N 15 112.684 0.000 . . . . . . B 47 SER N . 34767 1 502 . 1 . 1 48 48 HIS HA H 1 4.382 0.000 . . . . . . B 48 HIS HA . 34767 1 503 . 1 . 1 48 48 HIS HB2 H 1 3.426 0.000 . . . . . . B 48 HIS HB2 . 34767 1 504 . 1 . 1 48 48 HIS HB3 H 1 3.087 0.000 . . . . . . B 48 HIS HB3 . 34767 1 505 . 1 . 1 48 48 HIS HD2 H 1 7.352 0.000 . . . . . . B 48 HIS HD2 . 34767 1 506 . 1 . 1 48 48 HIS HE1 H 1 8.283 0.000 . . . . . . B 48 HIS HE1 . 34767 1 507 . 1 . 1 48 48 HIS CA C 13 51.184 0.000 . . . . . . B 48 HIS CA . 34767 1 508 . 1 . 1 48 48 HIS CB C 13 27.018 0.000 . . . . . . B 48 HIS CB . 34767 1 509 . 1 . 1 48 48 HIS CD2 C 13 118.856 0.000 . . . . . . B 48 HIS CD2 . 34767 1 510 . 1 . 1 48 48 HIS CE1 C 13 134.583 0.000 . . . . . . B 48 HIS CE1 . 34767 1 511 . 1 . 1 49 49 GLN H H 1 8.294 0.000 . . . . . . B 49 GLN H . 34767 1 512 . 1 . 1 49 49 GLN HA H 1 4.116 0.000 . . . . . . B 49 GLN HA . 34767 1 513 . 1 . 1 49 49 GLN HB2 H 1 2.141 0.000 . . . . . . B 49 GLN HB2 . 34767 1 514 . 1 . 1 49 49 GLN HB3 H 1 1.961 0.000 . . . . . . B 49 GLN HB3 . 34767 1 515 . 1 . 1 49 49 GLN CA C 13 53.420 0.000 . . . . . . B 49 GLN CA . 34767 1 516 . 1 . 1 49 49 GLN CB C 13 26.808 0.000 . . . . . . B 49 GLN CB . 34767 1 517 . 1 . 1 49 49 GLN N N 15 117.463 0.000 . . . . . . B 49 GLN N . 34767 1 518 . 1 . 1 50 50 CYS H H 1 7.660 0.000 . . . . . . B 50 CYS H . 34767 1 519 . 1 . 1 50 50 CYS HA H 1 4.565 0.000 . . . . . . B 50 CYS HA . 34767 1 520 . 1 . 1 50 50 CYS HB2 H 1 3.510 0.000 . . . . . . B 50 CYS HB2 . 34767 1 521 . 1 . 1 50 50 CYS HB3 H 1 2.688 0.000 . . . . . . B 50 CYS HB3 . 34767 1 522 . 1 . 1 50 50 CYS CA C 13 52.375 0.000 . . . . . . B 50 CYS CA . 34767 1 523 . 1 . 1 50 50 CYS CB C 13 48.417 0.000 . . . . . . B 50 CYS CB . 34767 1 524 . 1 . 1 50 50 CYS N N 15 114.703 0.000 . . . . . . B 50 CYS N . 34767 1 525 . 1 . 1 51 51 ALA H H 1 8.399 0.000 . . . . . . B 51 ALA H . 34767 1 526 . 1 . 1 51 51 ALA HA H 1 2.284 0.000 . . . . . . B 51 ALA HA . 34767 1 527 . 1 . 1 51 51 ALA HB1 H 1 0.761 0.000 . . . . . . B 51 ALA HB1 . 34767 1 528 . 1 . 1 51 51 ALA HB2 H 1 0.761 0.000 . . . . . . B 51 ALA HB2 . 34767 1 529 . 1 . 1 51 51 ALA HB3 H 1 0.761 0.000 . . . . . . B 51 ALA HB3 . 34767 1 530 . 1 . 1 51 51 ALA CA C 13 49.166 0.000 . . . . . . B 51 ALA CA . 34767 1 531 . 1 . 1 51 51 ALA CB C 13 14.127 0.000 . . . . . . B 51 ALA CB . 34767 1 532 . 1 . 1 51 51 ALA N N 15 118.341 0.000 . . . . . . B 51 ALA N . 34767 1 533 . 1 . 1 52 52 ASN H H 1 8.572 0.000 . . . . . . B 52 ASN H . 34767 1 534 . 1 . 1 52 52 ASN HA H 1 4.137 0.000 . . . . . . B 52 ASN HA . 34767 1 535 . 1 . 1 52 52 ASN HB2 H 1 2.672 0.000 . . . . . . B 52 ASN HB2 . 34767 1 536 . 1 . 1 52 52 ASN HB3 H 1 2.842 0.000 . . . . . . B 52 ASN HB3 . 34767 1 537 . 1 . 1 52 52 ASN HD21 H 1 7.454 0.000 . . . . . . B 52 ASN HD21 . 34767 1 538 . 1 . 1 52 52 ASN HD22 H 1 6.842 0.000 . . . . . . B 52 ASN HD22 . 34767 1 539 . 1 . 1 52 52 ASN CA C 13 51.576 0.000 . . . . . . B 52 ASN CA . 34767 1 540 . 1 . 1 52 52 ASN CB C 13 34.025 0.000 . . . . . . B 52 ASN CB . 34767 1 541 . 1 . 1 52 52 ASN N N 15 117.248 0.000 . . . . . . B 52 ASN N . 34767 1 542 . 1 . 1 52 52 ASN ND2 N 15 112.543 0.000 . . . . . . B 52 ASN ND2 . 34767 1 543 . 1 . 1 53 53 ASN H H 1 8.056 0.000 . . . . . . B 53 ASN H . 34767 1 544 . 1 . 1 53 53 ASN HA H 1 4.119 0.000 . . . . . . B 53 ASN HA . 34767 1 545 . 1 . 1 53 53 ASN HB2 H 1 2.997 0.000 . . . . . . B 53 ASN HB2 . 34767 1 546 . 1 . 1 53 53 ASN HB3 H 1 3.037 0.000 . . . . . . B 53 ASN HB3 . 34767 1 547 . 1 . 1 53 53 ASN HD21 H 1 6.743 0.000 . . . . . . B 53 ASN HD21 . 34767 1 548 . 1 . 1 53 53 ASN HD22 H 1 7.402 0.000 . . . . . . B 53 ASN HD22 . 34767 1 549 . 1 . 1 53 53 ASN CA C 13 52.765 0.000 . . . . . . B 53 ASN CA . 34767 1 550 . 1 . 1 53 53 ASN CB C 13 34.133 0.000 . . . . . . B 53 ASN CB . 34767 1 551 . 1 . 1 53 53 ASN N N 15 110.152 0.000 . . . . . . B 53 ASN N . 34767 1 552 . 1 . 1 53 53 ASN ND2 N 15 112.065 0.000 . . . . . . B 53 ASN ND2 . 34767 1 553 . 1 . 1 54 54 ARG H H 1 7.468 0.000 . . . . . . B 54 ARG H . 34767 1 554 . 1 . 1 54 54 ARG HA H 1 4.597 0.000 . . . . . . B 54 ARG HA . 34767 1 555 . 1 . 1 54 54 ARG HB2 H 1 2.115 0.000 . . . . . . B 54 ARG HB2 . 34767 1 556 . 1 . 1 54 54 ARG HB3 H 1 1.795 0.000 . . . . . . B 54 ARG HB3 . 34767 1 557 . 1 . 1 54 54 ARG HG2 H 1 1.685 0.000 . . . . . . B 54 ARG HG2 . 34767 1 558 . 1 . 1 54 54 ARG HG3 H 1 1.759 0.000 . . . . . . B 54 ARG HG3 . 34767 1 559 . 1 . 1 54 54 ARG HD2 H 1 3.152 0.000 . . . . . . B 54 ARG HD2 . 34767 1 560 . 1 . 1 54 54 ARG HD3 H 1 3.276 0.000 . . . . . . B 54 ARG HD3 . 34767 1 561 . 1 . 1 54 54 ARG HE H 1 7.093 0.000 . . . . . . B 54 ARG HE . 34767 1 562 . 1 . 1 54 54 ARG CA C 13 53.279 0.000 . . . . . . B 54 ARG CA . 34767 1 563 . 1 . 1 54 54 ARG CB C 13 28.098 0.000 . . . . . . B 54 ARG CB . 34767 1 564 . 1 . 1 54 54 ARG CG C 13 24.354 0.000 . . . . . . B 54 ARG CG . 34767 1 565 . 1 . 1 54 54 ARG CD C 13 40.848 0.000 . . . . . . B 54 ARG CD . 34767 1 566 . 1 . 1 54 54 ARG N N 15 115.633 0.000 . . . . . . B 54 ARG N . 34767 1 567 . 1 . 1 55 55 GLY H H 1 8.039 0.000 . . . . . . B 55 GLY H . 34767 1 568 . 1 . 1 55 55 GLY HA2 H 1 4.697 0.000 . . . . . . B 55 GLY HA2 . 34767 1 569 . 1 . 1 55 55 GLY HA3 H 1 3.363 0.000 . . . . . . B 55 GLY HA3 . 34767 1 570 . 1 . 1 55 55 GLY CA C 13 42.232 0.000 . . . . . . B 55 GLY CA . 34767 1 571 . 1 . 1 55 55 GLY N N 15 106.372 0.000 . . . . . . B 55 GLY N . 34767 1 572 . 1 . 1 56 56 TRP H H 1 8.852 0.000 . . . . . . B 56 TRP H . 34767 1 573 . 1 . 1 56 56 TRP HA H 1 4.572 0.000 . . . . . . B 56 TRP HA . 34767 1 574 . 1 . 1 56 56 TRP HB2 H 1 2.862 0.000 . . . . . . B 56 TRP HB2 . 34767 1 575 . 1 . 1 56 56 TRP HB3 H 1 2.861 0.000 . . . . . . B 56 TRP HB3 . 34767 1 576 . 1 . 1 56 56 TRP HD1 H 1 7.049 0.000 . . . . . . B 56 TRP HD1 . 34767 1 577 . 1 . 1 56 56 TRP HE1 H 1 9.678 0.000 . . . . . . B 56 TRP HE1 . 34767 1 578 . 1 . 1 56 56 TRP HE3 H 1 7.621 0.000 . . . . . . B 56 TRP HE3 . 34767 1 579 . 1 . 1 56 56 TRP HZ2 H 1 7.395 0.000 . . . . . . B 56 TRP HZ2 . 34767 1 580 . 1 . 1 56 56 TRP HZ3 H 1 7.173 0.000 . . . . . . B 56 TRP HZ3 . 34767 1 581 . 1 . 1 56 56 TRP HH2 H 1 7.261 0.000 . . . . . . B 56 TRP HH2 . 34767 1 582 . 1 . 1 56 56 TRP CA C 13 54.427 0.000 . . . . . . B 56 TRP CA . 34767 1 583 . 1 . 1 56 56 TRP CB C 13 30.542 0.000 . . . . . . B 56 TRP CB . 34767 1 584 . 1 . 1 56 56 TRP CD1 C 13 125.646 0.000 . . . . . . B 56 TRP CD1 . 34767 1 585 . 1 . 1 56 56 TRP CE3 C 13 117.486 0.000 . . . . . . B 56 TRP CE3 . 34767 1 586 . 1 . 1 56 56 TRP CZ2 C 13 111.786 0.000 . . . . . . B 56 TRP CZ2 . 34767 1 587 . 1 . 1 56 56 TRP CZ3 C 13 119.489 0.000 . . . . . . B 56 TRP CZ3 . 34767 1 588 . 1 . 1 56 56 TRP CH2 C 13 122.053 0.000 . . . . . . B 56 TRP CH2 . 34767 1 589 . 1 . 1 56 56 TRP N N 15 122.612 0.000 . . . . . . B 56 TRP N . 34767 1 590 . 1 . 1 57 57 CYS H H 1 8.222 0.000 . . . . . . B 57 CYS H . 34767 1 591 . 1 . 1 57 57 CYS HA H 1 5.680 0.000 . . . . . . B 57 CYS HA . 34767 1 592 . 1 . 1 57 57 CYS HB2 H 1 3.146 0.000 . . . . . . B 57 CYS HB2 . 34767 1 593 . 1 . 1 57 57 CYS HB3 H 1 2.878 0.000 . . . . . . B 57 CYS HB3 . 34767 1 594 . 1 . 1 57 57 CYS CA C 13 50.383 0.000 . . . . . . B 57 CYS CA . 34767 1 595 . 1 . 1 57 57 CYS CB C 13 34.480 0.000 . . . . . . B 57 CYS CB . 34767 1 596 . 1 . 1 57 57 CYS N N 15 125.496 0.000 . . . . . . B 57 CYS N . 34767 1 597 . 1 . 1 58 58 ARG H H 1 9.335 0.000 . . . . . . B 58 ARG H . 34767 1 598 . 1 . 1 58 58 ARG HA H 1 4.436 0.000 . . . . . . B 58 ARG HA . 34767 1 599 . 1 . 1 58 58 ARG HB2 H 1 1.416 0.000 . . . . . . B 58 ARG HB2 . 34767 1 600 . 1 . 1 58 58 ARG HB3 H 1 1.367 0.000 . . . . . . B 58 ARG HB3 . 34767 1 601 . 1 . 1 58 58 ARG HG2 H 1 1.220 0.000 . . . . . . B 58 ARG HG2 . 34767 1 602 . 1 . 1 58 58 ARG HG3 H 1 1.738 0.000 . . . . . . B 58 ARG HG3 . 34767 1 603 . 1 . 1 58 58 ARG HD2 H 1 2.535 0.000 . . . . . . B 58 ARG HD2 . 34767 1 604 . 1 . 1 58 58 ARG HD3 H 1 2.549 0.000 . . . . . . B 58 ARG HD3 . 34767 1 605 . 1 . 1 58 58 ARG HE H 1 8.803 0.000 . . . . . . B 58 ARG HE . 34767 1 606 . 1 . 1 58 58 ARG CA C 13 52.381 0.000 . . . . . . B 58 ARG CA . 34767 1 607 . 1 . 1 58 58 ARG CB C 13 33.074 0.000 . . . . . . B 58 ARG CB . 34767 1 608 . 1 . 1 58 58 ARG CG C 13 25.241 0.000 . . . . . . B 58 ARG CG . 34767 1 609 . 1 . 1 58 58 ARG CD C 13 39.615 0.000 . . . . . . B 58 ARG CD . 34767 1 610 . 1 . 1 58 58 ARG N N 15 121.621 0.000 . . . . . . B 58 ARG N . 34767 1 611 . 1 . 1 59 59 LYS H H 1 7.906 0.000 . . . . . . B 59 LYS H . 34767 1 612 . 1 . 1 59 59 LYS HA H 1 3.372 0.000 . . . . . . B 59 LYS HA . 34767 1 613 . 1 . 1 59 59 LYS HB2 H 1 1.283 0.000 . . . . . . B 59 LYS HB2 . 34767 1 614 . 1 . 1 59 59 LYS HB3 H 1 1.420 0.000 . . . . . . B 59 LYS HB3 . 34767 1 615 . 1 . 1 59 59 LYS HG2 H 1 1.714 0.000 . . . . . . B 59 LYS HG2 . 34767 1 616 . 1 . 1 59 59 LYS HG3 H 1 1.646 0.000 . . . . . . B 59 LYS HG3 . 34767 1 617 . 1 . 1 59 59 LYS HD2 H 1 1.852 0.000 . . . . . . B 59 LYS HD2 . 34767 1 618 . 1 . 1 59 59 LYS HD3 H 1 1.852 0.000 . . . . . . B 59 LYS HD3 . 34767 1 619 . 1 . 1 59 59 LYS HE2 H 1 3.014 0.000 . . . . . . B 59 LYS HE2 . 34767 1 620 . 1 . 1 59 59 LYS HE3 H 1 3.014 0.000 . . . . . . B 59 LYS HE3 . 34767 1 621 . 1 . 1 59 59 LYS CA C 13 56.256 0.000 . . . . . . B 59 LYS CA . 34767 1 622 . 1 . 1 59 59 LYS CB C 13 29.534 0.000 . . . . . . B 59 LYS CB . 34767 1 623 . 1 . 1 59 59 LYS CG C 13 26.688 0.000 . . . . . . B 59 LYS CG . 34767 1 624 . 1 . 1 59 59 LYS CD C 13 35.817 0.000 . . . . . . B 59 LYS CD . 34767 1 625 . 1 . 1 59 59 LYS CE C 13 39.651 0.000 . . . . . . B 59 LYS CE . 34767 1 626 . 1 . 1 60 60 SER H H 1 6.827 0.000 . . . . . . B 60 SER H . 34767 1 627 . 1 . 1 60 60 SER HA H 1 4.344 0.000 . . . . . . B 60 SER HA . 34767 1 628 . 1 . 1 60 60 SER HB2 H 1 3.588 0.000 . . . . . . B 60 SER HB2 . 34767 1 629 . 1 . 1 60 60 SER HB3 H 1 3.656 0.000 . . . . . . B 60 SER HB3 . 34767 1 630 . 1 . 1 60 60 SER CA C 13 54.090 0.000 . . . . . . B 60 SER CA . 34767 1 631 . 1 . 1 60 60 SER CB C 13 62.101 0.000 . . . . . . B 60 SER CB . 34767 1 632 . 1 . 1 60 60 SER N N 15 107.165 0.000 . . . . . . B 60 SER N . 34767 1 633 . 1 . 1 61 61 CYS H H 1 8.710 0.000 . . . . . . B 61 CYS H . 34767 1 634 . 1 . 1 61 61 CYS HA H 1 4.611 0.000 . . . . . . B 61 CYS HA . 34767 1 635 . 1 . 1 61 61 CYS HB2 H 1 2.408 0.000 . . . . . . B 61 CYS HB2 . 34767 1 636 . 1 . 1 61 61 CYS HB3 H 1 3.177 0.000 . . . . . . B 61 CYS HB3 . 34767 1 637 . 1 . 1 61 61 CYS CB C 13 31.746 0.000 . . . . . . B 61 CYS CB . 34767 1 638 . 1 . 1 61 61 CYS N N 15 121.399 0.000 . . . . . . B 61 CYS N . 34767 1 639 . 1 . 1 62 62 PHE H H 1 8.609 0.000 . . . . . . B 62 PHE H . 34767 1 640 . 1 . 1 62 62 PHE HA H 1 4.842 0.000 . . . . . . B 62 PHE HA . 34767 1 641 . 1 . 1 62 62 PHE HB2 H 1 2.381 0.000 . . . . . . B 62 PHE HB2 . 34767 1 642 . 1 . 1 62 62 PHE HB3 H 1 3.404 0.000 . . . . . . B 62 PHE HB3 . 34767 1 643 . 1 . 1 62 62 PHE HD1 H 1 7.124 0.000 . . . . . . B 62 PHE HD1 . 34767 1 644 . 1 . 1 62 62 PHE HD2 H 1 7.124 0.000 . . . . . . B 62 PHE HD2 . 34767 1 645 . 1 . 1 62 62 PHE HE1 H 1 7.244 0.000 . . . . . . B 62 PHE HE1 . 34767 1 646 . 1 . 1 62 62 PHE HE2 H 1 7.244 0.000 . . . . . . B 62 PHE HE2 . 34767 1 647 . 1 . 1 62 62 PHE HZ H 1 7.194 0.000 . . . . . . B 62 PHE HZ . 34767 1 648 . 1 . 1 62 62 PHE CA C 13 52.850 0.000 . . . . . . B 62 PHE CA . 34767 1 649 . 1 . 1 62 62 PHE CB C 13 36.258 0.000 . . . . . . B 62 PHE CB . 34767 1 650 . 1 . 1 62 62 PHE CD1 C 13 127.691 0.000 . . . . . . B 62 PHE CD1 . 34767 1 651 . 1 . 1 62 62 PHE CD2 C 13 127.691 0.000 . . . . . . B 62 PHE CD2 . 34767 1 652 . 1 . 1 62 62 PHE CE1 C 13 128.597 0.000 . . . . . . B 62 PHE CE1 . 34767 1 653 . 1 . 1 62 62 PHE CE2 C 13 128.597 0.000 . . . . . . B 62 PHE CE2 . 34767 1 654 . 1 . 1 62 62 PHE CZ C 13 126.832 0.000 . . . . . . B 62 PHE CZ . 34767 1 655 . 1 . 1 62 62 PHE N N 15 120.982 0.000 . . . . . . B 62 PHE N . 34767 1 656 . 1 . 1 63 63 GLY H H 1 8.942 0.000 . . . . . . B 63 GLY H . 34767 1 657 . 1 . 1 63 63 GLY HA2 H 1 3.923 0.000 . . . . . . B 63 GLY HA2 . 34767 1 658 . 1 . 1 63 63 GLY HA3 H 1 3.923 0.000 . . . . . . B 63 GLY HA3 . 34767 1 659 . 1 . 1 63 63 GLY CA C 13 44.708 0.000 . . . . . . B 63 GLY CA . 34767 1 660 . 1 . 1 63 63 GLY N N 15 107.202 0.000 . . . . . . B 63 GLY N . 34767 1 661 . 1 . 1 64 64 HIS H H 1 8.076 0.000 . . . . . . B 64 HIS H . 34767 1 662 . 1 . 1 64 64 HIS HA H 1 4.925 0.000 . . . . . . B 64 HIS HA . 34767 1 663 . 1 . 1 64 64 HIS HB2 H 1 3.329 0.000 . . . . . . B 64 HIS HB2 . 34767 1 664 . 1 . 1 64 64 HIS HB3 H 1 3.464 0.000 . . . . . . B 64 HIS HB3 . 34767 1 665 . 1 . 1 64 64 HIS HD2 H 1 7.170 0.000 . . . . . . B 64 HIS HD2 . 34767 1 666 . 1 . 1 64 64 HIS HE1 H 1 8.187 0.000 . . . . . . B 64 HIS HE1 . 34767 1 667 . 1 . 1 64 64 HIS CA C 13 52.578 0.000 . . . . . . B 64 HIS CA . 34767 1 668 . 1 . 1 64 64 HIS CB C 13 25.659 0.000 . . . . . . B 64 HIS CB . 34767 1 669 . 1 . 1 64 64 HIS CD2 C 13 116.384 0.000 . . . . . . B 64 HIS CD2 . 34767 1 670 . 1 . 1 64 64 HIS CE1 C 13 134.861 0.000 . . . . . . B 64 HIS CE1 . 34767 1 671 . 1 . 1 64 64 HIS N N 15 114.804 0.000 . . . . . . B 64 HIS N . 34767 1 672 . 1 . 1 65 65 GLU H H 1 7.744 0.000 . . . . . . B 65 GLU H . 34767 1 673 . 1 . 1 65 65 GLU HA H 1 5.251 0.000 . . . . . . B 65 GLU HA . 34767 1 674 . 1 . 1 65 65 GLU HB2 H 1 2.212 0.000 . . . . . . B 65 GLU HB2 . 34767 1 675 . 1 . 1 65 65 GLU HB3 H 1 1.553 0.000 . . . . . . B 65 GLU HB3 . 34767 1 676 . 1 . 1 65 65 GLU HG2 H 1 1.689 0.000 . . . . . . B 65 GLU HG2 . 34767 1 677 . 1 . 1 65 65 GLU HG3 H 1 1.799 0.000 . . . . . . B 65 GLU HG3 . 34767 1 678 . 1 . 1 65 65 GLU CA C 13 51.795 0.000 . . . . . . B 65 GLU CA . 34767 1 679 . 1 . 1 65 65 GLU CB C 13 31.690 0.000 . . . . . . B 65 GLU CB . 34767 1 680 . 1 . 1 65 65 GLU CG C 13 33.960 0.000 . . . . . . B 65 GLU CG . 34767 1 681 . 1 . 1 66 66 TYR H H 1 9.270 0.000 . . . . . . B 66 TYR H . 34767 1 682 . 1 . 1 66 66 TYR HA H 1 4.941 0.000 . . . . . . B 66 TYR HA . 34767 1 683 . 1 . 1 66 66 TYR HB2 H 1 3.060 0.000 . . . . . . B 66 TYR HB2 . 34767 1 684 . 1 . 1 66 66 TYR HB3 H 1 2.695 0.000 . . . . . . B 66 TYR HB3 . 34767 1 685 . 1 . 1 66 66 TYR HD1 H 1 6.854 0.000 . . . . . . B 66 TYR HD1 . 34767 1 686 . 1 . 1 66 66 TYR HD2 H 1 6.854 0.000 . . . . . . B 66 TYR HD2 . 34767 1 687 . 1 . 1 66 66 TYR HE1 H 1 6.679 0.000 . . . . . . B 66 TYR HE1 . 34767 1 688 . 1 . 1 66 66 TYR HE2 H 1 6.679 0.000 . . . . . . B 66 TYR HE2 . 34767 1 689 . 1 . 1 66 66 TYR CA C 13 52.184 0.000 . . . . . . B 66 TYR CA . 34767 1 690 . 1 . 1 66 66 TYR CB C 13 39.271 0.000 . . . . . . B 66 TYR CB . 34767 1 691 . 1 . 1 66 66 TYR CD1 C 13 131.445 0.000 . . . . . . B 66 TYR CD1 . 34767 1 692 . 1 . 1 66 66 TYR CD2 C 13 131.445 0.000 . . . . . . B 66 TYR CD2 . 34767 1 693 . 1 . 1 66 66 TYR CE1 C 13 115.110 0.000 . . . . . . B 66 TYR CE1 . 34767 1 694 . 1 . 1 66 66 TYR CE2 C 13 115.110 0.000 . . . . . . B 66 TYR CE2 . 34767 1 695 . 1 . 1 66 66 TYR N N 15 118.079 0.000 . . . . . . B 66 TYR N . 34767 1 696 . 1 . 1 67 67 ILE H H 1 8.213 0.000 . . . . . . B 67 ILE H . 34767 1 697 . 1 . 1 67 67 ILE HA H 1 3.783 0.000 . . . . . . B 67 ILE HA . 34767 1 698 . 1 . 1 67 67 ILE HB H 1 1.031 0.000 . . . . . . B 67 ILE HB . 34767 1 699 . 1 . 1 67 67 ILE HG12 H 1 0.200 0.000 . . . . . . B 67 ILE HG12 . 34767 1 700 . 1 . 1 67 67 ILE HG13 H 1 1.335 0.000 . . . . . . B 67 ILE HG13 . 34767 1 701 . 1 . 1 67 67 ILE HG21 H 1 -0.758 0.000 . . . . . . B 67 ILE HG21 . 34767 1 702 . 1 . 1 67 67 ILE HG22 H 1 -0.758 0.000 . . . . . . B 67 ILE HG22 . 34767 1 703 . 1 . 1 67 67 ILE HG23 H 1 -0.758 0.000 . . . . . . B 67 ILE HG23 . 34767 1 704 . 1 . 1 67 67 ILE HD11 H 1 0.198 0.000 . . . . . . B 67 ILE HD11 . 34767 1 705 . 1 . 1 67 67 ILE HD12 H 1 0.198 0.000 . . . . . . B 67 ILE HD12 . 34767 1 706 . 1 . 1 67 67 ILE HD13 H 1 0.198 0.000 . . . . . . B 67 ILE HD13 . 34767 1 707 . 1 . 1 67 67 ILE CA C 13 58.762 0.000 . . . . . . B 67 ILE CA . 34767 1 708 . 1 . 1 67 67 ILE CB C 13 37.224 0.000 . . . . . . B 67 ILE CB . 34767 1 709 . 1 . 1 67 67 ILE CG1 C 13 26.327 0.000 . . . . . . B 67 ILE CG1 . 34767 1 710 . 1 . 1 67 67 ILE CG2 C 13 12.614 0.000 . . . . . . B 67 ILE CG2 . 34767 1 711 . 1 . 1 67 67 ILE CD1 C 13 11.199 0.000 . . . . . . B 67 ILE CD1 . 34767 1 712 . 1 . 1 67 67 ILE N N 15 119.674 0.000 . . . . . . B 67 ILE N . 34767 1 713 . 1 . 1 68 68 ASP H H 1 8.765 0.000 . . . . . . B 68 ASP H . 34767 1 714 . 1 . 1 68 68 ASP HA H 1 4.960 0.000 . . . . . . B 68 ASP HA . 34767 1 715 . 1 . 1 68 68 ASP HB2 H 1 1.978 0.000 . . . . . . B 68 ASP HB2 . 34767 1 716 . 1 . 1 68 68 ASP HB3 H 1 2.632 0.000 . . . . . . B 68 ASP HB3 . 34767 1 717 . 1 . 1 68 68 ASP CA C 13 50.406 0.000 . . . . . . B 68 ASP CA . 34767 1 718 . 1 . 1 68 68 ASP CB C 13 38.854 0.000 . . . . . . B 68 ASP CB . 34767 1 719 . 1 . 1 68 68 ASP N N 15 127.262 0.000 . . . . . . B 68 ASP N . 34767 1 720 . 1 . 1 69 69 TRP H H 1 8.539 0.000 . . . . . . B 69 TRP H . 34767 1 721 . 1 . 1 69 69 TRP HA H 1 4.246 0.000 . . . . . . B 69 TRP HA . 34767 1 722 . 1 . 1 69 69 TRP HB2 H 1 3.115 0.000 . . . . . . B 69 TRP HB2 . 34767 1 723 . 1 . 1 69 69 TRP HB3 H 1 3.536 0.000 . . . . . . B 69 TRP HB3 . 34767 1 724 . 1 . 1 69 69 TRP HD1 H 1 7.452 0.000 . . . . . . B 69 TRP HD1 . 34767 1 725 . 1 . 1 69 69 TRP HE1 H 1 10.141 0.000 . . . . . . B 69 TRP HE1 . 34767 1 726 . 1 . 1 69 69 TRP HE3 H 1 7.744 0.000 . . . . . . B 69 TRP HE3 . 34767 1 727 . 1 . 1 69 69 TRP HZ2 H 1 7.448 0.000 . . . . . . B 69 TRP HZ2 . 34767 1 728 . 1 . 1 69 69 TRP HZ3 H 1 7.369 0.000 . . . . . . B 69 TRP HZ3 . 34767 1 729 . 1 . 1 69 69 TRP HH2 H 1 7.303 0.000 . . . . . . B 69 TRP HH2 . 34767 1 730 . 1 . 1 69 69 TRP CA C 13 57.452 0.000 . . . . . . B 69 TRP CA . 34767 1 731 . 1 . 1 69 69 TRP CB C 13 26.722 0.000 . . . . . . B 69 TRP CB . 34767 1 732 . 1 . 1 69 69 TRP CD1 C 13 124.931 0.000 . . . . . . B 69 TRP CD1 . 34767 1 733 . 1 . 1 69 69 TRP CE3 C 13 117.835 0.000 . . . . . . B 69 TRP CE3 . 34767 1 734 . 1 . 1 69 69 TRP CZ2 C 13 112.220 0.000 . . . . . . B 69 TRP CZ2 . 34767 1 735 . 1 . 1 69 69 TRP CZ3 C 13 119.520 0.000 . . . . . . B 69 TRP CZ3 . 34767 1 736 . 1 . 1 69 69 TRP CH2 C 13 122.349 0.000 . . . . . . B 69 TRP CH2 . 34767 1 737 . 1 . 1 69 69 TRP N N 15 128.675 0.000 . . . . . . B 69 TRP N . 34767 1 738 . 1 . 1 70 70 TYR H H 1 8.539 0.000 . . . . . . B 70 TYR H . 34767 1 739 . 1 . 1 70 70 TYR HA H 1 4.238 0.000 . . . . . . B 70 TYR HA . 34767 1 740 . 1 . 1 70 70 TYR HB2 H 1 2.848 0.000 . . . . . . B 70 TYR HB2 . 34767 1 741 . 1 . 1 70 70 TYR HB3 H 1 3.077 0.000 . . . . . . B 70 TYR HB3 . 34767 1 742 . 1 . 1 70 70 TYR HD1 H 1 6.402 0.000 . . . . . . B 70 TYR HD1 . 34767 1 743 . 1 . 1 70 70 TYR HD2 H 1 6.402 0.000 . . . . . . B 70 TYR HD2 . 34767 1 744 . 1 . 1 70 70 TYR HE1 H 1 6.611 0.000 . . . . . . B 70 TYR HE1 . 34767 1 745 . 1 . 1 70 70 TYR HE2 H 1 6.611 0.000 . . . . . . B 70 TYR HE2 . 34767 1 746 . 1 . 1 70 70 TYR CA C 13 58.421 0.000 . . . . . . B 70 TYR CA . 34767 1 747 . 1 . 1 70 70 TYR CB C 13 35.471 0.000 . . . . . . B 70 TYR CB . 34767 1 748 . 1 . 1 70 70 TYR CE1 C 13 115.399 0.000 . . . . . . B 70 TYR CE1 . 34767 1 749 . 1 . 1 70 70 TYR CE2 C 13 115.399 0.000 . . . . . . B 70 TYR CE2 . 34767 1 750 . 1 . 1 71 71 TYR H H 1 7.377 0.000 . . . . . . B 71 TYR H . 34767 1 751 . 1 . 1 71 71 TYR HA H 1 4.757 0.000 . . . . . . B 71 TYR HA . 34767 1 752 . 1 . 1 71 71 TYR HB2 H 1 3.625 0.000 . . . . . . B 71 TYR HB2 . 34767 1 753 . 1 . 1 71 71 TYR HB3 H 1 2.330 0.000 . . . . . . B 71 TYR HB3 . 34767 1 754 . 1 . 1 71 71 TYR HD1 H 1 7.439 0.000 . . . . . . B 71 TYR HD1 . 34767 1 755 . 1 . 1 71 71 TYR HD2 H 1 7.439 0.000 . . . . . . B 71 TYR HD2 . 34767 1 756 . 1 . 1 71 71 TYR HE1 H 1 6.941 0.000 . . . . . . B 71 TYR HE1 . 34767 1 757 . 1 . 1 71 71 TYR HE2 H 1 6.941 0.000 . . . . . . B 71 TYR HE2 . 34767 1 758 . 1 . 1 71 71 TYR CB C 13 38.894 0.000 . . . . . . B 71 TYR CB . 34767 1 759 . 1 . 1 71 71 TYR CD1 C 13 131.228 0.000 . . . . . . B 71 TYR CD1 . 34767 1 760 . 1 . 1 71 71 TYR CD2 C 13 131.228 0.000 . . . . . . B 71 TYR CD2 . 34767 1 761 . 1 . 1 71 71 TYR CE1 C 13 115.797 0.000 . . . . . . B 71 TYR CE1 . 34767 1 762 . 1 . 1 71 71 TYR CE2 C 13 115.797 0.000 . . . . . . B 71 TYR CE2 . 34767 1 763 . 1 . 1 71 71 TYR N N 15 113.747 0.000 . . . . . . B 71 TYR N . 34767 1 764 . 1 . 1 72 72 THR H H 1 7.442 0.000 . . . . . . B 72 THR H . 34767 1 765 . 1 . 1 72 72 THR HA H 1 3.860 0.000 . . . . . . B 72 THR HA . 34767 1 766 . 1 . 1 72 72 THR HB H 1 4.381 0.000 . . . . . . B 72 THR HB . 34767 1 767 . 1 . 1 72 72 THR HG21 H 1 1.506 0.000 . . . . . . B 72 THR HG21 . 34767 1 768 . 1 . 1 72 72 THR HG22 H 1 1.506 0.000 . . . . . . B 72 THR HG22 . 34767 1 769 . 1 . 1 72 72 THR HG23 H 1 1.506 0.000 . . . . . . B 72 THR HG23 . 34767 1 770 . 1 . 1 72 72 THR CA C 13 64.866 0.000 . . . . . . B 72 THR CA . 34767 1 771 . 1 . 1 72 72 THR CB C 13 67.686 0.000 . . . . . . B 72 THR CB . 34767 1 772 . 1 . 1 72 72 THR CG2 C 13 19.918 0.000 . . . . . . B 72 THR CG2 . 34767 1 773 . 1 . 1 72 72 THR N N 15 117.247 0.000 . . . . . . B 72 THR N . 34767 1 774 . 1 . 1 73 73 ASP H H 1 7.912 0.000 . . . . . . B 73 ASP H . 34767 1 775 . 1 . 1 73 73 ASP HA H 1 4.756 0.000 . . . . . . B 73 ASP HA . 34767 1 776 . 1 . 1 73 73 ASP HB2 H 1 2.739 0.000 . . . . . . B 73 ASP HB2 . 34767 1 777 . 1 . 1 73 73 ASP HB3 H 1 2.907 0.000 . . . . . . B 73 ASP HB3 . 34767 1 778 . 1 . 1 73 73 ASP CB C 13 34.381 0.000 . . . . . . B 73 ASP CB . 34767 1 779 . 1 . 1 74 74 VAL H H 1 7.385 0.000 . . . . . . B 74 VAL H . 34767 1 780 . 1 . 1 74 74 VAL HA H 1 4.428 0.000 . . . . . . B 74 VAL HA . 34767 1 781 . 1 . 1 74 74 VAL HB H 1 2.512 0.000 . . . . . . B 74 VAL HB . 34767 1 782 . 1 . 1 74 74 VAL HG11 H 1 1.171 0.000 . . . . . . B 74 VAL HG11 . 34767 1 783 . 1 . 1 74 74 VAL HG12 H 1 1.171 0.000 . . . . . . B 74 VAL HG12 . 34767 1 784 . 1 . 1 74 74 VAL HG13 H 1 1.171 0.000 . . . . . . B 74 VAL HG13 . 34767 1 785 . 1 . 1 74 74 VAL HG21 H 1 1.065 0.000 . . . . . . B 74 VAL HG21 . 34767 1 786 . 1 . 1 74 74 VAL HG22 H 1 1.065 0.000 . . . . . . B 74 VAL HG22 . 34767 1 787 . 1 . 1 74 74 VAL HG23 H 1 1.065 0.000 . . . . . . B 74 VAL HG23 . 34767 1 788 . 1 . 1 74 74 VAL CA C 13 59.645 0.000 . . . . . . B 74 VAL CA . 34767 1 789 . 1 . 1 74 74 VAL CB C 13 29.033 0.000 . . . . . . B 74 VAL CB . 34767 1 790 . 1 . 1 74 74 VAL CG1 C 13 17.410 0.000 . . . . . . B 74 VAL CG1 . 34767 1 791 . 1 . 1 74 74 VAL CG2 C 13 18.597 0.000 . . . . . . B 74 VAL CG2 . 34767 1 792 . 1 . 1 74 74 VAL N N 15 113.142 0.000 . . . . . . B 74 VAL N . 34767 1 793 . 1 . 1 75 75 CYS H H 1 8.256 0.000 . . . . . . B 75 CYS H . 34767 1 794 . 1 . 1 75 75 CYS HA H 1 4.391 0.000 . . . . . . B 75 CYS HA . 34767 1 795 . 1 . 1 75 75 CYS HB2 H 1 2.776 0.000 . . . . . . B 75 CYS HB2 . 34767 1 796 . 1 . 1 75 75 CYS HB3 H 1 2.776 0.000 . . . . . . B 75 CYS HB3 . 34767 1 797 . 1 . 1 75 75 CYS CB C 13 36.311 0.000 . . . . . . B 75 CYS CB . 34767 1 798 . 1 . 1 75 75 CYS N N 15 122.134 0.000 . . . . . . B 75 CYS N . 34767 1 799 . 1 . 1 76 76 GLY H H 1 8.013 0.000 . . . . . . B 76 GLY H . 34767 1 800 . 1 . 1 76 76 GLY HA2 H 1 3.980 0.000 . . . . . . B 76 GLY HA2 . 34767 1 801 . 1 . 1 76 76 GLY HA3 H 1 3.585 0.000 . . . . . . B 76 GLY HA3 . 34767 1 802 . 1 . 1 76 76 GLY CA C 13 45.079 0.000 . . . . . . B 76 GLY CA . 34767 1 803 . 1 . 1 76 76 GLY N N 15 111.160 0.000 . . . . . . B 76 GLY N . 34767 1 804 . 1 . 1 77 77 SER H H 1 8.695 0.000 . . . . . . B 77 SER H . 34767 1 805 . 1 . 1 77 77 SER HA H 1 4.379 0.000 . . . . . . B 77 SER HA . 34767 1 806 . 1 . 1 77 77 SER HB2 H 1 3.871 0.000 . . . . . . B 77 SER HB2 . 34767 1 807 . 1 . 1 77 77 SER HB3 H 1 3.798 0.000 . . . . . . B 77 SER HB3 . 34767 1 808 . 1 . 1 77 77 SER CA C 13 56.768 0.000 . . . . . . B 77 SER CA . 34767 1 809 . 1 . 1 77 77 SER CB C 13 61.068 0.000 . . . . . . B 77 SER CB . 34767 1 810 . 1 . 1 77 77 SER N N 15 124.835 0.000 . . . . . . B 77 SER N . 34767 1 811 . 1 . 1 78 78 PHE H H 1 7.745 0.000 . . . . . . B 78 PHE H . 34767 1 812 . 1 . 1 78 78 PHE HA H 1 4.551 0.000 . . . . . . B 78 PHE HA . 34767 1 813 . 1 . 1 78 78 PHE HB2 H 1 3.011 0.000 . . . . . . B 78 PHE HB2 . 34767 1 814 . 1 . 1 78 78 PHE HB3 H 1 3.296 0.000 . . . . . . B 78 PHE HB3 . 34767 1 815 . 1 . 1 78 78 PHE HD1 H 1 6.745 0.000 . . . . . . B 78 PHE HD1 . 34767 1 816 . 1 . 1 78 78 PHE HD2 H 1 6.745 0.000 . . . . . . B 78 PHE HD2 . 34767 1 817 . 1 . 1 78 78 PHE HE1 H 1 7.258 0.000 . . . . . . B 78 PHE HE1 . 34767 1 818 . 1 . 1 78 78 PHE HE2 H 1 7.258 0.000 . . . . . . B 78 PHE HE2 . 34767 1 819 . 1 . 1 78 78 PHE HZ H 1 7.302 0.000 . . . . . . B 78 PHE HZ . 34767 1 820 . 1 . 1 78 78 PHE CA C 13 50.067 0.000 . . . . . . B 78 PHE CA . 34767 1 821 . 1 . 1 78 78 PHE CB C 13 36.443 0.000 . . . . . . B 78 PHE CB . 34767 1 822 . 1 . 1 78 78 PHE CD1 C 13 126.588 0.000 . . . . . . B 78 PHE CD1 . 34767 1 823 . 1 . 1 78 78 PHE CD2 C 13 126.588 0.000 . . . . . . B 78 PHE CD2 . 34767 1 824 . 1 . 1 78 78 PHE CE1 C 13 128.597 0.000 . . . . . . B 78 PHE CE1 . 34767 1 825 . 1 . 1 78 78 PHE CE2 C 13 128.597 0.000 . . . . . . B 78 PHE CE2 . 34767 1 826 . 1 . 1 78 78 PHE CZ C 13 126.789 0.000 . . . . . . B 78 PHE CZ . 34767 1 827 . 1 . 1 79 79 TYR H H 1 8.374 0.000 . . . . . . B 79 TYR H . 34767 1 828 . 1 . 1 79 79 TYR HA H 1 4.517 0.000 . . . . . . B 79 TYR HA . 34767 1 829 . 1 . 1 79 79 TYR HB2 H 1 2.350 0.000 . . . . . . B 79 TYR HB2 . 34767 1 830 . 1 . 1 79 79 TYR HB3 H 1 2.502 0.000 . . . . . . B 79 TYR HB3 . 34767 1 831 . 1 . 1 79 79 TYR HD1 H 1 6.783 0.000 . . . . . . B 79 TYR HD1 . 34767 1 832 . 1 . 1 79 79 TYR HD2 H 1 6.783 0.000 . . . . . . B 79 TYR HD2 . 34767 1 833 . 1 . 1 79 79 TYR HE1 H 1 7.012 0.000 . . . . . . B 79 TYR HE1 . 34767 1 834 . 1 . 1 79 79 TYR HE2 H 1 7.012 0.000 . . . . . . B 79 TYR HE2 . 34767 1 835 . 1 . 1 79 79 TYR CA C 13 53.806 0.000 . . . . . . B 79 TYR CA . 34767 1 836 . 1 . 1 79 79 TYR CB C 13 38.856 0.000 . . . . . . B 79 TYR CB . 34767 1 837 . 1 . 1 79 79 TYR CD1 C 13 130.542 0.000 . . . . . . B 79 TYR CD1 . 34767 1 838 . 1 . 1 79 79 TYR CD2 C 13 130.542 0.000 . . . . . . B 79 TYR CD2 . 34767 1 839 . 1 . 1 79 79 TYR CE1 C 13 115.766 0.000 . . . . . . B 79 TYR CE1 . 34767 1 840 . 1 . 1 79 79 TYR CE2 C 13 115.766 0.000 . . . . . . B 79 TYR CE2 . 34767 1 841 . 1 . 1 80 80 CYS H H 1 8.376 0.000 . . . . . . B 80 CYS H . 34767 1 842 . 1 . 1 80 80 CYS HA H 1 4.723 0.000 . . . . . . B 80 CYS HA . 34767 1 843 . 1 . 1 80 80 CYS HB2 H 1 2.811 0.000 . . . . . . B 80 CYS HB2 . 34767 1 844 . 1 . 1 80 80 CYS HB3 H 1 3.023 0.000 . . . . . . B 80 CYS HB3 . 34767 1 845 . 1 . 1 80 80 CYS CB C 13 35.830 0.000 . . . . . . B 80 CYS CB . 34767 1 846 . 1 . 1 81 81 CYS H H 1 8.602 0.000 . . . . . . B 81 CYS H . 34767 1 847 . 1 . 1 81 81 CYS HA H 1 4.987 0.000 . . . . . . B 81 CYS HA . 34767 1 848 . 1 . 1 81 81 CYS HB2 H 1 2.851 0.000 . . . . . . B 81 CYS HB2 . 34767 1 849 . 1 . 1 81 81 CYS HB3 H 1 2.719 0.000 . . . . . . B 81 CYS HB3 . 34767 1 850 . 1 . 1 81 81 CYS CA C 13 51.246 0.000 . . . . . . B 81 CYS CA . 34767 1 851 . 1 . 1 81 81 CYS CB C 13 38.189 0.000 . . . . . . B 81 CYS CB . 34767 1 852 . 1 . 1 81 81 CYS N N 15 130.043 0.000 . . . . . . B 81 CYS N . 34767 1 853 . 1 . 1 82 82 ARG H H 1 8.887 0.000 . . . . . . B 82 ARG H . 34767 1 854 . 1 . 1 82 82 ARG HA H 1 4.956 0.000 . . . . . . B 82 ARG HA . 34767 1 855 . 1 . 1 82 82 ARG HB2 H 1 0.679 0.000 . . . . . . B 82 ARG HB2 . 34767 1 856 . 1 . 1 82 82 ARG HB3 H 1 1.871 0.000 . . . . . . B 82 ARG HB3 . 34767 1 857 . 1 . 1 82 82 ARG HG2 H 1 1.420 0.000 . . . . . . B 82 ARG HG2 . 34767 1 858 . 1 . 1 82 82 ARG HG3 H 1 1.344 0.000 . . . . . . B 82 ARG HG3 . 34767 1 859 . 1 . 1 82 82 ARG HD2 H 1 2.985 0.000 . . . . . . B 82 ARG HD2 . 34767 1 860 . 1 . 1 82 82 ARG HD3 H 1 3.154 0.000 . . . . . . B 82 ARG HD3 . 34767 1 861 . 1 . 1 82 82 ARG HE H 1 7.092 0.000 . . . . . . B 82 ARG HE . 34767 1 862 . 1 . 1 82 82 ARG CB C 13 30.318 0.000 . . . . . . B 82 ARG CB . 34767 1 863 . 1 . 1 82 82 ARG CG C 13 23.877 0.000 . . . . . . B 82 ARG CG . 34767 1 864 . 1 . 1 82 82 ARG CD C 13 42.484 0.000 . . . . . . B 82 ARG CD . 34767 1 865 . 1 . 1 82 82 ARG N N 15 124.742 0.000 . . . . . . B 82 ARG N . 34767 1 866 . 1 . 1 83 83 PRO HA H 1 4.622 0.000 . . . . . . B 83 PRO HA . 34767 1 867 . 1 . 1 83 83 PRO HB2 H 1 2.495 0.000 . . . . . . B 83 PRO HB2 . 34767 1 868 . 1 . 1 83 83 PRO HB3 H 1 2.098 0.000 . . . . . . B 83 PRO HB3 . 34767 1 869 . 1 . 1 83 83 PRO HG2 H 1 2.293 0.000 . . . . . . B 83 PRO HG2 . 34767 1 870 . 1 . 1 83 83 PRO HG3 H 1 2.198 0.000 . . . . . . B 83 PRO HG3 . 34767 1 871 . 1 . 1 83 83 PRO HD2 H 1 4.126 0.000 . . . . . . B 83 PRO HD2 . 34767 1 872 . 1 . 1 83 83 PRO HD3 H 1 3.837 0.000 . . . . . . B 83 PRO HD3 . 34767 1 873 . 1 . 1 83 83 PRO CA C 13 60.571 0.000 . . . . . . B 83 PRO CA . 34767 1 874 . 1 . 1 83 83 PRO CB C 13 29.645 0.000 . . . . . . B 83 PRO CB . 34767 1 875 . 1 . 1 83 83 PRO CG C 13 25.392 0.000 . . . . . . B 83 PRO CG . 34767 1 876 . 1 . 1 83 83 PRO CD C 13 47.996 0.000 . . . . . . B 83 PRO CD . 34767 1 877 . 1 . 1 84 84 ARG H H 1 8.739 0.000 . . . . . . B 84 ARG H . 34767 1 878 . 1 . 1 84 84 ARG HA H 1 4.385 0.000 . . . . . . B 84 ARG HA . 34767 1 879 . 1 . 1 84 84 ARG HB2 H 1 1.834 0.000 . . . . . . B 84 ARG HB2 . 34767 1 880 . 1 . 1 84 84 ARG HB3 H 1 1.667 0.000 . . . . . . B 84 ARG HB3 . 34767 1 881 . 1 . 1 84 84 ARG HG2 H 1 1.556 0.000 . . . . . . B 84 ARG HG2 . 34767 1 882 . 1 . 1 84 84 ARG HG3 H 1 1.666 0.000 . . . . . . B 84 ARG HG3 . 34767 1 883 . 1 . 1 84 84 ARG HD2 H 1 3.102 0.000 . . . . . . B 84 ARG HD2 . 34767 1 884 . 1 . 1 84 84 ARG HD3 H 1 3.182 0.000 . . . . . . B 84 ARG HD3 . 34767 1 885 . 1 . 1 84 84 ARG HE H 1 7.016 0.000 . . . . . . B 84 ARG HE . 34767 1 886 . 1 . 1 84 84 ARG CA C 13 54.460 0.000 . . . . . . B 84 ARG CA . 34767 1 887 . 1 . 1 84 84 ARG CB C 13 28.423 0.000 . . . . . . B 84 ARG CB . 34767 1 888 . 1 . 1 84 84 ARG CG C 13 25.965 0.000 . . . . . . B 84 ARG CG . 34767 1 889 . 1 . 1 84 84 ARG CD C 13 40.891 0.000 . . . . . . B 84 ARG CD . 34767 1 890 . 1 . 1 84 84 ARG N N 15 122.084 0.000 . . . . . . B 84 ARG N . 34767 1 891 . 1 . 1 85 85 ASN H H 1 8.701 0.000 . . . . . . B 85 ASN H . 34767 1 892 . 1 . 1 85 85 ASN HA H 1 4.758 0.000 . . . . . . B 85 ASN HA . 34767 1 893 . 1 . 1 85 85 ASN HB2 H 1 2.780 0.000 . . . . . . B 85 ASN HB2 . 34767 1 894 . 1 . 1 85 85 ASN HB3 H 1 2.879 0.000 . . . . . . B 85 ASN HB3 . 34767 1 895 . 1 . 1 85 85 ASN HD21 H 1 6.948 0.000 . . . . . . B 85 ASN HD21 . 34767 1 896 . 1 . 1 85 85 ASN HD22 H 1 7.629 0.000 . . . . . . B 85 ASN HD22 . 34767 1 897 . 1 . 1 85 85 ASN CB C 13 36.187 0.000 . . . . . . B 85 ASN CB . 34767 1 898 . 1 . 1 85 85 ASN N N 15 120.013 0.000 . . . . . . B 85 ASN N . 34767 1 899 . 1 . 1 85 85 ASN ND2 N 15 112.733 0.000 . . . . . . B 85 ASN ND2 . 34767 1 900 . 1 . 1 86 86 NLW H H 1 8.406 0.000 . . . . . . B 86 NLW H . 34767 1 901 . 1 . 1 86 86 NLW H1 H 1 0.921 0.000 . . . . . . B 86 NLW H1 . 34767 1 902 . 1 . 1 86 86 NLW H2 H 1 0.921 0.000 . . . . . . B 86 NLW H2 . 34767 1 903 . 1 . 1 86 86 NLW H3 H 1 0.921 0.000 . . . . . . B 86 NLW H3 . 34767 1 904 . 1 . 1 86 86 NLW H4 H 1 1.660 0.000 . . . . . . B 86 NLW H4 . 34767 1 905 . 1 . 1 86 86 NLW H5 H 1 0.870 0.000 . . . . . . B 86 NLW H5 . 34767 1 906 . 1 . 1 86 86 NLW H6 H 1 0.870 0.000 . . . . . . B 86 NLW H6 . 34767 1 907 . 1 . 1 86 86 NLW H7 H 1 0.870 0.000 . . . . . . B 86 NLW H7 . 34767 1 908 . 1 . 1 86 86 NLW H9 H 1 1.639 0.000 . . . . . . B 86 NLW H9 . 34767 1 909 . 1 . 1 86 86 NLW H10 H 1 4.325 0.000 . . . . . . B 86 NLW H10 . 34767 1 910 . 1 . 1 86 86 NLW N N 15 124.433 0.000 . . . . . . B 86 NLW N . 34767 1 911 . 1 . 1 86 86 NLW CA C 13 52.437 0.000 . . . . . . B 86 NLW CA . 34767 1 912 . 1 . 1 86 86 NLW CB C 13 39.769 0.000 . . . . . . B 86 NLW CB . 34767 1 913 . 1 . 1 86 86 NLW CD1 C 13 20.605 0.000 . . . . . . B 86 NLW CD1 . 34767 1 914 . 1 . 1 86 86 NLW CD2 C 13 22.436 0.000 . . . . . . B 86 NLW CD2 . 34767 1 915 . 1 . 1 86 86 NLW HB3 H 1 1.677 0.000 . . . . . . B 86 NLW HB3 . 34767 1 stop_ save_