data_34232 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34232 _Entry.Title ; NMR solution structure of monomeric CCL5 in complex with a doubly-sulfated N-terminal segment of CCR5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-11 _Entry.Accession_date 2018-01-11 _Entry.Last_release_date 2019-03-15 _Entry.Original_release_date 2019-03-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34232 stop_ 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 J. Anglister J. . . . 34232 2 M. Abayev M. . . . 34232 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 34232 'chemokine complex NMR' . 34232 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 34232 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 34232 '15N chemical shifts' 69 34232 '1H chemical shifts' 609 34232 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-03-18 . original BMRB . 34232 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6FGP . 34232 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34232 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/febs.14460 _Citation.PubMed_ID 29619777 _Citation.Full_citation . _Citation.Title ; The solution structure of monomeric CCL5 in complex with a doubly sulfated N-terminal segment of CCR5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 285 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 1988 _Citation.Page_last 2003 _Citation.Year 2018 _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 Meital Abayev M. . . . 34232 1 2 Joao Rodrigues . . . . 34232 1 3 Gautam Srivastava G. . . . 34232 1 4 Boris Arshava B. . . . 34232 1 5 Lukasz Jaremko L. . . . 34232 1 6 Mariusz Jaremko M. . . . 34232 1 7 Fred Naider F. . . . 34232 1 8 Michael Levitt M. . . . 34232 1 9 Jacob Anglister J. . . . 34232 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34232 _Assembly.ID 1 _Assembly.Name 'C-C chemokine receptor type 5, C-C motif chemokine 5' _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 entity_1 1 $entity_1 A A yes . . . . . . 34232 1 2 entity_2 2 $entity_2 B B yes . . . . . . 34232 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 . 2 . 2 CYS 10 10 SG . 2 . 2 CYS 34 34 SG . . . . . . . . . . . . 34232 1 2 disulfide single . 2 . 2 CYS 11 11 SG . 2 . 2 CYS 50 50 SG . . . . . . . . . . . . 34232 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34232 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDYQVSSPIXDINXYTSEPA QKINVKQ ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3357.653 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'N-terminal segment of CCR5, doubly-sulfated at position Y10 and Y14 that were synthesized by solid-phase peptide-synthesis' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CCR5 na 34232 1 CHEMR13 na 34232 1 'HIV-1 fusion coreceptor' na 34232 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 34232 1 2 . ASP . 34232 1 3 . TYR . 34232 1 4 . GLN . 34232 1 5 . VAL . 34232 1 6 . SER . 34232 1 7 . SER . 34232 1 8 . PRO . 34232 1 9 . ILE . 34232 1 10 . TYS . 34232 1 11 . ASP . 34232 1 12 . ILE . 34232 1 13 . ASN . 34232 1 14 . TYS . 34232 1 15 . TYR . 34232 1 16 . THR . 34232 1 17 . SER . 34232 1 18 . GLU . 34232 1 19 . PRO . 34232 1 20 . ALA . 34232 1 21 . GLN . 34232 1 22 . LYS . 34232 1 23 . ILE . 34232 1 24 . ASN . 34232 1 25 . VAL . 34232 1 26 . LYS . 34232 1 27 . GLN . 34232 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 . MET 1 1 34232 1 . ASP 2 2 34232 1 . TYR 3 3 34232 1 . GLN 4 4 34232 1 . VAL 5 5 34232 1 . SER 6 6 34232 1 . SER 7 7 34232 1 . PRO 8 8 34232 1 . ILE 9 9 34232 1 . TYS 10 10 34232 1 . ASP 11 11 34232 1 . ILE 12 12 34232 1 . ASN 13 13 34232 1 . TYS 14 14 34232 1 . TYR 15 15 34232 1 . THR 16 16 34232 1 . SER 17 17 34232 1 . GLU 18 18 34232 1 . PRO 19 19 34232 1 . ALA 20 20 34232 1 . GLN 21 21 34232 1 . LYS 22 22 34232 1 . ILE 23 23 34232 1 . ASN 24 24 34232 1 . VAL 25 25 34232 1 . LYS 26 26 34232 1 . GLN 27 27 34232 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34232 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; SPYSSDTTSCCFAYIARPLP RAHIKEYFYTSGKCSNPAVV FVTRKNRQVCANPEKKWVRE YINSLSMS ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation i _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7809.938 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Chemokine protein (consist P9S and E66S mutations).' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID EoCP na 34232 2 'Eosinophil chemotactic cytokine' na 34232 2 SIS-delta na 34232 2 'Small-inducible cytokine A5' na 34232 2 'T cell-specific protein P228' na 34232 2 'T-cell-specific protein RANTES' na 34232 2 TCP228 na 34232 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 34232 2 2 . PRO . 34232 2 3 . TYR . 34232 2 4 . SER . 34232 2 5 . SER . 34232 2 6 . ASP . 34232 2 7 . THR . 34232 2 8 . THR . 34232 2 9 . SER . 34232 2 10 . CYS . 34232 2 11 . CYS . 34232 2 12 . PHE . 34232 2 13 . ALA . 34232 2 14 . TYR . 34232 2 15 . ILE . 34232 2 16 . ALA . 34232 2 17 . ARG . 34232 2 18 . PRO . 34232 2 19 . LEU . 34232 2 20 . PRO . 34232 2 21 . ARG . 34232 2 22 . ALA . 34232 2 23 . HIS . 34232 2 24 . ILE . 34232 2 25 . LYS . 34232 2 26 . GLU . 34232 2 27 . TYR . 34232 2 28 . PHE . 34232 2 29 . TYR . 34232 2 30 . THR . 34232 2 31 . SER . 34232 2 32 . GLY . 34232 2 33 . LYS . 34232 2 34 . CYS . 34232 2 35 . SER . 34232 2 36 . ASN . 34232 2 37 . PRO . 34232 2 38 . ALA . 34232 2 39 . VAL . 34232 2 40 . VAL . 34232 2 41 . PHE . 34232 2 42 . VAL . 34232 2 43 . THR . 34232 2 44 . ARG . 34232 2 45 . LYS . 34232 2 46 . ASN . 34232 2 47 . ARG . 34232 2 48 . GLN . 34232 2 49 . VAL . 34232 2 50 . CYS . 34232 2 51 . ALA . 34232 2 52 . ASN . 34232 2 53 . PRO . 34232 2 54 . GLU . 34232 2 55 . LYS . 34232 2 56 . LYS . 34232 2 57 . TRP . 34232 2 58 . VAL . 34232 2 59 . ARG . 34232 2 60 . GLU . 34232 2 61 . TYR . 34232 2 62 . ILE . 34232 2 63 . ASN . 34232 2 64 . SER . 34232 2 65 . LEU . 34232 2 66 . SER . 34232 2 67 . MET . 34232 2 68 . SER . 34232 2 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 . SER 1 1 34232 2 . PRO 2 2 34232 2 . TYR 3 3 34232 2 . SER 4 4 34232 2 . SER 5 5 34232 2 . ASP 6 6 34232 2 . THR 7 7 34232 2 . THR 8 8 34232 2 . SER 9 9 34232 2 . CYS 10 10 34232 2 . CYS 11 11 34232 2 . PHE 12 12 34232 2 . ALA 13 13 34232 2 . TYR 14 14 34232 2 . ILE 15 15 34232 2 . ALA 16 16 34232 2 . ARG 17 17 34232 2 . PRO 18 18 34232 2 . LEU 19 19 34232 2 . PRO 20 20 34232 2 . ARG 21 21 34232 2 . ALA 22 22 34232 2 . HIS 23 23 34232 2 . ILE 24 24 34232 2 . LYS 25 25 34232 2 . GLU 26 26 34232 2 . TYR 27 27 34232 2 . PHE 28 28 34232 2 . TYR 29 29 34232 2 . THR 30 30 34232 2 . SER 31 31 34232 2 . GLY 32 32 34232 2 . LYS 33 33 34232 2 . CYS 34 34 34232 2 . SER 35 35 34232 2 . ASN 36 36 34232 2 . PRO 37 37 34232 2 . ALA 38 38 34232 2 . VAL 39 39 34232 2 . VAL 40 40 34232 2 . PHE 41 41 34232 2 . VAL 42 42 34232 2 . THR 43 43 34232 2 . ARG 44 44 34232 2 . LYS 45 45 34232 2 . ASN 46 46 34232 2 . ARG 47 47 34232 2 . GLN 48 48 34232 2 . VAL 49 49 34232 2 . CYS 50 50 34232 2 . ALA 51 51 34232 2 . ASN 52 52 34232 2 . PRO 53 53 34232 2 . GLU 54 54 34232 2 . LYS 55 55 34232 2 . LYS 56 56 34232 2 . TRP 57 57 34232 2 . VAL 58 58 34232 2 . ARG 59 59 34232 2 . GLU 60 60 34232 2 . TYR 61 61 34232 2 . ILE 62 62 34232 2 . ASN 63 63 34232 2 . SER 64 64 34232 2 . LEU 65 65 34232 2 . SER 66 66 34232 2 . MET 67 67 34232 2 . SER 68 68 34232 2 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 34232 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34232 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CCL5, D17S136E, SCYA5' . 34232 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 34232 _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' . . . . . . . . . . . . . . . . 34232 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34232 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYS _Chem_comp.Entry_ID 34232 _Chem_comp.ID TYS _Chem_comp.Provenance PDB _Chem_comp.Name O-SULFO-L-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TYS _Chem_comp.PDB_code TYS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces STY _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code TYS _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _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 yes _Chem_comp.Formula 'C9 H11 N O6 S' _Chem_comp.Formula_weight 261.252 _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 CIQHWLTYGMYQQR-QMMMGPOBSA-N InChIKey InChI 1.03 34232 TYS InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 InChI InChI 1.03 34232 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 34232 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.370 34232 TYS O=C(O)C(N)Cc1ccc(OS(=O)(=O)O)cc1 SMILES ACDLabs 12.01 34232 TYS c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 34232 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 34232 TYS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 34232 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 34232 TYS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 16.013 . 1.950 . -4.617 . -3.373 1.476 -0.740 1 . 34232 TYS CA CA CA CA . C . . S 0 . . . 1 no no . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 34232 TYS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 34232 TYS CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 34232 TYS CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 34232 TYS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 34232 TYS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 34232 TYS CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 34232 TYS CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 34232 TYS OH OH OH OH . O . . N 0 . . . 1 no no . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 34232 TYS S S S S . S . . N 0 . . . 1 no no . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 34232 TYS O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 34232 TYS O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 34232 TYS O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 34232 TYS C C C C . C . . N 0 . . . 1 no no . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 34232 TYS O O O O . O . . N 0 . . . 1 no no . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 34232 TYS OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 34232 TYS H H H HN1 . H . . N 0 . . . 1 no no . . . . 16.765 . 2.034 . -5.270 . -3.941 1.710 -1.541 18 . 34232 TYS HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 15.490 . 1.122 . -4.817 . -3.600 2.063 0.048 19 . 34232 TYS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 17.061 . 2.821 . -3.038 . -3.260 -0.555 -1.263 20 . 34232 TYS HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . 14.786 . 0.864 . -2.549 . -2.755 0.387 1.594 21 . 34232 TYS HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . 15.800 . 1.595 . -1.260 . -2.728 -1.315 1.072 22 . 34232 TYS HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 34232 TYS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 34232 TYS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 34232 TYS HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 34232 TYS HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 10.813 . 8.313 . -0.621 . 4.487 -1.808 0.929 27 . 34232 TYS HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 34232 TYS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 34232 TYS 2 . SING N H no N 2 . 34232 TYS 3 . SING N HN2 no N 3 . 34232 TYS 4 . SING CA CB no N 4 . 34232 TYS 5 . SING CA C no N 5 . 34232 TYS 6 . SING CA HA no N 6 . 34232 TYS 7 . SING CB CG no N 7 . 34232 TYS 8 . SING CB HB2 no N 8 . 34232 TYS 9 . SING CB HB3 no N 9 . 34232 TYS 10 . DOUB CG CD1 yes N 10 . 34232 TYS 11 . SING CG CD2 yes N 11 . 34232 TYS 12 . SING CD1 CE1 yes N 12 . 34232 TYS 13 . SING CD1 HD1 no N 13 . 34232 TYS 14 . DOUB CD2 CE2 yes N 14 . 34232 TYS 15 . SING CD2 HD2 no N 15 . 34232 TYS 16 . DOUB CE1 CZ yes N 16 . 34232 TYS 17 . SING CE1 HE1 no N 17 . 34232 TYS 18 . SING CE2 CZ yes N 18 . 34232 TYS 19 . SING CE2 HE2 no N 19 . 34232 TYS 20 . SING CZ OH no N 20 . 34232 TYS 21 . SING OH S no N 21 . 34232 TYS 22 . DOUB S O1 no N 22 . 34232 TYS 23 . DOUB S O2 no N 23 . 34232 TYS 24 . SING S O3 no N 24 . 34232 TYS 25 . SING O3 HO3 no N 25 . 34232 TYS 26 . DOUB C O no N 26 . 34232 TYS 27 . SING C OXT no N 27 . 34232 TYS 28 . SING OXT HXT no N 28 . 34232 TYS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34232 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '120 uM [U-15N] CCL5(P9S)/Nt-CCR5(1-27)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 [U-15N] . . 1 $entity_1 . . 120 . . uM . . . . 34232 1 2 entity_2 [U-15N] . . 2 $entity_2 . . 120 . . uM . . . . 34232 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34232 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '120 uM [U-13C] CCL5(P9S)/Nt-CCR5(1-27)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 [U-13C] . . 1 $entity_1 . . 120 . . uM . . . . 34232 2 2 entity_2 [U-13C] . . 2 $entity_2 . . 120 . . uM . . . . 34232 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34232 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '120 uM U-15N;13C CCL5(P9S)/Nt-CCR5(1-27)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-15N; U-13C]' . . 1 $entity_1 . . 120 . . uM . . . . 34232 3 2 entity_2 '[U-15N; U-13C]' . . 2 $entity_2 . . 120 . . uM . . . . 34232 3 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 34232 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 130 . mM 34232 1 pH 4.8 . pH 34232 1 pressure 1 . atm 34232 1 temperature 310 . K 34232 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34232 _Sample_condition_list.ID 2 _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' 130 . mM 34232 2 pH 4.8 . pH 34232 2 pressure 1 . atm 34232 2 temperature 310 . K 34232 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 34232 _Sample_condition_list.ID 3 _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' 130 . mM 34232 3 pH 4.8 . pH 34232 3 pressure 1 . atm 34232 3 temperature 310 . K 34232 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34232 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 34232 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34232 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34232 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 34232 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34232 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34232 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34232 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34232 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34232 _Software.ID 4 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34232 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34232 4 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 34232 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34232 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 34232 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 34232 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 7 '3D HCC(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 8 '3D CCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 9 '2D 1H-1H NOESY (double filter)' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 11 '3D 1H-13C NOESY (edited/filtered)' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 12 '2D 1H-1H TOCSY (double filter)' no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34232 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 34232 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34232 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34232 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34232 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 34232 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 '3D HNCACB' . . . 34232 1 2 '3D CBCA(CO)NH' . . . 34232 1 3 '3D HNCA' . . . 34232 1 4 '3D HNCO' . . . 34232 1 5 '3D HCCH-TOCSY' . . . 34232 1 6 '3D 1H-15N TOCSY' . . . 34232 1 7 '3D HCC(CO)NH-TOCSY' . . . 34232 1 8 '3D CCH-TOCSY' . . . 34232 1 9 '2D 1H-1H NOESY (double filter)' . . . 34232 1 10 '3D 1H-15N NOESY' . . . 34232 1 11 '3D 1H-13C NOESY (edited/filtered)' . . . 34232 1 12 '2D 1H-1H TOCSY (double filter)' . . . 34232 1 13 '3D 1H-13C NOESY aliphatic' . . . 34232 1 14 '3D 1H-13C NOESY aromatic' . . . 34232 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP HB2 H 1 2.763 0.020 . 2 . . . . A 2 ASP HB2 . 34232 1 2 . 1 1 2 2 ASP HB3 H 1 2.683 0.020 . 2 . . . . A 2 ASP HB3 . 34232 1 3 . 1 1 3 3 TYR HB2 H 1 2.933 0.020 . 2 . . . . A 3 TYR HB2 . 34232 1 4 . 1 1 3 3 TYR HB3 H 1 3.061 0.020 . 2 . . . . A 3 TYR HB3 . 34232 1 5 . 1 1 3 3 TYR HD1 H 1 7.124 0.020 . 1 . . . . A 3 TYR HD1 . 34232 1 6 . 1 1 3 3 TYR HD2 H 1 7.124 0.020 . 1 . . . . A 3 TYR HD2 . 34232 1 7 . 1 1 3 3 TYR HE1 H 1 6.826 0.020 . 1 . . . . A 3 TYR HE1 . 34232 1 8 . 1 1 3 3 TYR HE2 H 1 6.826 0.020 . 1 . . . . A 3 TYR HE2 . 34232 1 9 . 1 1 4 4 GLN HB2 H 1 2.058 0.020 . 2 . . . . A 4 GLN HB2 . 34232 1 10 . 1 1 4 4 GLN HB3 H 1 1.953 0.020 . 2 . . . . A 4 GLN HB3 . 34232 1 11 . 1 1 4 4 GLN HG2 H 1 2.287 0.020 . 2 . . . . A 4 GLN HG2 . 34232 1 12 . 1 1 4 4 GLN HG3 H 1 2.283 0.020 . 2 . . . . A 4 GLN HG3 . 34232 1 13 . 1 1 4 4 GLN HE21 H 1 7.536 0.020 . 1 . . . . A 4 GLN HE21 . 34232 1 14 . 1 1 4 4 GLN HE22 H 1 7.536 0.020 . 1 . . . . A 4 GLN HE22 . 34232 1 15 . 1 1 5 5 VAL HB H 1 2.103 0.020 . 1 . . . . A 5 VAL HB . 34232 1 16 . 1 1 5 5 VAL HG11 H 1 0.950 0.020 . 1 . . . . A 5 VAL HG11 . 34232 1 17 . 1 1 5 5 VAL HG12 H 1 0.950 0.020 . 1 . . . . A 5 VAL HG12 . 34232 1 18 . 1 1 5 5 VAL HG13 H 1 0.950 0.020 . 1 . . . . A 5 VAL HG13 . 34232 1 19 . 1 1 5 5 VAL HG21 H 1 0.952 0.020 . 1 . . . . A 5 VAL HG21 . 34232 1 20 . 1 1 5 5 VAL HG22 H 1 0.952 0.020 . 1 . . . . A 5 VAL HG22 . 34232 1 21 . 1 1 5 5 VAL HG23 H 1 0.952 0.020 . 1 . . . . A 5 VAL HG23 . 34232 1 22 . 1 1 6 6 SER HB2 H 1 3.843 0.020 . 2 . . . . A 6 SER HB2 . 34232 1 23 . 1 1 6 6 SER HB3 H 1 3.855 0.020 . 2 . . . . A 6 SER HB3 . 34232 1 24 . 1 1 7 7 SER HB2 H 1 3.833 0.020 . 2 . . . . A 7 SER HB2 . 34232 1 25 . 1 1 7 7 SER HB3 H 1 3.842 0.020 . 2 . . . . A 7 SER HB3 . 34232 1 26 . 1 1 8 8 PRO HB2 H 1 1.752 0.020 . 2 . . . . A 8 PRO HB2 . 34232 1 27 . 1 1 8 8 PRO HB3 H 1 2.175 0.020 . 2 . . . . A 8 PRO HB3 . 34232 1 28 . 1 1 8 8 PRO HG2 H 1 1.986 0.020 . 1 . . . . A 8 PRO HG2 . 34232 1 29 . 1 1 8 8 PRO HG3 H 1 1.986 0.020 . 1 . . . . A 8 PRO HG3 . 34232 1 30 . 1 1 8 8 PRO HD2 H 1 3.715 0.020 . 2 . . . . A 8 PRO HD2 . 34232 1 31 . 1 1 8 8 PRO HD3 H 1 3.785 0.020 . 2 . . . . A 8 PRO HD3 . 34232 1 32 . 1 1 9 9 ILE HB H 1 1.699 0.020 . 1 . . . . A 9 ILE HB . 34232 1 33 . 1 1 9 9 ILE HG12 H 1 1.072 0.020 . 2 . . . . A 9 ILE HG12 . 34232 1 34 . 1 1 9 9 ILE HG13 H 1 1.320 0.020 . 2 . . . . A 9 ILE HG13 . 34232 1 35 . 1 1 9 9 ILE HG21 H 1 0.789 0.020 . 1 . . . . A 9 ILE HG21 . 34232 1 36 . 1 1 9 9 ILE HG22 H 1 0.789 0.020 . 1 . . . . A 9 ILE HG22 . 34232 1 37 . 1 1 9 9 ILE HG23 H 1 0.789 0.020 . 1 . . . . A 9 ILE HG23 . 34232 1 38 . 1 1 9 9 ILE HD11 H 1 0.735 0.020 . 1 . . . . A 9 ILE HD11 . 34232 1 39 . 1 1 9 9 ILE HD12 H 1 0.735 0.020 . 1 . . . . A 9 ILE HD12 . 34232 1 40 . 1 1 9 9 ILE HD13 H 1 0.735 0.020 . 1 . . . . A 9 ILE HD13 . 34232 1 41 . 1 1 10 10 TYS HB2 H 1 3.170 0.020 . 2 . . . . A 10 TYS HB2 . 34232 1 42 . 1 1 10 10 TYS HB3 H 1 2.946 0.020 . 2 . . . . A 10 TYS HB3 . 34232 1 43 . 1 1 10 10 TYS HD1 H 1 7.232 0.020 . 3 . . . . A 10 TYS HD1 . 34232 1 44 . 1 1 10 10 TYS HD2 H 1 7.232 0.020 . 3 . . . . A 10 TYS HD2 . 34232 1 45 . 1 1 10 10 TYS HE1 H 1 7.197 0.020 . 1 . . . . A 10 TYS HE1 . 34232 1 46 . 1 1 10 10 TYS HE2 H 1 7.197 0.020 . 1 . . . . A 10 TYS HE2 . 34232 1 47 . 1 1 11 11 ASP HB2 H 1 2.641 0.020 . 2 . . . . A 11 ASP HB2 . 34232 1 48 . 1 1 11 11 ASP HB3 H 1 2.781 0.020 . 2 . . . . A 11 ASP HB3 . 34232 1 49 . 1 1 12 12 ILE HB H 1 1.863 0.020 . 1 . . . . A 12 ILE HB . 34232 1 50 . 1 1 12 12 ILE HG12 H 1 1.191 0.020 . 2 . . . . A 12 ILE HG12 . 34232 1 51 . 1 1 12 12 ILE HG13 H 1 1.430 0.020 . 2 . . . . A 12 ILE HG13 . 34232 1 52 . 1 1 12 12 ILE HG21 H 1 0.896 0.020 . 1 . . . . A 12 ILE HG21 . 34232 1 53 . 1 1 12 12 ILE HG22 H 1 0.896 0.020 . 1 . . . . A 12 ILE HG22 . 34232 1 54 . 1 1 12 12 ILE HG23 H 1 0.896 0.020 . 1 . . . . A 12 ILE HG23 . 34232 1 55 . 1 1 12 12 ILE HD11 H 1 0.834 0.020 . 1 . . . . A 12 ILE HD11 . 34232 1 56 . 1 1 12 12 ILE HD12 H 1 0.834 0.020 . 1 . . . . A 12 ILE HD12 . 34232 1 57 . 1 1 12 12 ILE HD13 H 1 0.834 0.020 . 1 . . . . A 12 ILE HD13 . 34232 1 58 . 1 1 13 13 ASN HB2 H 1 2.673 0.020 . 1 . . . . A 13 ASN HB2 . 34232 1 59 . 1 1 13 13 ASN HB3 H 1 2.673 0.020 . 1 . . . . A 13 ASN HB3 . 34232 1 60 . 1 1 13 13 ASN HD21 H 1 7.601 0.020 . 1 . . . . A 13 ASN HD21 . 34232 1 61 . 1 1 13 13 ASN HD22 H 1 6.858 0.020 . 1 . . . . A 13 ASN HD22 . 34232 1 62 . 1 1 14 14 TYS HB2 H 1 3.006 0.020 . 2 . . . . A 14 TYS HB2 . 34232 1 63 . 1 1 14 14 TYS HB3 H 1 2.959 0.020 . 2 . . . . A 14 TYS HB3 . 34232 1 64 . 1 1 14 14 TYS HD1 H 1 7.064 0.020 . 1 . . . . A 14 TYS HD1 . 34232 1 65 . 1 1 14 14 TYS HD2 H 1 7.064 0.020 . 1 . . . . A 14 TYS HD2 . 34232 1 66 . 1 1 14 14 TYS HE1 H 1 7.170 0.020 . 1 . . . . A 14 TYS HE1 . 34232 1 67 . 1 1 14 14 TYS HE2 H 1 7.170 0.020 . 1 . . . . A 14 TYS HE2 . 34232 1 68 . 1 1 15 15 TYR HB2 H 1 2.952 0.020 . 2 . . . . A 15 TYR HB2 . 34232 1 69 . 1 1 15 15 TYR HB3 H 1 3.106 0.020 . 2 . . . . A 15 TYR HB3 . 34232 1 70 . 1 1 15 15 TYR HD1 H 1 7.153 0.020 . 1 . . . . A 15 TYR HD1 . 34232 1 71 . 1 1 15 15 TYR HD2 H 1 7.153 0.020 . 1 . . . . A 15 TYR HD2 . 34232 1 72 . 1 1 15 15 TYR HE1 H 1 6.844 0.020 . 1 . . . . A 15 TYR HE1 . 34232 1 73 . 1 1 15 15 TYR HE2 H 1 6.844 0.020 . 1 . . . . A 15 TYR HE2 . 34232 1 74 . 1 1 16 16 THR HB H 1 4.234 0.020 . 1 . . . . A 16 THR HB . 34232 1 75 . 1 1 16 16 THR HG21 H 1 1.183 0.020 . 1 . . . . A 16 THR HG21 . 34232 1 76 . 1 1 16 16 THR HG22 H 1 1.183 0.020 . 1 . . . . A 16 THR HG22 . 34232 1 77 . 1 1 16 16 THR HG23 H 1 1.183 0.020 . 1 . . . . A 16 THR HG23 . 34232 1 78 . 1 1 17 17 SER HB2 H 1 3.871 0.020 . 2 . . . . A 17 SER HB2 . 34232 1 79 . 1 1 17 17 SER HB3 H 1 3.876 0.020 . 2 . . . . A 17 SER HB3 . 34232 1 80 . 1 1 18 18 GLU HB2 H 1 1.920 0.020 . 2 . . . . A 18 GLU HB2 . 34232 1 81 . 1 1 18 18 GLU HB3 H 1 2.106 0.020 . 2 . . . . A 18 GLU HB3 . 34232 1 82 . 1 1 18 18 GLU HG2 H 1 2.307 0.020 . 2 . . . . A 18 GLU HG2 . 34232 1 83 . 1 1 18 18 GLU HG3 H 1 2.297 0.020 . 2 . . . . A 18 GLU HG3 . 34232 1 84 . 1 1 19 19 PRO HB2 H 1 1.904 0.020 . 2 . . . . A 19 PRO HB2 . 34232 1 85 . 1 1 19 19 PRO HB3 H 1 2.264 0.020 . 2 . . . . A 19 PRO HB3 . 34232 1 86 . 1 1 19 19 PRO HG2 H 1 2.061 0.020 . 2 . . . . A 19 PRO HG2 . 34232 1 87 . 1 1 19 19 PRO HG3 H 1 2.034 0.020 . 2 . . . . A 19 PRO HG3 . 34232 1 88 . 1 1 19 19 PRO HD2 H 1 3.681 0.020 . 2 . . . . A 19 PRO HD2 . 34232 1 89 . 1 1 19 19 PRO HD3 H 1 3.787 0.020 . 2 . . . . A 19 PRO HD3 . 34232 1 90 . 1 1 20 20 ALA HB1 H 1 1.396 0.020 . 1 . . . . A 20 ALA HB1 . 34232 1 91 . 1 1 20 20 ALA HB2 H 1 1.396 0.020 . 1 . . . . A 20 ALA HB2 . 34232 1 92 . 1 1 20 20 ALA HB3 H 1 1.396 0.020 . 1 . . . . A 20 ALA HB3 . 34232 1 93 . 1 1 21 21 GLN HB2 H 1 1.985 0.020 . 2 . . . . A 21 GLN HB2 . 34232 1 94 . 1 1 21 21 GLN HB3 H 1 2.104 0.020 . 2 . . . . A 21 GLN HB3 . 34232 1 95 . 1 1 21 21 GLN HG2 H 1 2.365 0.020 . 2 . . . . A 21 GLN HG2 . 34232 1 96 . 1 1 21 21 GLN HG3 H 1 2.357 0.020 . 2 . . . . A 21 GLN HG3 . 34232 1 97 . 1 1 21 21 GLN HE21 H 1 7.551 0.020 . 1 . . . . A 21 GLN HE21 . 34232 1 98 . 1 1 21 21 GLN HE22 H 1 7.551 0.020 . 1 . . . . A 21 GLN HE22 . 34232 1 99 . 1 1 22 22 LYS HB2 H 1 1.741 0.020 . 2 . . . . A 22 LYS HB2 . 34232 1 100 . 1 1 22 22 LYS HB3 H 1 1.830 0.020 . 2 . . . . A 22 LYS HB3 . 34232 1 101 . 1 1 22 22 LYS HG2 H 1 1.385 0.020 . 2 . . . . A 22 LYS HG2 . 34232 1 102 . 1 1 22 22 LYS HG3 H 1 1.433 0.020 . 2 . . . . A 22 LYS HG3 . 34232 1 103 . 1 1 22 22 LYS HD2 H 1 1.736 0.020 . 2 . . . . A 22 LYS HD2 . 34232 1 104 . 1 1 22 22 LYS HD3 H 1 1.680 0.020 . 2 . . . . A 22 LYS HD3 . 34232 1 105 . 1 1 22 22 LYS HE2 H 1 2.993 0.020 . 2 . . . . A 22 LYS HE2 . 34232 1 106 . 1 1 22 22 LYS HE3 H 1 2.984 0.020 . 2 . . . . A 22 LYS HE3 . 34232 1 107 . 1 1 23 23 ILE HB H 1 1.853 0.020 . 1 . . . . A 23 ILE HB . 34232 1 108 . 1 1 23 23 ILE HG12 H 1 1.177 0.020 . 2 . . . . A 23 ILE HG12 . 34232 1 109 . 1 1 23 23 ILE HG13 H 1 1.442 0.020 . 2 . . . . A 23 ILE HG13 . 34232 1 110 . 1 1 23 23 ILE HG21 H 1 0.896 0.020 . 1 . . . . A 23 ILE HG21 . 34232 1 111 . 1 1 23 23 ILE HG22 H 1 0.896 0.020 . 1 . . . . A 23 ILE HG22 . 34232 1 112 . 1 1 23 23 ILE HG23 H 1 0.896 0.020 . 1 . . . . A 23 ILE HG23 . 34232 1 113 . 1 1 23 23 ILE HD11 H 1 0.852 0.020 . 1 . . . . A 23 ILE HD11 . 34232 1 114 . 1 1 23 23 ILE HD12 H 1 0.852 0.020 . 1 . . . . A 23 ILE HD12 . 34232 1 115 . 1 1 23 23 ILE HD13 H 1 0.852 0.020 . 1 . . . . A 23 ILE HD13 . 34232 1 116 . 1 1 24 24 ASN HB2 H 1 2.726 0.020 . 2 . . . . A 24 ASN HB2 . 34232 1 117 . 1 1 24 24 ASN HB3 H 1 2.829 0.020 . 2 . . . . A 24 ASN HB3 . 34232 1 118 . 1 1 24 24 ASN HD21 H 1 7.542 0.020 . 1 . . . . A 24 ASN HD21 . 34232 1 119 . 1 1 24 24 ASN HD22 H 1 6.858 0.020 . 1 . . . . A 24 ASN HD22 . 34232 1 120 . 1 1 25 25 VAL HB H 1 2.095 0.020 . 1 . . . . A 25 VAL HB . 34232 1 121 . 1 1 25 25 VAL HG11 H 1 0.924 0.020 . 1 . . . . A 25 VAL HG11 . 34232 1 122 . 1 1 25 25 VAL HG12 H 1 0.924 0.020 . 1 . . . . A 25 VAL HG12 . 34232 1 123 . 1 1 25 25 VAL HG13 H 1 0.924 0.020 . 1 . . . . A 25 VAL HG13 . 34232 1 124 . 1 1 25 25 VAL HG21 H 1 0.922 0.020 . 1 . . . . A 25 VAL HG21 . 34232 1 125 . 1 1 25 25 VAL HG22 H 1 0.922 0.020 . 1 . . . . A 25 VAL HG22 . 34232 1 126 . 1 1 25 25 VAL HG23 H 1 0.922 0.020 . 1 . . . . A 25 VAL HG23 . 34232 1 127 . 1 1 26 26 LYS HB2 H 1 1.760 0.020 . 2 . . . . A 26 LYS HB2 . 34232 1 128 . 1 1 26 26 LYS HB3 H 1 1.862 0.020 . 2 . . . . A 26 LYS HB3 . 34232 1 129 . 1 1 26 26 LYS HG2 H 1 1.463 0.020 . 2 . . . . A 26 LYS HG2 . 34232 1 130 . 1 1 26 26 LYS HG3 H 1 1.467 0.020 . 2 . . . . A 26 LYS HG3 . 34232 1 131 . 1 1 26 26 LYS HD2 H 1 1.691 0.020 . 2 . . . . A 26 LYS HD2 . 34232 1 132 . 1 1 26 26 LYS HD3 H 1 1.700 0.020 . 2 . . . . A 26 LYS HD3 . 34232 1 133 . 1 1 26 26 LYS HE2 H 1 3.000 0.020 . 2 . . . . A 26 LYS HE2 . 34232 1 134 . 1 1 26 26 LYS HE3 H 1 3.008 0.020 . 2 . . . . A 26 LYS HE3 . 34232 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 34232 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 ; Not included in the loop: 1 0 (1) ? GLY C C 169.626 0.3 1 2 0 (1) ? GLY CA C 42.858 0.3 1 3 0 (1) ? GLY HA2 H 3.879 0.020 2 4 0 (1) ? GLY HA3 H 3.890 0.020 2 ; _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 '3D HNCACB' . . . 34232 2 2 '3D CBCA(CO)NH' . . . 34232 2 3 '3D HNCA' . . . 34232 2 4 '3D HNCO' . . . 34232 2 5 '3D HCCH-TOCSY' . . . 34232 2 6 '3D 1H-15N TOCSY' . . . 34232 2 7 '3D HCC(CO)NH-TOCSY' . . . 34232 2 8 '3D CCH-TOCSY' . . . 34232 2 9 '2D 1H-1H NOESY (double filter)' . . . 34232 2 10 '3D 1H-15N NOESY' . . . 34232 2 11 '3D 1H-13C NOESY (edited/filtered)' . . . 34232 2 12 '2D 1H-1H TOCSY (double filter)' . . . 34232 2 13 '3D 1H-13C NOESY aliphatic' . . . 34232 2 14 '3D 1H-13C NOESY aromatic' . . . 34232 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 SER H H 1 8.592 0.020 . 1 . . . . B 1 SER H1 . 34232 2 2 . 2 2 1 1 SER HA H 1 4.842 0.020 . 1 . . . . B 1 SER HA . 34232 2 3 . 2 2 1 1 SER HB2 H 1 3.863 0.020 . 2 . . . . B 1 SER HB2 . 34232 2 4 . 2 2 1 1 SER HB3 H 1 4.700 0.020 . 2 . . . . B 1 SER HB3 . 34232 2 5 . 2 2 1 1 SER CA C 13 56.085 0.3 . 1 . . . . B 1 SER CA . 34232 2 6 . 2 2 1 1 SER CB C 13 63.241 0.3 . 1 . . . . B 1 SER CB . 34232 2 7 . 2 2 1 1 SER N N 15 116.611 0.3 . 1 . . . . B 1 SER N . 34232 2 8 . 2 2 2 2 PRO HA H 1 4.431 0.020 . 1 . . . . B 2 PRO HA . 34232 2 9 . 2 2 2 2 PRO HB2 H 1 1.674 0.020 . 2 . . . . B 2 PRO HB2 . 34232 2 10 . 2 2 2 2 PRO HB3 H 1 2.239 0.020 . 2 . . . . B 2 PRO HB3 . 34232 2 11 . 2 2 2 2 PRO HG2 H 1 1.753 0.020 . 2 . . . . B 2 PRO HG2 . 34232 2 12 . 2 2 2 2 PRO HG3 H 1 1.933 0.020 . 2 . . . . B 2 PRO HG3 . 34232 2 13 . 2 2 2 2 PRO HD2 H 1 3.590 0.020 . 2 . . . . B 2 PRO HD2 . 34232 2 14 . 2 2 2 2 PRO HD3 H 1 3.719 0.020 . 2 . . . . B 2 PRO HD3 . 34232 2 15 . 2 2 2 2 PRO C C 13 176.104 0.3 . 1 . . . . B 2 PRO C . 34232 2 16 . 2 2 2 2 PRO CA C 13 63.343 0.3 . 1 . . . . B 2 PRO CA . 34232 2 17 . 2 2 2 2 PRO CB C 13 31.864 0.3 . 1 . . . . B 2 PRO CB . 34232 2 18 . 2 2 2 2 PRO CG C 13 26.759 0.3 . 1 . . . . B 2 PRO CG . 34232 2 19 . 2 2 2 2 PRO CD C 13 50.522 0.3 . 1 . . . . B 2 PRO CD . 34232 2 20 . 2 2 3 3 TYR H H 1 7.918 0.020 . 1 . . . . B 3 TYR H . 34232 2 21 . 2 2 3 3 TYR HA H 1 4.653 0.020 . 1 . . . . B 3 TYR HA . 34232 2 22 . 2 2 3 3 TYR HB2 H 1 2.873 0.020 . 2 . . . . B 3 TYR HB2 . 34232 2 23 . 2 2 3 3 TYR HB3 H 1 3.088 0.020 . 2 . . . . B 3 TYR HB3 . 34232 2 24 . 2 2 3 3 TYR HD1 H 1 7.115 0.020 . 1 . . . . B 3 TYR HD1 . 34232 2 25 . 2 2 3 3 TYR HD2 H 1 7.115 0.020 . 1 . . . . B 3 TYR HD2 . 34232 2 26 . 2 2 3 3 TYR HE1 H 1 6.828 0.020 . 1 . . . . B 3 TYR HE1 . 34232 2 27 . 2 2 3 3 TYR HE2 H 1 6.828 0.020 . 1 . . . . B 3 TYR HE2 . 34232 2 28 . 2 2 3 3 TYR C C 13 175.565 0.3 . 1 . . . . B 3 TYR C . 34232 2 29 . 2 2 3 3 TYR CA C 13 57.328 0.3 . 1 . . . . B 3 TYR CA . 34232 2 30 . 2 2 3 3 TYR CB C 13 38.649 0.3 . 1 . . . . B 3 TYR CB . 34232 2 31 . 2 2 3 3 TYR CD1 C 13 133.071 0.3 . 1 . . . . B 3 TYR CD1 . 34232 2 32 . 2 2 3 3 TYR CD2 C 13 133.071 0.3 . 1 . . . . B 3 TYR CD2 . 34232 2 33 . 2 2 3 3 TYR CE1 C 13 118.077 0.3 . 1 . . . . B 3 TYR CE1 . 34232 2 34 . 2 2 3 3 TYR CE2 C 13 118.077 0.3 . 1 . . . . B 3 TYR CE2 . 34232 2 35 . 2 2 3 3 TYR N N 15 118.966 0.3 . 1 . . . . B 3 TYR N . 34232 2 36 . 2 2 4 4 SER H H 1 8.000 0.020 . 1 . . . . B 4 SER H . 34232 2 37 . 2 2 4 4 SER HA H 1 4.404 0.020 . 1 . . . . B 4 SER HA . 34232 2 38 . 2 2 4 4 SER HB2 H 1 3.856 0.020 . 2 . . . . B 4 SER HB2 . 34232 2 39 . 2 2 4 4 SER HB3 H 1 3.898 0.020 . 2 . . . . B 4 SER HB3 . 34232 2 40 . 2 2 4 4 SER C C 13 174.238 0.3 . 1 . . . . B 4 SER C . 34232 2 41 . 2 2 4 4 SER CA C 13 58.230 0.3 . 1 . . . . B 4 SER CA . 34232 2 42 . 2 2 4 4 SER CB C 13 64.011 0.3 . 1 . . . . B 4 SER CB . 34232 2 43 . 2 2 4 4 SER N N 15 116.775 0.3 . 1 . . . . B 4 SER N . 34232 2 44 . 2 2 5 5 SER H H 1 8.264 0.020 . 1 . . . . B 5 SER H . 34232 2 45 . 2 2 5 5 SER HA H 1 4.467 0.020 . 1 . . . . B 5 SER HA . 34232 2 46 . 2 2 5 5 SER HB2 H 1 3.855 0.020 . 2 . . . . B 5 SER HB2 . 34232 2 47 . 2 2 5 5 SER HB3 H 1 4.427 0.020 . 2 . . . . B 5 SER HB3 . 34232 2 48 . 2 2 5 5 SER C C 13 174.023 0.3 . 1 . . . . B 5 SER C . 34232 2 49 . 2 2 5 5 SER CA C 13 58.218 0.3 . 1 . . . . B 5 SER CA . 34232 2 50 . 2 2 5 5 SER CB C 13 63.839 0.3 . 1 . . . . B 5 SER CB . 34232 2 51 . 2 2 5 5 SER N N 15 117.803 0.3 . 1 . . . . B 5 SER N . 34232 2 52 . 2 2 6 6 ASP H H 1 8.265 0.020 . 1 . . . . B 6 ASP H . 34232 2 53 . 2 2 6 6 ASP HA H 1 4.679 0.020 . 1 . . . . B 6 ASP HA . 34232 2 54 . 2 2 6 6 ASP HB2 H 1 2.789 0.020 . 2 . . . . B 6 ASP HB2 . 34232 2 55 . 2 2 6 6 ASP HB3 H 1 2.684 0.020 . 2 . . . . B 6 ASP HB3 . 34232 2 56 . 2 2 6 6 ASP C C 13 176.473 0.3 . 1 . . . . B 6 ASP C . 34232 2 57 . 2 2 6 6 ASP CA C 13 54.110 0.3 . 1 . . . . B 6 ASP CA . 34232 2 58 . 2 2 6 6 ASP CB C 13 40.904 0.3 . 1 . . . . B 6 ASP CB . 34232 2 59 . 2 2 6 6 ASP N N 15 121.839 0.3 . 1 . . . . B 6 ASP N . 34232 2 60 . 2 2 7 7 THR H H 1 8.077 0.020 . 1 . . . . B 7 THR H . 34232 2 61 . 2 2 7 7 THR HA H 1 4.438 0.020 . 1 . . . . B 7 THR HA . 34232 2 62 . 2 2 7 7 THR HB H 1 4.317 0.020 . 1 . . . . B 7 THR HB . 34232 2 63 . 2 2 7 7 THR HG21 H 1 1.161 0.020 . 1 . . . . B 7 THR HG21 . 34232 2 64 . 2 2 7 7 THR HG22 H 1 1.161 0.020 . 1 . . . . B 7 THR HG22 . 34232 2 65 . 2 2 7 7 THR HG23 H 1 1.161 0.020 . 1 . . . . B 7 THR HG23 . 34232 2 66 . 2 2 7 7 THR C C 13 174.733 0.3 . 1 . . . . B 7 THR C . 34232 2 67 . 2 2 7 7 THR CA C 13 61.952 0.3 . 1 . . . . B 7 THR CA . 34232 2 68 . 2 2 7 7 THR CB C 13 69.481 0.3 . 1 . . . . B 7 THR CB . 34232 2 69 . 2 2 7 7 THR CG2 C 13 21.266 0.3 . 1 . . . . B 7 THR CG2 . 34232 2 70 . 2 2 7 7 THR N N 15 113.587 0.3 . 1 . . . . B 7 THR N . 34232 2 71 . 2 2 8 8 THR H H 1 8.191 0.020 . 1 . . . . B 8 THR H . 34232 2 72 . 2 2 8 8 THR HA H 1 4.434 0.020 . 1 . . . . B 8 THR HA . 34232 2 73 . 2 2 8 8 THR HB H 1 4.308 0.020 . 1 . . . . B 8 THR HB . 34232 2 74 . 2 2 8 8 THR HG21 H 1 1.221 0.020 . 1 . . . . B 8 THR HG21 . 34232 2 75 . 2 2 8 8 THR HG22 H 1 1.221 0.020 . 1 . . . . B 8 THR HG22 . 34232 2 76 . 2 2 8 8 THR HG23 H 1 1.221 0.020 . 1 . . . . B 8 THR HG23 . 34232 2 77 . 2 2 8 8 THR C C 13 174.252 0.3 . 1 . . . . B 8 THR C . 34232 2 78 . 2 2 8 8 THR CA C 13 62.232 0.3 . 1 . . . . B 8 THR CA . 34232 2 79 . 2 2 8 8 THR CB C 13 69.778 0.3 . 1 . . . . B 8 THR CB . 34232 2 80 . 2 2 8 8 THR CG2 C 13 23.854 0.3 . 1 . . . . B 8 THR CG2 . 34232 2 81 . 2 2 8 8 THR N N 15 115.374 0.3 . 1 . . . . B 8 THR N . 34232 2 82 . 2 2 9 9 SER H H 1 8.073 0.020 . 1 . . . . B 9 SER H . 34232 2 83 . 2 2 9 9 SER HA H 1 4.670 0.020 . 1 . . . . B 9 SER HA . 34232 2 84 . 2 2 9 9 SER HB2 H 1 3.859 0.020 . 2 . . . . B 9 SER HB2 . 34232 2 85 . 2 2 9 9 SER HB3 H 1 4.400 0.020 . 2 . . . . B 9 SER HB3 . 34232 2 86 . 2 2 9 9 SER C C 13 173.533 0.3 . 1 . . . . B 9 SER C . 34232 2 87 . 2 2 9 9 SER CA C 13 58.307 0.3 . 1 . . . . B 9 SER CA . 34232 2 88 . 2 2 9 9 SER CB C 13 63.828 0.3 . 1 . . . . B 9 SER CB . 34232 2 89 . 2 2 9 9 SER N N 15 118.593 0.3 . 1 . . . . B 9 SER N . 34232 2 90 . 2 2 10 10 CYS H H 1 8.281 0.020 . 1 . . . . B 10 CYS H . 34232 2 91 . 2 2 10 10 CYS HA H 1 5.121 0.020 . 1 . . . . B 10 CYS HA . 34232 2 92 . 2 2 10 10 CYS HB2 H 1 2.522 0.020 . 2 . . . . B 10 CYS HB2 . 34232 2 93 . 2 2 10 10 CYS HB3 H 1 3.281 0.020 . 2 . . . . B 10 CYS HB3 . 34232 2 94 . 2 2 10 10 CYS C C 13 173.588 0.3 . 1 . . . . B 10 CYS C . 34232 2 95 . 2 2 10 10 CYS CA C 13 51.925 0.3 . 1 . . . . B 10 CYS CA . 34232 2 96 . 2 2 10 10 CYS CB C 13 39.922 0.3 . 1 . . . . B 10 CYS CB . 34232 2 97 . 2 2 10 10 CYS N N 15 119.279 0.3 . 1 . . . . B 10 CYS N . 34232 2 98 . 2 2 11 11 CYS H H 1 9.192 0.020 . 1 . . . . B 11 CYS H . 34232 2 99 . 2 2 11 11 CYS HA H 1 4.667 0.020 . 1 . . . . B 11 CYS HA . 34232 2 100 . 2 2 11 11 CYS HB2 H 1 2.475 0.020 . 2 . . . . B 11 CYS HB2 . 34232 2 101 . 2 2 11 11 CYS HB3 H 1 2.933 0.020 . 2 . . . . B 11 CYS HB3 . 34232 2 102 . 2 2 11 11 CYS C C 13 174.481 0.3 . 1 . . . . B 11 CYS C . 34232 2 103 . 2 2 11 11 CYS CA C 13 56.036 0.3 . 1 . . . . B 11 CYS CA . 34232 2 104 . 2 2 11 11 CYS CB C 13 44.400 0.3 . 1 . . . . B 11 CYS CB . 34232 2 105 . 2 2 11 11 CYS N N 15 118.490 0.3 . 1 . . . . B 11 CYS N . 34232 2 106 . 2 2 12 12 PHE H H 1 9.141 0.020 . 1 . . . . B 12 PHE H . 34232 2 107 . 2 2 12 12 PHE HA H 1 4.300 0.020 . 1 . . . . B 12 PHE HA . 34232 2 108 . 2 2 12 12 PHE HB2 H 1 2.762 0.020 . 2 . . . . B 12 PHE HB2 . 34232 2 109 . 2 2 12 12 PHE HB3 H 1 3.285 0.020 . 2 . . . . B 12 PHE HB3 . 34232 2 110 . 2 2 12 12 PHE HD1 H 1 7.238 0.020 . 1 . . . . B 12 PHE HD1 . 34232 2 111 . 2 2 12 12 PHE HD2 H 1 7.238 0.020 . 1 . . . . B 12 PHE HD2 . 34232 2 112 . 2 2 12 12 PHE HE1 H 1 7.254 0.020 . 1 . . . . B 12 PHE HE1 . 34232 2 113 . 2 2 12 12 PHE HE2 H 1 7.254 0.020 . 1 . . . . B 12 PHE HE2 . 34232 2 114 . 2 2 12 12 PHE HZ H 1 7.281 0.020 . 1 . . . . B 12 PHE HZ . 34232 2 115 . 2 2 12 12 PHE C C 13 173.290 0.3 . 1 . . . . B 12 PHE C . 34232 2 116 . 2 2 12 12 PHE CA C 13 58.004 0.3 . 1 . . . . B 12 PHE CA . 34232 2 117 . 2 2 12 12 PHE CB C 13 40.232 0.3 . 1 . . . . B 12 PHE CB . 34232 2 118 . 2 2 12 12 PHE CD1 C 13 131.786 0.3 . 1 . . . . B 12 PHE CD1 . 34232 2 119 . 2 2 12 12 PHE CD2 C 13 131.786 0.3 . 1 . . . . B 12 PHE CD2 . 34232 2 120 . 2 2 12 12 PHE CE1 C 13 131.684 0.3 . 1 . . . . B 12 PHE CE1 . 34232 2 121 . 2 2 12 12 PHE CE2 C 13 131.684 0.3 . 1 . . . . B 12 PHE CE2 . 34232 2 122 . 2 2 12 12 PHE CZ C 13 129.529 0.3 . 1 . . . . B 12 PHE CZ . 34232 2 123 . 2 2 12 12 PHE N N 15 121.119 0.3 . 1 . . . . B 12 PHE N . 34232 2 124 . 2 2 13 13 ALA H H 1 7.544 0.020 . 1 . . . . B 13 ALA H . 34232 2 125 . 2 2 13 13 ALA HA H 1 4.228 0.020 . 1 . . . . B 13 ALA HA . 34232 2 126 . 2 2 13 13 ALA HB1 H 1 1.299 0.020 . 1 . . . . B 13 ALA HB1 . 34232 2 127 . 2 2 13 13 ALA HB2 H 1 1.299 0.020 . 1 . . . . B 13 ALA HB2 . 34232 2 128 . 2 2 13 13 ALA HB3 H 1 1.299 0.020 . 1 . . . . B 13 ALA HB3 . 34232 2 129 . 2 2 13 13 ALA C C 13 174.344 0.3 . 1 . . . . B 13 ALA C . 34232 2 130 . 2 2 13 13 ALA CA C 13 50.780 0.3 . 1 . . . . B 13 ALA CA . 34232 2 131 . 2 2 13 13 ALA CB C 13 21.557 0.3 . 1 . . . . B 13 ALA CB . 34232 2 132 . 2 2 13 13 ALA N N 15 122.287 0.3 . 1 . . . . B 13 ALA N . 34232 2 133 . 2 2 14 14 TYR H H 1 8.218 0.020 . 1 . . . . B 14 TYR H . 34232 2 134 . 2 2 14 14 TYR HA H 1 4.960 0.020 . 1 . . . . B 14 TYR HA . 34232 2 135 . 2 2 14 14 TYR HB2 H 1 2.718 0.020 . 2 . . . . B 14 TYR HB2 . 34232 2 136 . 2 2 14 14 TYR HB3 H 1 3.161 0.020 . 2 . . . . B 14 TYR HB3 . 34232 2 137 . 2 2 14 14 TYR HD1 H 1 6.852 0.020 . 1 . . . . B 14 TYR HD1 . 34232 2 138 . 2 2 14 14 TYR HD2 H 1 6.852 0.020 . 1 . . . . B 14 TYR HD2 . 34232 2 139 . 2 2 14 14 TYR HE1 H 1 6.766 0.020 . 1 . . . . B 14 TYR HE1 . 34232 2 140 . 2 2 14 14 TYR HE2 H 1 6.766 0.020 . 1 . . . . B 14 TYR HE2 . 34232 2 141 . 2 2 14 14 TYR C C 13 176.679 0.3 . 1 . . . . B 14 TYR C . 34232 2 142 . 2 2 14 14 TYR CA C 13 54.830 0.3 . 1 . . . . B 14 TYR CA . 34232 2 143 . 2 2 14 14 TYR CB C 13 41.411 0.3 . 1 . . . . B 14 TYR CB . 34232 2 144 . 2 2 14 14 TYR CD1 C 13 133.115 0.3 . 1 . . . . B 14 TYR CD1 . 34232 2 145 . 2 2 14 14 TYR CD2 C 13 133.115 0.3 . 1 . . . . B 14 TYR CD2 . 34232 2 146 . 2 2 14 14 TYR CE1 C 13 117.123 0.3 . 1 . . . . B 14 TYR CE1 . 34232 2 147 . 2 2 14 14 TYR CE2 C 13 117.123 0.3 . 1 . . . . B 14 TYR CE2 . 34232 2 148 . 2 2 14 14 TYR N N 15 115.522 0.3 . 1 . . . . B 14 TYR N . 34232 2 149 . 2 2 15 15 ILE H H 1 8.850 0.020 . 1 . . . . B 15 ILE H . 34232 2 150 . 2 2 15 15 ILE HA H 1 4.373 0.020 . 1 . . . . B 15 ILE HA . 34232 2 151 . 2 2 15 15 ILE HB H 1 2.064 0.020 . 1 . . . . B 15 ILE HB . 34232 2 152 . 2 2 15 15 ILE HG12 H 1 1.683 0.020 . 2 . . . . B 15 ILE HG12 . 34232 2 153 . 2 2 15 15 ILE HG13 H 1 1.693 0.020 . 2 . . . . B 15 ILE HG13 . 34232 2 154 . 2 2 15 15 ILE HG21 H 1 1.268 0.020 . 1 . . . . B 15 ILE HG21 . 34232 2 155 . 2 2 15 15 ILE HG22 H 1 1.268 0.020 . 1 . . . . B 15 ILE HG22 . 34232 2 156 . 2 2 15 15 ILE HG23 H 1 1.268 0.020 . 1 . . . . B 15 ILE HG23 . 34232 2 157 . 2 2 15 15 ILE HD11 H 1 1.037 0.020 . 1 . . . . B 15 ILE HD11 . 34232 2 158 . 2 2 15 15 ILE HD12 H 1 1.037 0.020 . 1 . . . . B 15 ILE HD12 . 34232 2 159 . 2 2 15 15 ILE HD13 H 1 1.037 0.020 . 1 . . . . B 15 ILE HD13 . 34232 2 160 . 2 2 15 15 ILE C C 13 175.603 0.3 . 1 . . . . B 15 ILE C . 34232 2 161 . 2 2 15 15 ILE CA C 13 61.340 0.3 . 1 . . . . B 15 ILE CA . 34232 2 162 . 2 2 15 15 ILE CB C 13 38.867 0.3 . 1 . . . . B 15 ILE CB . 34232 2 163 . 2 2 15 15 ILE CG1 C 13 28.820 0.3 . 1 . . . . B 15 ILE CG1 . 34232 2 164 . 2 2 15 15 ILE CG2 C 13 17.586 0.3 . 1 . . . . B 15 ILE CG2 . 34232 2 165 . 2 2 15 15 ILE CD1 C 13 14.576 0.3 . 1 . . . . B 15 ILE CD1 . 34232 2 166 . 2 2 15 15 ILE N N 15 121.861 0.3 . 1 . . . . B 15 ILE N . 34232 2 167 . 2 2 16 16 ALA H H 1 8.568 0.020 . 1 . . . . B 16 ALA H . 34232 2 168 . 2 2 16 16 ALA HA H 1 4.467 0.020 . 1 . . . . B 16 ALA HA . 34232 2 169 . 2 2 16 16 ALA HB1 H 1 1.509 0.020 . 1 . . . . B 16 ALA HB1 . 34232 2 170 . 2 2 16 16 ALA HB2 H 1 1.509 0.020 . 1 . . . . B 16 ALA HB2 . 34232 2 171 . 2 2 16 16 ALA HB3 H 1 1.509 0.020 . 1 . . . . B 16 ALA HB3 . 34232 2 172 . 2 2 16 16 ALA C C 13 177.334 0.3 . 1 . . . . B 16 ALA C . 34232 2 173 . 2 2 16 16 ALA CA C 13 53.645 0.3 . 1 . . . . B 16 ALA CA . 34232 2 174 . 2 2 16 16 ALA CB C 13 20.045 0.3 . 1 . . . . B 16 ALA CB . 34232 2 175 . 2 2 16 16 ALA N N 15 127.336 0.3 . 1 . . . . B 16 ALA N . 34232 2 176 . 2 2 17 17 ARG H H 1 7.540 0.020 . 1 . . . . B 17 ARG H . 34232 2 177 . 2 2 17 17 ARG HA H 1 4.472 0.020 . 1 . . . . B 17 ARG HA . 34232 2 178 . 2 2 17 17 ARG HB2 H 1 1.503 0.020 . 2 . . . . B 17 ARG HB2 . 34232 2 179 . 2 2 17 17 ARG HB3 H 1 1.663 0.020 . 2 . . . . B 17 ARG HB3 . 34232 2 180 . 2 2 17 17 ARG HG2 H 1 1.486 0.020 . 1 . . . . B 17 ARG HG2 . 34232 2 181 . 2 2 17 17 ARG HG3 H 1 1.486 0.020 . 1 . . . . B 17 ARG HG3 . 34232 2 182 . 2 2 17 17 ARG HD2 H 1 3.135 0.020 . 2 . . . . B 17 ARG HD2 . 34232 2 183 . 2 2 17 17 ARG HD3 H 1 3.048 0.020 . 2 . . . . B 17 ARG HD3 . 34232 2 184 . 2 2 17 17 ARG CA C 13 52.497 0.3 . 1 . . . . B 17 ARG CA . 34232 2 185 . 2 2 17 17 ARG CB C 13 31.117 0.3 . 1 . . . . B 17 ARG CB . 34232 2 186 . 2 2 17 17 ARG CG C 13 26.317 0.3 . 1 . . . . B 17 ARG CG . 34232 2 187 . 2 2 17 17 ARG CD C 13 43.149 0.3 . 1 . . . . B 17 ARG CD . 34232 2 188 . 2 2 17 17 ARG N N 15 117.497 0.3 . 1 . . . . B 17 ARG N . 34232 2 189 . 2 2 18 18 PRO HA H 1 1.973 0.020 . 1 . . . . B 18 PRO HA . 34232 2 190 . 2 2 18 18 PRO HB2 H 1 0.748 0.020 . 2 . . . . B 18 PRO HB2 . 34232 2 191 . 2 2 18 18 PRO HB3 H 1 1.067 0.020 . 2 . . . . B 18 PRO HB3 . 34232 2 192 . 2 2 18 18 PRO HG2 H 1 1.211 0.020 . 2 . . . . B 18 PRO HG2 . 34232 2 193 . 2 2 18 18 PRO HG3 H 1 1.468 0.020 . 2 . . . . B 18 PRO HG3 . 34232 2 194 . 2 2 18 18 PRO HD2 H 1 2.909 0.020 . 2 . . . . B 18 PRO HD2 . 34232 2 195 . 2 2 18 18 PRO HD3 H 1 3.108 0.020 . 2 . . . . B 18 PRO HD3 . 34232 2 196 . 2 2 18 18 PRO C C 13 176.429 0.3 . 1 . . . . B 18 PRO C . 34232 2 197 . 2 2 18 18 PRO CA C 13 61.843 0.3 . 1 . . . . B 18 PRO CA . 34232 2 198 . 2 2 18 18 PRO CB C 13 31.294 0.3 . 1 . . . . B 18 PRO CB . 34232 2 199 . 2 2 18 18 PRO CG C 13 26.324 0.3 . 1 . . . . B 18 PRO CG . 34232 2 200 . 2 2 18 18 PRO CD C 13 49.678 0.3 . 1 . . . . B 18 PRO CD . 34232 2 201 . 2 2 19 19 LEU H H 1 5.304 0.020 . 1 . . . . B 19 LEU H . 34232 2 202 . 2 2 19 19 LEU HA H 1 4.470 0.020 . 1 . . . . B 19 LEU HA . 34232 2 203 . 2 2 19 19 LEU HB2 H 1 1.316 0.020 . 2 . . . . B 19 LEU HB2 . 34232 2 204 . 2 2 19 19 LEU HB3 H 1 1.392 0.020 . 2 . . . . B 19 LEU HB3 . 34232 2 205 . 2 2 19 19 LEU HG H 1 1.636 0.020 . 1 . . . . B 19 LEU HG . 34232 2 206 . 2 2 19 19 LEU HD11 H 1 0.860 0.020 . 1 . . . . B 19 LEU HD11 . 34232 2 207 . 2 2 19 19 LEU HD12 H 1 0.860 0.020 . 1 . . . . B 19 LEU HD12 . 34232 2 208 . 2 2 19 19 LEU HD13 H 1 0.860 0.020 . 1 . . . . B 19 LEU HD13 . 34232 2 209 . 2 2 19 19 LEU HD21 H 1 0.880 0.020 . 1 . . . . B 19 LEU HD21 . 34232 2 210 . 2 2 19 19 LEU HD22 H 1 0.880 0.020 . 1 . . . . B 19 LEU HD22 . 34232 2 211 . 2 2 19 19 LEU HD23 H 1 0.880 0.020 . 1 . . . . B 19 LEU HD23 . 34232 2 212 . 2 2 19 19 LEU CA C 13 52.416 0.3 . 1 . . . . B 19 LEU CA . 34232 2 213 . 2 2 19 19 LEU CB C 13 42.449 0.3 . 1 . . . . B 19 LEU CB . 34232 2 214 . 2 2 19 19 LEU CG C 13 27.381 0.3 . 1 . . . . B 19 LEU CG . 34232 2 215 . 2 2 19 19 LEU CD1 C 13 26.153 0.3 . 1 . . . . B 19 LEU CD1 . 34232 2 216 . 2 2 19 19 LEU CD2 C 13 24.683 0.3 . 1 . . . . B 19 LEU CD2 . 34232 2 217 . 2 2 19 19 LEU N N 15 121.607 0.3 . 1 . . . . B 19 LEU N . 34232 2 218 . 2 2 20 20 PRO HA H 1 4.210 0.020 . 1 . . . . B 20 PRO HA . 34232 2 219 . 2 2 20 20 PRO HB2 H 1 1.258 0.020 . 2 . . . . B 20 PRO HB2 . 34232 2 220 . 2 2 20 20 PRO HB3 H 1 2.098 0.020 . 2 . . . . B 20 PRO HB3 . 34232 2 221 . 2 2 20 20 PRO HG2 H 1 1.622 0.020 . 2 . . . . B 20 PRO HG2 . 34232 2 222 . 2 2 20 20 PRO HG3 H 1 1.751 0.020 . 2 . . . . B 20 PRO HG3 . 34232 2 223 . 2 2 20 20 PRO HD2 H 1 3.173 0.020 . 2 . . . . B 20 PRO HD2 . 34232 2 224 . 2 2 20 20 PRO HD3 H 1 3.740 0.020 . 2 . . . . B 20 PRO HD3 . 34232 2 225 . 2 2 20 20 PRO C C 13 177.492 0.3 . 1 . . . . B 20 PRO C . 34232 2 226 . 2 2 20 20 PRO CA C 13 62.836 0.3 . 1 . . . . B 20 PRO CA . 34232 2 227 . 2 2 20 20 PRO CB C 13 30.981 0.3 . 1 . . . . B 20 PRO CB . 34232 2 228 . 2 2 20 20 PRO CG C 13 27.317 0.3 . 1 . . . . B 20 PRO CG . 34232 2 229 . 2 2 20 20 PRO CD C 13 50.190 0.3 . 1 . . . . B 20 PRO CD . 34232 2 230 . 2 2 21 21 ARG H H 1 8.423 0.020 . 1 . . . . B 21 ARG H . 34232 2 231 . 2 2 21 21 ARG HA H 1 3.468 0.020 . 1 . . . . B 21 ARG HA . 34232 2 232 . 2 2 21 21 ARG HB2 H 1 1.475 0.020 . 2 . . . . B 21 ARG HB2 . 34232 2 233 . 2 2 21 21 ARG HB3 H 1 1.593 0.020 . 2 . . . . B 21 ARG HB3 . 34232 2 234 . 2 2 21 21 ARG HG2 H 1 1.193 0.020 . 2 . . . . B 21 ARG HG2 . 34232 2 235 . 2 2 21 21 ARG HG3 H 1 1.423 0.020 . 2 . . . . B 21 ARG HG3 . 34232 2 236 . 2 2 21 21 ARG HD2 H 1 2.483 0.020 . 2 . . . . B 21 ARG HD2 . 34232 2 237 . 2 2 21 21 ARG HD3 H 1 2.841 0.020 . 2 . . . . B 21 ARG HD3 . 34232 2 238 . 2 2 21 21 ARG C C 13 178.587 0.3 . 1 . . . . B 21 ARG C . 34232 2 239 . 2 2 21 21 ARG CA C 13 58.623 0.3 . 1 . . . . B 21 ARG CA . 34232 2 240 . 2 2 21 21 ARG CB C 13 29.325 0.3 . 1 . . . . B 21 ARG CB . 34232 2 241 . 2 2 21 21 ARG CG C 13 26.831 0.3 . 1 . . . . B 21 ARG CG . 34232 2 242 . 2 2 21 21 ARG CD C 13 41.928 0.3 . 1 . . . . B 21 ARG CD . 34232 2 243 . 2 2 21 21 ARG N N 15 127.587 0.3 . 1 . . . . B 21 ARG N . 34232 2 244 . 2 2 22 22 ALA H H 1 8.593 0.020 . 1 . . . . B 22 ALA H . 34232 2 245 . 2 2 22 22 ALA HA H 1 4.217 0.020 . 1 . . . . B 22 ALA HA . 34232 2 246 . 2 2 22 22 ALA HB1 H 1 1.362 0.020 . 1 . . . . B 22 ALA HB1 . 34232 2 247 . 2 2 22 22 ALA HB2 H 1 1.362 0.020 . 1 . . . . B 22 ALA HB2 . 34232 2 248 . 2 2 22 22 ALA HB3 H 1 1.362 0.020 . 1 . . . . B 22 ALA HB3 . 34232 2 249 . 2 2 22 22 ALA C C 13 178.231 0.3 . 1 . . . . B 22 ALA C . 34232 2 250 . 2 2 22 22 ALA CA C 13 53.497 0.3 . 1 . . . . B 22 ALA CA . 34232 2 251 . 2 2 22 22 ALA CB C 13 18.240 0.3 . 1 . . . . B 22 ALA CB . 34232 2 252 . 2 2 22 22 ALA N N 15 118.527 0.3 . 1 . . . . B 22 ALA N . 34232 2 253 . 2 2 23 23 HIS H H 1 7.778 0.020 . 1 . . . . B 23 HIS H . 34232 2 254 . 2 2 23 23 HIS HA H 1 4.701 0.020 . 1 . . . . B 23 HIS HA . 34232 2 255 . 2 2 23 23 HIS HB2 H 1 3.088 0.020 . 2 . . . . B 23 HIS HB2 . 34232 2 256 . 2 2 23 23 HIS HB3 H 1 3.648 0.020 . 2 . . . . B 23 HIS HB3 . 34232 2 257 . 2 2 23 23 HIS HD2 H 1 6.844 0.020 . 1 . . . . B 23 HIS HD2 . 34232 2 258 . 2 2 23 23 HIS HE1 H 1 8.603 0.020 . 1 . . . . B 23 HIS HE1 . 34232 2 259 . 2 2 23 23 HIS C C 13 174.182 0.3 . 1 . . . . B 23 HIS C . 34232 2 260 . 2 2 23 23 HIS CA C 13 54.640 0.3 . 1 . . . . B 23 HIS CA . 34232 2 261 . 2 2 23 23 HIS CB C 13 29.811 0.3 . 1 . . . . B 23 HIS CB . 34232 2 262 . 2 2 23 23 HIS CD2 C 13 117.444 0.3 . 1 . . . . B 23 HIS CD2 . 34232 2 263 . 2 2 23 23 HIS CE1 C 13 136.358 0.3 . 1 . . . . B 23 HIS CE1 . 34232 2 264 . 2 2 23 23 HIS N N 15 112.854 0.3 . 1 . . . . B 23 HIS N . 34232 2 265 . 2 2 24 24 ILE H H 1 7.613 0.020 . 1 . . . . B 24 ILE H . 34232 2 266 . 2 2 24 24 ILE HA H 1 4.101 0.020 . 1 . . . . B 24 ILE HA . 34232 2 267 . 2 2 24 24 ILE HB H 1 1.878 0.020 . 1 . . . . B 24 ILE HB . 34232 2 268 . 2 2 24 24 ILE HG12 H 1 0.864 0.020 . 2 . . . . B 24 ILE HG12 . 34232 2 269 . 2 2 24 24 ILE HG13 H 1 1.480 0.020 . 2 . . . . B 24 ILE HG13 . 34232 2 270 . 2 2 24 24 ILE HG21 H 1 1.019 0.020 . 1 . . . . B 24 ILE HG21 . 34232 2 271 . 2 2 24 24 ILE HG22 H 1 1.019 0.020 . 1 . . . . B 24 ILE HG22 . 34232 2 272 . 2 2 24 24 ILE HG23 H 1 1.019 0.020 . 1 . . . . B 24 ILE HG23 . 34232 2 273 . 2 2 24 24 ILE HD11 H 1 0.407 0.020 . 1 . . . . B 24 ILE HD11 . 34232 2 274 . 2 2 24 24 ILE HD12 H 1 0.407 0.020 . 1 . . . . B 24 ILE HD12 . 34232 2 275 . 2 2 24 24 ILE HD13 H 1 0.407 0.020 . 1 . . . . B 24 ILE HD13 . 34232 2 276 . 2 2 24 24 ILE C C 13 174.337 0.3 . 1 . . . . B 24 ILE C . 34232 2 277 . 2 2 24 24 ILE CA C 13 61.778 0.3 . 1 . . . . B 24 ILE CA . 34232 2 278 . 2 2 24 24 ILE CB C 13 38.835 0.3 . 1 . . . . B 24 ILE CB . 34232 2 279 . 2 2 24 24 ILE CG1 C 13 26.615 0.3 . 1 . . . . B 24 ILE CG1 . 34232 2 280 . 2 2 24 24 ILE CG2 C 13 19.230 0.3 . 1 . . . . B 24 ILE CG2 . 34232 2 281 . 2 2 24 24 ILE CD1 C 13 13.214 0.3 . 1 . . . . B 24 ILE CD1 . 34232 2 282 . 2 2 24 24 ILE N N 15 119.725 0.3 . 1 . . . . B 24 ILE N . 34232 2 283 . 2 2 25 25 LYS H H 1 9.357 0.020 . 1 . . . . B 25 LYS H . 34232 2 284 . 2 2 25 25 LYS HA H 1 4.647 0.020 . 1 . . . . B 25 LYS HA . 34232 2 285 . 2 2 25 25 LYS HB2 H 1 1.704 0.020 . 2 . . . . B 25 LYS HB2 . 34232 2 286 . 2 2 25 25 LYS HB3 H 1 1.681 0.020 . 2 . . . . B 25 LYS HB3 . 34232 2 287 . 2 2 25 25 LYS HG2 H 1 1.414 0.020 . 2 . . . . B 25 LYS HG2 . 34232 2 288 . 2 2 25 25 LYS HG3 H 1 1.386 0.020 . 2 . . . . B 25 LYS HG3 . 34232 2 289 . 2 2 25 25 LYS HD2 H 1 1.672 0.020 . 2 . . . . B 25 LYS HD2 . 34232 2 290 . 2 2 25 25 LYS HD3 H 1 1.726 0.020 . 2 . . . . B 25 LYS HD3 . 34232 2 291 . 2 2 25 25 LYS HE2 H 1 2.937 0.020 . 2 . . . . B 25 LYS HE2 . 34232 2 292 . 2 2 25 25 LYS HE3 H 1 3.077 0.020 . 2 . . . . B 25 LYS HE3 . 34232 2 293 . 2 2 25 25 LYS C C 13 175.364 0.3 . 1 . . . . B 25 LYS C . 34232 2 294 . 2 2 25 25 LYS CA C 13 56.853 0.3 . 1 . . . . B 25 LYS CA . 34232 2 295 . 2 2 25 25 LYS CB C 13 35.350 0.3 . 1 . . . . B 25 LYS CB . 34232 2 296 . 2 2 25 25 LYS CG C 13 24.609 0.3 . 1 . . . . B 25 LYS CG . 34232 2 297 . 2 2 25 25 LYS CD C 13 29.918 0.3 . 1 . . . . B 25 LYS CD . 34232 2 298 . 2 2 25 25 LYS CE C 13 41.833 0.3 . 1 . . . . B 25 LYS CE . 34232 2 299 . 2 2 25 25 LYS N N 15 125.083 0.3 . 1 . . . . B 25 LYS N . 34232 2 300 . 2 2 26 26 GLU H H 1 7.992 0.020 . 1 . . . . B 26 GLU H . 34232 2 301 . 2 2 26 26 GLU HA H 1 4.977 0.020 . 1 . . . . B 26 GLU HA . 34232 2 302 . 2 2 26 26 GLU HB2 H 1 2.149 0.020 . 2 . . . . B 26 GLU HB2 . 34232 2 303 . 2 2 26 26 GLU HB3 H 1 2.354 0.020 . 2 . . . . B 26 GLU HB3 . 34232 2 304 . 2 2 26 26 GLU HG2 H 1 2.243 0.020 . 2 . . . . B 26 GLU HG2 . 34232 2 305 . 2 2 26 26 GLU HG3 H 1 2.182 0.020 . 2 . . . . B 26 GLU HG3 . 34232 2 306 . 2 2 26 26 GLU C C 13 172.892 0.3 . 1 . . . . B 26 GLU C . 34232 2 307 . 2 2 26 26 GLU CA C 13 54.974 0.3 . 1 . . . . B 26 GLU CA . 34232 2 308 . 2 2 26 26 GLU CB C 13 32.387 0.3 . 1 . . . . B 26 GLU CB . 34232 2 309 . 2 2 26 26 GLU CG C 13 34.096 0.3 . 1 . . . . B 26 GLU CG . 34232 2 310 . 2 2 26 26 GLU N N 15 114.967 0.3 . 1 . . . . B 26 GLU N . 34232 2 311 . 2 2 27 27 TYR H H 1 8.257 0.020 . 1 . . . . B 27 TYR H . 34232 2 312 . 2 2 27 27 TYR HA H 1 5.912 0.020 . 1 . . . . B 27 TYR HA . 34232 2 313 . 2 2 27 27 TYR HB2 H 1 2.486 0.020 . 2 . . . . B 27 TYR HB2 . 34232 2 314 . 2 2 27 27 TYR HB3 H 1 2.810 0.020 . 2 . . . . B 27 TYR HB3 . 34232 2 315 . 2 2 27 27 TYR HD1 H 1 6.573 0.020 . 1 . . . . B 27 TYR HD1 . 34232 2 316 . 2 2 27 27 TYR HD2 H 1 6.573 0.020 . 1 . . . . B 27 TYR HD2 . 34232 2 317 . 2 2 27 27 TYR HE1 H 1 6.642 0.020 . 1 . . . . B 27 TYR HE1 . 34232 2 318 . 2 2 27 27 TYR HE2 H 1 6.642 0.020 . 1 . . . . B 27 TYR HE2 . 34232 2 319 . 2 2 27 27 TYR C C 13 172.696 0.3 . 1 . . . . B 27 TYR C . 34232 2 320 . 2 2 27 27 TYR CA C 13 55.818 0.3 . 1 . . . . B 27 TYR CA . 34232 2 321 . 2 2 27 27 TYR CB C 13 42.993 0.3 . 1 . . . . B 27 TYR CB . 34232 2 322 . 2 2 27 27 TYR CD1 C 13 132.630 0.3 . 1 . . . . B 27 TYR CD1 . 34232 2 323 . 2 2 27 27 TYR CD2 C 13 132.630 0.3 . 1 . . . . B 27 TYR CD2 . 34232 2 324 . 2 2 27 27 TYR CE1 C 13 118.193 0.3 . 1 . . . . B 27 TYR CE1 . 34232 2 325 . 2 2 27 27 TYR CE2 C 13 118.193 0.3 . 1 . . . . B 27 TYR CE2 . 34232 2 326 . 2 2 27 27 TYR N N 15 116.903 0.3 . 1 . . . . B 27 TYR N . 34232 2 327 . 2 2 28 28 PHE H H 1 8.478 0.020 . 1 . . . . B 28 PHE H . 34232 2 328 . 2 2 28 28 PHE HA H 1 4.495 0.020 . 1 . . . . B 28 PHE HA . 34232 2 329 . 2 2 28 28 PHE HB2 H 1 3.046 0.020 . 2 . . . . B 28 PHE HB2 . 34232 2 330 . 2 2 28 28 PHE HB3 H 1 3.143 0.020 . 2 . . . . B 28 PHE HB3 . 34232 2 331 . 2 2 28 28 PHE HD1 H 1 6.890 0.020 . 1 . . . . B 28 PHE HD1 . 34232 2 332 . 2 2 28 28 PHE HD2 H 1 6.890 0.020 . 1 . . . . B 28 PHE HD2 . 34232 2 333 . 2 2 28 28 PHE HE1 H 1 7.053 0.020 . 1 . . . . B 28 PHE HE1 . 34232 2 334 . 2 2 28 28 PHE HE2 H 1 7.053 0.020 . 1 . . . . B 28 PHE HE2 . 34232 2 335 . 2 2 28 28 PHE HZ H 1 7.148 0.020 . 1 . . . . B 28 PHE HZ . 34232 2 336 . 2 2 28 28 PHE C C 13 172.808 0.3 . 1 . . . . B 28 PHE C . 34232 2 337 . 2 2 28 28 PHE CA C 13 55.963 0.3 . 1 . . . . B 28 PHE CA . 34232 2 338 . 2 2 28 28 PHE CB C 13 40.279 0.3 . 1 . . . . B 28 PHE CB . 34232 2 339 . 2 2 28 28 PHE CD1 C 13 132.747 0.3 . 1 . . . . B 28 PHE CD1 . 34232 2 340 . 2 2 28 28 PHE CD2 C 13 132.747 0.3 . 1 . . . . B 28 PHE CD2 . 34232 2 341 . 2 2 28 28 PHE CE1 C 13 130.506 0.3 . 1 . . . . B 28 PHE CE1 . 34232 2 342 . 2 2 28 28 PHE CE2 C 13 130.506 0.3 . 1 . . . . B 28 PHE CE2 . 34232 2 343 . 2 2 28 28 PHE CZ C 13 129.414 0.3 . 1 . . . . B 28 PHE CZ . 34232 2 344 . 2 2 28 28 PHE N N 15 114.960 0.3 . 1 . . . . B 28 PHE N . 34232 2 345 . 2 2 29 29 TYR H H 1 8.917 0.020 . 1 . . . . B 29 TYR H . 34232 2 346 . 2 2 29 29 TYR HA H 1 5.186 0.020 . 1 . . . . B 29 TYR HA . 34232 2 347 . 2 2 29 29 TYR HB2 H 1 2.870 0.020 . 2 . . . . B 29 TYR HB2 . 34232 2 348 . 2 2 29 29 TYR HB3 H 1 3.288 0.020 . 2 . . . . B 29 TYR HB3 . 34232 2 349 . 2 2 29 29 TYR HD1 H 1 7.264 0.020 . 1 . . . . B 29 TYR HD1 . 34232 2 350 . 2 2 29 29 TYR HD2 H 1 7.264 0.020 . 1 . . . . B 29 TYR HD2 . 34232 2 351 . 2 2 29 29 TYR HE1 H 1 6.775 0.020 . 1 . . . . B 29 TYR HE1 . 34232 2 352 . 2 2 29 29 TYR HE2 H 1 6.775 0.020 . 1 . . . . B 29 TYR HE2 . 34232 2 353 . 2 2 29 29 TYR C C 13 177.495 0.3 . 1 . . . . B 29 TYR C . 34232 2 354 . 2 2 29 29 TYR CA C 13 57.567 0.3 . 1 . . . . B 29 TYR CA . 34232 2 355 . 2 2 29 29 TYR CB C 13 39.642 0.3 . 1 . . . . B 29 TYR CB . 34232 2 356 . 2 2 29 29 TYR CD1 C 13 133.181 0.3 . 1 . . . . B 29 TYR CD1 . 34232 2 357 . 2 2 29 29 TYR CD2 C 13 133.181 0.3 . 1 . . . . B 29 TYR CD2 . 34232 2 358 . 2 2 29 29 TYR CE1 C 13 117.437 0.3 . 1 . . . . B 29 TYR CE1 . 34232 2 359 . 2 2 29 29 TYR CE2 C 13 117.437 0.3 . 1 . . . . B 29 TYR CE2 . 34232 2 360 . 2 2 29 29 TYR N N 15 119.224 0.3 . 1 . . . . B 29 TYR N . 34232 2 361 . 2 2 30 30 THR H H 1 8.025 0.020 . 1 . . . . B 30 THR H . 34232 2 362 . 2 2 30 30 THR HA H 1 4.604 0.020 . 1 . . . . B 30 THR HA . 34232 2 363 . 2 2 30 30 THR HB H 1 4.934 0.020 . 1 . . . . B 30 THR HB . 34232 2 364 . 2 2 30 30 THR HG21 H 1 1.247 0.020 . 1 . . . . B 30 THR HG21 . 34232 2 365 . 2 2 30 30 THR HG22 H 1 1.247 0.020 . 1 . . . . B 30 THR HG22 . 34232 2 366 . 2 2 30 30 THR HG23 H 1 1.247 0.020 . 1 . . . . B 30 THR HG23 . 34232 2 367 . 2 2 30 30 THR C C 13 174.593 0.3 . 1 . . . . B 30 THR C . 34232 2 368 . 2 2 30 30 THR CA C 13 61.697 0.3 . 1 . . . . B 30 THR CA . 34232 2 369 . 2 2 30 30 THR CB C 13 70.701 0.3 . 1 . . . . B 30 THR CB . 34232 2 370 . 2 2 30 30 THR CG2 C 13 23.852 0.3 . 1 . . . . B 30 THR CG2 . 34232 2 371 . 2 2 30 30 THR N N 15 110.345 0.3 . 1 . . . . B 30 THR N . 34232 2 372 . 2 2 31 31 SER H H 1 8.938 0.020 . 1 . . . . B 31 SER H . 34232 2 373 . 2 2 31 31 SER HA H 1 4.395 0.020 . 1 . . . . B 31 SER HA . 34232 2 374 . 2 2 31 31 SER HB2 H 1 4.192 0.020 . 2 . . . . B 31 SER HB2 . 34232 2 375 . 2 2 31 31 SER HB3 H 1 3.898 0.020 . 2 . . . . B 31 SER HB3 . 34232 2 376 . 2 2 31 31 SER C C 13 176.899 0.3 . 1 . . . . B 31 SER C . 34232 2 377 . 2 2 31 31 SER CA C 13 58.579 0.3 . 1 . . . . B 31 SER CA . 34232 2 378 . 2 2 31 31 SER CB C 13 64.011 0.3 . 1 . . . . B 31 SER CB . 34232 2 379 . 2 2 31 31 SER N N 15 115.082 0.3 . 1 . . . . B 31 SER N . 34232 2 380 . 2 2 32 32 GLY H H 1 8.919 0.020 . 1 . . . . B 32 GLY H . 34232 2 381 . 2 2 32 32 GLY HA2 H 1 3.919 0.020 . 2 . . . . B 32 GLY HA2 . 34232 2 382 . 2 2 32 32 GLY HA3 H 1 4.144 0.020 . 2 . . . . B 32 GLY HA3 . 34232 2 383 . 2 2 32 32 GLY C C 13 174.218 0.3 . 1 . . . . B 32 GLY C . 34232 2 384 . 2 2 32 32 GLY CA C 13 46.227 0.3 . 1 . . . . B 32 GLY CA . 34232 2 385 . 2 2 32 32 GLY N N 15 114.924 0.3 . 1 . . . . B 32 GLY N . 34232 2 386 . 2 2 33 33 LYS H H 1 8.169 0.020 . 1 . . . . B 33 LYS H . 34232 2 387 . 2 2 33 33 LYS HA H 1 4.250 0.020 . 1 . . . . B 33 LYS HA . 34232 2 388 . 2 2 33 33 LYS HB2 H 1 1.700 0.020 . 2 . . . . B 33 LYS HB2 . 34232 2 389 . 2 2 33 33 LYS HB3 H 1 1.913 0.020 . 2 . . . . B 33 LYS HB3 . 34232 2 390 . 2 2 33 33 LYS HG2 H 1 1.421 0.020 . 2 . . . . B 33 LYS HG2 . 34232 2 391 . 2 2 33 33 LYS HG3 H 1 1.512 0.020 . 2 . . . . B 33 LYS HG3 . 34232 2 392 . 2 2 33 33 LYS HD2 H 1 1.687 0.020 . 2 . . . . B 33 LYS HD2 . 34232 2 393 . 2 2 33 33 LYS HD3 H 1 1.672 0.020 . 2 . . . . B 33 LYS HD3 . 34232 2 394 . 2 2 33 33 LYS HE2 H 1 2.948 0.020 . 2 . . . . B 33 LYS HE2 . 34232 2 395 . 2 2 33 33 LYS HE3 H 1 3.010 0.020 . 2 . . . . B 33 LYS HE3 . 34232 2 396 . 2 2 33 33 LYS C C 13 177.521 0.3 . 1 . . . . B 33 LYS C . 34232 2 397 . 2 2 33 33 LYS CA C 13 56.552 0.3 . 1 . . . . B 33 LYS CA . 34232 2 398 . 2 2 33 33 LYS CB C 13 31.860 0.3 . 1 . . . . B 33 LYS CB . 34232 2 399 . 2 2 33 33 LYS CG C 13 25.023 0.3 . 1 . . . . B 33 LYS CG . 34232 2 400 . 2 2 33 33 LYS CD C 13 28.733 0.3 . 1 . . . . B 33 LYS CD . 34232 2 401 . 2 2 33 33 LYS CE C 13 41.752 0.3 . 1 . . . . B 33 LYS CE . 34232 2 402 . 2 2 33 33 LYS N N 15 117.865 0.3 . 1 . . . . B 33 LYS N . 34232 2 403 . 2 2 34 34 CYS H H 1 7.556 0.020 . 1 . . . . B 34 CYS H . 34232 2 404 . 2 2 34 34 CYS HA H 1 4.657 0.020 . 1 . . . . B 34 CYS HA . 34232 2 405 . 2 2 34 34 CYS HB2 H 1 3.543 0.020 . 2 . . . . B 34 CYS HB2 . 34232 2 406 . 2 2 34 34 CYS HB3 H 1 2.780 0.020 . 2 . . . . B 34 CYS HB3 . 34232 2 407 . 2 2 34 34 CYS C C 13 175.184 0.3 . 1 . . . . B 34 CYS C . 34232 2 408 . 2 2 34 34 CYS CA C 13 53.926 0.3 . 1 . . . . B 34 CYS CA . 34232 2 409 . 2 2 34 34 CYS CB C 13 38.449 0.3 . 1 . . . . B 34 CYS CB . 34232 2 410 . 2 2 34 34 CYS N N 15 118.849 0.3 . 1 . . . . B 34 CYS N . 34232 2 411 . 2 2 35 35 SER H H 1 8.755 0.020 . 1 . . . . B 35 SER H . 34232 2 412 . 2 2 35 35 SER HA H 1 4.129 0.020 . 1 . . . . B 35 SER HA . 34232 2 413 . 2 2 35 35 SER HB2 H 1 3.887 0.020 . 2 . . . . B 35 SER HB2 . 34232 2 414 . 2 2 35 35 SER HB3 H 1 4.103 0.020 . 2 . . . . B 35 SER HB3 . 34232 2 415 . 2 2 35 35 SER C C 13 173.948 0.3 . 1 . . . . B 35 SER C . 34232 2 416 . 2 2 35 35 SER CA C 13 61.168 0.3 . 1 . . . . B 35 SER CA . 34232 2 417 . 2 2 35 35 SER CB C 13 63.293 0.3 . 1 . . . . B 35 SER CB . 34232 2 418 . 2 2 35 35 SER N N 15 118.428 0.3 . 1 . . . . B 35 SER N . 34232 2 419 . 2 2 36 36 ASN H H 1 8.195 0.020 . 1 . . . . B 36 ASN H . 34232 2 420 . 2 2 36 36 ASN HA H 1 5.250 0.020 . 1 . . . . B 36 ASN HA . 34232 2 421 . 2 2 36 36 ASN HB2 H 1 2.485 0.020 . 2 . . . . B 36 ASN HB2 . 34232 2 422 . 2 2 36 36 ASN HB3 H 1 2.530 0.020 . 2 . . . . B 36 ASN HB3 . 34232 2 423 . 2 2 36 36 ASN HD21 H 1 6.979 0.020 . 1 . . . . B 36 ASN HD21 . 34232 2 424 . 2 2 36 36 ASN HD22 H 1 7.077 0.020 . 1 . . . . B 36 ASN HD22 . 34232 2 425 . 2 2 36 36 ASN CA C 13 49.788 0.3 . 1 . . . . B 36 ASN CA . 34232 2 426 . 2 2 36 36 ASN CB C 13 39.257 0.3 . 1 . . . . B 36 ASN CB . 34232 2 427 . 2 2 36 36 ASN N N 15 118.137 0.3 . 1 . . . . B 36 ASN N . 34232 2 428 . 2 2 36 36 ASN ND2 N 15 113.262 0.3 . 1 . . . . B 36 ASN ND2 . 34232 2 429 . 2 2 37 37 PRO HA H 1 4.439 0.020 . 1 . . . . B 37 PRO HA . 34232 2 430 . 2 2 37 37 PRO HB2 H 1 2.276 0.020 . 2 . . . . B 37 PRO HB2 . 34232 2 431 . 2 2 37 37 PRO HB3 H 1 1.845 0.020 . 2 . . . . B 37 PRO HB3 . 34232 2 432 . 2 2 37 37 PRO HG2 H 1 2.024 0.020 . 2 . . . . B 37 PRO HG2 . 34232 2 433 . 2 2 37 37 PRO HG3 H 1 2.108 0.020 . 2 . . . . B 37 PRO HG3 . 34232 2 434 . 2 2 37 37 PRO HD2 H 1 3.731 0.020 . 2 . . . . B 37 PRO HD2 . 34232 2 435 . 2 2 37 37 PRO HD3 H 1 3.920 0.020 . 2 . . . . B 37 PRO HD3 . 34232 2 436 . 2 2 37 37 PRO C C 13 176.279 0.3 . 1 . . . . B 37 PRO C . 34232 2 437 . 2 2 37 37 PRO CA C 13 62.601 0.3 . 1 . . . . B 37 PRO CA . 34232 2 438 . 2 2 37 37 PRO CB C 13 32.088 0.3 . 1 . . . . B 37 PRO CB . 34232 2 439 . 2 2 37 37 PRO CG C 13 27.159 0.3 . 1 . . . . B 37 PRO CG . 34232 2 440 . 2 2 37 37 PRO CD C 13 50.575 0.3 . 1 . . . . B 37 PRO CD . 34232 2 441 . 2 2 38 38 ALA H H 1 8.061 0.020 . 1 . . . . B 38 ALA H . 34232 2 442 . 2 2 38 38 ALA HA H 1 4.923 0.020 . 1 . . . . B 38 ALA HA . 34232 2 443 . 2 2 38 38 ALA HB1 H 1 1.618 0.020 . 1 . . . . B 38 ALA HB1 . 34232 2 444 . 2 2 38 38 ALA HB2 H 1 1.618 0.020 . 1 . . . . B 38 ALA HB2 . 34232 2 445 . 2 2 38 38 ALA HB3 H 1 1.618 0.020 . 1 . . . . B 38 ALA HB3 . 34232 2 446 . 2 2 38 38 ALA C C 13 175.379 0.3 . 1 . . . . B 38 ALA C . 34232 2 447 . 2 2 38 38 ALA CA C 13 52.352 0.3 . 1 . . . . B 38 ALA CA . 34232 2 448 . 2 2 38 38 ALA CB C 13 24.394 0.3 . 1 . . . . B 38 ALA CB . 34232 2 449 . 2 2 38 38 ALA N N 15 121.921 0.3 . 1 . . . . B 38 ALA N . 34232 2 450 . 2 2 39 39 VAL H H 1 8.169 0.020 . 1 . . . . B 39 VAL H . 34232 2 451 . 2 2 39 39 VAL HA H 1 4.256 0.020 . 1 . . . . B 39 VAL HA . 34232 2 452 . 2 2 39 39 VAL HB H 1 1.197 0.020 . 1 . . . . B 39 VAL HB . 34232 2 453 . 2 2 39 39 VAL HG11 H 1 0.233 0.020 . 1 . . . . B 39 VAL HG11 . 34232 2 454 . 2 2 39 39 VAL HG12 H 1 0.233 0.020 . 1 . . . . B 39 VAL HG12 . 34232 2 455 . 2 2 39 39 VAL HG13 H 1 0.233 0.020 . 1 . . . . B 39 VAL HG13 . 34232 2 456 . 2 2 39 39 VAL HG21 H 1 -0.079 0.020 . 1 . . . . B 39 VAL HG21 . 34232 2 457 . 2 2 39 39 VAL HG22 H 1 -0.079 0.020 . 1 . . . . B 39 VAL HG22 . 34232 2 458 . 2 2 39 39 VAL HG23 H 1 -0.079 0.020 . 1 . . . . B 39 VAL HG23 . 34232 2 459 . 2 2 39 39 VAL C C 13 172.066 0.3 . 1 . . . . B 39 VAL C . 34232 2 460 . 2 2 39 39 VAL CA C 13 59.911 0.3 . 1 . . . . B 39 VAL CA . 34232 2 461 . 2 2 39 39 VAL CB C 13 34.226 0.3 . 1 . . . . B 39 VAL CB . 34232 2 462 . 2 2 39 39 VAL CG1 C 13 21.825 0.3 . 1 . . . . B 39 VAL CG1 . 34232 2 463 . 2 2 39 39 VAL CG2 C 13 20.401 0.3 . 1 . . . . B 39 VAL CG2 . 34232 2 464 . 2 2 39 39 VAL N N 15 119.788 0.3 . 1 . . . . B 39 VAL N . 34232 2 465 . 2 2 40 40 VAL H H 1 8.764 0.020 . 1 . . . . B 40 VAL H . 34232 2 466 . 2 2 40 40 VAL HA H 1 4.463 0.020 . 1 . . . . B 40 VAL HA . 34232 2 467 . 2 2 40 40 VAL HB H 1 0.253 0.020 . 1 . . . . B 40 VAL HB . 34232 2 468 . 2 2 40 40 VAL HG11 H 1 0.457 0.020 . 1 . . . . B 40 VAL HG11 . 34232 2 469 . 2 2 40 40 VAL HG12 H 1 0.457 0.020 . 1 . . . . B 40 VAL HG12 . 34232 2 470 . 2 2 40 40 VAL HG13 H 1 0.457 0.020 . 1 . . . . B 40 VAL HG13 . 34232 2 471 . 2 2 40 40 VAL HG21 H 1 0.465 0.020 . 1 . . . . B 40 VAL HG21 . 34232 2 472 . 2 2 40 40 VAL HG22 H 1 0.465 0.020 . 1 . . . . B 40 VAL HG22 . 34232 2 473 . 2 2 40 40 VAL HG23 H 1 0.465 0.020 . 1 . . . . B 40 VAL HG23 . 34232 2 474 . 2 2 40 40 VAL C C 13 175.800 0.3 . 1 . . . . B 40 VAL C . 34232 2 475 . 2 2 40 40 VAL CA C 13 59.564 0.3 . 1 . . . . B 40 VAL CA . 34232 2 476 . 2 2 40 40 VAL CB C 13 31.669 0.3 . 1 . . . . B 40 VAL CB . 34232 2 477 . 2 2 40 40 VAL CG1 C 13 22.354 0.3 . 1 . . . . B 40 VAL CG1 . 34232 2 478 . 2 2 40 40 VAL CG2 C 13 22.068 0.3 . 1 . . . . B 40 VAL CG2 . 34232 2 479 . 2 2 40 40 VAL N N 15 126.339 0.3 . 1 . . . . B 40 VAL N . 34232 2 480 . 2 2 41 41 PHE H H 1 8.949 0.020 . 1 . . . . B 41 PHE H . 34232 2 481 . 2 2 41 41 PHE HA H 1 5.151 0.020 . 1 . . . . B 41 PHE HA . 34232 2 482 . 2 2 41 41 PHE HB2 H 1 2.787 0.020 . 2 . . . . B 41 PHE HB2 . 34232 2 483 . 2 2 41 41 PHE HB3 H 1 2.983 0.020 . 2 . . . . B 41 PHE HB3 . 34232 2 484 . 2 2 41 41 PHE HD1 H 1 7.188 0.020 . 1 . . . . B 41 PHE HD1 . 34232 2 485 . 2 2 41 41 PHE HD2 H 1 7.188 0.020 . 1 . . . . B 41 PHE HD2 . 34232 2 486 . 2 2 41 41 PHE HE1 H 1 6.849 0.020 . 1 . . . . B 41 PHE HE1 . 34232 2 487 . 2 2 41 41 PHE HE2 H 1 6.849 0.020 . 1 . . . . B 41 PHE HE2 . 34232 2 488 . 2 2 41 41 PHE HZ H 1 7.075 0.020 . 1 . . . . B 41 PHE HZ . 34232 2 489 . 2 2 41 41 PHE C C 13 174.491 0.3 . 1 . . . . B 41 PHE C . 34232 2 490 . 2 2 41 41 PHE CA C 13 56.440 0.3 . 1 . . . . B 41 PHE CA . 34232 2 491 . 2 2 41 41 PHE CB C 13 40.640 0.3 . 1 . . . . B 41 PHE CB . 34232 2 492 . 2 2 41 41 PHE CD1 C 13 131.370 0.3 . 1 . . . . B 41 PHE CD1 . 34232 2 493 . 2 2 41 41 PHE CD2 C 13 131.370 0.3 . 1 . . . . B 41 PHE CD2 . 34232 2 494 . 2 2 41 41 PHE CE1 C 13 130.871 0.3 . 1 . . . . B 41 PHE CE1 . 34232 2 495 . 2 2 41 41 PHE CE2 C 13 130.871 0.3 . 1 . . . . B 41 PHE CE2 . 34232 2 496 . 2 2 41 41 PHE CZ C 13 129.113 0.3 . 1 . . . . B 41 PHE CZ . 34232 2 497 . 2 2 41 41 PHE N N 15 122.810 0.3 . 1 . . . . B 41 PHE N . 34232 2 498 . 2 2 42 42 VAL H H 1 8.837 0.020 . 1 . . . . B 42 VAL H . 34232 2 499 . 2 2 42 42 VAL HA H 1 5.136 0.020 . 1 . . . . B 42 VAL HA . 34232 2 500 . 2 2 42 42 VAL HB H 1 2.022 0.020 . 1 . . . . B 42 VAL HB . 34232 2 501 . 2 2 42 42 VAL HG11 H 1 1.168 0.020 . 1 . . . . B 42 VAL HG11 . 34232 2 502 . 2 2 42 42 VAL HG12 H 1 1.168 0.020 . 1 . . . . B 42 VAL HG12 . 34232 2 503 . 2 2 42 42 VAL HG13 H 1 1.168 0.020 . 1 . . . . B 42 VAL HG13 . 34232 2 504 . 2 2 42 42 VAL HG21 H 1 1.052 0.020 . 1 . . . . B 42 VAL HG21 . 34232 2 505 . 2 2 42 42 VAL HG22 H 1 1.052 0.020 . 1 . . . . B 42 VAL HG22 . 34232 2 506 . 2 2 42 42 VAL HG23 H 1 1.052 0.020 . 1 . . . . B 42 VAL HG23 . 34232 2 507 . 2 2 42 42 VAL C C 13 177.527 0.3 . 1 . . . . B 42 VAL C . 34232 2 508 . 2 2 42 42 VAL CA C 13 60.714 0.3 . 1 . . . . B 42 VAL CA . 34232 2 509 . 2 2 42 42 VAL CB C 13 32.583 0.3 . 1 . . . . B 42 VAL CB . 34232 2 510 . 2 2 42 42 VAL CG1 C 13 21.042 0.3 . 1 . . . . B 42 VAL CG1 . 34232 2 511 . 2 2 42 42 VAL CG2 C 13 21.074 0.3 . 1 . . . . B 42 VAL CG2 . 34232 2 512 . 2 2 42 42 VAL N N 15 122.824 0.3 . 1 . . . . B 42 VAL N . 34232 2 513 . 2 2 43 43 THR H H 1 9.401 0.020 . 1 . . . . B 43 THR H . 34232 2 514 . 2 2 43 43 THR HA H 1 5.425 0.020 . 1 . . . . B 43 THR HA . 34232 2 515 . 2 2 43 43 THR HB H 1 5.062 0.020 . 1 . . . . B 43 THR HB . 34232 2 516 . 2 2 43 43 THR HG21 H 1 1.331 0.020 . 1 . . . . B 43 THR HG21 . 34232 2 517 . 2 2 43 43 THR HG22 H 1 1.331 0.020 . 1 . . . . B 43 THR HG22 . 34232 2 518 . 2 2 43 43 THR HG23 H 1 1.331 0.020 . 1 . . . . B 43 THR HG23 . 34232 2 519 . 2 2 43 43 THR C C 13 176.865 0.3 . 1 . . . . B 43 THR C . 34232 2 520 . 2 2 43 43 THR CA C 13 60.319 0.3 . 1 . . . . B 43 THR CA . 34232 2 521 . 2 2 43 43 THR CB C 13 71.547 0.3 . 1 . . . . B 43 THR CB . 34232 2 522 . 2 2 43 43 THR CG2 C 13 21.093 0.3 . 1 . . . . B 43 THR CG2 . 34232 2 523 . 2 2 43 43 THR N N 15 118.248 0.3 . 1 . . . . B 43 THR N . 34232 2 524 . 2 2 44 44 ARG H H 1 8.474 0.020 . 1 . . . . B 44 ARG H . 34232 2 525 . 2 2 44 44 ARG HA H 1 4.077 0.020 . 1 . . . . B 44 ARG HA . 34232 2 526 . 2 2 44 44 ARG HB2 H 1 1.867 0.020 . 2 . . . . B 44 ARG HB2 . 34232 2 527 . 2 2 44 44 ARG HB3 H 1 2.008 0.020 . 2 . . . . B 44 ARG HB3 . 34232 2 528 . 2 2 44 44 ARG HG2 H 1 1.672 0.020 . 2 . . . . B 44 ARG HG2 . 34232 2 529 . 2 2 44 44 ARG HG3 H 1 1.680 0.020 . 2 . . . . B 44 ARG HG3 . 34232 2 530 . 2 2 44 44 ARG HD2 H 1 3.252 0.020 . 2 . . . . B 44 ARG HD2 . 34232 2 531 . 2 2 44 44 ARG HD3 H 1 3.163 0.020 . 2 . . . . B 44 ARG HD3 . 34232 2 532 . 2 2 44 44 ARG C C 13 176.929 0.3 . 1 . . . . B 44 ARG C . 34232 2 533 . 2 2 44 44 ARG CA C 13 58.579 0.3 . 1 . . . . B 44 ARG CA . 34232 2 534 . 2 2 44 44 ARG CB C 13 29.399 0.3 . 1 . . . . B 44 ARG CB . 34232 2 535 . 2 2 44 44 ARG CG C 13 28.676 0.3 . 1 . . . . B 44 ARG CG . 34232 2 536 . 2 2 44 44 ARG CD C 13 43.004 0.3 . 1 . . . . B 44 ARG CD . 34232 2 537 . 2 2 44 44 ARG N N 15 118.576 0.3 . 1 . . . . B 44 ARG N . 34232 2 538 . 2 2 45 45 LYS H H 1 7.559 0.020 . 1 . . . . B 45 LYS H . 34232 2 539 . 2 2 45 45 LYS HA H 1 4.461 0.020 . 1 . . . . B 45 LYS HA . 34232 2 540 . 2 2 45 45 LYS HB2 H 1 1.658 0.020 . 2 . . . . B 45 LYS HB2 . 34232 2 541 . 2 2 45 45 LYS HB3 H 1 2.075 0.020 . 2 . . . . B 45 LYS HB3 . 34232 2 542 . 2 2 45 45 LYS HG2 H 1 1.393 0.020 . 2 . . . . B 45 LYS HG2 . 34232 2 543 . 2 2 45 45 LYS HG3 H 1 1.430 0.020 . 2 . . . . B 45 LYS HG3 . 34232 2 544 . 2 2 45 45 LYS HD2 H 1 1.676 0.020 . 2 . . . . B 45 LYS HD2 . 34232 2 545 . 2 2 45 45 LYS HD3 H 1 1.665 0.020 . 2 . . . . B 45 LYS HD3 . 34232 2 546 . 2 2 45 45 LYS HE2 H 1 2.942 0.020 . 2 . . . . B 45 LYS HE2 . 34232 2 547 . 2 2 45 45 LYS HE3 H 1 3.022 0.020 . 2 . . . . B 45 LYS HE3 . 34232 2 548 . 2 2 45 45 LYS C C 13 174.804 0.3 . 1 . . . . B 45 LYS C . 34232 2 549 . 2 2 45 45 LYS CA C 13 55.513 0.3 . 1 . . . . B 45 LYS CA . 34232 2 550 . 2 2 45 45 LYS CB C 13 31.134 0.3 . 1 . . . . B 45 LYS CB . 34232 2 551 . 2 2 45 45 LYS CG C 13 24.618 0.3 . 1 . . . . B 45 LYS CG . 34232 2 552 . 2 2 45 45 LYS CD C 13 28.566 0.3 . 1 . . . . B 45 LYS CD . 34232 2 553 . 2 2 45 45 LYS CE C 13 42.033 0.3 . 1 . . . . B 45 LYS CE . 34232 2 554 . 2 2 45 45 LYS N N 15 117.232 0.3 . 1 . . . . B 45 LYS N . 34232 2 555 . 2 2 46 46 ASN H H 1 8.315 0.020 . 1 . . . . B 46 ASN H . 34232 2 556 . 2 2 46 46 ASN HA H 1 4.300 0.020 . 1 . . . . B 46 ASN HA . 34232 2 557 . 2 2 46 46 ASN HB2 H 1 2.943 0.020 . 2 . . . . B 46 ASN HB2 . 34232 2 558 . 2 2 46 46 ASN HB3 H 1 3.099 0.020 . 2 . . . . B 46 ASN HB3 . 34232 2 559 . 2 2 46 46 ASN HD21 H 1 6.866 0.020 . 1 . . . . B 46 ASN HD21 . 34232 2 560 . 2 2 46 46 ASN HD22 H 1 7.456 0.020 . 1 . . . . B 46 ASN HD22 . 34232 2 561 . 2 2 46 46 ASN C C 13 174.390 0.3 . 1 . . . . B 46 ASN C . 34232 2 562 . 2 2 46 46 ASN CA C 13 54.495 0.3 . 1 . . . . B 46 ASN CA . 34232 2 563 . 2 2 46 46 ASN CB C 13 36.248 0.3 . 1 . . . . B 46 ASN CB . 34232 2 564 . 2 2 46 46 ASN N N 15 114.843 0.3 . 1 . . . . B 46 ASN N . 34232 2 565 . 2 2 46 46 ASN ND2 N 15 112.778 0.3 . 1 . . . . B 46 ASN ND2 . 34232 2 566 . 2 2 47 47 ARG H H 1 7.313 0.020 . 1 . . . . B 47 ARG H . 34232 2 567 . 2 2 47 47 ARG HA H 1 4.595 0.020 . 1 . . . . B 47 ARG HA . 34232 2 568 . 2 2 47 47 ARG HB2 H 1 1.708 0.020 . 2 . . . . B 47 ARG HB2 . 34232 2 569 . 2 2 47 47 ARG HB3 H 1 1.841 0.020 . 2 . . . . B 47 ARG HB3 . 34232 2 570 . 2 2 47 47 ARG HG2 H 1 1.492 0.020 . 1 . . . . B 47 ARG HG2 . 34232 2 571 . 2 2 47 47 ARG HG3 H 1 1.492 0.020 . 1 . . . . B 47 ARG HG3 . 34232 2 572 . 2 2 47 47 ARG HD2 H 1 3.056 0.020 . 2 . . . . B 47 ARG HD2 . 34232 2 573 . 2 2 47 47 ARG HD3 H 1 3.167 0.020 . 2 . . . . B 47 ARG HD3 . 34232 2 574 . 2 2 47 47 ARG C C 13 175.023 0.3 . 1 . . . . B 47 ARG C . 34232 2 575 . 2 2 47 47 ARG CA C 13 55.082 0.3 . 1 . . . . B 47 ARG CA . 34232 2 576 . 2 2 47 47 ARG CB C 13 31.042 0.3 . 1 . . . . B 47 ARG CB . 34232 2 577 . 2 2 47 47 ARG CG C 13 27.246 0.3 . 1 . . . . B 47 ARG CG . 34232 2 578 . 2 2 47 47 ARG CD C 13 43.416 0.3 . 1 . . . . B 47 ARG CD . 34232 2 579 . 2 2 47 47 ARG N N 15 116.984 0.3 . 1 . . . . B 47 ARG N . 34232 2 580 . 2 2 48 48 GLN H H 1 8.555 0.020 . 1 . . . . B 48 GLN H . 34232 2 581 . 2 2 48 48 GLN HA H 1 5.187 0.020 . 1 . . . . B 48 GLN HA . 34232 2 582 . 2 2 48 48 GLN HB2 H 1 1.868 0.020 . 2 . . . . B 48 GLN HB2 . 34232 2 583 . 2 2 48 48 GLN HB3 H 1 2.055 0.020 . 2 . . . . B 48 GLN HB3 . 34232 2 584 . 2 2 48 48 GLN HG2 H 1 2.157 0.020 . 2 . . . . B 48 GLN HG2 . 34232 2 585 . 2 2 48 48 GLN HG3 H 1 2.568 0.020 . 2 . . . . B 48 GLN HG3 . 34232 2 586 . 2 2 48 48 GLN HE21 H 1 6.786 0.020 . 1 . . . . B 48 GLN HE21 . 34232 2 587 . 2 2 48 48 GLN HE22 H 1 7.316 0.020 . 1 . . . . B 48 GLN HE22 . 34232 2 588 . 2 2 48 48 GLN C C 13 175.553 0.3 . 1 . . . . B 48 GLN C . 34232 2 589 . 2 2 48 48 GLN CA C 13 55.100 0.3 . 1 . . . . B 48 GLN CA . 34232 2 590 . 2 2 48 48 GLN CB C 13 29.652 0.3 . 1 . . . . B 48 GLN CB . 34232 2 591 . 2 2 48 48 GLN CG C 13 34.239 0.3 . 1 . . . . B 48 GLN CG . 34232 2 592 . 2 2 48 48 GLN N N 15 121.192 0.3 . 1 . . . . B 48 GLN N . 34232 2 593 . 2 2 48 48 GLN NE2 N 15 108.842 0.3 . 1 . . . . B 48 GLN NE2 . 34232 2 594 . 2 2 49 49 VAL H H 1 9.195 0.020 . 1 . . . . B 49 VAL H . 34232 2 595 . 2 2 49 49 VAL HA H 1 4.538 0.020 . 1 . . . . B 49 VAL HA . 34232 2 596 . 2 2 49 49 VAL HB H 1 2.187 0.020 . 1 . . . . B 49 VAL HB . 34232 2 597 . 2 2 49 49 VAL HG11 H 1 1.100 0.020 . 1 . . . . B 49 VAL HG11 . 34232 2 598 . 2 2 49 49 VAL HG12 H 1 1.100 0.020 . 1 . . . . B 49 VAL HG12 . 34232 2 599 . 2 2 49 49 VAL HG13 H 1 1.100 0.020 . 1 . . . . B 49 VAL HG13 . 34232 2 600 . 2 2 49 49 VAL HG21 H 1 0.975 0.020 . 1 . . . . B 49 VAL HG21 . 34232 2 601 . 2 2 49 49 VAL HG22 H 1 0.975 0.020 . 1 . . . . B 49 VAL HG22 . 34232 2 602 . 2 2 49 49 VAL HG23 H 1 0.975 0.020 . 1 . . . . B 49 VAL HG23 . 34232 2 603 . 2 2 49 49 VAL C C 13 174.456 0.3 . 1 . . . . B 49 VAL C . 34232 2 604 . 2 2 49 49 VAL CA C 13 60.519 0.3 . 1 . . . . B 49 VAL CA . 34232 2 605 . 2 2 49 49 VAL CB C 13 34.785 0.3 . 1 . . . . B 49 VAL CB . 34232 2 606 . 2 2 49 49 VAL CG1 C 13 22.229 0.3 . 1 . . . . B 49 VAL CG1 . 34232 2 607 . 2 2 49 49 VAL CG2 C 13 20.509 0.3 . 1 . . . . B 49 VAL CG2 . 34232 2 608 . 2 2 49 49 VAL N N 15 121.630 0.3 . 1 . . . . B 49 VAL N . 34232 2 609 . 2 2 50 50 CYS H H 1 8.781 0.020 . 1 . . . . B 50 CYS H . 34232 2 610 . 2 2 50 50 CYS HA H 1 5.012 0.020 . 1 . . . . B 50 CYS HA . 34232 2 611 . 2 2 50 50 CYS HB2 H 1 2.789 0.020 . 2 . . . . B 50 CYS HB2 . 34232 2 612 . 2 2 50 50 CYS HB3 H 1 3.886 0.020 . 2 . . . . B 50 CYS HB3 . 34232 2 613 . 2 2 50 50 CYS C C 13 173.655 0.3 . 1 . . . . B 50 CYS C . 34232 2 614 . 2 2 50 50 CYS CA C 13 57.854 0.3 . 1 . . . . B 50 CYS CA . 34232 2 615 . 2 2 50 50 CYS CB C 13 48.399 0.3 . 1 . . . . B 50 CYS CB . 34232 2 616 . 2 2 50 50 CYS N N 15 124.733 0.3 . 1 . . . . B 50 CYS N . 34232 2 617 . 2 2 51 51 ALA H H 1 9.754 0.020 . 1 . . . . B 51 ALA H . 34232 2 618 . 2 2 51 51 ALA HA H 1 4.957 0.020 . 1 . . . . B 51 ALA HA . 34232 2 619 . 2 2 51 51 ALA HB1 H 1 1.218 0.020 . 1 . . . . B 51 ALA HB1 . 34232 2 620 . 2 2 51 51 ALA HB2 H 1 1.218 0.020 . 1 . . . . B 51 ALA HB2 . 34232 2 621 . 2 2 51 51 ALA HB3 H 1 1.218 0.020 . 1 . . . . B 51 ALA HB3 . 34232 2 622 . 2 2 51 51 ALA C C 13 174.109 0.3 . 1 . . . . B 51 ALA C . 34232 2 623 . 2 2 51 51 ALA CA C 13 50.655 0.3 . 1 . . . . B 51 ALA CA . 34232 2 624 . 2 2 51 51 ALA CB C 13 23.657 0.3 . 1 . . . . B 51 ALA CB . 34232 2 625 . 2 2 51 51 ALA N N 15 124.623 0.3 . 1 . . . . B 51 ALA N . 34232 2 626 . 2 2 52 52 ASN H H 1 8.242 0.020 . 1 . . . . B 52 ASN H . 34232 2 627 . 2 2 52 52 ASN HA H 1 4.117 0.020 . 1 . . . . B 52 ASN HA . 34232 2 628 . 2 2 52 52 ASN HB2 H 1 1.384 0.020 . 2 . . . . B 52 ASN HB2 . 34232 2 629 . 2 2 52 52 ASN HB3 H 1 2.545 0.020 . 2 . . . . B 52 ASN HB3 . 34232 2 630 . 2 2 52 52 ASN HD21 H 1 6.976 0.020 . 1 . . . . B 52 ASN HD21 . 34232 2 631 . 2 2 52 52 ASN HD22 H 1 7.156 0.020 . 1 . . . . B 52 ASN HD22 . 34232 2 632 . 2 2 52 52 ASN CA C 13 49.896 0.3 . 1 . . . . B 52 ASN CA . 34232 2 633 . 2 2 52 52 ASN CB C 13 38.640 0.3 . 1 . . . . B 52 ASN CB . 34232 2 634 . 2 2 52 52 ASN N N 15 120.179 0.3 . 1 . . . . B 52 ASN N . 34232 2 635 . 2 2 52 52 ASN ND2 N 15 111.140 0.3 . 1 . . . . B 52 ASN ND2 . 34232 2 636 . 2 2 53 53 PRO HA H 1 3.881 0.020 . 1 . . . . B 53 PRO HA . 34232 2 637 . 2 2 53 53 PRO HB2 H 1 2.016 0.020 . 1 . . . . B 53 PRO HB2 . 34232 2 638 . 2 2 53 53 PRO HB3 H 1 2.016 0.020 . 1 . . . . B 53 PRO HB3 . 34232 2 639 . 2 2 53 53 PRO HG2 H 1 1.754 0.020 . 2 . . . . B 53 PRO HG2 . 34232 2 640 . 2 2 53 53 PRO HG3 H 1 1.926 0.020 . 2 . . . . B 53 PRO HG3 . 34232 2 641 . 2 2 53 53 PRO HD2 H 1 3.726 0.020 . 2 . . . . B 53 PRO HD2 . 34232 2 642 . 2 2 53 53 PRO HD3 H 1 4.095 0.020 . 2 . . . . B 53 PRO HD3 . 34232 2 643 . 2 2 53 53 PRO C C 13 175.358 0.3 . 1 . . . . B 53 PRO C . 34232 2 644 . 2 2 53 53 PRO CA C 13 63.645 0.3 . 1 . . . . B 53 PRO CA . 34232 2 645 . 2 2 53 53 PRO CB C 13 31.967 0.3 . 1 . . . . B 53 PRO CB . 34232 2 646 . 2 2 53 53 PRO CG C 13 26.625 0.3 . 1 . . . . B 53 PRO CG . 34232 2 647 . 2 2 53 53 PRO CD C 13 50.512 0.3 . 1 . . . . B 53 PRO CD . 34232 2 648 . 2 2 54 54 GLU H H 1 7.630 0.020 . 1 . . . . B 54 GLU H . 34232 2 649 . 2 2 54 54 GLU HA H 1 4.071 0.020 . 1 . . . . B 54 GLU HA . 34232 2 650 . 2 2 54 54 GLU HB2 H 1 1.707 0.020 . 2 . . . . B 54 GLU HB2 . 34232 2 651 . 2 2 54 54 GLU HB3 H 1 2.003 0.020 . 2 . . . . B 54 GLU HB3 . 34232 2 652 . 2 2 54 54 GLU HG2 H 1 2.171 0.020 . 2 . . . . B 54 GLU HG2 . 34232 2 653 . 2 2 54 54 GLU HG3 H 1 2.301 0.020 . 2 . . . . B 54 GLU HG3 . 34232 2 654 . 2 2 54 54 GLU C C 13 177.624 0.3 . 1 . . . . B 54 GLU C . 34232 2 655 . 2 2 54 54 GLU CA C 13 56.223 0.3 . 1 . . . . B 54 GLU CA . 34232 2 656 . 2 2 54 54 GLU CB C 13 29.490 0.3 . 1 . . . . B 54 GLU CB . 34232 2 657 . 2 2 54 54 GLU CG C 13 35.432 0.3 . 1 . . . . B 54 GLU CG . 34232 2 658 . 2 2 54 54 GLU N N 15 114.570 0.3 . 1 . . . . B 54 GLU N . 34232 2 659 . 2 2 55 55 LYS H H 1 7.317 0.020 . 1 . . . . B 55 LYS H . 34232 2 660 . 2 2 55 55 LYS HA H 1 4.220 0.020 . 1 . . . . B 55 LYS HA . 34232 2 661 . 2 2 55 55 LYS HB2 H 1 1.524 0.020 . 2 . . . . B 55 LYS HB2 . 34232 2 662 . 2 2 55 55 LYS HB3 H 1 1.512 0.020 . 2 . . . . B 55 LYS HB3 . 34232 2 663 . 2 2 55 55 LYS HG2 H 1 1.223 0.020 . 2 . . . . B 55 LYS HG2 . 34232 2 664 . 2 2 55 55 LYS HG3 H 1 1.612 0.020 . 2 . . . . B 55 LYS HG3 . 34232 2 665 . 2 2 55 55 LYS HD2 H 1 1.760 0.020 . 2 . . . . B 55 LYS HD2 . 34232 2 666 . 2 2 55 55 LYS HD3 H 1 1.743 0.020 . 2 . . . . B 55 LYS HD3 . 34232 2 667 . 2 2 55 55 LYS HE2 H 1 2.968 0.020 . 2 . . . . B 55 LYS HE2 . 34232 2 668 . 2 2 55 55 LYS HE3 H 1 3.123 0.020 . 2 . . . . B 55 LYS HE3 . 34232 2 669 . 2 2 55 55 LYS C C 13 177.402 0.3 . 1 . . . . B 55 LYS C . 34232 2 670 . 2 2 55 55 LYS CA C 13 54.027 0.3 . 1 . . . . B 55 LYS CA . 34232 2 671 . 2 2 55 55 LYS CB C 13 31.817 0.3 . 1 . . . . B 55 LYS CB . 34232 2 672 . 2 2 55 55 LYS CG C 13 24.458 0.3 . 1 . . . . B 55 LYS CG . 34232 2 673 . 2 2 55 55 LYS CD C 13 27.961 0.3 . 1 . . . . B 55 LYS CD . 34232 2 674 . 2 2 55 55 LYS CE C 13 41.851 0.3 . 1 . . . . B 55 LYS CE . 34232 2 675 . 2 2 55 55 LYS N N 15 118.106 0.3 . 1 . . . . B 55 LYS N . 34232 2 676 . 2 2 56 56 LYS H H 1 8.743 0.020 . 1 . . . . B 56 LYS H . 34232 2 677 . 2 2 56 56 LYS HA H 1 3.810 0.020 . 1 . . . . B 56 LYS HA . 34232 2 678 . 2 2 56 56 LYS HB2 H 1 1.930 0.020 . 1 . . . . B 56 LYS HB2 . 34232 2 679 . 2 2 56 56 LYS HB3 H 1 1.930 0.020 . 1 . . . . B 56 LYS HB3 . 34232 2 680 . 2 2 56 56 LYS HG2 H 1 1.378 0.020 . 2 . . . . B 56 LYS HG2 . 34232 2 681 . 2 2 56 56 LYS HG3 H 1 1.484 0.020 . 2 . . . . B 56 LYS HG3 . 34232 2 682 . 2 2 56 56 LYS HD2 H 1 1.704 0.020 . 1 . . . . B 56 LYS HD2 . 34232 2 683 . 2 2 56 56 LYS HD3 H 1 1.704 0.020 . 1 . . . . B 56 LYS HD3 . 34232 2 684 . 2 2 56 56 LYS HE2 H 1 3.112 0.020 . 2 . . . . B 56 LYS HE2 . 34232 2 685 . 2 2 56 56 LYS HE3 H 1 3.152 0.020 . 2 . . . . B 56 LYS HE3 . 34232 2 686 . 2 2 56 56 LYS C C 13 178.708 0.3 . 1 . . . . B 56 LYS C . 34232 2 687 . 2 2 56 56 LYS CA C 13 60.294 0.3 . 1 . . . . B 56 LYS CA . 34232 2 688 . 2 2 56 56 LYS CB C 13 31.967 0.3 . 1 . . . . B 56 LYS CB . 34232 2 689 . 2 2 56 56 LYS CG C 13 24.879 0.3 . 1 . . . . B 56 LYS CG . 34232 2 690 . 2 2 56 56 LYS CD C 13 29.296 0.3 . 1 . . . . B 56 LYS CD . 34232 2 691 . 2 2 56 56 LYS CE C 13 41.806 0.3 . 1 . . . . B 56 LYS CE . 34232 2 692 . 2 2 56 56 LYS N N 15 125.131 0.3 . 1 . . . . B 56 LYS N . 34232 2 693 . 2 2 57 57 TRP H H 1 8.145 0.020 . 1 . . . . B 57 TRP H . 34232 2 694 . 2 2 57 57 TRP HA H 1 4.342 0.020 . 1 . . . . B 57 TRP HA . 34232 2 695 . 2 2 57 57 TRP HB2 H 1 3.114 0.020 . 2 . . . . B 57 TRP HB2 . 34232 2 696 . 2 2 57 57 TRP HB3 H 1 3.097 0.020 . 2 . . . . B 57 TRP HB3 . 34232 2 697 . 2 2 57 57 TRP HD1 H 1 7.606 0.020 . 1 . . . . B 57 TRP HD1 . 34232 2 698 . 2 2 57 57 TRP HE1 H 1 10.246 0.020 . 1 . . . . B 57 TRP HE1 . 34232 2 699 . 2 2 57 57 TRP HE3 H 1 6.283 0.020 . 1 . . . . B 57 TRP HE3 . 34232 2 700 . 2 2 57 57 TRP HZ2 H 1 7.148 0.020 . 1 . . . . B 57 TRP HZ2 . 34232 2 701 . 2 2 57 57 TRP HZ3 H 1 6.292 0.020 . 1 . . . . B 57 TRP HZ3 . 34232 2 702 . 2 2 57 57 TRP HH2 H 1 6.738 0.020 . 1 . . . . B 57 TRP HH2 . 34232 2 703 . 2 2 57 57 TRP C C 13 176.511 0.3 . 1 . . . . B 57 TRP C . 34232 2 704 . 2 2 57 57 TRP CA C 13 59.004 0.3 . 1 . . . . B 57 TRP CA . 34232 2 705 . 2 2 57 57 TRP CB C 13 26.394 0.3 . 1 . . . . B 57 TRP CB . 34232 2 706 . 2 2 57 57 TRP CD1 C 13 127.881 0.3 . 1 . . . . B 57 TRP CD1 . 34232 2 707 . 2 2 57 57 TRP CE3 C 13 121.280 0.3 . 1 . . . . B 57 TRP CE3 . 34232 2 708 . 2 2 57 57 TRP CZ2 C 13 114.679 0.3 . 1 . . . . B 57 TRP CZ2 . 34232 2 709 . 2 2 57 57 TRP CZ3 C 13 121.056 0.3 . 1 . . . . B 57 TRP CZ3 . 34232 2 710 . 2 2 57 57 TRP CH2 C 13 122.956 0.3 . 1 . . . . B 57 TRP CH2 . 34232 2 711 . 2 2 57 57 TRP N N 15 115.363 0.3 . 1 . . . . B 57 TRP N . 34232 2 712 . 2 2 57 57 TRP NE1 N 15 129.063 0.3 . 1 . . . . B 57 TRP NE1 . 34232 2 713 . 2 2 58 58 VAL H H 1 5.710 0.020 . 1 . . . . B 58 VAL H . 34232 2 714 . 2 2 58 58 VAL HA H 1 2.732 0.020 . 1 . . . . B 58 VAL HA . 34232 2 715 . 2 2 58 58 VAL HB H 1 1.686 0.020 . 1 . . . . B 58 VAL HB . 34232 2 716 . 2 2 58 58 VAL HG11 H 1 0.370 0.020 . 1 . . . . B 58 VAL HG11 . 34232 2 717 . 2 2 58 58 VAL HG12 H 1 0.370 0.020 . 1 . . . . B 58 VAL HG12 . 34232 2 718 . 2 2 58 58 VAL HG13 H 1 0.370 0.020 . 1 . . . . B 58 VAL HG13 . 34232 2 719 . 2 2 58 58 VAL HG21 H 1 -0.803 0.020 . 1 . . . . B 58 VAL HG21 . 34232 2 720 . 2 2 58 58 VAL HG22 H 1 -0.803 0.020 . 1 . . . . B 58 VAL HG22 . 34232 2 721 . 2 2 58 58 VAL HG23 H 1 -0.803 0.020 . 1 . . . . B 58 VAL HG23 . 34232 2 722 . 2 2 58 58 VAL C C 13 177.338 0.3 . 1 . . . . B 58 VAL C . 34232 2 723 . 2 2 58 58 VAL CA C 13 65.695 0.3 . 1 . . . . B 58 VAL CA . 34232 2 724 . 2 2 58 58 VAL CB C 13 30.651 0.3 . 1 . . . . B 58 VAL CB . 34232 2 725 . 2 2 58 58 VAL CG1 C 13 21.203 0.3 . 1 . . . . B 58 VAL CG1 . 34232 2 726 . 2 2 58 58 VAL CG2 C 13 20.804 0.3 . 1 . . . . B 58 VAL CG2 . 34232 2 727 . 2 2 58 58 VAL N N 15 122.309 0.3 . 1 . . . . B 58 VAL N . 34232 2 728 . 2 2 59 59 ARG H H 1 7.244 0.020 . 1 . . . . B 59 ARG H . 34232 2 729 . 2 2 59 59 ARG HA H 1 3.807 0.020 . 1 . . . . B 59 ARG HA . 34232 2 730 . 2 2 59 59 ARG HB2 H 1 1.700 0.020 . 2 . . . . B 59 ARG HB2 . 34232 2 731 . 2 2 59 59 ARG HB3 H 1 1.868 0.020 . 2 . . . . B 59 ARG HB3 . 34232 2 732 . 2 2 59 59 ARG HG2 H 1 1.547 0.020 . 2 . . . . B 59 ARG HG2 . 34232 2 733 . 2 2 59 59 ARG HG3 H 1 1.727 0.020 . 2 . . . . B 59 ARG HG3 . 34232 2 734 . 2 2 59 59 ARG HD2 H 1 3.127 0.020 . 2 . . . . B 59 ARG HD2 . 34232 2 735 . 2 2 59 59 ARG HD3 H 1 3.157 0.020 . 2 . . . . B 59 ARG HD3 . 34232 2 736 . 2 2 59 59 ARG C C 13 178.927 0.3 . 1 . . . . B 59 ARG C . 34232 2 737 . 2 2 59 59 ARG CA C 13 59.182 0.3 . 1 . . . . B 59 ARG CA . 34232 2 738 . 2 2 59 59 ARG CB C 13 29.406 0.3 . 1 . . . . B 59 ARG CB . 34232 2 739 . 2 2 59 59 ARG CG C 13 27.382 0.3 . 1 . . . . B 59 ARG CG . 34232 2 740 . 2 2 59 59 ARG CD C 13 43.187 0.3 . 1 . . . . B 59 ARG CD . 34232 2 741 . 2 2 59 59 ARG N N 15 118.337 0.3 . 1 . . . . B 59 ARG N . 34232 2 742 . 2 2 60 60 GLU H H 1 8.339 0.020 . 1 . . . . B 60 GLU H . 34232 2 743 . 2 2 60 60 GLU HA H 1 4.093 0.020 . 1 . . . . B 60 GLU HA . 34232 2 744 . 2 2 60 60 GLU HB2 H 1 2.195 0.020 . 2 . . . . B 60 GLU HB2 . 34232 2 745 . 2 2 60 60 GLU HB3 H 1 2.303 0.020 . 2 . . . . B 60 GLU HB3 . 34232 2 746 . 2 2 60 60 GLU HG2 H 1 2.340 0.020 . 2 . . . . B 60 GLU HG2 . 34232 2 747 . 2 2 60 60 GLU HG3 H 1 2.547 0.020 . 2 . . . . B 60 GLU HG3 . 34232 2 748 . 2 2 60 60 GLU C C 13 179.695 0.3 . 1 . . . . B 60 GLU C . 34232 2 749 . 2 2 60 60 GLU CA C 13 59.022 0.3 . 1 . . . . B 60 GLU CA . 34232 2 750 . 2 2 60 60 GLU CB C 13 28.908 0.3 . 1 . . . . B 60 GLU CB . 34232 2 751 . 2 2 60 60 GLU CG C 13 35.985 0.3 . 1 . . . . B 60 GLU CG . 34232 2 752 . 2 2 60 60 GLU N N 15 118.431 0.3 . 1 . . . . B 60 GLU N . 34232 2 753 . 2 2 61 61 TYR H H 1 8.537 0.020 . 1 . . . . B 61 TYR H . 34232 2 754 . 2 2 61 61 TYR HA H 1 4.340 0.020 . 1 . . . . B 61 TYR HA . 34232 2 755 . 2 2 61 61 TYR HB2 H 1 2.808 0.020 . 2 . . . . B 61 TYR HB2 . 34232 2 756 . 2 2 61 61 TYR HB3 H 1 3.567 0.020 . 2 . . . . B 61 TYR HB3 . 34232 2 757 . 2 2 61 61 TYR HD1 H 1 6.853 0.020 . 1 . . . . B 61 TYR HD1 . 34232 2 758 . 2 2 61 61 TYR HD2 H 1 6.853 0.020 . 1 . . . . B 61 TYR HD2 . 34232 2 759 . 2 2 61 61 TYR HE1 H 1 6.737 0.020 . 1 . . . . B 61 TYR HE1 . 34232 2 760 . 2 2 61 61 TYR HE2 H 1 6.737 0.020 . 1 . . . . B 61 TYR HE2 . 34232 2 761 . 2 2 61 61 TYR C C 13 178.823 0.3 . 1 . . . . B 61 TYR C . 34232 2 762 . 2 2 61 61 TYR CA C 13 59.901 0.3 . 1 . . . . B 61 TYR CA . 34232 2 763 . 2 2 61 61 TYR CB C 13 37.097 0.3 . 1 . . . . B 61 TYR CB . 34232 2 764 . 2 2 61 61 TYR CD1 C 13 131.023 0.3 . 1 . . . . B 61 TYR CD1 . 34232 2 765 . 2 2 61 61 TYR CD2 C 13 131.023 0.3 . 1 . . . . B 61 TYR CD2 . 34232 2 766 . 2 2 61 61 TYR CE1 C 13 117.201 0.3 . 1 . . . . B 61 TYR CE1 . 34232 2 767 . 2 2 61 61 TYR CE2 C 13 117.201 0.3 . 1 . . . . B 61 TYR CE2 . 34232 2 768 . 2 2 61 61 TYR N N 15 122.134 0.3 . 1 . . . . B 61 TYR N . 34232 2 769 . 2 2 62 62 ILE H H 1 8.405 0.020 . 1 . . . . B 62 ILE H . 34232 2 770 . 2 2 62 62 ILE HA H 1 3.240 0.020 . 1 . . . . B 62 ILE HA . 34232 2 771 . 2 2 62 62 ILE HB H 1 1.691 0.020 . 1 . . . . B 62 ILE HB . 34232 2 772 . 2 2 62 62 ILE HG12 H 1 0.243 0.020 . 2 . . . . B 62 ILE HG12 . 34232 2 773 . 2 2 62 62 ILE HG13 H 1 1.505 0.020 . 2 . . . . B 62 ILE HG13 . 34232 2 774 . 2 2 62 62 ILE HG21 H 1 0.581 0.020 . 1 . . . . B 62 ILE HG21 . 34232 2 775 . 2 2 62 62 ILE HG22 H 1 0.581 0.020 . 1 . . . . B 62 ILE HG22 . 34232 2 776 . 2 2 62 62 ILE HG23 H 1 0.581 0.020 . 1 . . . . B 62 ILE HG23 . 34232 2 777 . 2 2 62 62 ILE HD11 H 1 0.532 0.020 . 1 . . . . B 62 ILE HD11 . 34232 2 778 . 2 2 62 62 ILE HD12 H 1 0.532 0.020 . 1 . . . . B 62 ILE HD12 . 34232 2 779 . 2 2 62 62 ILE HD13 H 1 0.532 0.020 . 1 . . . . B 62 ILE HD13 . 34232 2 780 . 2 2 62 62 ILE C C 13 178.373 0.3 . 1 . . . . B 62 ILE C . 34232 2 781 . 2 2 62 62 ILE CA C 13 65.740 0.3 . 1 . . . . B 62 ILE CA . 34232 2 782 . 2 2 62 62 ILE CB C 13 37.617 0.3 . 1 . . . . B 62 ILE CB . 34232 2 783 . 2 2 62 62 ILE CG1 C 13 27.961 0.3 . 1 . . . . B 62 ILE CG1 . 34232 2 784 . 2 2 62 62 ILE CG2 C 13 16.525 0.3 . 1 . . . . B 62 ILE CG2 . 34232 2 785 . 2 2 62 62 ILE CD1 C 13 13.788 0.3 . 1 . . . . B 62 ILE CD1 . 34232 2 786 . 2 2 62 62 ILE N N 15 119.584 0.3 . 1 . . . . B 62 ILE N . 34232 2 787 . 2 2 63 63 ASN H H 1 7.989 0.020 . 1 . . . . B 63 ASN H . 34232 2 788 . 2 2 63 63 ASN HA H 1 4.497 0.020 . 1 . . . . B 63 ASN HA . 34232 2 789 . 2 2 63 63 ASN HB2 H 1 2.901 0.020 . 2 . . . . B 63 ASN HB2 . 34232 2 790 . 2 2 63 63 ASN HB3 H 1 2.909 0.020 . 2 . . . . B 63 ASN HB3 . 34232 2 791 . 2 2 63 63 ASN HD21 H 1 6.801 0.020 . 1 . . . . B 63 ASN HD21 . 34232 2 792 . 2 2 63 63 ASN HD22 H 1 7.591 0.020 . 1 . . . . B 63 ASN HD22 . 34232 2 793 . 2 2 63 63 ASN C C 13 177.005 0.3 . 1 . . . . B 63 ASN C . 34232 2 794 . 2 2 63 63 ASN CA C 13 55.762 0.3 . 1 . . . . B 63 ASN CA . 34232 2 795 . 2 2 63 63 ASN CB C 13 38.107 0.3 . 1 . . . . B 63 ASN CB . 34232 2 796 . 2 2 63 63 ASN N N 15 118.488 0.3 . 1 . . . . B 63 ASN N . 34232 2 797 . 2 2 63 63 ASN ND2 N 15 111.588 0.3 . 1 . . . . B 63 ASN ND2 . 34232 2 798 . 2 2 64 64 SER H H 1 7.919 0.020 . 1 . . . . B 64 SER H . 34232 2 799 . 2 2 64 64 SER HA H 1 4.461 0.020 . 1 . . . . B 64 SER HA . 34232 2 800 . 2 2 64 64 SER HB2 H 1 3.886 0.020 . 2 . . . . B 64 SER HB2 . 34232 2 801 . 2 2 64 64 SER HB3 H 1 4.083 0.020 . 2 . . . . B 64 SER HB3 . 34232 2 802 . 2 2 64 64 SER C C 13 175.640 0.3 . 1 . . . . B 64 SER C . 34232 2 803 . 2 2 64 64 SER CA C 13 60.165 0.3 . 1 . . . . B 64 SER CA . 34232 2 804 . 2 2 64 64 SER CB C 13 63.968 0.3 . 1 . . . . B 64 SER CB . 34232 2 805 . 2 2 64 64 SER N N 15 114.166 0.3 . 1 . . . . B 64 SER N . 34232 2 806 . 2 2 65 65 LEU H H 1 7.950 0.020 . 1 . . . . B 65 LEU H . 34232 2 807 . 2 2 65 65 LEU HA H 1 4.367 0.020 . 1 . . . . B 65 LEU HA . 34232 2 808 . 2 2 65 65 LEU HB2 H 1 1.776 0.020 . 2 . . . . B 65 LEU HB2 . 34232 2 809 . 2 2 65 65 LEU HB3 H 1 1.947 0.020 . 2 . . . . B 65 LEU HB3 . 34232 2 810 . 2 2 65 65 LEU HG H 1 1.694 0.020 . 1 . . . . B 65 LEU HG . 34232 2 811 . 2 2 65 65 LEU HD11 H 1 0.860 0.020 . 1 . . . . B 65 LEU HD11 . 34232 2 812 . 2 2 65 65 LEU HD12 H 1 0.860 0.020 . 1 . . . . B 65 LEU HD12 . 34232 2 813 . 2 2 65 65 LEU HD13 H 1 0.860 0.020 . 1 . . . . B 65 LEU HD13 . 34232 2 814 . 2 2 65 65 LEU HD21 H 1 0.832 0.020 . 1 . . . . B 65 LEU HD21 . 34232 2 815 . 2 2 65 65 LEU HD22 H 1 0.832 0.020 . 1 . . . . B 65 LEU HD22 . 34232 2 816 . 2 2 65 65 LEU HD23 H 1 0.832 0.020 . 1 . . . . B 65 LEU HD23 . 34232 2 817 . 2 2 65 65 LEU C C 13 177.559 0.3 . 1 . . . . B 65 LEU C . 34232 2 818 . 2 2 65 65 LEU CA C 13 55.944 0.3 . 1 . . . . B 65 LEU CA . 34232 2 819 . 2 2 65 65 LEU CB C 13 43.163 0.3 . 1 . . . . B 65 LEU CB . 34232 2 820 . 2 2 65 65 LEU CG C 13 27.139 0.3 . 1 . . . . B 65 LEU CG . 34232 2 821 . 2 2 65 65 LEU CD1 C 13 26.323 0.3 . 1 . . . . B 65 LEU CD1 . 34232 2 822 . 2 2 65 65 LEU CD2 C 13 23.236 0.3 . 1 . . . . B 65 LEU CD2 . 34232 2 823 . 2 2 65 65 LEU N N 15 122.486 0.3 . 1 . . . . B 65 LEU N . 34232 2 824 . 2 2 66 66 SER H H 1 7.989 0.020 . 1 . . . . B 66 SER H . 34232 2 825 . 2 2 66 66 SER HA H 1 4.700 0.020 . 1 . . . . B 66 SER HA . 34232 2 826 . 2 2 66 66 SER HB2 H 1 4.072 0.020 . 2 . . . . B 66 SER HB2 . 34232 2 827 . 2 2 66 66 SER HB3 H 1 4.079 0.020 . 2 . . . . B 66 SER HB3 . 34232 2 828 . 2 2 66 66 SER C C 13 174.013 0.3 . 1 . . . . B 66 SER C . 34232 2 829 . 2 2 66 66 SER CA C 13 58.926 0.3 . 1 . . . . B 66 SER CA . 34232 2 830 . 2 2 66 66 SER CB C 13 64.018 0.3 . 1 . . . . B 66 SER CB . 34232 2 831 . 2 2 66 66 SER N N 15 114.557 0.3 . 1 . . . . B 66 SER N . 34232 2 832 . 2 2 67 67 MET H H 1 7.997 0.020 . 1 . . . . B 67 MET H . 34232 2 833 . 2 2 67 67 MET HA H 1 4.591 0.020 . 1 . . . . B 67 MET HA . 34232 2 834 . 2 2 67 67 MET HB2 H 1 2.086 0.020 . 2 . . . . B 67 MET HB2 . 34232 2 835 . 2 2 67 67 MET HB3 H 1 2.241 0.020 . 2 . . . . B 67 MET HB3 . 34232 2 836 . 2 2 67 67 MET HG2 H 1 2.642 0.020 . 1 . . . . B 67 MET HG2 . 34232 2 837 . 2 2 67 67 MET HG3 H 1 2.642 0.020 . 1 . . . . B 67 MET HG3 . 34232 2 838 . 2 2 67 67 MET HE1 H 1 2.156 0.020 . 1 . . . . B 67 MET HE1 . 34232 2 839 . 2 2 67 67 MET HE2 H 1 2.156 0.020 . 1 . . . . B 67 MET HE2 . 34232 2 840 . 2 2 67 67 MET HE3 H 1 2.156 0.020 . 1 . . . . B 67 MET HE3 . 34232 2 841 . 2 2 67 67 MET C C 13 175.331 0.3 . 1 . . . . B 67 MET C . 34232 2 842 . 2 2 67 67 MET CA C 13 55.553 0.3 . 1 . . . . B 67 MET CA . 34232 2 843 . 2 2 67 67 MET CB C 13 33.332 0.3 . 1 . . . . B 67 MET CB . 34232 2 844 . 2 2 67 67 MET CG C 13 31.959 0.3 . 1 . . . . B 67 MET CG . 34232 2 845 . 2 2 67 67 MET CE C 13 16.827 0.3 . 1 . . . . B 67 MET CE . 34232 2 846 . 2 2 67 67 MET N N 15 121.701 0.3 . 1 . . . . B 67 MET N . 34232 2 847 . 2 2 68 68 SER H H 1 7.937 0.020 . 1 . . . . B 68 SER H . 34232 2 848 . 2 2 68 68 SER HA H 1 4.345 0.020 . 1 . . . . B 68 SER HA . 34232 2 849 . 2 2 68 68 SER HB2 H 1 3.882 0.020 . 2 . . . . B 68 SER HB2 . 34232 2 850 . 2 2 68 68 SER HB3 H 1 3.893 0.020 . 2 . . . . B 68 SER HB3 . 34232 2 851 . 2 2 68 68 SER CA C 13 59.684 0.3 . 1 . . . . B 68 SER CA . 34232 2 852 . 2 2 68 68 SER CB C 13 64.770 0.3 . 1 . . . . B 68 SER CB . 34232 2 853 . 2 2 68 68 SER N N 15 122.116 0.3 . 1 . . . . B 68 SER N . 34232 2 stop_ save_