data_16624 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16624 _Entry.Title ; Solution Structure of an Acyl Carrier Protein Domain from Fungal Type I Polyketide Synthase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-03 _Entry.Accession_date 2009-12-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution Structure of holo-ACP Domain from Norsolorinic acid Synthase in Aspergillus parasiticus' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Pakorn Wattana-amorn . . . 16624 2 Christopher Williams . . . 16624 3 Eliza Ploskon . . . 16624 4 Russell Cox . J. . 16624 5 Thomas Simpson . J. . 16624 6 John Crosby . . . 16624 7 Matthew Crump . P. . 16624 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 16624 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acyl Carrier Protein' . 16624 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16624 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 365 16624 '15N chemical shifts' 93 16624 '1H chemical shifts' 601 16624 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 3 . . 2010-06-02 2009-12-03 update BMRB 'edit entity/assembly name' 16624 2 . . 2010-05-19 2009-12-03 update BMRB 'complete entry citation' 16624 1 . . 2010-02-09 2009-12-03 original author 'original release' 16624 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KR5 'BMRB Entry Tracking System' 16624 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16624 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20136099 _Citation.Full_citation . _Citation.Title 'Solution structure of an acyl carrier protein domain from a fungal type I polyketide synthase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 49 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2186 _Citation.Page_last 2193 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pakorn Wattana-amorn . . . 16624 1 2 Christopher Williams . . . 16624 1 3 Eliza Posko . . . 16624 1 4 Russell Cox . J. . 16624 1 5 Thomas Simpson . J. . 16624 1 6 John Crosby . . . 16624 1 7 Matthew Crump . P. . 16624 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16624 _Assembly.ID 1 _Assembly.Name 'acyl carrier protein from a fungal type I polyketide synthase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 ACP 1 $entity_1 A . yes native no no . . . 16624 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 PNS 44 44 HG . 44 SER HG 16624 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16624 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ACP _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 ; AMAKGVGVSNEKLDAVMRVV SEESGIALEELTDDSNFADM GIDXLSSMVIGSRFREDLGL DLGPEFSLFIDCTTVRALKD FMLGSGDAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9429.646 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KR5 . "Solution Structure Of An Acyl Carrier Protein Domain From Fu I Polyketide Synthase" . . . . . 100.00 89 98.88 98.88 1.62e-52 . . . . 16624 1 2 no DBJ BAC45240 . "polyketide synthase [Aspergillus oryzae]" . . . . . 97.75 2109 98.85 98.85 1.27e-48 . . . . 16624 1 3 no DBJ BAE59509 . "unnamed protein product [Aspergillus oryzae RIB40]" . . . . . 97.75 2109 98.85 98.85 1.27e-48 . . . . 16624 1 4 no DBJ BAE71314 . "polyketide synthase [Aspergillus oryzae]" . . . . . 97.75 2009 98.85 98.85 8.81e-49 . . . . 16624 1 5 no GB AAC41674 . "polyketide synthase [Aspergillus parasiticus]" . . . . . 97.75 2109 98.85 98.85 1.39e-48 . . . . 16624 1 6 no GB AAC41675 . "polyketide synthase [Aspergillus parasiticus]" . . . . . 97.75 2109 98.85 98.85 1.39e-48 . . . . 16624 1 7 no GB AAR32704 . "PksA [Aspergillus sp. L]" . . . . . 97.75 2109 98.85 98.85 1.28e-48 . . . . 16624 1 8 no GB AAS66004 . "polyketide synthase [Aspergillus parasiticus]" . . . . . 97.75 2109 98.85 98.85 1.39e-48 . . . . 16624 1 9 no GB AAS90022 . "PksA [Aspergillus flavus]" . . . . . 97.75 2109 98.85 98.85 1.27e-48 . . . . 16624 1 10 no PRF 2123354A . "polyketide synthase" . . . . . 97.75 2109 98.85 98.85 1.39e-48 . . . . 16624 1 11 no REF XP_001821511 . "sterigmatocystin biosynthesis polyketide synthase [Aspergillus oryzae RIB40]" . . . . . 97.75 2109 98.85 98.85 1.27e-48 . . . . 16624 1 12 no REF XP_002379951 . "aflC / pksA / pksL1 / polyketide synthase [Aspergillus flavus NRRL3357]" . . . . . 97.75 2109 97.70 98.85 4.49e-48 . . . . 16624 1 13 no SP Q12053 . "RecName: Full=Noranthrone synthase; AltName: Full=Aflatoxin biosynthesis polyketide synthase; Short=PKS; AltName: Full=Aflatoxi" . . . . . 97.75 2109 98.85 98.85 1.39e-48 . . . . 16624 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 . ALA . 16624 1 2 . MET . 16624 1 3 . ALA . 16624 1 4 . LYS . 16624 1 5 . GLY . 16624 1 6 . VAL . 16624 1 7 . GLY . 16624 1 8 . VAL . 16624 1 9 . SER . 16624 1 10 . ASN . 16624 1 11 . GLU . 16624 1 12 . LYS . 16624 1 13 . LEU . 16624 1 14 . ASP . 16624 1 15 . ALA . 16624 1 16 . VAL . 16624 1 17 . MET . 16624 1 18 . ARG . 16624 1 19 . VAL . 16624 1 20 . VAL . 16624 1 21 . SER . 16624 1 22 . GLU . 16624 1 23 . GLU . 16624 1 24 . SER . 16624 1 25 . GLY . 16624 1 26 . ILE . 16624 1 27 . ALA . 16624 1 28 . LEU . 16624 1 29 . GLU . 16624 1 30 . GLU . 16624 1 31 . LEU . 16624 1 32 . THR . 16624 1 33 . ASP . 16624 1 34 . ASP . 16624 1 35 . SER . 16624 1 36 . ASN . 16624 1 37 . PHE . 16624 1 38 . ALA . 16624 1 39 . ASP . 16624 1 40 . MET . 16624 1 41 . GLY . 16624 1 42 . ILE . 16624 1 43 . ASP . 16624 1 44 . PNS . 16624 1 45 . LEU . 16624 1 46 . SER . 16624 1 47 . SER . 16624 1 48 . MET . 16624 1 49 . VAL . 16624 1 50 . ILE . 16624 1 51 . GLY . 16624 1 52 . SER . 16624 1 53 . ARG . 16624 1 54 . PHE . 16624 1 55 . ARG . 16624 1 56 . GLU . 16624 1 57 . ASP . 16624 1 58 . LEU . 16624 1 59 . GLY . 16624 1 60 . LEU . 16624 1 61 . ASP . 16624 1 62 . LEU . 16624 1 63 . GLY . 16624 1 64 . PRO . 16624 1 65 . GLU . 16624 1 66 . PHE . 16624 1 67 . SER . 16624 1 68 . LEU . 16624 1 69 . PHE . 16624 1 70 . ILE . 16624 1 71 . ASP . 16624 1 72 . CYS . 16624 1 73 . THR . 16624 1 74 . THR . 16624 1 75 . VAL . 16624 1 76 . ARG . 16624 1 77 . ALA . 16624 1 78 . LEU . 16624 1 79 . LYS . 16624 1 80 . ASP . 16624 1 81 . PHE . 16624 1 82 . MET . 16624 1 83 . LEU . 16624 1 84 . GLY . 16624 1 85 . SER . 16624 1 86 . GLY . 16624 1 87 . ASP . 16624 1 88 . ALA . 16624 1 89 . GLY . 16624 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 . ALA 1 1 16624 1 . MET 2 2 16624 1 . ALA 3 3 16624 1 . LYS 4 4 16624 1 . GLY 5 5 16624 1 . VAL 6 6 16624 1 . GLY 7 7 16624 1 . VAL 8 8 16624 1 . SER 9 9 16624 1 . ASN 10 10 16624 1 . GLU 11 11 16624 1 . LYS 12 12 16624 1 . LEU 13 13 16624 1 . ASP 14 14 16624 1 . ALA 15 15 16624 1 . VAL 16 16 16624 1 . MET 17 17 16624 1 . ARG 18 18 16624 1 . VAL 19 19 16624 1 . VAL 20 20 16624 1 . SER 21 21 16624 1 . GLU 22 22 16624 1 . GLU 23 23 16624 1 . SER 24 24 16624 1 . GLY 25 25 16624 1 . ILE 26 26 16624 1 . ALA 27 27 16624 1 . LEU 28 28 16624 1 . GLU 29 29 16624 1 . GLU 30 30 16624 1 . LEU 31 31 16624 1 . THR 32 32 16624 1 . ASP 33 33 16624 1 . ASP 34 34 16624 1 . SER 35 35 16624 1 . ASN 36 36 16624 1 . PHE 37 37 16624 1 . ALA 38 38 16624 1 . ASP 39 39 16624 1 . MET 40 40 16624 1 . GLY 41 41 16624 1 . ILE 42 42 16624 1 . ASP 43 43 16624 1 . PNS 44 44 16624 1 . LEU 45 45 16624 1 . SER 46 46 16624 1 . SER 47 47 16624 1 . MET 48 48 16624 1 . VAL 49 49 16624 1 . ILE 50 50 16624 1 . GLY 51 51 16624 1 . SER 52 52 16624 1 . ARG 53 53 16624 1 . PHE 54 54 16624 1 . ARG 55 55 16624 1 . GLU 56 56 16624 1 . ASP 57 57 16624 1 . LEU 58 58 16624 1 . GLY 59 59 16624 1 . LEU 60 60 16624 1 . ASP 61 61 16624 1 . LEU 62 62 16624 1 . GLY 63 63 16624 1 . PRO 64 64 16624 1 . GLU 65 65 16624 1 . PHE 66 66 16624 1 . SER 67 67 16624 1 . LEU 68 68 16624 1 . PHE 69 69 16624 1 . ILE 70 70 16624 1 . ASP 71 71 16624 1 . CYS 72 72 16624 1 . THR 73 73 16624 1 . THR 74 74 16624 1 . VAL 75 75 16624 1 . ARG 76 76 16624 1 . ALA 77 77 16624 1 . LEU 78 78 16624 1 . LYS 79 79 16624 1 . ASP 80 80 16624 1 . PHE 81 81 16624 1 . MET 82 82 16624 1 . LEU 83 83 16624 1 . GLY 84 84 16624 1 . SER 85 85 16624 1 . GLY 86 86 16624 1 . ASP 87 87 16624 1 . ALA 88 88 16624 1 . GLY 89 89 16624 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 16624 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 5067 organism . 'Aspergillus parasiticus' 'Aspergillus parasiticus' . . Eukaryota Metazoa Aspergillus parasiticus . . . . . . . . . . . . . . . . . . . . . 16624 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 16624 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Aspergillus parasiticus' . . . Aspergillus parasiticus . . . . . . . . . . . . . . . . pET30b . . . . . . 16624 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PNS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PNS _Chem_comp.Entry_ID 16624 _Chem_comp.ID PNS _Chem_comp.Provenance . _Chem_comp.Name 4'-PHOSPHOPANTETHEINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code PNS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PNS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H23 N2 O7 P S' _Chem_comp.Formula_weight 358.348 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 11 15:36:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O SMILES 'OpenEye OEToolkits' 1.5.0 16624 PNS CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16624 PNS CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS SMILES_CANONICAL CACTVS 3.341 16624 PNS CC(C)(CO[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NCCS SMILES CACTVS 3.341 16624 PNS InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1 InChI InChI 1.03 16624 PNS JDMUPRLRUUMCTL-VIFPVBQESA-N InChIKey InChI 1.03 16624 PNS O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O SMILES ACDLabs 10.04 16624 PNS 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 '[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16624 PNS N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 16624 PNS 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 O23 . O23 . . O . . N 0 . . . . no no . . . . 15.870 . 21.360 . 34.987 . 3.289 -0.662 4.804 1 . 16624 PNS P24 . P24 . . P . . N 0 . . . . no no . . . . 15.798 . 22.494 . 33.901 . 2.094 0.159 4.105 2 . 16624 PNS O25 . O25 . . O . . N 0 . . . . no no . . . . 17.124 . 23.240 . 33.748 . 2.606 0.763 2.703 3 . 16624 PNS O26 . O26 . . O . . N 0 . . . . no no . . . . 15.308 . 21.923 . 32.562 . 1.669 1.264 4.993 4 . 16624 PNS O27 . O27 . . O . . N 0 . . . . no no . . . . 14.706 . 23.477 . 34.569 . 0.848 -0.826 3.840 5 . 16624 PNS C28 . C28 . . C . . N 0 . . . . no no . . . . 14.144 . 24.496 . 33.763 . -0.174 -0.042 3.222 6 . 16624 PNS C29 . C29 . . C . . N 0 . . . . no no . . . . 12.623 . 24.578 . 34.014 . -1.393 -0.924 2.942 7 . 16624 PNS C30 . C30 . . C . . N 0 . . . . no no . . . . 11.988 . 23.181 . 33.695 . -0.991 -2.068 2.009 8 . 16624 PNS C31 . C31 . . C . . N 0 . . . . no no . . . . 12.389 . 24.955 . 35.530 . -1.918 -1.500 4.258 9 . 16624 PNS C32 . C32 . . C . . R 0 . . . . no no . . . . 12.097 . 25.714 . 33.043 . -2.487 -0.085 2.280 10 . 16624 PNS O33 . O33 . . O . . N 0 . . . . no no . . . . 12.433 . 25.427 . 31.655 . -2.958 0.898 3.203 11 . 16624 PNS C34 . C34 . . C . . N 0 . . . . no no . . . . 10.554 . 25.930 . 33.179 . -1.927 0.598 1.059 12 . 16624 PNS O35 . O35 . . O . . N 0 . . . . no no . . . . 10.135 . 26.720 . 34.084 . -1.748 1.798 1.065 13 . 16624 PNS N36 . N36 . . N . . N 0 . . . . no no . . . . 9.751 . 25.247 . 32.313 . -1.624 -0.122 -0.037 14 . 16624 PNS C37 . C37 . . C . . N 0 . . . . no no . . . . 8.273 . 25.359 . 32.333 . -1.156 0.552 -1.251 15 . 16624 PNS C38 . C38 . . C . . N 0 . . . . no no . . . . 7.845 . 26.331 . 31.204 . -0.885 -0.487 -2.340 16 . 16624 PNS C39 . C39 . . C . . N 0 . . . . no no . . . . 8.164 . 27.779 . 31.584 . -0.403 0.206 -3.588 17 . 16624 PNS O40 . O40 . . O . . N 0 . . . . no no . . . . 7.379 . 28.487 . 32.525 . -0.287 1.413 -3.604 18 . 16624 PNS N41 . N41 . . N . . N 0 . . . . no no . . . . 9.212 . 28.342 . 31.002 . -0.100 -0.515 -4.686 19 . 16624 PNS C42 . C42 . . C . . N 0 . . . . no no . . . . 9.667 . 29.771 . 31.264 . 0.367 0.159 -5.899 20 . 16624 PNS C43 . C43 . . C . . N 0 . . . . no no . . . . 10.659 . 29.753 . 32.326 . 0.638 -0.880 -6.988 21 . 16624 PNS S44 . S44 . . S . . N 0 . . . . no no . . . . 11.133 . 31.424 . 32.562 . 1.218 -0.045 -8.490 22 . 16624 PNS HOP1 . HOP1 . . H . . N 0 . . . . no no . . . . 15.046 . 20.896 . 35.082 . 4.013 -0.037 4.944 23 . 16624 PNS HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 17.080 . 23.925 . 33.091 . 2.873 0.012 2.156 24 . 16624 PNS H282 . H282 . . H . . N 0 . . . . no no . . . . 14.648 . 25.478 . 33.915 . 0.200 0.367 2.284 25 . 16624 PNS H281 . H281 . . H . . N 0 . . . . no no . . . . 14.384 . 24.358 . 32.683 . -0.459 0.772 3.887 26 . 16624 PNS H303 . H303 . . H . . N 0 . . . . no no . . . . 10.889 . 23.240 . 33.876 . -0.504 -1.660 1.123 27 . 16624 PNS H302 . H302 . . H . . N 0 . . . . no no . . . . 12.232 . 22.824 . 32.667 . -0.304 -2.736 2.527 28 . 16624 PNS H301 . H301 . . H . . N 0 . . . . no no . . . . 12.470 . 22.352 . 34.263 . -1.881 -2.622 1.710 29 . 16624 PNS H313 . H313 . . H . . N 0 . . . . no no . . . . 11.290 . 25.014 . 35.711 . -2.266 -0.688 4.897 30 . 16624 PNS H312 . H312 . . H . . N 0 . . . . no no . . . . 12.902 . 24.255 . 36.230 . -2.744 -2.181 4.053 31 . 16624 PNS H311 . H311 . . H . . N 0 . . . . no no . . . . 12.923 . 25.886 . 35.827 . -1.118 -2.041 4.763 32 . 16624 PNS H32 . H32 . . H . . N 0 . . . . no no . . . . 12.610 . 26.654 . 33.349 . -3.313 -0.732 1.986 33 . 16624 PNS H33 . H33 . . H . . N 0 . . . . no no . . . . 12.117 . 26.108 . 31.072 . -2.198 1.448 3.437 34 . 16624 PNS H36 . H36 . . H . . N 0 . . . . no no . . . . 10.254 . 24.654 . 31.652 . -1.716 -1.087 -0.024 35 . 16624 PNS H372 . H372 . . H . . N 0 . . . . no no . . . . 7.766 . 24.368 . 32.262 . -1.918 1.250 -1.596 36 . 16624 PNS H371 . H371 . . H . . N 0 . . . . no no . . . . 7.878 . 25.659 . 33.331 . -0.237 1.096 -1.032 37 . 16624 PNS H382 . H382 . . H . . N 0 . . . . no no . . . . 8.299 . 26.051 . 30.224 . -0.122 -1.185 -1.994 38 . 16624 PNS H381 . H381 . . H . . N 0 . . . . no no . . . . 6.770 . 26.202 . 30.933 . -1.803 -1.032 -2.559 39 . 16624 PNS H41 . H41 . . H . . N 0 . . . . no no . . . . 9.661 . 27.686 . 30.362 . -0.193 -1.480 -4.672 40 . 16624 PNS H422 . H422 . . H . . N 0 . . . . no no . . . . 10.036 . 30.277 . 30.342 . -0.395 0.857 -6.244 41 . 16624 PNS H421 . H421 . . H . . N 0 . . . . no no . . . . 8.816 . 30.456 . 31.485 . 1.286 0.704 -5.680 42 . 16624 PNS H431 . H431 . . H . . N 0 . . . . no no . . . . 10.306 . 29.252 . 33.258 . 1.401 -1.578 -6.643 43 . 16624 PNS H432 . H432 . . H . . N 0 . . . . no no . . . . 11.516 . 29.069 . 32.124 . -0.280 -1.425 -7.207 44 . 16624 PNS H44 . H44 . . H . . N 0 . . . . no no . . . . 11.781 . 31.412 . 33.256 . 1.392 -1.108 -9.296 45 . 16624 PNS 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 O23 P24 no N 1 . 16624 PNS 2 . SING O23 HOP1 no N 2 . 16624 PNS 3 . SING P24 O25 no N 3 . 16624 PNS 4 . DOUB P24 O26 no N 4 . 16624 PNS 5 . SING P24 O27 no N 5 . 16624 PNS 6 . SING O25 HOP2 no N 6 . 16624 PNS 7 . SING O27 C28 no N 7 . 16624 PNS 8 . SING C28 C29 no N 8 . 16624 PNS 9 . SING C28 H282 no N 9 . 16624 PNS 10 . SING C28 H281 no N 10 . 16624 PNS 11 . SING C29 C30 no N 11 . 16624 PNS 12 . SING C29 C31 no N 12 . 16624 PNS 13 . SING C29 C32 no N 13 . 16624 PNS 14 . SING C30 H303 no N 14 . 16624 PNS 15 . SING C30 H302 no N 15 . 16624 PNS 16 . SING C30 H301 no N 16 . 16624 PNS 17 . SING C31 H313 no N 17 . 16624 PNS 18 . SING C31 H312 no N 18 . 16624 PNS 19 . SING C31 H311 no N 19 . 16624 PNS 20 . SING C32 O33 no N 20 . 16624 PNS 21 . SING C32 C34 no N 21 . 16624 PNS 22 . SING C32 H32 no N 22 . 16624 PNS 23 . SING O33 H33 no N 23 . 16624 PNS 24 . DOUB C34 O35 no N 24 . 16624 PNS 25 . SING C34 N36 no N 25 . 16624 PNS 26 . SING N36 C37 no N 26 . 16624 PNS 27 . SING N36 H36 no N 27 . 16624 PNS 28 . SING C37 C38 no N 28 . 16624 PNS 29 . SING C37 H372 no N 29 . 16624 PNS 30 . SING C37 H371 no N 30 . 16624 PNS 31 . SING C38 C39 no N 31 . 16624 PNS 32 . SING C38 H382 no N 32 . 16624 PNS 33 . SING C38 H381 no N 33 . 16624 PNS 34 . DOUB C39 O40 no N 34 . 16624 PNS 35 . SING C39 N41 no N 35 . 16624 PNS 36 . SING N41 C42 no N 36 . 16624 PNS 37 . SING N41 H41 no N 37 . 16624 PNS 38 . SING C42 C43 no N 38 . 16624 PNS 39 . SING C42 H422 no N 39 . 16624 PNS 40 . SING C42 H421 no N 40 . 16624 PNS 41 . SING C43 S44 no N 41 . 16624 PNS 42 . SING C43 H431 no N 42 . 16624 PNS 43 . SING C43 H432 no N 43 . 16624 PNS 44 . SING S44 H44 no N 44 . 16624 PNS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16624 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 ACP '[U-95% 13C; U-95% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16624 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16624 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16624 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16624 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 . pH 16624 1 pressure 1 . atm 16624 1 temperature 298 . K 16624 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 16624 _Software.ID 1 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 16624 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16624 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 16624 _Software.ID 2 _Software.Name ANALYSIS _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 16624 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16624 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16624 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16624 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16624 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16624 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16624 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 16624 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 16624 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16624 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16624 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 16624 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 16624 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 16624 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16624 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 16624 1 2 '3D HNCA' . . . 16624 1 3 '3D HN(CO)CA' . . . 16624 1 4 '3D HNCACB' . . . 16624 1 5 '3D CBCA(CO)NH' . . . 16624 1 6 '3D HNCO' . . . 16624 1 7 '3D C(CO)NH' . . . 16624 1 8 '3D H(CCO)NH' . . . 16624 1 9 '3D HCCH-TOCSY' . . . 16624 1 10 '3D 1H-15N NOESY' . . . 16624 1 11 '3D 1H-13C NOESY' . . . 16624 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.053 . . . . . . . 1 A HA . 16624 1 2 . 1 1 1 1 ALA HB1 H 1 1.501 . . . . . . . 1 A HB1 . 16624 1 3 . 1 1 1 1 ALA HB2 H 1 1.501 . . . . . . . 1 A HB2 . 16624 1 4 . 1 1 1 1 ALA HB3 H 1 1.501 . . . . . . . 1 A HB3 . 16624 1 5 . 1 1 1 1 ALA C C 13 173.642 . . . . . . . 1 A C . 16624 1 6 . 1 1 1 1 ALA CA C 13 51.743 . . . . . . . 1 A CA . 16624 1 7 . 1 1 1 1 ALA CB C 13 19.516 . . . . . . . 1 A CB . 16624 1 8 . 1 1 2 2 MET H H 1 8.635 . . . . . . . 2 M HN . 16624 1 9 . 1 1 2 2 MET HA H 1 4.449 . . . . . . . 2 M HA . 16624 1 10 . 1 1 2 2 MET HB2 H 1 2.034 . . . . . . . 2 M HB1 . 16624 1 11 . 1 1 2 2 MET HB3 H 1 1.976 . . . . . . . 2 M HB2 . 16624 1 12 . 1 1 2 2 MET HG2 H 1 2.557 . . . . . . . 2 M HG1 . 16624 1 13 . 1 1 2 2 MET HG3 H 1 2.522 . . . . . . . 2 M HG2 . 16624 1 14 . 1 1 2 2 MET C C 13 175.608 . . . . . . . 2 M C . 16624 1 15 . 1 1 2 2 MET CA C 13 55.579 . . . . . . . 2 M CA . 16624 1 16 . 1 1 2 2 MET CB C 13 33.277 . . . . . . . 2 M CB . 16624 1 17 . 1 1 2 2 MET CG C 13 31.997 . . . . . . . 2 M CG . 16624 1 18 . 1 1 2 2 MET N N 15 119.960 . . . . . . . 2 M N . 16624 1 19 . 1 1 3 3 ALA H H 1 8.462 . . . . . . . 3 A HN . 16624 1 20 . 1 1 3 3 ALA HA H 1 4.310 . . . . . . . 3 A HA . 16624 1 21 . 1 1 3 3 ALA HB1 H 1 1.372 . . . . . . . 3 A HB1 . 16624 1 22 . 1 1 3 3 ALA HB2 H 1 1.372 . . . . . . . 3 A HB2 . 16624 1 23 . 1 1 3 3 ALA HB3 H 1 1.372 . . . . . . . 3 A HB3 . 16624 1 24 . 1 1 3 3 ALA C C 13 174.448 . . . . . . . 3 A C . 16624 1 25 . 1 1 3 3 ALA CA C 13 52.495 . . . . . . . 3 A CA . 16624 1 26 . 1 1 3 3 ALA CB C 13 19.475 . . . . . . . 3 A CB . 16624 1 27 . 1 1 3 3 ALA N N 15 126.146 . . . . . . . 3 A N . 16624 1 28 . 1 1 4 4 LYS H H 1 8.287 . . . . . . . 4 K HN . 16624 1 29 . 1 1 4 4 LYS HA H 1 4.275 . . . . . . . 4 K HA . 16624 1 30 . 1 1 4 4 LYS HB2 H 1 1.812 . . . . . . . 4 K HB1 . 16624 1 31 . 1 1 4 4 LYS HB3 H 1 1.743 . . . . . . . 4 K HB2 . 16624 1 32 . 1 1 4 4 LYS HD2 H 1 1.663 . . . . . . . 4 K HD# . 16624 1 33 . 1 1 4 4 LYS HD3 H 1 1.663 . . . . . . . 4 K HD# . 16624 1 34 . 1 1 4 4 LYS HE2 H 1 2.978 . . . . . . . 4 K HE# . 16624 1 35 . 1 1 4 4 LYS HE3 H 1 2.978 . . . . . . . 4 K HE# . 16624 1 36 . 1 1 4 4 LYS HG2 H 1 1.438 . . . . . . . 4 K HG1 . 16624 1 37 . 1 1 4 4 LYS HG3 H 1 1.424 . . . . . . . 4 K HG2 . 16624 1 38 . 1 1 4 4 LYS C C 13 176.720 . . . . . . . 4 K C . 16624 1 39 . 1 1 4 4 LYS CA C 13 56.410 . . . . . . . 4 K CA . 16624 1 40 . 1 1 4 4 LYS CB C 13 33.234 . . . . . . . 4 K CB . 16624 1 41 . 1 1 4 4 LYS CD C 13 29.139 . . . . . . . 4 K CD . 16624 1 42 . 1 1 4 4 LYS CE C 13 42.212 . . . . . . . 4 K CE . 16624 1 43 . 1 1 4 4 LYS CG C 13 24.607 . . . . . . . 4 K CG . 16624 1 44 . 1 1 4 4 LYS N N 15 120.194 . . . . . . . 4 K N . 16624 1 45 . 1 1 5 5 GLY H H 1 8.242 . . . . . . . 5 G HN . 16624 1 46 . 1 1 5 5 GLY HA2 H 1 3.862 . . . . . . . 5 G HA# . 16624 1 47 . 1 1 5 5 GLY HA3 H 1 3.862 . . . . . . . 5 G HA# . 16624 1 48 . 1 1 5 5 GLY C C 13 173.917 . . . . . . . 5 G C . 16624 1 49 . 1 1 5 5 GLY CA C 13 45.164 . . . . . . . 5 G CA . 16624 1 50 . 1 1 5 5 GLY N N 15 109.608 . . . . . . . 5 G N . 16624 1 51 . 1 1 6 6 VAL H H 1 7.767 . . . . . . . 6 V HN . 16624 1 52 . 1 1 6 6 VAL HA H 1 3.997 . . . . . . . 6 V HA . 16624 1 53 . 1 1 6 6 VAL HB H 1 2.093 . . . . . . . 6 V HB . 16624 1 54 . 1 1 6 6 VAL HG11 H 1 0.709 . . . . . . . 6 V HG11 . 16624 1 55 . 1 1 6 6 VAL HG12 H 1 0.709 . . . . . . . 6 V HG12 . 16624 1 56 . 1 1 6 6 VAL HG13 H 1 0.709 . . . . . . . 6 V HG13 . 16624 1 57 . 1 1 6 6 VAL HG21 H 1 0.848 . . . . . . . 6 V HG21 . 16624 1 58 . 1 1 6 6 VAL HG22 H 1 0.848 . . . . . . . 6 V HG22 . 16624 1 59 . 1 1 6 6 VAL HG23 H 1 0.848 . . . . . . . 6 V HG23 . 16624 1 60 . 1 1 6 6 VAL C C 13 176.626 . . . . . . . 6 V C . 16624 1 61 . 1 1 6 6 VAL CA C 13 62.811 . . . . . . . 6 V CA . 16624 1 62 . 1 1 6 6 VAL CB C 13 32.509 . . . . . . . 6 V CB . 16624 1 63 . 1 1 6 6 VAL CG1 C 13 21.217 . . . . . . . 6 V CG1 . 16624 1 64 . 1 1 6 6 VAL CG2 C 13 21.861 . . . . . . . 6 V CG2 . 16624 1 65 . 1 1 6 6 VAL N N 15 118.401 . . . . . . . 6 V N . 16624 1 66 . 1 1 7 7 GLY H H 1 8.109 . . . . . . . 7 G HN . 16624 1 67 . 1 1 7 7 GLY HA2 H 1 3.864 . . . . . . . 7 G HA# . 16624 1 68 . 1 1 7 7 GLY HA3 H 1 3.864 . . . . . . . 7 G HA# . 16624 1 69 . 1 1 7 7 GLY C C 13 174.694 . . . . . . . 7 G C . 16624 1 70 . 1 1 7 7 GLY CA C 13 45.944 . . . . . . . 7 G CA . 16624 1 71 . 1 1 7 7 GLY N N 15 110.993 . . . . . . . 7 G N . 16624 1 72 . 1 1 8 8 VAL H H 1 7.957 . . . . . . . 8 V HN . 16624 1 73 . 1 1 8 8 VAL HA H 1 4.239 . . . . . . . 8 V HA . 16624 1 74 . 1 1 8 8 VAL HB H 1 2.125 . . . . . . . 8 V HB . 16624 1 75 . 1 1 8 8 VAL HG11 H 1 0.734 . . . . . . . 8 V HG11 . 16624 1 76 . 1 1 8 8 VAL HG12 H 1 0.734 . . . . . . . 8 V HG12 . 16624 1 77 . 1 1 8 8 VAL HG13 H 1 0.734 . . . . . . . 8 V HG13 . 16624 1 78 . 1 1 8 8 VAL HG21 H 1 0.869 . . . . . . . 8 V HG21 . 16624 1 79 . 1 1 8 8 VAL HG22 H 1 0.869 . . . . . . . 8 V HG22 . 16624 1 80 . 1 1 8 8 VAL HG23 H 1 0.869 . . . . . . . 8 V HG23 . 16624 1 81 . 1 1 8 8 VAL C C 13 175.093 . . . . . . . 8 V C . 16624 1 82 . 1 1 8 8 VAL CA C 13 61.013 . . . . . . . 8 V CA . 16624 1 83 . 1 1 8 8 VAL CB C 13 33.164 . . . . . . . 8 V CB . 16624 1 84 . 1 1 8 8 VAL CG1 C 13 19.927 . . . . . . . 8 V CG1 . 16624 1 85 . 1 1 8 8 VAL CG2 C 13 21.834 . . . . . . . 8 V CG2 . 16624 1 86 . 1 1 8 8 VAL N N 15 116.401 . . . . . . . 8 V N . 16624 1 87 . 1 1 9 9 SER H H 1 8.044 . . . . . . . 9 S HN . 16624 1 88 . 1 1 9 9 SER HA H 1 4.472 . . . . . . . 9 S HA . 16624 1 89 . 1 1 9 9 SER HB2 H 1 4.252 . . . . . . . 9 S HB1 . 16624 1 90 . 1 1 9 9 SER HB3 H 1 3.968 . . . . . . . 9 S HB2 . 16624 1 91 . 1 1 9 9 SER C C 13 174.969 . . . . . . . 9 S C . 16624 1 92 . 1 1 9 9 SER CA C 13 57.123 . . . . . . . 9 S CA . 16624 1 93 . 1 1 9 9 SER CB C 13 65.081 . . . . . . . 9 S CB . 16624 1 94 . 1 1 9 9 SER N N 15 116.747 . . . . . . . 9 S N . 16624 1 95 . 1 1 10 10 ASN H H 1 8.855 . . . . . . . 10 N HN . 16624 1 96 . 1 1 10 10 ASN HA H 1 4.355 . . . . . . . 10 N HA . 16624 1 97 . 1 1 10 10 ASN HB2 H 1 2.817 . . . . . . . 10 N HB1 . 16624 1 98 . 1 1 10 10 ASN HB3 H 1 2.738 . . . . . . . 10 N HB2 . 16624 1 99 . 1 1 10 10 ASN HD21 H 1 6.894 . . . . . . . 10 N HD21 . 16624 1 100 . 1 1 10 10 ASN HD22 H 1 7.692 . . . . . . . 10 N HD22 . 16624 1 101 . 1 1 10 10 ASN C C 13 177.161 . . . . . . . 10 N C . 16624 1 102 . 1 1 10 10 ASN CA C 13 56.376 . . . . . . . 10 N CA . 16624 1 103 . 1 1 10 10 ASN CB C 13 38.212 . . . . . . . 10 N CB . 16624 1 104 . 1 1 10 10 ASN N N 15 119.861 . . . . . . . 10 N N . 16624 1 105 . 1 1 10 10 ASN ND2 N 15 112.782 . . . . . . . 10 N ND2 . 16624 1 106 . 1 1 11 11 GLU H H 1 8.632 . . . . . . . 11 E HN . 16624 1 107 . 1 1 11 11 GLU HA H 1 4.135 . . . . . . . 11 E HA . 16624 1 108 . 1 1 11 11 GLU HB2 H 1 2.070 . . . . . . . 11 E HB1 . 16624 1 109 . 1 1 11 11 GLU HB3 H 1 1.990 . . . . . . . 11 E HB2 . 16624 1 110 . 1 1 11 11 GLU HG2 H 1 2.330 . . . . . . . 11 E HG# . 16624 1 111 . 1 1 11 11 GLU HG3 H 1 2.330 . . . . . . . 11 E HG# . 16624 1 112 . 1 1 11 11 GLU C C 13 179.135 . . . . . . . 11 E C . 16624 1 113 . 1 1 11 11 GLU CA C 13 59.651 . . . . . . . 11 E CA . 16624 1 114 . 1 1 11 11 GLU CB C 13 29.035 . . . . . . . 11 E CB . 16624 1 115 . 1 1 11 11 GLU CG C 13 36.559 . . . . . . . 11 E CG . 16624 1 116 . 1 1 11 11 GLU N N 15 119.684 . . . . . . . 11 E N . 16624 1 117 . 1 1 12 12 LYS H H 1 7.891 . . . . . . . 12 K HN . 16624 1 118 . 1 1 12 12 LYS HA H 1 4.190 . . . . . . . 12 K HA . 16624 1 119 . 1 1 12 12 LYS HB2 H 1 1.900 . . . . . . . 12 K HB1 . 16624 1 120 . 1 1 12 12 LYS HB3 H 1 1.865 . . . . . . . 12 K HB2 . 16624 1 121 . 1 1 12 12 LYS HD2 H 1 1.779 . . . . . . . 12 K HD1 . 16624 1 122 . 1 1 12 12 LYS HD3 H 1 1.646 . . . . . . . 12 K HD2 . 16624 1 123 . 1 1 12 12 LYS HE2 H 1 2.971 . . . . . . . 12 K HE# . 16624 1 124 . 1 1 12 12 LYS HE3 H 1 2.971 . . . . . . . 12 K HE# . 16624 1 125 . 1 1 12 12 LYS HG2 H 1 1.475 . . . . . . . 12 K HG# . 16624 1 126 . 1 1 12 12 LYS HG3 H 1 1.475 . . . . . . . 12 K HG# . 16624 1 127 . 1 1 12 12 LYS C C 13 178.088 . . . . . . . 12 K C . 16624 1 128 . 1 1 12 12 LYS CA C 13 57.738 . . . . . . . 12 K CA . 16624 1 129 . 1 1 12 12 LYS CB C 13 31.155 . . . . . . . 12 K CB . 16624 1 130 . 1 1 12 12 LYS CD C 13 28.178 . . . . . . . 12 K CD . 16624 1 131 . 1 1 12 12 LYS CE C 13 42.006 . . . . . . . 12 K CE . 16624 1 132 . 1 1 12 12 LYS CG C 13 24.594 . . . . . . . 12 K CG . 16624 1 133 . 1 1 12 12 LYS N N 15 122.063 . . . . . . . 12 K N . 16624 1 134 . 1 1 13 13 LEU H H 1 8.175 . . . . . . . 13 L HN . 16624 1 135 . 1 1 13 13 LEU HA H 1 3.871 . . . . . . . 13 L HA . 16624 1 136 . 1 1 13 13 LEU HB2 H 1 1.949 . . . . . . . 13 L HB1 . 16624 1 137 . 1 1 13 13 LEU HB3 H 1 1.443 . . . . . . . 13 L HB2 . 16624 1 138 . 1 1 13 13 LEU HD11 H 1 0.849 . . . . . . . 13 L HD11 . 16624 1 139 . 1 1 13 13 LEU HD12 H 1 0.849 . . . . . . . 13 L HD12 . 16624 1 140 . 1 1 13 13 LEU HD13 H 1 0.849 . . . . . . . 13 L HD13 . 16624 1 141 . 1 1 13 13 LEU HD21 H 1 0.905 . . . . . . . 13 L HD21 . 16624 1 142 . 1 1 13 13 LEU HD22 H 1 0.905 . . . . . . . 13 L HD22 . 16624 1 143 . 1 1 13 13 LEU HD23 H 1 0.905 . . . . . . . 13 L HD23 . 16624 1 144 . 1 1 13 13 LEU HG H 1 1.726 . . . . . . . 13 L HG . 16624 1 145 . 1 1 13 13 LEU C C 13 178.443 . . . . . . . 13 L C . 16624 1 146 . 1 1 13 13 LEU CA C 13 57.673 . . . . . . . 13 L CA . 16624 1 147 . 1 1 13 13 LEU CB C 13 40.999 . . . . . . . 13 L CB . 16624 1 148 . 1 1 13 13 LEU CD1 C 13 23.627 . . . . . . . 13 L CD1 . 16624 1 149 . 1 1 13 13 LEU CD2 C 13 25.127 . . . . . . . 13 L CD2 . 16624 1 150 . 1 1 13 13 LEU CG C 13 26.830 . . . . . . . 13 L CG . 16624 1 151 . 1 1 13 13 LEU N N 15 120.713 . . . . . . . 13 L N . 16624 1 152 . 1 1 14 14 ASP H H 1 8.023 . . . . . . . 14 D HN . 16624 1 153 . 1 1 14 14 ASP HA H 1 4.344 . . . . . . . 14 D HA . 16624 1 154 . 1 1 14 14 ASP HB2 H 1 2.775 . . . . . . . 14 D HB1 . 16624 1 155 . 1 1 14 14 ASP HB3 H 1 2.671 . . . . . . . 14 D HB2 . 16624 1 156 . 1 1 14 14 ASP C C 13 178.650 . . . . . . . 14 D C . 16624 1 157 . 1 1 14 14 ASP CA C 13 57.634 . . . . . . . 14 D CA . 16624 1 158 . 1 1 14 14 ASP CB C 13 40.167 . . . . . . . 14 D CB . 16624 1 159 . 1 1 14 14 ASP N N 15 119.180 . . . . . . . 14 D N . 16624 1 160 . 1 1 15 15 ALA H H 1 7.503 . . . . . . . 15 A HN . 16624 1 161 . 1 1 15 15 ALA HA H 1 4.134 . . . . . . . 15 A HA . 16624 1 162 . 1 1 15 15 ALA HB1 H 1 1.614 . . . . . . . 15 A HB1 . 16624 1 163 . 1 1 15 15 ALA HB2 H 1 1.614 . . . . . . . 15 A HB2 . 16624 1 164 . 1 1 15 15 ALA HB3 H 1 1.614 . . . . . . . 15 A HB3 . 16624 1 165 . 1 1 15 15 ALA C C 13 180.094 . . . . . . . 15 A C . 16624 1 166 . 1 1 15 15 ALA CA C 13 55.224 . . . . . . . 15 A CA . 16624 1 167 . 1 1 15 15 ALA CB C 13 18.589 . . . . . . . 15 A CB . 16624 1 168 . 1 1 15 15 ALA N N 15 122.760 . . . . . . . 15 A N . 16624 1 169 . 1 1 16 16 VAL H H 1 8.181 . . . . . . . 16 V HN . 16624 1 170 . 1 1 16 16 VAL HA H 1 3.445 . . . . . . . 16 V HA . 16624 1 171 . 1 1 16 16 VAL HB H 1 2.503 . . . . . . . 16 V HB . 16624 1 172 . 1 1 16 16 VAL HG11 H 1 0.641 . . . . . . . 16 V HG11 . 16624 1 173 . 1 1 16 16 VAL HG12 H 1 0.641 . . . . . . . 16 V HG12 . 16624 1 174 . 1 1 16 16 VAL HG13 H 1 0.641 . . . . . . . 16 V HG13 . 16624 1 175 . 1 1 16 16 VAL HG21 H 1 0.733 . . . . . . . 16 V HG21 . 16624 1 176 . 1 1 16 16 VAL HG22 H 1 0.733 . . . . . . . 16 V HG22 . 16624 1 177 . 1 1 16 16 VAL HG23 H 1 0.733 . . . . . . . 16 V HG23 . 16624 1 178 . 1 1 16 16 VAL C C 13 177.829 . . . . . . . 16 V C . 16624 1 179 . 1 1 16 16 VAL CA C 13 66.588 . . . . . . . 16 V CA . 16624 1 180 . 1 1 16 16 VAL CB C 13 31.534 . . . . . . . 16 V CB . 16624 1 181 . 1 1 16 16 VAL CG1 C 13 23.135 . . . . . . . 16 V CG1 . 16624 1 182 . 1 1 16 16 VAL CG2 C 13 21.148 . . . . . . . 16 V CG2 . 16624 1 183 . 1 1 16 16 VAL N N 15 120.880 . . . . . . . 16 V N . 16624 1 184 . 1 1 17 17 MET H H 1 8.207 . . . . . . . 17 M HN . 16624 1 185 . 1 1 17 17 MET HA H 1 4.410 . . . . . . . 17 M HA . 16624 1 186 . 1 1 17 17 MET HB2 H 1 2.260 . . . . . . . 17 M HB1 . 16624 1 187 . 1 1 17 17 MET HB3 H 1 1.972 . . . . . . . 17 M HB2 . 16624 1 188 . 1 1 17 17 MET HG2 H 1 2.905 . . . . . . . 17 M HG1 . 16624 1 189 . 1 1 17 17 MET HG3 H 1 2.648 . . . . . . . 17 M HG2 . 16624 1 190 . 1 1 17 17 MET C C 13 178.947 . . . . . . . 17 M C . 16624 1 191 . 1 1 17 17 MET CA C 13 56.207 . . . . . . . 17 M CA . 16624 1 192 . 1 1 17 17 MET CB C 13 29.224 . . . . . . . 17 M CB . 16624 1 193 . 1 1 17 17 MET CG C 13 31.445 . . . . . . . 17 M CG . 16624 1 194 . 1 1 17 17 MET N N 15 116.928 . . . . . . . 17 M N . 16624 1 195 . 1 1 18 18 ARG H H 1 8.173 . . . . . . . 18 R HN . 16624 1 196 . 1 1 18 18 ARG HA H 1 4.023 . . . . . . . 18 R HA . 16624 1 197 . 1 1 18 18 ARG HB2 H 1 2.030 . . . . . . . 18 R HB# . 16624 1 198 . 1 1 18 18 ARG HB3 H 1 2.030 . . . . . . . 18 R HB# . 16624 1 199 . 1 1 18 18 ARG HD2 H 1 3.264 . . . . . . . 18 R HD1 . 16624 1 200 . 1 1 18 18 ARG HD3 H 1 3.187 . . . . . . . 18 R HD2 . 16624 1 201 . 1 1 18 18 ARG HE H 1 7.445 . . . . . . . 18 R HE . 16624 1 202 . 1 1 18 18 ARG HG2 H 1 1.871 . . . . . . . 18 R HG1 . 16624 1 203 . 1 1 18 18 ARG HG3 H 1 1.624 . . . . . . . 18 R HG2 . 16624 1 204 . 1 1 18 18 ARG C C 13 178.614 . . . . . . . 18 R C . 16624 1 205 . 1 1 18 18 ARG CA C 13 60.484 . . . . . . . 18 R CA . 16624 1 206 . 1 1 18 18 ARG CB C 13 29.615 . . . . . . . 18 R CB . 16624 1 207 . 1 1 18 18 ARG CD C 13 43.463 . . . . . . . 18 R CD . 16624 1 208 . 1 1 18 18 ARG CG C 13 28.498 . . . . . . . 18 R CG . 16624 1 209 . 1 1 18 18 ARG N N 15 120.382 . . . . . . . 18 R N . 16624 1 210 . 1 1 18 18 ARG NE N 15 120.695 . . . . . . . 18 R NE . 16624 1 211 . 1 1 19 19 VAL H H 1 7.943 . . . . . . . 19 V HN . 16624 1 212 . 1 1 19 19 VAL HA H 1 3.640 . . . . . . . 19 V HA . 16624 1 213 . 1 1 19 19 VAL HB H 1 2.645 . . . . . . . 19 V HB . 16624 1 214 . 1 1 19 19 VAL HG11 H 1 0.920 . . . . . . . 19 V HG11 . 16624 1 215 . 1 1 19 19 VAL HG12 H 1 0.920 . . . . . . . 19 V HG12 . 16624 1 216 . 1 1 19 19 VAL HG13 H 1 0.920 . . . . . . . 19 V HG13 . 16624 1 217 . 1 1 19 19 VAL HG21 H 1 1.189 . . . . . . . 19 V HG21 . 16624 1 218 . 1 1 19 19 VAL HG22 H 1 1.189 . . . . . . . 19 V HG22 . 16624 1 219 . 1 1 19 19 VAL HG23 H 1 1.189 . . . . . . . 19 V HG23 . 16624 1 220 . 1 1 19 19 VAL C C 13 177.813 . . . . . . . 19 V C . 16624 1 221 . 1 1 19 19 VAL CA C 13 67.339 . . . . . . . 19 V CA . 16624 1 222 . 1 1 19 19 VAL CB C 13 31.493 . . . . . . . 19 V CB . 16624 1 223 . 1 1 19 19 VAL CG1 C 13 23.214 . . . . . . . 19 V CG1 . 16624 1 224 . 1 1 19 19 VAL CG2 C 13 23.365 . . . . . . . 19 V CG2 . 16624 1 225 . 1 1 19 19 VAL N N 15 119.857 . . . . . . . 19 V N . 16624 1 226 . 1 1 20 20 VAL H H 1 7.993 . . . . . . . 20 V HN . 16624 1 227 . 1 1 20 20 VAL HA H 1 3.353 . . . . . . . 20 V HA . 16624 1 228 . 1 1 20 20 VAL HB H 1 2.402 . . . . . . . 20 V HB . 16624 1 229 . 1 1 20 20 VAL HG11 H 1 0.917 . . . . . . . 20 V HG11 . 16624 1 230 . 1 1 20 20 VAL HG12 H 1 0.917 . . . . . . . 20 V HG12 . 16624 1 231 . 1 1 20 20 VAL HG13 H 1 0.917 . . . . . . . 20 V HG13 . 16624 1 232 . 1 1 20 20 VAL HG21 H 1 1.180 . . . . . . . 20 V HG21 . 16624 1 233 . 1 1 20 20 VAL HG22 H 1 1.180 . . . . . . . 20 V HG22 . 16624 1 234 . 1 1 20 20 VAL HG23 H 1 1.180 . . . . . . . 20 V HG23 . 16624 1 235 . 1 1 20 20 VAL C C 13 179.450 . . . . . . . 20 V C . 16624 1 236 . 1 1 20 20 VAL CA C 13 67.263 . . . . . . . 20 V CA . 16624 1 237 . 1 1 20 20 VAL CB C 13 31.320 . . . . . . . 20 V CB . 16624 1 238 . 1 1 20 20 VAL CG1 C 13 21.769 . . . . . . . 20 V CG1 . 16624 1 239 . 1 1 20 20 VAL CG2 C 13 22.925 . . . . . . . 20 V CG2 . 16624 1 240 . 1 1 20 20 VAL N N 15 117.777 . . . . . . . 20 V N . 16624 1 241 . 1 1 21 21 SER H H 1 8.635 . . . . . . . 21 S HN . 16624 1 242 . 1 1 21 21 SER HA H 1 4.320 . . . . . . . 21 S HA . 16624 1 243 . 1 1 21 21 SER HB2 H 1 4.065 . . . . . . . 21 S HB1 . 16624 1 244 . 1 1 21 21 SER HB3 H 1 3.963 . . . . . . . 21 S HB2 . 16624 1 245 . 1 1 21 21 SER C C 13 177.266 . . . . . . . 21 S C . 16624 1 246 . 1 1 21 21 SER CA C 13 60.915 . . . . . . . 21 S CA . 16624 1 247 . 1 1 21 21 SER CB C 13 64.055 . . . . . . . 21 S CB . 16624 1 248 . 1 1 21 21 SER N N 15 116.396 . . . . . . . 21 S N . 16624 1 249 . 1 1 22 22 GLU H H 1 8.923 . . . . . . . 22 E HN . 16624 1 250 . 1 1 22 22 GLU HA H 1 3.928 . . . . . . . 22 E HA . 16624 1 251 . 1 1 22 22 GLU HB2 H 1 2.193 . . . . . . . 22 E HB1 . 16624 1 252 . 1 1 22 22 GLU HB3 H 1 2.028 . . . . . . . 22 E HB2 . 16624 1 253 . 1 1 22 22 GLU HG2 H 1 2.642 . . . . . . . 22 E HG1 . 16624 1 254 . 1 1 22 22 GLU HG3 H 1 2.317 . . . . . . . 22 E HG2 . 16624 1 255 . 1 1 22 22 GLU C C 13 179.828 . . . . . . . 22 E C . 16624 1 256 . 1 1 22 22 GLU CA C 13 59.468 . . . . . . . 22 E CA . 16624 1 257 . 1 1 22 22 GLU CB C 13 30.007 . . . . . . . 22 E CB . 16624 1 258 . 1 1 22 22 GLU CG C 13 36.496 . . . . . . . 22 E CG . 16624 1 259 . 1 1 22 22 GLU N N 15 119.959 . . . . . . . 22 E N . 16624 1 260 . 1 1 23 23 GLU H H 1 8.178 . . . . . . . 23 E HN . 16624 1 261 . 1 1 23 23 GLU HA H 1 4.369 . . . . . . . 23 E HA . 16624 1 262 . 1 1 23 23 GLU HB2 H 1 2.034 . . . . . . . 23 E HB1 . 16624 1 263 . 1 1 23 23 GLU HB3 H 1 1.631 . . . . . . . 23 E HB2 . 16624 1 264 . 1 1 23 23 GLU HG2 H 1 2.540 . . . . . . . 23 E HG1 . 16624 1 265 . 1 1 23 23 GLU HG3 H 1 1.972 . . . . . . . 23 E HG2 . 16624 1 266 . 1 1 23 23 GLU C C 13 177.824 . . . . . . . 23 E C . 16624 1 267 . 1 1 23 23 GLU CA C 13 56.903 . . . . . . . 23 E CA . 16624 1 268 . 1 1 23 23 GLU CB C 13 29.521 . . . . . . . 23 E CB . 16624 1 269 . 1 1 23 23 GLU CG C 13 35.264 . . . . . . . 23 E CG . 16624 1 270 . 1 1 23 23 GLU N N 15 113.575 . . . . . . . 23 E N . 16624 1 271 . 1 1 24 24 SER H H 1 8.052 . . . . . . . 24 S HN . 16624 1 272 . 1 1 24 24 SER HA H 1 4.398 . . . . . . . 24 S HA . 16624 1 273 . 1 1 24 24 SER HB2 H 1 3.972 . . . . . . . 24 S HB1 . 16624 1 274 . 1 1 24 24 SER HB3 H 1 3.762 . . . . . . . 24 S HB2 . 16624 1 275 . 1 1 24 24 SER C C 13 175.801 . . . . . . . 24 S C . 16624 1 276 . 1 1 24 24 SER CA C 13 59.678 . . . . . . . 24 S CA . 16624 1 277 . 1 1 24 24 SER CB C 13 65.759 . . . . . . . 24 S CB . 16624 1 278 . 1 1 24 24 SER N N 15 111.200 . . . . . . . 24 S N . 16624 1 279 . 1 1 25 25 GLY H H 1 7.898 . . . . . . . 25 G HN . 16624 1 280 . 1 1 25 25 GLY HA2 H 1 4.154 . . . . . . . 25 G HA1 . 16624 1 281 . 1 1 25 25 GLY HA3 H 1 3.828 . . . . . . . 25 G HA2 . 16624 1 282 . 1 1 25 25 GLY C C 13 173.482 . . . . . . . 25 G C . 16624 1 283 . 1 1 25 25 GLY CA C 13 46.082 . . . . . . . 25 G CA . 16624 1 284 . 1 1 25 25 GLY N N 15 111.579 . . . . . . . 25 G N . 16624 1 285 . 1 1 26 26 ILE H H 1 7.863 . . . . . . . 26 I HN . 16624 1 286 . 1 1 26 26 ILE HA H 1 4.087 . . . . . . . 26 I HA . 16624 1 287 . 1 1 26 26 ILE HB H 1 1.745 . . . . . . . 26 I HB . 16624 1 288 . 1 1 26 26 ILE HD11 H 1 0.896 . . . . . . . 26 I HD11 . 16624 1 289 . 1 1 26 26 ILE HD12 H 1 0.896 . . . . . . . 26 I HD12 . 16624 1 290 . 1 1 26 26 ILE HD13 H 1 0.896 . . . . . . . 26 I HD13 . 16624 1 291 . 1 1 26 26 ILE HG12 H 1 1.433 . . . . . . . 26 I HG11 . 16624 1 292 . 1 1 26 26 ILE HG13 H 1 1.120 . . . . . . . 26 I HG12 . 16624 1 293 . 1 1 26 26 ILE HG21 H 1 0.942 . . . . . . . 26 I HG21 . 16624 1 294 . 1 1 26 26 ILE HG22 H 1 0.942 . . . . . . . 26 I HG22 . 16624 1 295 . 1 1 26 26 ILE HG23 H 1 0.942 . . . . . . . 26 I HG23 . 16624 1 296 . 1 1 26 26 ILE C C 13 175.081 . . . . . . . 26 I C . 16624 1 297 . 1 1 26 26 ILE CA C 13 59.870 . . . . . . . 26 I CA . 16624 1 298 . 1 1 26 26 ILE CB C 13 38.722 . . . . . . . 26 I CB . 16624 1 299 . 1 1 26 26 ILE CD1 C 13 12.536 . . . . . . . 26 I CD1 . 16624 1 300 . 1 1 26 26 ILE CG1 C 13 27.289 . . . . . . . 26 I CG1 . 16624 1 301 . 1 1 26 26 ILE CG2 C 13 17.489 . . . . . . . 26 I CG2 . 16624 1 302 . 1 1 26 26 ILE N N 15 123.220 . . . . . . . 26 I N . 16624 1 303 . 1 1 27 27 ALA H H 1 8.578 . . . . . . . 27 A HN . 16624 1 304 . 1 1 27 27 ALA HA H 1 4.034 . . . . . . . 27 A HA . 16624 1 305 . 1 1 27 27 ALA HB1 H 1 1.427 . . . . . . . 27 A HB1 . 16624 1 306 . 1 1 27 27 ALA HB2 H 1 1.427 . . . . . . . 27 A HB2 . 16624 1 307 . 1 1 27 27 ALA HB3 H 1 1.427 . . . . . . . 27 A HB3 . 16624 1 308 . 1 1 27 27 ALA C C 13 178.274 . . . . . . . 27 A C . 16624 1 309 . 1 1 27 27 ALA CA C 13 52.578 . . . . . . . 27 A CA . 16624 1 310 . 1 1 27 27 ALA CB C 13 18.834 . . . . . . . 27 A CB . 16624 1 311 . 1 1 27 27 ALA N N 15 130.616 . . . . . . . 27 A N . 16624 1 312 . 1 1 28 28 LEU H H 1 8.476 . . . . . . . 28 L HN . 16624 1 313 . 1 1 28 28 LEU HA H 1 3.857 . . . . . . . 28 L HA . 16624 1 314 . 1 1 28 28 LEU HB2 H 1 1.644 . . . . . . . 28 L HB1 . 16624 1 315 . 1 1 28 28 LEU HB3 H 1 1.615 . . . . . . . 28 L HB2 . 16624 1 316 . 1 1 28 28 LEU HD11 H 1 0.896 . . . . . . . 28 L HD11 . 16624 1 317 . 1 1 28 28 LEU HD12 H 1 0.896 . . . . . . . 28 L HD12 . 16624 1 318 . 1 1 28 28 LEU HD13 H 1 0.896 . . . . . . . 28 L HD13 . 16624 1 319 . 1 1 28 28 LEU HD21 H 1 0.939 . . . . . . . 28 L HD21 . 16624 1 320 . 1 1 28 28 LEU HD22 H 1 0.939 . . . . . . . 28 L HD22 . 16624 1 321 . 1 1 28 28 LEU HD23 H 1 0.939 . . . . . . . 28 L HD23 . 16624 1 322 . 1 1 28 28 LEU HG H 1 1.626 . . . . . . . 28 L HG . 16624 1 323 . 1 1 28 28 LEU C C 13 179.853 . . . . . . . 28 L C . 16624 1 324 . 1 1 28 28 LEU CA C 13 58.712 . . . . . . . 28 L CA . 16624 1 325 . 1 1 28 28 LEU CB C 13 42.482 . . . . . . . 28 L CB . 16624 1 326 . 1 1 28 28 LEU CD1 C 13 24.904 . . . . . . . 28 L CD1 . 16624 1 327 . 1 1 28 28 LEU CD2 C 13 24.706 . . . . . . . 28 L CD2 . 16624 1 328 . 1 1 28 28 LEU CG C 13 27.239 . . . . . . . 28 L CG . 16624 1 329 . 1 1 28 28 LEU N N 15 123.493 . . . . . . . 28 L N . 16624 1 330 . 1 1 29 29 GLU H H 1 9.169 . . . . . . . 29 E HN . 16624 1 331 . 1 1 29 29 GLU HA H 1 4.038 . . . . . . . 29 E HA . 16624 1 332 . 1 1 29 29 GLU HB2 H 1 2.013 . . . . . . . 29 E HB# . 16624 1 333 . 1 1 29 29 GLU HB3 H 1 2.013 . . . . . . . 29 E HB# . 16624 1 334 . 1 1 29 29 GLU HG2 H 1 2.293 . . . . . . . 29 E HG# . 16624 1 335 . 1 1 29 29 GLU HG3 H 1 2.293 . . . . . . . 29 E HG# . 16624 1 336 . 1 1 29 29 GLU C C 13 177.244 . . . . . . . 29 E C . 16624 1 337 . 1 1 29 29 GLU CA C 13 58.801 . . . . . . . 29 E CA . 16624 1 338 . 1 1 29 29 GLU CB C 13 28.639 . . . . . . . 29 E CB . 16624 1 339 . 1 1 29 29 GLU CG C 13 36.334 . . . . . . . 29 E CG . 16624 1 340 . 1 1 29 29 GLU N N 15 115.123 . . . . . . . 29 E N . 16624 1 341 . 1 1 30 30 GLU H H 1 7.830 . . . . . . . 30 E HN . 16624 1 342 . 1 1 30 30 GLU HA H 1 4.294 . . . . . . . 30 E HA . 16624 1 343 . 1 1 30 30 GLU HB2 H 1 2.230 . . . . . . . 30 E HB1 . 16624 1 344 . 1 1 30 30 GLU HB3 H 1 2.027 . . . . . . . 30 E HB2 . 16624 1 345 . 1 1 30 30 GLU HG2 H 1 2.235 . . . . . . . 30 E HG# . 16624 1 346 . 1 1 30 30 GLU HG3 H 1 2.235 . . . . . . . 30 E HG# . 16624 1 347 . 1 1 30 30 GLU C C 13 176.620 . . . . . . . 30 E C . 16624 1 348 . 1 1 30 30 GLU CA C 13 56.065 . . . . . . . 30 E CA . 16624 1 349 . 1 1 30 30 GLU CB C 13 29.764 . . . . . . . 30 E CB . 16624 1 350 . 1 1 30 30 GLU CG C 13 36.556 . . . . . . . 30 E CG . 16624 1 351 . 1 1 30 30 GLU N N 15 116.900 . . . . . . . 30 E N . 16624 1 352 . 1 1 31 31 LEU H H 1 7.361 . . . . . . . 31 L HN . 16624 1 353 . 1 1 31 31 LEU HA H 1 4.429 . . . . . . . 31 L HA . 16624 1 354 . 1 1 31 31 LEU HB2 H 1 1.984 . . . . . . . 31 L HB1 . 16624 1 355 . 1 1 31 31 LEU HB3 H 1 1.256 . . . . . . . 31 L HB2 . 16624 1 356 . 1 1 31 31 LEU HD11 H 1 0.775 . . . . . . . 31 L HD11 . 16624 1 357 . 1 1 31 31 LEU HD12 H 1 0.775 . . . . . . . 31 L HD12 . 16624 1 358 . 1 1 31 31 LEU HD13 H 1 0.775 . . . . . . . 31 L HD13 . 16624 1 359 . 1 1 31 31 LEU HD21 H 1 0.857 . . . . . . . 31 L HD21 . 16624 1 360 . 1 1 31 31 LEU HD22 H 1 0.857 . . . . . . . 31 L HD22 . 16624 1 361 . 1 1 31 31 LEU HD23 H 1 0.857 . . . . . . . 31 L HD23 . 16624 1 362 . 1 1 31 31 LEU HG H 1 1.733 . . . . . . . 31 L HG . 16624 1 363 . 1 1 31 31 LEU C C 13 176.036 . . . . . . . 31 L C . 16624 1 364 . 1 1 31 31 LEU CA C 13 53.688 . . . . . . . 31 L CA . 16624 1 365 . 1 1 31 31 LEU CB C 13 40.918 . . . . . . . 31 L CB . 16624 1 366 . 1 1 31 31 LEU CD1 C 13 23.994 . . . . . . . 31 L CD1 . 16624 1 367 . 1 1 31 31 LEU CD2 C 13 26.459 . . . . . . . 31 L CD2 . 16624 1 368 . 1 1 31 31 LEU CG C 13 25.899 . . . . . . . 31 L CG . 16624 1 369 . 1 1 31 31 LEU N N 15 122.759 . . . . . . . 31 L N . 16624 1 370 . 1 1 32 32 THR H H 1 7.956 . . . . . . . 32 T HN . 16624 1 371 . 1 1 32 32 THR HA H 1 4.463 . . . . . . . 32 T HA . 16624 1 372 . 1 1 32 32 THR HB H 1 4.463 . . . . . . . 32 T HB . 16624 1 373 . 1 1 32 32 THR HG21 H 1 1.148 . . . . . . . 32 T HG21 . 16624 1 374 . 1 1 32 32 THR HG22 H 1 1.148 . . . . . . . 32 T HG22 . 16624 1 375 . 1 1 32 32 THR HG23 H 1 1.148 . . . . . . . 32 T HG23 . 16624 1 376 . 1 1 32 32 THR C C 13 176.032 . . . . . . . 32 T C . 16624 1 377 . 1 1 32 32 THR CA C 13 60.357 . . . . . . . 32 T CA . 16624 1 378 . 1 1 32 32 THR CB C 13 70.744 . . . . . . . 32 T CB . 16624 1 379 . 1 1 32 32 THR CG2 C 13 21.785 . . . . . . . 32 T CG2 . 16624 1 380 . 1 1 32 32 THR N N 15 113.027 . . . . . . . 32 T N . 16624 1 381 . 1 1 33 33 ASP H H 1 8.720 . . . . . . . 33 D HN . 16624 1 382 . 1 1 33 33 ASP HA H 1 4.242 . . . . . . . 33 D HA . 16624 1 383 . 1 1 33 33 ASP HB2 H 1 2.567 . . . . . . . 33 D HB# . 16624 1 384 . 1 1 33 33 ASP HB3 H 1 2.567 . . . . . . . 33 D HB# . 16624 1 385 . 1 1 33 33 ASP C C 13 176.482 . . . . . . . 33 D C . 16624 1 386 . 1 1 33 33 ASP CA C 13 57.703 . . . . . . . 33 D CA . 16624 1 387 . 1 1 33 33 ASP CB C 13 40.667 . . . . . . . 33 D CB . 16624 1 388 . 1 1 33 33 ASP N N 15 120.663 . . . . . . . 33 D N . 16624 1 389 . 1 1 34 34 ASP H H 1 7.928 . . . . . . . 34 D HN . 16624 1 390 . 1 1 34 34 ASP HA H 1 4.603 . . . . . . . 34 D HA . 16624 1 391 . 1 1 34 34 ASP HB2 H 1 2.755 . . . . . . . 34 D HB1 . 16624 1 392 . 1 1 34 34 ASP HB3 H 1 2.488 . . . . . . . 34 D HB2 . 16624 1 393 . 1 1 34 34 ASP C C 13 176.311 . . . . . . . 34 D C . 16624 1 394 . 1 1 34 34 ASP CA C 13 54.093 . . . . . . . 34 D CA . 16624 1 395 . 1 1 34 34 ASP CB C 13 41.034 . . . . . . . 34 D CB . 16624 1 396 . 1 1 34 34 ASP N N 15 113.242 . . . . . . . 34 D N . 16624 1 397 . 1 1 35 35 SER H H 1 7.894 . . . . . . . 35 S HN . 16624 1 398 . 1 1 35 35 SER HA H 1 4.116 . . . . . . . 35 S HA . 16624 1 399 . 1 1 35 35 SER HB2 H 1 3.879 . . . . . . . 35 S HB# . 16624 1 400 . 1 1 35 35 SER HB3 H 1 3.879 . . . . . . . 35 S HB# . 16624 1 401 . 1 1 35 35 SER C C 13 171.773 . . . . . . . 35 S C . 16624 1 402 . 1 1 35 35 SER CA C 13 61.076 . . . . . . . 35 S CA . 16624 1 403 . 1 1 35 35 SER CB C 13 63.292 . . . . . . . 35 S CB . 16624 1 404 . 1 1 35 35 SER N N 15 118.538 . . . . . . . 35 S N . 16624 1 405 . 1 1 36 36 ASN H H 1 8.720 . . . . . . . 36 N HN . 16624 1 406 . 1 1 36 36 ASN HA H 1 4.918 . . . . . . . 36 N HA . 16624 1 407 . 1 1 36 36 ASN HB2 H 1 2.841 . . . . . . . 36 N HB1 . 16624 1 408 . 1 1 36 36 ASN HB3 H 1 2.558 . . . . . . . 36 N HB2 . 16624 1 409 . 1 1 36 36 ASN HD21 H 1 6.793 . . . . . . . 36 N HD21 . 16624 1 410 . 1 1 36 36 ASN HD22 H 1 7.482 . . . . . . . 36 N HD22 . 16624 1 411 . 1 1 36 36 ASN C C 13 175.585 . . . . . . . 36 N C . 16624 1 412 . 1 1 36 36 ASN CA C 13 51.632 . . . . . . . 36 N CA . 16624 1 413 . 1 1 36 36 ASN CB C 13 40.965 . . . . . . . 36 N CB . 16624 1 414 . 1 1 36 36 ASN N N 15 123.964 . . . . . . . 36 N N . 16624 1 415 . 1 1 36 36 ASN ND2 N 15 112.703 . . . . . . . 36 N ND2 . 16624 1 416 . 1 1 37 37 PHE H H 1 7.513 . . . . . . . 37 F HN . 16624 1 417 . 1 1 37 37 PHE HA H 1 4.317 . . . . . . . 37 F HA . 16624 1 418 . 1 1 37 37 PHE HB2 H 1 2.959 . . . . . . . 37 F HB1 . 16624 1 419 . 1 1 37 37 PHE HB3 H 1 2.907 . . . . . . . 37 F HB2 . 16624 1 420 . 1 1 37 37 PHE HD1 H 1 7.326 . . . . . . . 37 F HD# . 16624 1 421 . 1 1 37 37 PHE HD2 H 1 7.326 . . . . . . . 37 F HD# . 16624 1 422 . 1 1 37 37 PHE HE1 H 1 7.051 . . . . . . . 37 F HE# . 16624 1 423 . 1 1 37 37 PHE HE2 H 1 7.051 . . . . . . . 37 F HE# . 16624 1 424 . 1 1 37 37 PHE HZ H 1 7.460 . . . . . . . 37 F HZ . 16624 1 425 . 1 1 37 37 PHE C C 13 177.265 . . . . . . . 37 F C . 16624 1 426 . 1 1 37 37 PHE CA C 13 62.032 . . . . . . . 37 F CA . 16624 1 427 . 1 1 37 37 PHE CB C 13 37.831 . . . . . . . 37 F CB . 16624 1 428 . 1 1 37 37 PHE CD1 C 13 130.925 . . . . . . . 37 F CD* . 16624 1 429 . 1 1 37 37 PHE CD2 C 13 130.925 . . . . . . . 37 F CD* . 16624 1 430 . 1 1 37 37 PHE CE1 C 13 130.679 . . . . . . . 37 F CE* . 16624 1 431 . 1 1 37 37 PHE CE2 C 13 130.679 . . . . . . . 37 F CE* . 16624 1 432 . 1 1 37 37 PHE N N 15 123.731 . . . . . . . 37 F N . 16624 1 433 . 1 1 38 38 ALA H H 1 9.019 . . . . . . . 38 A HN . 16624 1 434 . 1 1 38 38 ALA HA H 1 4.456 . . . . . . . 38 A HA . 16624 1 435 . 1 1 38 38 ALA HB1 H 1 1.535 . . . . . . . 38 A HB1 . 16624 1 436 . 1 1 38 38 ALA HB2 H 1 1.535 . . . . . . . 38 A HB2 . 16624 1 437 . 1 1 38 38 ALA HB3 H 1 1.535 . . . . . . . 38 A HB3 . 16624 1 438 . 1 1 38 38 ALA C C 13 181.969 . . . . . . . 38 A C . 16624 1 439 . 1 1 38 38 ALA CA C 13 55.216 . . . . . . . 38 A CA . 16624 1 440 . 1 1 38 38 ALA CB C 13 17.874 . . . . . . . 38 A CB . 16624 1 441 . 1 1 38 38 ALA N N 15 123.498 . . . . . . . 38 A N . 16624 1 442 . 1 1 39 39 ASP H H 1 8.435 . . . . . . . 39 D HN . 16624 1 443 . 1 1 39 39 ASP HA H 1 4.438 . . . . . . . 39 D HA . 16624 1 444 . 1 1 39 39 ASP HB2 H 1 2.825 . . . . . . . 39 D HB# . 16624 1 445 . 1 1 39 39 ASP HB3 H 1 2.825 . . . . . . . 39 D HB# . 16624 1 446 . 1 1 39 39 ASP C C 13 178.045 . . . . . . . 39 D C . 16624 1 447 . 1 1 39 39 ASP CA C 13 56.693 . . . . . . . 39 D CA . 16624 1 448 . 1 1 39 39 ASP CB C 13 40.228 . . . . . . . 39 D CB . 16624 1 449 . 1 1 39 39 ASP N N 15 120.612 . . . . . . . 39 D N . 16624 1 450 . 1 1 40 40 MET H H 1 7.859 . . . . . . . 40 M HN . 16624 1 451 . 1 1 40 40 MET HA H 1 4.370 . . . . . . . 40 M HA . 16624 1 452 . 1 1 40 40 MET HB2 H 1 2.332 . . . . . . . 40 M HB1 . 16624 1 453 . 1 1 40 40 MET HB3 H 1 2.296 . . . . . . . 40 M HB2 . 16624 1 454 . 1 1 40 40 MET HG2 H 1 2.701 . . . . . . . 40 M HG1 . 16624 1 455 . 1 1 40 40 MET HG3 H 1 2.619 . . . . . . . 40 M HG2 . 16624 1 456 . 1 1 40 40 MET C C 13 176.114 . . . . . . . 40 M C . 16624 1 457 . 1 1 40 40 MET CA C 13 56.569 . . . . . . . 40 M CA . 16624 1 458 . 1 1 40 40 MET CB C 13 33.922 . . . . . . . 40 M CB . 16624 1 459 . 1 1 40 40 MET CG C 13 31.526 . . . . . . . 40 M CG . 16624 1 460 . 1 1 40 40 MET N N 15 117.033 . . . . . . . 40 M N . 16624 1 461 . 1 1 41 41 GLY H H 1 7.864 . . . . . . . 41 G HN . 16624 1 462 . 1 1 41 41 GLY HA2 H 1 4.283 . . . . . . . 41 G HA1 . 16624 1 463 . 1 1 41 41 GLY HA3 H 1 3.735 . . . . . . . 41 G HA2 . 16624 1 464 . 1 1 41 41 GLY C C 13 174.844 . . . . . . . 41 G C . 16624 1 465 . 1 1 41 41 GLY CA C 13 45.429 . . . . . . . 41 G CA . 16624 1 466 . 1 1 41 41 GLY N N 15 106.144 . . . . . . . 41 G N . 16624 1 467 . 1 1 42 42 ILE H H 1 7.716 . . . . . . . 42 I HN . 16624 1 468 . 1 1 42 42 ILE HA H 1 3.924 . . . . . . . 42 I HA . 16624 1 469 . 1 1 42 42 ILE HB H 1 1.782 . . . . . . . 42 I HB . 16624 1 470 . 1 1 42 42 ILE HD11 H 1 0.772 . . . . . . . 42 I HD11 . 16624 1 471 . 1 1 42 42 ILE HD12 H 1 0.772 . . . . . . . 42 I HD12 . 16624 1 472 . 1 1 42 42 ILE HD13 H 1 0.772 . . . . . . . 42 I HD13 . 16624 1 473 . 1 1 42 42 ILE HG12 H 1 1.502 . . . . . . . 42 I HG11 . 16624 1 474 . 1 1 42 42 ILE HG13 H 1 1.198 . . . . . . . 42 I HG12 . 16624 1 475 . 1 1 42 42 ILE HG21 H 1 0.757 . . . . . . . 42 I HG21 . 16624 1 476 . 1 1 42 42 ILE HG22 H 1 0.757 . . . . . . . 42 I HG22 . 16624 1 477 . 1 1 42 42 ILE HG23 H 1 0.757 . . . . . . . 42 I HG23 . 16624 1 478 . 1 1 42 42 ILE C C 13 174.143 . . . . . . . 42 I C . 16624 1 479 . 1 1 42 42 ILE CA C 13 61.923 . . . . . . . 42 I CA . 16624 1 480 . 1 1 42 42 ILE CB C 13 36.362 . . . . . . . 42 I CB . 16624 1 481 . 1 1 42 42 ILE CD1 C 13 12.534 . . . . . . . 42 I CD1 . 16624 1 482 . 1 1 42 42 ILE CG1 C 13 28.503 . . . . . . . 42 I CG1 . 16624 1 483 . 1 1 42 42 ILE CG2 C 13 17.162 . . . . . . . 42 I CG2 . 16624 1 484 . 1 1 42 42 ILE N N 15 121.518 . . . . . . . 42 I N . 16624 1 485 . 1 1 43 43 ASP H H 1 7.837 . . . . . . . 43 D HN . 16624 1 486 . 1 1 43 43 ASP HA H 1 4.611 . . . . . . . 43 D HA . 16624 1 487 . 1 1 43 43 ASP HB2 H 1 3.136 . . . . . . . 43 D HB1 . 16624 1 488 . 1 1 43 43 ASP HB3 H 1 2.634 . . . . . . . 43 D HB2 . 16624 1 489 . 1 1 43 43 ASP C C 13 176.408 . . . . . . . 43 D C . 16624 1 490 . 1 1 43 43 ASP CA C 13 51.908 . . . . . . . 43 D CA . 16624 1 491 . 1 1 43 43 ASP CB C 13 42.343 . . . . . . . 43 D CB . 16624 1 492 . 1 1 43 43 ASP N N 15 127.344 . . . . . . . 43 D N . 16624 1 493 . 1 1 44 44 PNS C C 13 175.832 . . . . . . . 44 X C . 16624 1 494 . 1 1 44 44 PNS CA C 13 60.335 . . . . . . . 44 X C . 16624 1 495 . 1 1 44 44 PNS CB C 13 65.374 . . . . . . . 44 X C . 16624 1 496 . 1 1 44 44 PNS H H 1 8.763 . . . . . . . 44 X H . 16624 1 497 . 1 1 44 44 PNS H28A H 1 3.335 . . . . . . . 44 X H . 16624 1 498 . 1 1 44 44 PNS H28B H 1 3.738 . . . . . . . 44 X H . 16624 1 499 . 1 1 44 44 PNS H30A H 1 0.820 . . . . . . . 44 X H . 16624 1 500 . 1 1 44 44 PNS H30B H 1 0.820 . . . . . . . 44 X H . 16624 1 501 . 1 1 44 44 PNS H30C H 1 0.820 . . . . . . . 44 X H . 16624 1 502 . 1 1 44 44 PNS H31A H 1 0.936 . . . . . . . 44 X H . 16624 1 503 . 1 1 44 44 PNS H31B H 1 0.936 . . . . . . . 44 X H . 16624 1 504 . 1 1 44 44 PNS H31C H 1 0.936 . . . . . . . 44 X H . 16624 1 505 . 1 1 44 44 PNS H32A H 1 3.988 . . . . . . . 44 X H . 16624 1 506 . 1 1 44 44 PNS H36A H 1 8.005 . . . . . . . 44 X H . 16624 1 507 . 1 1 44 44 PNS H37A H 1 3.502 . . . . . . . 44 X H . 16624 1 508 . 1 1 44 44 PNS H37B H 1 3.502 . . . . . . . 44 X H . 16624 1 509 . 1 1 44 44 PNS H38A H 1 2.489 . . . . . . . 44 X H . 16624 1 510 . 1 1 44 44 PNS H38B H 1 2.489 . . . . . . . 44 X H . 16624 1 511 . 1 1 44 44 PNS H41A H 1 8.157 . . . . . . . 44 X H . 16624 1 512 . 1 1 44 44 PNS H42A H 1 3.335 . . . . . . . 44 X H . 16624 1 513 . 1 1 44 44 PNS H42B H 1 3.335 . . . . . . . 44 X H . 16624 1 514 . 1 1 44 44 PNS H43A H 1 2.615 . . . . . . . 44 X H . 16624 1 515 . 1 1 44 44 PNS H43B H 1 2.615 . . . . . . . 44 X H . 16624 1 516 . 1 1 44 44 PNS HA H 1 3.793 . . . . . . . 44 X H . 16624 1 517 . 1 1 44 44 PNS HB1 H 1 4.025 . . . . . . . 44 X H . 16624 1 518 . 1 1 44 44 PNS HB2 H 1 4.025 . . . . . . . 44 X H . 16624 1 519 . 1 1 44 44 PNS N N 15 113.635 . . . . . . . 44 X N . 16624 1 520 . 1 1 45 45 LEU H H 1 7.870 . . . . . . . 45 L HN . 16624 1 521 . 1 1 45 45 LEU HA H 1 4.233 . . . . . . . 45 L HA . 16624 1 522 . 1 1 45 45 LEU HB2 H 1 1.805 . . . . . . . 45 L HB1 . 16624 1 523 . 1 1 45 45 LEU HB3 H 1 1.716 . . . . . . . 45 L HB2 . 16624 1 524 . 1 1 45 45 LEU HD11 H 1 0.896 . . . . . . . 45 L HD# . 16624 1 525 . 1 1 45 45 LEU HD12 H 1 0.896 . . . . . . . 45 L HD# . 16624 1 526 . 1 1 45 45 LEU HD13 H 1 0.896 . . . . . . . 45 L HD# . 16624 1 527 . 1 1 45 45 LEU HD21 H 1 0.896 . . . . . . . 45 L HD# . 16624 1 528 . 1 1 45 45 LEU HD22 H 1 0.896 . . . . . . . 45 L HD# . 16624 1 529 . 1 1 45 45 LEU HD23 H 1 0.896 . . . . . . . 45 L HD# . 16624 1 530 . 1 1 45 45 LEU HG H 1 1.608 . . . . . . . 45 L HG . 16624 1 531 . 1 1 45 45 LEU C C 13 178.716 . . . . . . . 45 L C . 16624 1 532 . 1 1 45 45 LEU CA C 13 58.330 . . . . . . . 45 L CA . 16624 1 533 . 1 1 45 45 LEU CB C 13 41.318 . . . . . . . 45 L CB . 16624 1 534 . 1 1 45 45 LEU CD1 C 13 24.333 . . . . . . . 45 L CD1 . 16624 1 535 . 1 1 45 45 LEU CD2 C 13 24.333 . . . . . . . 45 L CD2 . 16624 1 536 . 1 1 45 45 LEU CG C 13 27.440 . . . . . . . 45 L CG . 16624 1 537 . 1 1 45 45 LEU N N 15 124.363 . . . . . . . 45 L N . 16624 1 538 . 1 1 46 46 SER H H 1 8.589 . . . . . . . 46 S HN . 16624 1 539 . 1 1 46 46 SER HA H 1 4.225 . . . . . . . 46 S HA . 16624 1 540 . 1 1 46 46 SER HB2 H 1 3.858 . . . . . . . 46 S HB# . 16624 1 541 . 1 1 46 46 SER HB3 H 1 3.858 . . . . . . . 46 S HB# . 16624 1 542 . 1 1 46 46 SER C C 13 177.531 . . . . . . . 46 S C . 16624 1 543 . 1 1 46 46 SER CA C 13 61.354 . . . . . . . 46 S CA . 16624 1 544 . 1 1 46 46 SER CB C 13 62.632 . . . . . . . 46 S CB . 16624 1 545 . 1 1 46 46 SER N N 15 115.870 . . . . . . . 46 S N . 16624 1 546 . 1 1 47 47 SER H H 1 8.433 . . . . . . . 47 S HN . 16624 1 547 . 1 1 47 47 SER HA H 1 3.774 . . . . . . . 47 S HA . 16624 1 548 . 1 1 47 47 SER HB2 H 1 3.647 . . . . . . . 47 S HB1 . 16624 1 549 . 1 1 47 47 SER HB3 H 1 3.533 . . . . . . . 47 S HB2 . 16624 1 550 . 1 1 47 47 SER C C 13 177.262 . . . . . . . 47 S C . 16624 1 551 . 1 1 47 47 SER CA C 13 62.236 . . . . . . . 47 S CA . 16624 1 552 . 1 1 47 47 SER CB C 13 63.043 . . . . . . . 47 S CB . 16624 1 553 . 1 1 47 47 SER N N 15 114.250 . . . . . . . 47 S N . 16624 1 554 . 1 1 48 48 MET H H 1 7.530 . . . . . . . 48 M HN . 16624 1 555 . 1 1 48 48 MET HA H 1 4.206 . . . . . . . 48 M HA . 16624 1 556 . 1 1 48 48 MET HB2 H 1 2.726 . . . . . . . 48 M HB1 . 16624 1 557 . 1 1 48 48 MET HB3 H 1 2.607 . . . . . . . 48 M HB2 . 16624 1 558 . 1 1 48 48 MET HG2 H 1 2.359 . . . . . . . 48 M HG1 . 16624 1 559 . 1 1 48 48 MET HG3 H 1 2.304 . . . . . . . 48 M HG2 . 16624 1 560 . 1 1 48 48 MET C C 13 178.990 . . . . . . . 48 M C . 16624 1 561 . 1 1 48 48 MET CA C 13 58.846 . . . . . . . 48 M CA . 16624 1 562 . 1 1 48 48 MET CB C 13 31.846 . . . . . . . 48 M CB . 16624 1 563 . 1 1 48 48 MET CG C 13 32.027 . . . . . . . 48 M CG . 16624 1 564 . 1 1 48 48 MET N N 15 122.050 . . . . . . . 48 M N . 16624 1 565 . 1 1 49 49 VAL H H 1 7.968 . . . . . . . 49 V HN . 16624 1 566 . 1 1 49 49 VAL HA H 1 3.618 . . . . . . . 49 V HA . 16624 1 567 . 1 1 49 49 VAL HB H 1 2.084 . . . . . . . 49 V HB . 16624 1 568 . 1 1 49 49 VAL HG11 H 1 0.822 . . . . . . . 49 V HG11 . 16624 1 569 . 1 1 49 49 VAL HG12 H 1 0.822 . . . . . . . 49 V HG12 . 16624 1 570 . 1 1 49 49 VAL HG13 H 1 0.822 . . . . . . . 49 V HG13 . 16624 1 571 . 1 1 49 49 VAL HG21 H 1 1.032 . . . . . . . 49 V HG21 . 16624 1 572 . 1 1 49 49 VAL HG22 H 1 1.032 . . . . . . . 49 V HG22 . 16624 1 573 . 1 1 49 49 VAL HG23 H 1 1.032 . . . . . . . 49 V HG23 . 16624 1 574 . 1 1 49 49 VAL C C 13 178.756 . . . . . . . 49 V C . 16624 1 575 . 1 1 49 49 VAL CA C 13 66.637 . . . . . . . 49 V CA . 16624 1 576 . 1 1 49 49 VAL CB C 13 31.931 . . . . . . . 49 V CB . 16624 1 577 . 1 1 49 49 VAL CG1 C 13 21.263 . . . . . . . 49 V CG1 . 16624 1 578 . 1 1 49 49 VAL CG2 C 13 22.232 . . . . . . . 49 V CG2 . 16624 1 579 . 1 1 49 49 VAL N N 15 122.594 . . . . . . . 49 V N . 16624 1 580 . 1 1 50 50 ILE H H 1 8.380 . . . . . . . 50 I HN . 16624 1 581 . 1 1 50 50 ILE HA H 1 2.962 . . . . . . . 50 I HA . 16624 1 582 . 1 1 50 50 ILE HB H 1 1.531 . . . . . . . 50 I HB . 16624 1 583 . 1 1 50 50 ILE HD11 H 1 0.610 . . . . . . . 50 I HD11 . 16624 1 584 . 1 1 50 50 ILE HD12 H 1 0.610 . . . . . . . 50 I HD12 . 16624 1 585 . 1 1 50 50 ILE HD13 H 1 0.610 . . . . . . . 50 I HD13 . 16624 1 586 . 1 1 50 50 ILE HG12 H 1 1.680 . . . . . . . 50 I HG11 . 16624 1 587 . 1 1 50 50 ILE HG13 H 1 0.434 . . . . . . . 50 I HG12 . 16624 1 588 . 1 1 50 50 ILE HG21 H 1 0.005 . . . . . . . 50 I HG21 . 16624 1 589 . 1 1 50 50 ILE HG22 H 1 0.005 . . . . . . . 50 I HG22 . 16624 1 590 . 1 1 50 50 ILE HG23 H 1 0.005 . . . . . . . 50 I HG23 . 16624 1 591 . 1 1 50 50 ILE C C 13 176.718 . . . . . . . 50 I C . 16624 1 592 . 1 1 50 50 ILE CA C 13 66.468 . . . . . . . 50 I CA . 16624 1 593 . 1 1 50 50 ILE CB C 13 37.445 . . . . . . . 50 I CB . 16624 1 594 . 1 1 50 50 ILE CD1 C 13 13.878 . . . . . . . 50 I CD1 . 16624 1 595 . 1 1 50 50 ILE CG1 C 13 31.505 . . . . . . . 50 I CG1 . 16624 1 596 . 1 1 50 50 ILE CG2 C 13 18.313 . . . . . . . 50 I CG2 . 16624 1 597 . 1 1 50 50 ILE N N 15 120.414 . . . . . . . 50 I N . 16624 1 598 . 1 1 51 51 GLY H H 1 7.991 . . . . . . . 51 G HN . 16624 1 599 . 1 1 51 51 GLY HA2 H 1 3.993 . . . . . . . 51 G HA1 . 16624 1 600 . 1 1 51 51 GLY HA3 H 1 3.394 . . . . . . . 51 G HA2 . 16624 1 601 . 1 1 51 51 GLY C C 13 176.303 . . . . . . . 51 G C . 16624 1 602 . 1 1 51 51 GLY CA C 13 47.409 . . . . . . . 51 G CA . 16624 1 603 . 1 1 51 51 GLY N N 15 104.224 . . . . . . . 51 G N . 16624 1 604 . 1 1 52 52 SER H H 1 8.149 . . . . . . . 52 S HN . 16624 1 605 . 1 1 52 52 SER HA H 1 4.344 . . . . . . . 52 S HA . 16624 1 606 . 1 1 52 52 SER HB2 H 1 4.052 . . . . . . . 52 S HB1 . 16624 1 607 . 1 1 52 52 SER HB3 H 1 3.991 . . . . . . . 52 S HB2 . 16624 1 608 . 1 1 52 52 SER C C 13 176.519 . . . . . . . 52 S C . 16624 1 609 . 1 1 52 52 SER CA C 13 62.142 . . . . . . . 52 S CA . 16624 1 610 . 1 1 52 52 SER CB C 13 62.394 . . . . . . . 52 S CB . 16624 1 611 . 1 1 52 52 SER N N 15 117.630 . . . . . . . 52 S N . 16624 1 612 . 1 1 53 53 ARG H H 1 8.345 . . . . . . . 53 R HN . 16624 1 613 . 1 1 53 53 ARG HA H 1 4.130 . . . . . . . 53 R HA . 16624 1 614 . 1 1 53 53 ARG HB2 H 1 1.922 . . . . . . . 53 R HB1 . 16624 1 615 . 1 1 53 53 ARG HB3 H 1 1.894 . . . . . . . 53 R HB2 . 16624 1 616 . 1 1 53 53 ARG HD2 H 1 3.279 . . . . . . . 53 R HD1 . 16624 1 617 . 1 1 53 53 ARG HD3 H 1 2.874 . . . . . . . 53 R HD2 . 16624 1 618 . 1 1 53 53 ARG HE H 1 7.435 . . . . . . . 53 R HE . 16624 1 619 . 1 1 53 53 ARG HG2 H 1 2.068 . . . . . . . 53 R HG1 . 16624 1 620 . 1 1 53 53 ARG HG3 H 1 1.626 . . . . . . . 53 R HG2 . 16624 1 621 . 1 1 53 53 ARG C C 13 180.391 . . . . . . . 53 R C . 16624 1 622 . 1 1 53 53 ARG CA C 13 60.343 . . . . . . . 53 R CA . 16624 1 623 . 1 1 53 53 ARG CB C 13 30.538 . . . . . . . 53 R CB . 16624 1 624 . 1 1 53 53 ARG CD C 13 43.680 . . . . . . . 53 R CD . 16624 1 625 . 1 1 53 53 ARG CG C 13 27.662 . . . . . . . 53 R CG . 16624 1 626 . 1 1 53 53 ARG N N 15 122.106 . . . . . . . 53 R N . 16624 1 627 . 1 1 53 53 ARG NE N 15 120.106 . . . . . . . 53 R NE . 16624 1 628 . 1 1 54 54 PHE H H 1 8.806 . . . . . . . 54 F HN . 16624 1 629 . 1 1 54 54 PHE HA H 1 4.448 . . . . . . . 54 F HA . 16624 1 630 . 1 1 54 54 PHE HB2 H 1 3.734 . . . . . . . 54 F HB1 . 16624 1 631 . 1 1 54 54 PHE HB3 H 1 3.096 . . . . . . . 54 F HB2 . 16624 1 632 . 1 1 54 54 PHE HD1 H 1 6.926 . . . . . . . 54 F HD# . 16624 1 633 . 1 1 54 54 PHE HD2 H 1 6.926 . . . . . . . 54 F HD# . 16624 1 634 . 1 1 54 54 PHE HE1 H 1 7.227 . . . . . . . 54 F HE# . 16624 1 635 . 1 1 54 54 PHE HE2 H 1 7.227 . . . . . . . 54 F HE# . 16624 1 636 . 1 1 54 54 PHE HZ H 1 6.812 . . . . . . . 54 F HZ . 16624 1 637 . 1 1 54 54 PHE C C 13 177.305 . . . . . . . 54 F C . 16624 1 638 . 1 1 54 54 PHE CA C 13 57.419 . . . . . . . 54 F CA . 16624 1 639 . 1 1 54 54 PHE CB C 13 36.986 . . . . . . . 54 F CB . 16624 1 640 . 1 1 54 54 PHE CD1 C 13 128.277 . . . . . . . 54 F CD* . 16624 1 641 . 1 1 54 54 PHE CD2 C 13 128.277 . . . . . . . 54 F CD* . 16624 1 642 . 1 1 54 54 PHE CE1 C 13 130.490 . . . . . . . 54 F CE* . 16624 1 643 . 1 1 54 54 PHE CE2 C 13 130.490 . . . . . . . 54 F CE* . 16624 1 644 . 1 1 54 54 PHE CZ C 13 129.033 . . . . . . . 54 F CZ . 16624 1 645 . 1 1 54 54 PHE N N 15 118.855 . . . . . . . 54 F N . 16624 1 646 . 1 1 55 55 ARG H H 1 7.643 . . . . . . . 55 R HN . 16624 1 647 . 1 1 55 55 ARG HA H 1 4.560 . . . . . . . 55 R HA . 16624 1 648 . 1 1 55 55 ARG HB2 H 1 1.985 . . . . . . . 55 R HB# . 16624 1 649 . 1 1 55 55 ARG HB3 H 1 1.985 . . . . . . . 55 R HB# . 16624 1 650 . 1 1 55 55 ARG HD2 H 1 3.296 . . . . . . . 55 R HD# . 16624 1 651 . 1 1 55 55 ARG HD3 H 1 3.296 . . . . . . . 55 R HD# . 16624 1 652 . 1 1 55 55 ARG HE H 1 7.227 . . . . . . . 55 R HE . 16624 1 653 . 1 1 55 55 ARG HG2 H 1 1.890 . . . . . . . 55 R HG1 . 16624 1 654 . 1 1 55 55 ARG HG3 H 1 1.659 . . . . . . . 55 R HG2 . 16624 1 655 . 1 1 55 55 ARG C C 13 178.650 . . . . . . . 55 R C . 16624 1 656 . 1 1 55 55 ARG CA C 13 59.281 . . . . . . . 55 R CA . 16624 1 657 . 1 1 55 55 ARG CB C 13 31.600 . . . . . . . 55 R CB . 16624 1 658 . 1 1 55 55 ARG CD C 13 43.591 . . . . . . . 55 R CD . 16624 1 659 . 1 1 55 55 ARG CG C 13 28.317 . . . . . . . 55 R CG . 16624 1 660 . 1 1 55 55 ARG N N 15 116.756 . . . . . . . 55 R N . 16624 1 661 . 1 1 55 55 ARG NE N 15 122.014 . . . . . . . 55 R NE . 16624 1 662 . 1 1 56 56 GLU H H 1 8.983 . . . . . . . 56 E HN . 16624 1 663 . 1 1 56 56 GLU HA H 1 4.181 . . . . . . . 56 E HA . 16624 1 664 . 1 1 56 56 GLU HB2 H 1 2.070 . . . . . . . 56 E HB# . 16624 1 665 . 1 1 56 56 GLU HB3 H 1 2.070 . . . . . . . 56 E HB# . 16624 1 666 . 1 1 56 56 GLU HG2 H 1 2.436 . . . . . . . 56 E HG1 . 16624 1 667 . 1 1 56 56 GLU HG3 H 1 2.366 . . . . . . . 56 E HG2 . 16624 1 668 . 1 1 56 56 GLU C C 13 177.643 . . . . . . . 56 E C . 16624 1 669 . 1 1 56 56 GLU CA C 13 58.538 . . . . . . . 56 E CA . 16624 1 670 . 1 1 56 56 GLU CB C 13 30.183 . . . . . . . 56 E CB . 16624 1 671 . 1 1 56 56 GLU CG C 13 35.956 . . . . . . . 56 E CG . 16624 1 672 . 1 1 56 56 GLU N N 15 117.088 . . . . . . . 56 E N . 16624 1 673 . 1 1 57 57 ASP H H 1 8.588 . . . . . . . 57 D HN . 16624 1 674 . 1 1 57 57 ASP HA H 1 4.712 . . . . . . . 57 D HA . 16624 1 675 . 1 1 57 57 ASP HB2 H 1 3.000 . . . . . . . 57 D HB1 . 16624 1 676 . 1 1 57 57 ASP HB3 H 1 2.758 . . . . . . . 57 D HB2 . 16624 1 677 . 1 1 57 57 ASP C C 13 178.276 . . . . . . . 57 D C . 16624 1 678 . 1 1 57 57 ASP CA C 13 56.219 . . . . . . . 57 D CA . 16624 1 679 . 1 1 57 57 ASP CB C 13 40.323 . . . . . . . 57 D CB . 16624 1 680 . 1 1 57 57 ASP N N 15 117.926 . . . . . . . 57 D N . 16624 1 681 . 1 1 58 58 LEU H H 1 7.242 . . . . . . . 58 L HN . 16624 1 682 . 1 1 58 58 LEU HA H 1 4.531 . . . . . . . 58 L HA . 16624 1 683 . 1 1 58 58 LEU HB2 H 1 2.493 . . . . . . . 58 L HB1 . 16624 1 684 . 1 1 58 58 LEU HB3 H 1 1.458 . . . . . . . 58 L HB2 . 16624 1 685 . 1 1 58 58 LEU HD11 H 1 0.818 . . . . . . . 58 L HD11 . 16624 1 686 . 1 1 58 58 LEU HD12 H 1 0.818 . . . . . . . 58 L HD12 . 16624 1 687 . 1 1 58 58 LEU HD13 H 1 0.818 . . . . . . . 58 L HD13 . 16624 1 688 . 1 1 58 58 LEU HD21 H 1 0.907 . . . . . . . 58 L HD21 . 16624 1 689 . 1 1 58 58 LEU HD22 H 1 0.907 . . . . . . . 58 L HD22 . 16624 1 690 . 1 1 58 58 LEU HD23 H 1 0.907 . . . . . . . 58 L HD23 . 16624 1 691 . 1 1 58 58 LEU HG H 1 1.716 . . . . . . . 58 L HG . 16624 1 692 . 1 1 58 58 LEU C C 13 177.637 . . . . . . . 58 L C . 16624 1 693 . 1 1 58 58 LEU CA C 13 54.439 . . . . . . . 58 L CA . 16624 1 694 . 1 1 58 58 LEU CB C 13 42.271 . . . . . . . 58 L CB . 16624 1 695 . 1 1 58 58 LEU CD1 C 13 23.065 . . . . . . . 58 L CD1 . 16624 1 696 . 1 1 58 58 LEU CD2 C 13 26.873 . . . . . . . 58 L CD2 . 16624 1 697 . 1 1 58 58 LEU CG C 13 27.320 . . . . . . . 58 L CG . 16624 1 698 . 1 1 58 58 LEU N N 15 113.356 . . . . . . . 58 L N . 16624 1 699 . 1 1 59 59 GLY H H 1 6.951 . . . . . . . 59 G HN . 16624 1 700 . 1 1 59 59 GLY HA2 H 1 3.931 . . . . . . . 59 G HA1 . 16624 1 701 . 1 1 59 59 GLY HA3 H 1 3.839 . . . . . . . 59 G HA2 . 16624 1 702 . 1 1 59 59 GLY C C 13 174.735 . . . . . . . 59 G C . 16624 1 703 . 1 1 59 59 GLY CA C 13 47.038 . . . . . . . 59 G CA . 16624 1 704 . 1 1 59 59 GLY N N 15 107.441 . . . . . . . 59 G N . 16624 1 705 . 1 1 60 60 LEU H H 1 8.076 . . . . . . . 60 L HN . 16624 1 706 . 1 1 60 60 LEU HA H 1 4.256 . . . . . . . 60 L HA . 16624 1 707 . 1 1 60 60 LEU HB2 H 1 1.375 . . . . . . . 60 L HB1 . 16624 1 708 . 1 1 60 60 LEU HB3 H 1 0.930 . . . . . . . 60 L HB2 . 16624 1 709 . 1 1 60 60 LEU HD11 H 1 0.447 . . . . . . . 60 L HD11 . 16624 1 710 . 1 1 60 60 LEU HD12 H 1 0.447 . . . . . . . 60 L HD12 . 16624 1 711 . 1 1 60 60 LEU HD13 H 1 0.447 . . . . . . . 60 L HD13 . 16624 1 712 . 1 1 60 60 LEU HD21 H 1 0.617 . . . . . . . 60 L HD21 . 16624 1 713 . 1 1 60 60 LEU HD22 H 1 0.617 . . . . . . . 60 L HD22 . 16624 1 714 . 1 1 60 60 LEU HD23 H 1 0.617 . . . . . . . 60 L HD23 . 16624 1 715 . 1 1 60 60 LEU HG H 1 1.476 . . . . . . . 60 L HG . 16624 1 716 . 1 1 60 60 LEU C C 13 176.001 . . . . . . . 60 L C . 16624 1 717 . 1 1 60 60 LEU CA C 13 54.224 . . . . . . . 60 L CA . 16624 1 718 . 1 1 60 60 LEU CB C 13 42.294 . . . . . . . 60 L CB . 16624 1 719 . 1 1 60 60 LEU CD1 C 13 25.878 . . . . . . . 60 L CD1 . 16624 1 720 . 1 1 60 60 LEU CD2 C 13 23.081 . . . . . . . 60 L CD2 . 16624 1 721 . 1 1 60 60 LEU CG C 13 24.605 . . . . . . . 60 L CG . 16624 1 722 . 1 1 60 60 LEU N N 15 119.714 . . . . . . . 60 L N . 16624 1 723 . 1 1 61 61 ASP H H 1 8.601 . . . . . . . 61 D HN . 16624 1 724 . 1 1 61 61 ASP HA H 1 4.703 . . . . . . . 61 D HA . 16624 1 725 . 1 1 61 61 ASP HB2 H 1 2.823 . . . . . . . 61 D HB1 . 16624 1 726 . 1 1 61 61 ASP HB3 H 1 2.491 . . . . . . . 61 D HB2 . 16624 1 727 . 1 1 61 61 ASP C C 13 175.364 . . . . . . . 61 D C . 16624 1 728 . 1 1 61 61 ASP CA C 13 52.953 . . . . . . . 61 D CA . 16624 1 729 . 1 1 61 61 ASP CB C 13 40.012 . . . . . . . 61 D CB . 16624 1 730 . 1 1 61 61 ASP N N 15 123.399 . . . . . . . 61 D N . 16624 1 731 . 1 1 62 62 LEU H H 1 7.820 . . . . . . . 62 L HN . 16624 1 732 . 1 1 62 62 LEU HA H 1 4.377 . . . . . . . 62 L HA . 16624 1 733 . 1 1 62 62 LEU HB2 H 1 1.419 . . . . . . . 62 L HB1 . 16624 1 734 . 1 1 62 62 LEU HB3 H 1 1.362 . . . . . . . 62 L HB2 . 16624 1 735 . 1 1 62 62 LEU HD11 H 1 0.421 . . . . . . . 62 L HD11 . 16624 1 736 . 1 1 62 62 LEU HD12 H 1 0.421 . . . . . . . 62 L HD12 . 16624 1 737 . 1 1 62 62 LEU HD13 H 1 0.421 . . . . . . . 62 L HD13 . 16624 1 738 . 1 1 62 62 LEU HD21 H 1 0.506 . . . . . . . 62 L HD21 . 16624 1 739 . 1 1 62 62 LEU HD22 H 1 0.506 . . . . . . . 62 L HD22 . 16624 1 740 . 1 1 62 62 LEU HD23 H 1 0.506 . . . . . . . 62 L HD23 . 16624 1 741 . 1 1 62 62 LEU C C 13 177.333 . . . . . . . 62 L C . 16624 1 742 . 1 1 62 62 LEU CA C 13 53.949 . . . . . . . 62 L CA . 16624 1 743 . 1 1 62 62 LEU CB C 13 42.677 . . . . . . . 62 L CB . 16624 1 744 . 1 1 62 62 LEU CD1 C 13 26.174 . . . . . . . 62 L CD1 . 16624 1 745 . 1 1 62 62 LEU CD2 C 13 23.085 . . . . . . . 62 L CD2 . 16624 1 746 . 1 1 62 62 LEU N N 15 123.649 . . . . . . . 62 L N . 16624 1 747 . 1 1 63 63 GLY H H 1 8.582 . . . . . . . 63 G HN . 16624 1 748 . 1 1 63 63 GLY HA2 H 1 4.284 . . . . . . . 63 G HA1 . 16624 1 749 . 1 1 63 63 GLY HA3 H 1 4.136 . . . . . . . 63 G HA2 . 16624 1 750 . 1 1 63 63 GLY C C 13 177.337 . . . . . . . 63 G C . 16624 1 751 . 1 1 63 63 GLY CA C 13 44.660 . . . . . . . 63 G CA . 16624 1 752 . 1 1 63 63 GLY N N 15 109.557 . . . . . . . 63 G N . 16624 1 753 . 1 1 64 64 PRO HA H 1 4.372 . . . . . . . 64 P HA . 16624 1 754 . 1 1 64 64 PRO HB2 H 1 2.304 . . . . . . . 64 P HB1 . 16624 1 755 . 1 1 64 64 PRO HB3 H 1 2.013 . . . . . . . 64 P HB2 . 16624 1 756 . 1 1 64 64 PRO HD2 H 1 3.798 . . . . . . . 64 P HD1 . 16624 1 757 . 1 1 64 64 PRO HD3 H 1 3.673 . . . . . . . 64 P HD2 . 16624 1 758 . 1 1 64 64 PRO HG2 H 1 2.087 . . . . . . . 64 P HG1 . 16624 1 759 . 1 1 64 64 PRO HG3 H 1 2.036 . . . . . . . 64 P HG2 . 16624 1 760 . 1 1 64 64 PRO C C 13 177.620 . . . . . . . 64 P C . 16624 1 761 . 1 1 64 64 PRO CA C 13 64.568 . . . . . . . 64 P CA . 16624 1 762 . 1 1 64 64 PRO CB C 13 32.039 . . . . . . . 64 P CB . 16624 1 763 . 1 1 64 64 PRO CD C 13 49.766 . . . . . . . 64 P CD . 16624 1 764 . 1 1 64 64 PRO CG C 13 27.259 . . . . . . . 64 P CG . 16624 1 765 . 1 1 65 65 GLU H H 1 8.748 . . . . . . . 65 E HN . 16624 1 766 . 1 1 65 65 GLU HA H 1 4.350 . . . . . . . 65 E HA . 16624 1 767 . 1 1 65 65 GLU HB2 H 1 2.133 . . . . . . . 65 E HB1 . 16624 1 768 . 1 1 65 65 GLU HB3 H 1 1.915 . . . . . . . 65 E HB2 . 16624 1 769 . 1 1 65 65 GLU HG2 H 1 2.238 . . . . . . . 65 E HG# . 16624 1 770 . 1 1 65 65 GLU HG3 H 1 2.238 . . . . . . . 65 E HG# . 16624 1 771 . 1 1 65 65 GLU C C 13 176.074 . . . . . . . 65 E C . 16624 1 772 . 1 1 65 65 GLU CA C 13 56.056 . . . . . . . 65 E CA . 16624 1 773 . 1 1 65 65 GLU CB C 13 29.228 . . . . . . . 65 E CB . 16624 1 774 . 1 1 65 65 GLU CG C 13 36.098 . . . . . . . 65 E CG . 16624 1 775 . 1 1 65 65 GLU N N 15 117.178 . . . . . . . 65 E N . 16624 1 776 . 1 1 66 66 PHE H H 1 7.442 . . . . . . . 66 F HN . 16624 1 777 . 1 1 66 66 PHE HA H 1 4.222 . . . . . . . 66 F HA . 16624 1 778 . 1 1 66 66 PHE HB2 H 1 3.118 . . . . . . . 66 F HB1 . 16624 1 779 . 1 1 66 66 PHE HB3 H 1 2.698 . . . . . . . 66 F HB2 . 16624 1 780 . 1 1 66 66 PHE HD1 H 1 7.020 . . . . . . . 66 F HD# . 16624 1 781 . 1 1 66 66 PHE HD2 H 1 7.020 . . . . . . . 66 F HD# . 16624 1 782 . 1 1 66 66 PHE HE1 H 1 6.762 . . . . . . . 66 F HE# . 16624 1 783 . 1 1 66 66 PHE HE2 H 1 6.762 . . . . . . . 66 F HE# . 16624 1 784 . 1 1 66 66 PHE C C 13 176.611 . . . . . . . 66 F C . 16624 1 785 . 1 1 66 66 PHE CA C 13 59.372 . . . . . . . 66 F CA . 16624 1 786 . 1 1 66 66 PHE CB C 13 39.776 . . . . . . . 66 F CB . 16624 1 787 . 1 1 66 66 PHE CD1 C 13 131.829 . . . . . . . 66 F CD* . 16624 1 788 . 1 1 66 66 PHE CD2 C 13 131.829 . . . . . . . 66 F CD* . 16624 1 789 . 1 1 66 66 PHE CE1 C 13 130.252 . . . . . . . 66 F CE* . 16624 1 790 . 1 1 66 66 PHE CE2 C 13 130.252 . . . . . . . 66 F CE* . 16624 1 791 . 1 1 66 66 PHE N N 15 121.922 . . . . . . . 66 F N . 16624 1 792 . 1 1 67 67 SER H H 1 8.122 . . . . . . . 67 S HN . 16624 1 793 . 1 1 67 67 SER HA H 1 4.187 . . . . . . . 67 S HA . 16624 1 794 . 1 1 67 67 SER HB2 H 1 3.675 . . . . . . . 67 S HB1 . 16624 1 795 . 1 1 67 67 SER HB3 H 1 3.417 . . . . . . . 67 S HB2 . 16624 1 796 . 1 1 67 67 SER C C 13 173.898 . . . . . . . 67 S C . 16624 1 797 . 1 1 67 67 SER CA C 13 55.788 . . . . . . . 67 S CA . 16624 1 798 . 1 1 67 67 SER CB C 13 63.751 . . . . . . . 67 S CB . 16624 1 799 . 1 1 67 67 SER N N 15 123.246 . . . . . . . 67 S N . 16624 1 800 . 1 1 68 68 LEU H H 1 8.499 . . . . . . . 68 L HN . 16624 1 801 . 1 1 68 68 LEU HA H 1 3.589 . . . . . . . 68 L HA . 16624 1 802 . 1 1 68 68 LEU HB2 H 1 1.362 . . . . . . . 68 L HB1 . 16624 1 803 . 1 1 68 68 LEU HB3 H 1 1.033 . . . . . . . 68 L HB2 . 16624 1 804 . 1 1 68 68 LEU HD11 H 1 0.253 . . . . . . . 68 L HD11 . 16624 1 805 . 1 1 68 68 LEU HD12 H 1 0.253 . . . . . . . 68 L HD12 . 16624 1 806 . 1 1 68 68 LEU HD13 H 1 0.253 . . . . . . . 68 L HD13 . 16624 1 807 . 1 1 68 68 LEU HD21 H 1 0.519 . . . . . . . 68 L HD21 . 16624 1 808 . 1 1 68 68 LEU HD22 H 1 0.519 . . . . . . . 68 L HD22 . 16624 1 809 . 1 1 68 68 LEU HD23 H 1 0.519 . . . . . . . 68 L HD23 . 16624 1 810 . 1 1 68 68 LEU HG H 1 1.152 . . . . . . . 68 L HG . 16624 1 811 . 1 1 68 68 LEU C C 13 175.612 . . . . . . . 68 L C . 16624 1 812 . 1 1 68 68 LEU CA C 13 58.131 . . . . . . . 68 L CA . 16624 1 813 . 1 1 68 68 LEU CB C 13 41.278 . . . . . . . 68 L CB . 16624 1 814 . 1 1 68 68 LEU CD1 C 13 24.279 . . . . . . . 68 L CD1 . 16624 1 815 . 1 1 68 68 LEU CD2 C 13 25.497 . . . . . . . 68 L CD2 . 16624 1 816 . 1 1 68 68 LEU CG C 13 26.349 . . . . . . . 68 L CG . 16624 1 817 . 1 1 68 68 LEU N N 15 128.968 . . . . . . . 68 L N . 16624 1 818 . 1 1 69 69 PHE H H 1 7.768 . . . . . . . 69 F HN . 16624 1 819 . 1 1 69 69 PHE HA H 1 4.380 . . . . . . . 69 F HA . 16624 1 820 . 1 1 69 69 PHE HB2 H 1 2.966 . . . . . . . 69 F HB1 . 16624 1 821 . 1 1 69 69 PHE HB3 H 1 2.841 . . . . . . . 69 F HB2 . 16624 1 822 . 1 1 69 69 PHE HD1 H 1 7.043 . . . . . . . 69 F HD# . 16624 1 823 . 1 1 69 69 PHE HD2 H 1 7.043 . . . . . . . 69 F HD# . 16624 1 824 . 1 1 69 69 PHE HE1 H 1 7.134 . . . . . . . 69 F HE# . 16624 1 825 . 1 1 69 69 PHE HE2 H 1 7.134 . . . . . . . 69 F HE# . 16624 1 826 . 1 1 69 69 PHE C C 13 175.393 . . . . . . . 69 F C . 16624 1 827 . 1 1 69 69 PHE CA C 13 57.879 . . . . . . . 69 F CA . 16624 1 828 . 1 1 69 69 PHE CB C 13 38.951 . . . . . . . 69 F CB . 16624 1 829 . 1 1 69 69 PHE CD1 C 13 130.417 . . . . . . . 69 F CD* . 16624 1 830 . 1 1 69 69 PHE CD2 C 13 130.417 . . . . . . . 69 F CD* . 16624 1 831 . 1 1 69 69 PHE CE1 C 13 130.395 . . . . . . . 69 F CE* . 16624 1 832 . 1 1 69 69 PHE CE2 C 13 130.395 . . . . . . . 69 F CE* . 16624 1 833 . 1 1 69 69 PHE N N 15 111.826 . . . . . . . 69 F N . 16624 1 834 . 1 1 70 70 ILE H H 1 6.958 . . . . . . . 70 I HN . 16624 1 835 . 1 1 70 70 ILE HA H 1 3.875 . . . . . . . 70 I HA . 16624 1 836 . 1 1 70 70 ILE HB H 1 1.526 . . . . . . . 70 I HB . 16624 1 837 . 1 1 70 70 ILE HD11 H 1 0.671 . . . . . . . 70 I HD11 . 16624 1 838 . 1 1 70 70 ILE HD12 H 1 0.671 . . . . . . . 70 I HD12 . 16624 1 839 . 1 1 70 70 ILE HD13 H 1 0.671 . . . . . . . 70 I HD13 . 16624 1 840 . 1 1 70 70 ILE HG12 H 1 1.179 . . . . . . . 70 I HG11 . 16624 1 841 . 1 1 70 70 ILE HG13 H 1 0.838 . . . . . . . 70 I HG12 . 16624 1 842 . 1 1 70 70 ILE HG21 H 1 0.691 . . . . . . . 70 I HG21 . 16624 1 843 . 1 1 70 70 ILE HG22 H 1 0.691 . . . . . . . 70 I HG22 . 16624 1 844 . 1 1 70 70 ILE HG23 H 1 0.691 . . . . . . . 70 I HG23 . 16624 1 845 . 1 1 70 70 ILE C C 13 176.238 . . . . . . . 70 I C . 16624 1 846 . 1 1 70 70 ILE CA C 13 61.680 . . . . . . . 70 I CA . 16624 1 847 . 1 1 70 70 ILE CB C 13 39.461 . . . . . . . 70 I CB . 16624 1 848 . 1 1 70 70 ILE CD1 C 13 11.928 . . . . . . . 70 I CD1 . 16624 1 849 . 1 1 70 70 ILE CG1 C 13 27.041 . . . . . . . 70 I CG1 . 16624 1 850 . 1 1 70 70 ILE CG2 C 13 16.981 . . . . . . . 70 I CG2 . 16624 1 851 . 1 1 70 70 ILE N N 15 117.724 . . . . . . . 70 I N . 16624 1 852 . 1 1 71 71 ASP H H 1 8.205 . . . . . . . 71 D HN . 16624 1 853 . 1 1 71 71 ASP HA H 1 4.395 . . . . . . . 71 D HA . 16624 1 854 . 1 1 71 71 ASP HB2 H 1 2.463 . . . . . . . 71 D HB1 . 16624 1 855 . 1 1 71 71 ASP HB3 H 1 2.110 . . . . . . . 71 D HB2 . 16624 1 856 . 1 1 71 71 ASP C C 13 177.034 . . . . . . . 71 D C . 16624 1 857 . 1 1 71 71 ASP CA C 13 57.255 . . . . . . . 71 D CA . 16624 1 858 . 1 1 71 71 ASP CB C 13 42.073 . . . . . . . 71 D CB . 16624 1 859 . 1 1 71 71 ASP N N 15 118.281 . . . . . . . 71 D N . 16624 1 860 . 1 1 72 72 CYS H H 1 7.744 . . . . . . . 72 C HN . 16624 1 861 . 1 1 72 72 CYS HA H 1 4.709 . . . . . . . 72 C HA . 16624 1 862 . 1 1 72 72 CYS HB2 H 1 2.862 . . . . . . . 72 C HB# . 16624 1 863 . 1 1 72 72 CYS HB3 H 1 2.862 . . . . . . . 72 C HB# . 16624 1 864 . 1 1 72 72 CYS C C 13 173.102 . . . . . . . 72 C C . 16624 1 865 . 1 1 72 72 CYS CA C 13 56.672 . . . . . . . 72 C CA . 16624 1 866 . 1 1 72 72 CYS CB C 13 29.479 . . . . . . . 72 C CB . 16624 1 867 . 1 1 72 72 CYS N N 15 117.043 . . . . . . . 72 C N . 16624 1 868 . 1 1 73 73 THR H H 1 8.375 . . . . . . . 73 T HN . 16624 1 869 . 1 1 73 73 THR HA H 1 4.352 . . . . . . . 73 T HA . 16624 1 870 . 1 1 73 73 THR HB H 1 4.347 . . . . . . . 73 T HB . 16624 1 871 . 1 1 73 73 THR HG21 H 1 1.192 . . . . . . . 73 T HG21 . 16624 1 872 . 1 1 73 73 THR HG22 H 1 1.192 . . . . . . . 73 T HG22 . 16624 1 873 . 1 1 73 73 THR HG23 H 1 1.192 . . . . . . . 73 T HG23 . 16624 1 874 . 1 1 73 73 THR C C 13 175.946 . . . . . . . 73 T C . 16624 1 875 . 1 1 73 73 THR CA C 13 64.353 . . . . . . . 73 T CA . 16624 1 876 . 1 1 73 73 THR CB C 13 69.739 . . . . . . . 73 T CB . 16624 1 877 . 1 1 73 73 THR CG2 C 13 22.685 . . . . . . . 73 T CG2 . 16624 1 878 . 1 1 73 73 THR N N 15 110.103 . . . . . . . 73 T N . 16624 1 879 . 1 1 74 74 THR H H 1 7.096 . . . . . . . 74 T HN . 16624 1 880 . 1 1 74 74 THR HA H 1 5.029 . . . . . . . 74 T HA . 16624 1 881 . 1 1 74 74 THR HB H 1 4.365 . . . . . . . 74 T HB . 16624 1 882 . 1 1 74 74 THR HG21 H 1 1.092 . . . . . . . 74 T HG21 . 16624 1 883 . 1 1 74 74 THR HG22 H 1 1.092 . . . . . . . 74 T HG22 . 16624 1 884 . 1 1 74 74 THR HG23 H 1 1.092 . . . . . . . 74 T HG23 . 16624 1 885 . 1 1 74 74 THR C C 13 175.135 . . . . . . . 74 T C . 16624 1 886 . 1 1 74 74 THR CA C 13 57.857 . . . . . . . 74 T CA . 16624 1 887 . 1 1 74 74 THR CB C 13 74.069 . . . . . . . 74 T CB . 16624 1 888 . 1 1 74 74 THR CG2 C 13 21.503 . . . . . . . 74 T CG2 . 16624 1 889 . 1 1 74 74 THR N N 15 107.673 . . . . . . . 74 T N . 16624 1 890 . 1 1 75 75 VAL H H 1 7.636 . . . . . . . 75 V HN . 16624 1 891 . 1 1 75 75 VAL HA H 1 3.557 . . . . . . . 75 V HA . 16624 1 892 . 1 1 75 75 VAL HB H 1 2.457 . . . . . . . 75 V HB . 16624 1 893 . 1 1 75 75 VAL HG11 H 1 0.734 . . . . . . . 75 V HG11 . 16624 1 894 . 1 1 75 75 VAL HG12 H 1 0.734 . . . . . . . 75 V HG12 . 16624 1 895 . 1 1 75 75 VAL HG13 H 1 0.734 . . . . . . . 75 V HG13 . 16624 1 896 . 1 1 75 75 VAL HG21 H 1 0.920 . . . . . . . 75 V HG21 . 16624 1 897 . 1 1 75 75 VAL HG22 H 1 0.920 . . . . . . . 75 V HG22 . 16624 1 898 . 1 1 75 75 VAL HG23 H 1 0.920 . . . . . . . 75 V HG23 . 16624 1 899 . 1 1 75 75 VAL C C 13 177.888 . . . . . . . 75 V C . 16624 1 900 . 1 1 75 75 VAL CA C 13 67.123 . . . . . . . 75 V CA . 16624 1 901 . 1 1 75 75 VAL CB C 13 31.283 . . . . . . . 75 V CB . 16624 1 902 . 1 1 75 75 VAL CG1 C 13 24.594 . . . . . . . 75 V CG1 . 16624 1 903 . 1 1 75 75 VAL CG2 C 13 21.553 . . . . . . . 75 V CG2 . 16624 1 904 . 1 1 75 75 VAL N N 15 121.502 . . . . . . . 75 V N . 16624 1 905 . 1 1 76 76 ARG H H 1 8.873 . . . . . . . 76 R HN . 16624 1 906 . 1 1 76 76 ARG HA H 1 3.813 . . . . . . . 76 R HA . 16624 1 907 . 1 1 76 76 ARG HB2 H 1 1.888 . . . . . . . 76 R HB1 . 16624 1 908 . 1 1 76 76 ARG HB3 H 1 1.783 . . . . . . . 76 R HB2 . 16624 1 909 . 1 1 76 76 ARG HD2 H 1 3.312 . . . . . . . 76 R HD1 . 16624 1 910 . 1 1 76 76 ARG HD3 H 1 3.070 . . . . . . . 76 R HD2 . 16624 1 911 . 1 1 76 76 ARG HE H 1 7.376 . . . . . . . 76 R HE . 16624 1 912 . 1 1 76 76 ARG HG2 H 1 1.749 . . . . . . . 76 R HG1 . 16624 1 913 . 1 1 76 76 ARG HG3 H 1 1.505 . . . . . . . 76 R HG2 . 16624 1 914 . 1 1 76 76 ARG C C 13 177.120 . . . . . . . 76 R C . 16624 1 915 . 1 1 76 76 ARG CA C 13 59.104 . . . . . . . 76 R CA . 16624 1 916 . 1 1 76 76 ARG CB C 13 31.223 . . . . . . . 76 R CB . 16624 1 917 . 1 1 76 76 ARG CD C 13 43.519 . . . . . . . 76 R CD . 16624 1 918 . 1 1 76 76 ARG CG C 13 26.033 . . . . . . . 76 R CG . 16624 1 919 . 1 1 76 76 ARG N N 15 119.912 . . . . . . . 76 R N . 16624 1 920 . 1 1 76 76 ARG NE N 15 121.157 . . . . . . . 76 R NE . 16624 1 921 . 1 1 77 77 ALA H H 1 7.809 . . . . . . . 77 A HN . 16624 1 922 . 1 1 77 77 ALA HA H 1 4.323 . . . . . . . 77 A HA . 16624 1 923 . 1 1 77 77 ALA HB1 H 1 1.725 . . . . . . . 77 A HB1 . 16624 1 924 . 1 1 77 77 ALA HB2 H 1 1.725 . . . . . . . 77 A HB2 . 16624 1 925 . 1 1 77 77 ALA HB3 H 1 1.725 . . . . . . . 77 A HB3 . 16624 1 926 . 1 1 77 77 ALA C C 13 181.145 . . . . . . . 77 A C . 16624 1 927 . 1 1 77 77 ALA CA C 13 54.997 . . . . . . . 77 A CA . 16624 1 928 . 1 1 77 77 ALA CB C 13 18.946 . . . . . . . 77 A CB . 16624 1 929 . 1 1 77 77 ALA N N 15 119.929 . . . . . . . 77 A N . 16624 1 930 . 1 1 78 78 LEU H H 1 8.318 . . . . . . . 78 L HN . 16624 1 931 . 1 1 78 78 LEU HA H 1 4.684 . . . . . . . 78 L HA . 16624 1 932 . 1 1 78 78 LEU HB2 H 1 2.584 . . . . . . . 78 L HB1 . 16624 1 933 . 1 1 78 78 LEU HB3 H 1 1.708 . . . . . . . 78 L HB2 . 16624 1 934 . 1 1 78 78 LEU HD11 H 1 1.087 . . . . . . . 78 L HD11 . 16624 1 935 . 1 1 78 78 LEU HD12 H 1 1.087 . . . . . . . 78 L HD12 . 16624 1 936 . 1 1 78 78 LEU HD13 H 1 1.087 . . . . . . . 78 L HD13 . 16624 1 937 . 1 1 78 78 LEU HD21 H 1 1.117 . . . . . . . 78 L HD21 . 16624 1 938 . 1 1 78 78 LEU HD22 H 1 1.117 . . . . . . . 78 L HD22 . 16624 1 939 . 1 1 78 78 LEU HD23 H 1 1.117 . . . . . . . 78 L HD23 . 16624 1 940 . 1 1 78 78 LEU HG H 1 1.581 . . . . . . . 78 L HG . 16624 1 941 . 1 1 78 78 LEU C C 13 178.036 . . . . . . . 78 L C . 16624 1 942 . 1 1 78 78 LEU CA C 13 58.394 . . . . . . . 78 L CA . 16624 1 943 . 1 1 78 78 LEU CB C 13 42.110 . . . . . . . 78 L CB . 16624 1 944 . 1 1 78 78 LEU CD1 C 13 27.127 . . . . . . . 78 L CD1 . 16624 1 945 . 1 1 78 78 LEU CD2 C 13 24.161 . . . . . . . 78 L CD2 . 16624 1 946 . 1 1 78 78 LEU CG C 13 27.454 . . . . . . . 78 L CG . 16624 1 947 . 1 1 78 78 LEU N N 15 121.210 . . . . . . . 78 L N . 16624 1 948 . 1 1 79 79 LYS H H 1 8.698 . . . . . . . 79 K HN . 16624 1 949 . 1 1 79 79 LYS HA H 1 3.766 . . . . . . . 79 K HA . 16624 1 950 . 1 1 79 79 LYS HB2 H 1 2.016 . . . . . . . 79 K HB1 . 16624 1 951 . 1 1 79 79 LYS HB3 H 1 1.804 . . . . . . . 79 K HB2 . 16624 1 952 . 1 1 79 79 LYS HD2 H 1 1.644 . . . . . . . 79 K HD# . 16624 1 953 . 1 1 79 79 LYS HD3 H 1 1.644 . . . . . . . 79 K HD# . 16624 1 954 . 1 1 79 79 LYS HE2 H 1 2.849 . . . . . . . 79 K HE1 . 16624 1 955 . 1 1 79 79 LYS HE3 H 1 2.777 . . . . . . . 79 K HE2 . 16624 1 956 . 1 1 79 79 LYS HG2 H 1 1.816 . . . . . . . 79 K HG1 . 16624 1 957 . 1 1 79 79 LYS HG3 H 1 1.190 . . . . . . . 79 K HG2 . 16624 1 958 . 1 1 79 79 LYS C C 13 178.108 . . . . . . . 79 K C . 16624 1 959 . 1 1 79 79 LYS CA C 13 61.212 . . . . . . . 79 K CA . 16624 1 960 . 1 1 79 79 LYS CB C 13 32.778 . . . . . . . 79 K CB . 16624 1 961 . 1 1 79 79 LYS CD C 13 30.489 . . . . . . . 79 K CD . 16624 1 962 . 1 1 79 79 LYS CE C 13 42.062 . . . . . . . 79 K CE . 16624 1 963 . 1 1 79 79 LYS CG C 13 26.639 . . . . . . . 79 K CG . 16624 1 964 . 1 1 79 79 LYS N N 15 119.577 . . . . . . . 79 K N . 16624 1 965 . 1 1 80 80 ASP H H 1 8.708 . . . . . . . 80 D HN . 16624 1 966 . 1 1 80 80 ASP HA H 1 4.365 . . . . . . . 80 D HA . 16624 1 967 . 1 1 80 80 ASP HB2 H 1 2.782 . . . . . . . 80 D HB1 . 16624 1 968 . 1 1 80 80 ASP HB3 H 1 2.670 . . . . . . . 80 D HB2 . 16624 1 969 . 1 1 80 80 ASP C C 13 179.276 . . . . . . . 80 D C . 16624 1 970 . 1 1 80 80 ASP CA C 13 57.475 . . . . . . . 80 D CA . 16624 1 971 . 1 1 80 80 ASP CB C 13 40.151 . . . . . . . 80 D CB . 16624 1 972 . 1 1 80 80 ASP N N 15 118.180 . . . . . . . 80 D N . 16624 1 973 . 1 1 81 81 PHE H H 1 8.274 . . . . . . . 81 F HN . 16624 1 974 . 1 1 81 81 PHE HA H 1 4.286 . . . . . . . 81 F HA . 16624 1 975 . 1 1 81 81 PHE HB2 H 1 3.394 . . . . . . . 81 F HB# . 16624 1 976 . 1 1 81 81 PHE HB3 H 1 3.394 . . . . . . . 81 F HB# . 16624 1 977 . 1 1 81 81 PHE HD1 H 1 7.171 . . . . . . . 81 F HD# . 16624 1 978 . 1 1 81 81 PHE HD2 H 1 7.171 . . . . . . . 81 F HD# . 16624 1 979 . 1 1 81 81 PHE C C 13 177.607 . . . . . . . 81 F C . 16624 1 980 . 1 1 81 81 PHE CA C 13 60.894 . . . . . . . 81 F CA . 16624 1 981 . 1 1 81 81 PHE CB C 13 40.241 . . . . . . . 81 F CB . 16624 1 982 . 1 1 81 81 PHE CD1 C 13 130.934 . . . . . . . 81 F CD* . 16624 1 983 . 1 1 81 81 PHE CD2 C 13 130.934 . . . . . . . 81 F CD* . 16624 1 984 . 1 1 81 81 PHE N N 15 121.598 . . . . . . . 81 F N . 16624 1 985 . 1 1 82 82 MET H H 1 8.337 . . . . . . . 82 M HN . 16624 1 986 . 1 1 82 82 MET HA H 1 4.095 . . . . . . . 82 M HA . 16624 1 987 . 1 1 82 82 MET HB2 H 1 2.261 . . . . . . . 82 M HB1 . 16624 1 988 . 1 1 82 82 MET HB3 H 1 1.682 . . . . . . . 82 M HB2 . 16624 1 989 . 1 1 82 82 MET HE1 H 1 1.458 . . . . . . . 82 M HE1 . 16624 1 990 . 1 1 82 82 MET HE2 H 1 1.458 . . . . . . . 82 M HE2 . 16624 1 991 . 1 1 82 82 MET HE3 H 1 1.458 . . . . . . . 82 M HE3 . 16624 1 992 . 1 1 82 82 MET HG2 H 1 2.783 . . . . . . . 82 M HG1 . 16624 1 993 . 1 1 82 82 MET HG3 H 1 2.490 . . . . . . . 82 M HG2 . 16624 1 994 . 1 1 82 82 MET C C 13 177.849 . . . . . . . 82 M C . 16624 1 995 . 1 1 82 82 MET CA C 13 56.934 . . . . . . . 82 M CA . 16624 1 996 . 1 1 82 82 MET CB C 13 32.214 . . . . . . . 82 M CB . 16624 1 997 . 1 1 82 82 MET CE C 13 18.116 . . . . . . . 82 M CE . 16624 1 998 . 1 1 82 82 MET CG C 13 33.761 . . . . . . . 82 M CG . 16624 1 999 . 1 1 82 82 MET N N 15 116.622 . . . . . . . 82 M N . 16624 1 1000 . 1 1 83 83 LEU H H 1 8.502 . . . . . . . 83 L HN . 16624 1 1001 . 1 1 83 83 LEU HA H 1 4.223 . . . . . . . 83 L HA . 16624 1 1002 . 1 1 83 83 LEU HB2 H 1 1.893 . . . . . . . 83 L HB1 . 16624 1 1003 . 1 1 83 83 LEU HB3 H 1 1.523 . . . . . . . 83 L HB2 . 16624 1 1004 . 1 1 83 83 LEU HD11 H 1 0.814 . . . . . . . 83 L HD11 . 16624 1 1005 . 1 1 83 83 LEU HD12 H 1 0.814 . . . . . . . 83 L HD12 . 16624 1 1006 . 1 1 83 83 LEU HD13 H 1 0.814 . . . . . . . 83 L HD13 . 16624 1 1007 . 1 1 83 83 LEU HD21 H 1 0.846 . . . . . . . 83 L HD21 . 16624 1 1008 . 1 1 83 83 LEU HD22 H 1 0.846 . . . . . . . 83 L HD22 . 16624 1 1009 . 1 1 83 83 LEU HD23 H 1 0.846 . . . . . . . 83 L HD23 . 16624 1 1010 . 1 1 83 83 LEU HG H 1 1.756 . . . . . . . 83 L HG . 16624 1 1011 . 1 1 83 83 LEU C C 13 178.826 . . . . . . . 83 L C . 16624 1 1012 . 1 1 83 83 LEU CA C 13 56.368 . . . . . . . 83 L CA . 16624 1 1013 . 1 1 83 83 LEU CB C 13 42.619 . . . . . . . 83 L CB . 16624 1 1014 . 1 1 83 83 LEU CD1 C 13 22.460 . . . . . . . 83 L CD1 . 16624 1 1015 . 1 1 83 83 LEU CD2 C 13 25.206 . . . . . . . 83 L CD2 . 16624 1 1016 . 1 1 83 83 LEU CG C 13 26.834 . . . . . . . 83 L CG . 16624 1 1017 . 1 1 83 83 LEU N N 15 118.175 . . . . . . . 83 L N . 16624 1 1018 . 1 1 84 84 GLY H H 1 7.707 . . . . . . . 84 G HN . 16624 1 1019 . 1 1 84 84 GLY HA2 H 1 3.910 . . . . . . . 84 G HA# . 16624 1 1020 . 1 1 84 84 GLY HA3 H 1 3.910 . . . . . . . 84 G HA# . 16624 1 1021 . 1 1 84 84 GLY C C 13 173.891 . . . . . . . 84 G C . 16624 1 1022 . 1 1 84 84 GLY CA C 13 45.697 . . . . . . . 84 G CA . 16624 1 1023 . 1 1 84 84 GLY N N 15 107.162 . . . . . . . 84 G N . 16624 1 1024 . 1 1 85 85 SER H H 1 8.133 . . . . . . . 85 S HN . 16624 1 1025 . 1 1 85 85 SER HA H 1 4.410 . . . . . . . 85 S HA . 16624 1 1026 . 1 1 85 85 SER HB2 H 1 3.831 . . . . . . . 85 S HB1 . 16624 1 1027 . 1 1 85 85 SER HB3 H 1 3.776 . . . . . . . 85 S HB2 . 16624 1 1028 . 1 1 85 85 SER C C 13 175.071 . . . . . . . 85 S C . 16624 1 1029 . 1 1 85 85 SER CA C 13 58.356 . . . . . . . 85 S CA . 16624 1 1030 . 1 1 85 85 SER CB C 13 64.074 . . . . . . . 85 S CB . 16624 1 1031 . 1 1 85 85 SER N N 15 114.691 . . . . . . . 85 S N . 16624 1 1032 . 1 1 86 86 GLY H H 1 8.404 . . . . . . . 86 G HN . 16624 1 1033 . 1 1 86 86 GLY HA2 H 1 3.945 . . . . . . . 86 G HA# . 16624 1 1034 . 1 1 86 86 GLY HA3 H 1 3.945 . . . . . . . 86 G HA# . 16624 1 1035 . 1 1 86 86 GLY C C 13 173.835 . . . . . . . 86 G C . 16624 1 1036 . 1 1 86 86 GLY CA C 13 45.393 . . . . . . . 86 G CA . 16624 1 1037 . 1 1 86 86 GLY N N 15 110.731 . . . . . . . 86 G N . 16624 1 1038 . 1 1 87 87 ASP H H 1 8.219 . . . . . . . 87 D HN . 16624 1 1039 . 1 1 87 87 ASP HA H 1 4.606 . . . . . . . 87 D HA . 16624 1 1040 . 1 1 87 87 ASP HB2 H 1 2.681 . . . . . . . 87 D HB1 . 16624 1 1041 . 1 1 87 87 ASP HB3 H 1 2.578 . . . . . . . 87 D HB2 . 16624 1 1042 . 1 1 87 87 ASP C C 13 175.861 . . . . . . . 87 D C . 16624 1 1043 . 1 1 87 87 ASP CA C 13 54.308 . . . . . . . 87 D CA . 16624 1 1044 . 1 1 87 87 ASP CB C 13 41.405 . . . . . . . 87 D CB . 16624 1 1045 . 1 1 87 87 ASP N N 15 120.512 . . . . . . . 87 D N . 16624 1 1046 . 1 1 88 88 ALA H H 1 8.273 . . . . . . . 88 A HN . 16624 1 1047 . 1 1 88 88 ALA HA H 1 4.341 . . . . . . . 88 A HA . 16624 1 1048 . 1 1 88 88 ALA HB1 H 1 1.381 . . . . . . . 88 A HB1 . 16624 1 1049 . 1 1 88 88 ALA HB2 H 1 1.381 . . . . . . . 88 A HB2 . 16624 1 1050 . 1 1 88 88 ALA HB3 H 1 1.381 . . . . . . . 88 A HB3 . 16624 1 1051 . 1 1 88 88 ALA C C 13 177.138 . . . . . . . 88 A C . 16624 1 1052 . 1 1 88 88 ALA CA C 13 52.479 . . . . . . . 88 A CA . 16624 1 1053 . 1 1 88 88 ALA CB C 13 19.420 . . . . . . . 88 A CB . 16624 1 1054 . 1 1 88 88 ALA N N 15 124.698 . . . . . . . 88 A N . 16624 1 1055 . 1 1 89 89 GLY H H 1 7.987 . . . . . . . 89 G HN . 16624 1 1056 . 1 1 89 89 GLY HA2 H 1 3.728 . . . . . . . 89 G HA# . 16624 1 1057 . 1 1 89 89 GLY HA3 H 1 3.728 . . . . . . . 89 G HA# . 16624 1 1058 . 1 1 89 89 GLY CA C 13 46.165 . . . . . . . 89 G CA . 16624 1 1059 . 1 1 89 89 GLY N N 15 114.352 . . . . . . . 89 G N . 16624 1 stop_ save_