data_52377 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52377 _Entry.Title ; NMR chemical shift assignment of odorant binding protein 44a from Drosophila bound to fatty acid C20:1 (8Z), eicosenoic acid ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-28 _Entry.Accession_date 2024-03-28 _Entry.Last_release_date 2024-03-28 _Entry.Original_release_date 2024-03-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Chemical shift assignments for apo OBP44a in complex with eicosenoic acid, C20:1(8Z). 1H, 15N and 13C Chemical shift assignments are reported for backbone atoms (H,N,Calpha, Halpha, CO) and Cbeta / Hbeta. ; _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Myriam Cotten . L. . . 52377 2 Mary Starich . R. . 0000-0002-8603-4628 52377 3 Yi He . . . . 52377 4 Jun Yin . . . . 52377 5 Quan Yuan . . . . 52377 6 Nico Tjandra . . . . 52377 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Laboratory of Molecular Biophysics, BBC/NHLBI/NIH' . 52377 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52377 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 363 52377 '15N chemical shifts' 120 52377 '1H chemical shifts' 475 52377 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-05-02 . original BMRB . 52377 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27724 'Odorant-binding protein OBP22' 52377 BMRB 30550 'Odorant-binding protein OBP22' 52377 BMRB 52374 'holo OBP44a in complex with 8Z eicosenoic acid' 52377 NCBI NP_001286186.1 'Odorant-binding protein 44a, isoform B [Drosophila melanogaster]' 52377 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52377 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR chemical shift assignment of odorant binding protein 44a from Drosophila in complex with eicosenoic acid ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Myriam Cotten . L. . . 52377 1 2 Mary Starich . R. . . 52377 1 3 Yi He . . . . 52377 1 4 Jun Yin . . . . 52377 1 5 Quan Yuan . . . . 52377 1 6 Nico Tjandra . . . . 52377 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'odorant binding protein, fatty acid binding protein, lipid interaction' 52377 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52377 _Assembly.ID 1 _Assembly.Name 'holo OBP44a in complex with 8Z eicosenoic acid' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14416.53 _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 'Protein 44a (OBP44a)' 1 $entity_1 . . yes native no no . . . 52377 1 2 'fatty acid' 2 $entity_2 . . no native no no . . . 52377 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . . . 52377 1 2 disulfide single . 1 . 1 CYS 89 89 SG . 1 . 1 CYS 109 109 SG . . . . . . . . . . . . 52377 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52377 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SDYKLRTAEDLQSARKECAA SSKVTEALIAKYKTFDYPDD DITRNYIQCIFVKFDLFDEA KGFKVENLVAQLGQGKEDKA ALKADIEKCADKNEQKSPAN EWAFRGFKCFLGKNLPLVQA AVQKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-125 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 125 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes NCBI NP_001286186.1 . 'Odorant-binding protein 44a, isoform B, [Drosophila melanogaster]' . . . . . . . . . . . . . . 52377 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'odorant binding protein, fly brain development' 52377 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 . SER . 52377 1 2 . ASP . 52377 1 3 . TYR . 52377 1 4 . LYS . 52377 1 5 . LEU . 52377 1 6 . ARG . 52377 1 7 . THR . 52377 1 8 . ALA . 52377 1 9 . GLU . 52377 1 10 . ASP . 52377 1 11 . LEU . 52377 1 12 . GLN . 52377 1 13 . SER . 52377 1 14 . ALA . 52377 1 15 . ARG . 52377 1 16 . LYS . 52377 1 17 . GLU . 52377 1 18 . CYS . 52377 1 19 . ALA . 52377 1 20 . ALA . 52377 1 21 . SER . 52377 1 22 . SER . 52377 1 23 . LYS . 52377 1 24 . VAL . 52377 1 25 . THR . 52377 1 26 . GLU . 52377 1 27 . ALA . 52377 1 28 . LEU . 52377 1 29 . ILE . 52377 1 30 . ALA . 52377 1 31 . LYS . 52377 1 32 . TYR . 52377 1 33 . LYS . 52377 1 34 . THR . 52377 1 35 . PHE . 52377 1 36 . ASP . 52377 1 37 . TYR . 52377 1 38 . PRO . 52377 1 39 . ASP . 52377 1 40 . ASP . 52377 1 41 . ASP . 52377 1 42 . ILE . 52377 1 43 . THR . 52377 1 44 . ARG . 52377 1 45 . ASN . 52377 1 46 . TYR . 52377 1 47 . ILE . 52377 1 48 . GLN . 52377 1 49 . CYS . 52377 1 50 . ILE . 52377 1 51 . PHE . 52377 1 52 . VAL . 52377 1 53 . LYS . 52377 1 54 . PHE . 52377 1 55 . ASP . 52377 1 56 . LEU . 52377 1 57 . PHE . 52377 1 58 . ASP . 52377 1 59 . GLU . 52377 1 60 . ALA . 52377 1 61 . LYS . 52377 1 62 . GLY . 52377 1 63 . PHE . 52377 1 64 . LYS . 52377 1 65 . VAL . 52377 1 66 . GLU . 52377 1 67 . ASN . 52377 1 68 . LEU . 52377 1 69 . VAL . 52377 1 70 . ALA . 52377 1 71 . GLN . 52377 1 72 . LEU . 52377 1 73 . GLY . 52377 1 74 . GLN . 52377 1 75 . GLY . 52377 1 76 . LYS . 52377 1 77 . GLU . 52377 1 78 . ASP . 52377 1 79 . LYS . 52377 1 80 . ALA . 52377 1 81 . ALA . 52377 1 82 . LEU . 52377 1 83 . LYS . 52377 1 84 . ALA . 52377 1 85 . ASP . 52377 1 86 . ILE . 52377 1 87 . GLU . 52377 1 88 . LYS . 52377 1 89 . CYS . 52377 1 90 . ALA . 52377 1 91 . ASP . 52377 1 92 . LYS . 52377 1 93 . ASN . 52377 1 94 . GLU . 52377 1 95 . GLN . 52377 1 96 . LYS . 52377 1 97 . SER . 52377 1 98 . PRO . 52377 1 99 . ALA . 52377 1 100 . ASN . 52377 1 101 . GLU . 52377 1 102 . TRP . 52377 1 103 . ALA . 52377 1 104 . PHE . 52377 1 105 . ARG . 52377 1 106 . GLY . 52377 1 107 . PHE . 52377 1 108 . LYS . 52377 1 109 . CYS . 52377 1 110 . PHE . 52377 1 111 . LEU . 52377 1 112 . GLY . 52377 1 113 . LYS . 52377 1 114 . ASN . 52377 1 115 . LEU . 52377 1 116 . PRO . 52377 1 117 . LEU . 52377 1 118 . VAL . 52377 1 119 . GLN . 52377 1 120 . ALA . 52377 1 121 . ALA . 52377 1 122 . VAL . 52377 1 123 . GLN . 52377 1 124 . LYS . 52377 1 125 . ASN . 52377 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 . SER 1 1 52377 1 . ASP 2 2 52377 1 . TYR 3 3 52377 1 . LYS 4 4 52377 1 . LEU 5 5 52377 1 . ARG 6 6 52377 1 . THR 7 7 52377 1 . ALA 8 8 52377 1 . GLU 9 9 52377 1 . ASP 10 10 52377 1 . LEU 11 11 52377 1 . GLN 12 12 52377 1 . SER 13 13 52377 1 . ALA 14 14 52377 1 . ARG 15 15 52377 1 . LYS 16 16 52377 1 . GLU 17 17 52377 1 . CYS 18 18 52377 1 . ALA 19 19 52377 1 . ALA 20 20 52377 1 . SER 21 21 52377 1 . SER 22 22 52377 1 . LYS 23 23 52377 1 . VAL 24 24 52377 1 . THR 25 25 52377 1 . GLU 26 26 52377 1 . ALA 27 27 52377 1 . LEU 28 28 52377 1 . ILE 29 29 52377 1 . ALA 30 30 52377 1 . LYS 31 31 52377 1 . TYR 32 32 52377 1 . LYS 33 33 52377 1 . THR 34 34 52377 1 . PHE 35 35 52377 1 . ASP 36 36 52377 1 . TYR 37 37 52377 1 . PRO 38 38 52377 1 . ASP 39 39 52377 1 . ASP 40 40 52377 1 . ASP 41 41 52377 1 . ILE 42 42 52377 1 . THR 43 43 52377 1 . ARG 44 44 52377 1 . ASN 45 45 52377 1 . TYR 46 46 52377 1 . ILE 47 47 52377 1 . GLN 48 48 52377 1 . CYS 49 49 52377 1 . ILE 50 50 52377 1 . PHE 51 51 52377 1 . VAL 52 52 52377 1 . LYS 53 53 52377 1 . PHE 54 54 52377 1 . ASP 55 55 52377 1 . LEU 56 56 52377 1 . PHE 57 57 52377 1 . ASP 58 58 52377 1 . GLU 59 59 52377 1 . ALA 60 60 52377 1 . LYS 61 61 52377 1 . GLY 62 62 52377 1 . PHE 63 63 52377 1 . LYS 64 64 52377 1 . VAL 65 65 52377 1 . GLU 66 66 52377 1 . ASN 67 67 52377 1 . LEU 68 68 52377 1 . VAL 69 69 52377 1 . ALA 70 70 52377 1 . GLN 71 71 52377 1 . LEU 72 72 52377 1 . GLY 73 73 52377 1 . GLN 74 74 52377 1 . GLY 75 75 52377 1 . LYS 76 76 52377 1 . GLU 77 77 52377 1 . ASP 78 78 52377 1 . LYS 79 79 52377 1 . ALA 80 80 52377 1 . ALA 81 81 52377 1 . LEU 82 82 52377 1 . LYS 83 83 52377 1 . ALA 84 84 52377 1 . ASP 85 85 52377 1 . ILE 86 86 52377 1 . GLU 87 87 52377 1 . LYS 88 88 52377 1 . CYS 89 89 52377 1 . ALA 90 90 52377 1 . ASP 91 91 52377 1 . LYS 92 92 52377 1 . ASN 93 93 52377 1 . GLU 94 94 52377 1 . GLN 95 95 52377 1 . LYS 96 96 52377 1 . SER 97 97 52377 1 . PRO 98 98 52377 1 . ALA 99 99 52377 1 . ASN 100 100 52377 1 . GLU 101 101 52377 1 . TRP 102 102 52377 1 . ALA 103 103 52377 1 . PHE 104 104 52377 1 . ARG 105 105 52377 1 . GLY 106 106 52377 1 . PHE 107 107 52377 1 . LYS 108 108 52377 1 . CYS 109 109 52377 1 . PHE 110 110 52377 1 . LEU 111 111 52377 1 . GLY 112 112 52377 1 . LYS 113 113 52377 1 . ASN 114 114 52377 1 . LEU 115 115 52377 1 . PRO 116 116 52377 1 . LEU 117 117 52377 1 . VAL 118 118 52377 1 . GLN 119 119 52377 1 . ALA 120 120 52377 1 . ALA 121 121 52377 1 . VAL 122 122 52377 1 . GLN 123 123 52377 1 . LYS 124 124 52377 1 . ASN 125 125 52377 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52377 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'cis-unsaturated free fatty acid with a 20 carbon chain and one double bond at C8' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'odorant signal' 52377 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52377 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . OBP44a 'Chromosome 2R, NT_033778.4' 52377 1 2 2 $entity_2 . . 'multiple natural sources' . . . . . . . . . . . . . . . . . . . . . . 52377 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52377 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'SHuffle T7 C3029J' . . plasmid . . pJ414 . . . 52377 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 52377 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name 'Eicosenoic acid, C20:1(8Z)' _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _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 -1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C20H38O2 _Chem_comp.Formula_weight 310.5 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52377 _Sample.ID 1 _Sample.Name '15N-labeled OBP44a:8Z eiconesoic acid' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O, 20 mM potassium phosphate buffer, 1 mM EDTA, pH 6.62' _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 'Protein 44a (OBP44a)' '[U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 52377 1 2 'Eicosenoic acid C20:1(8Z)' 'natural abundance' . . . . . . 240 . . uM . . . . 52377 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52377 _Sample.ID 2 _Sample.Name '13C,15N-labeled OBP44a:8Z eicosenoic acid in 90% H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'Protein 44a (OBP44a)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52377 2 2 'Eicosenoic acid C20:1(8Z)' 'natural abundance' . . . . . . 480 . . uM . . . . 52377 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52377 _Sample.ID 3 _Sample.Name '13C,15N-labeled OBP44a:8Z eicosenoic acid in "100% D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '"100%" 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 'Protein 44a (OBP44a)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52377 3 2 'Eicosenoic acid C20:1(8Z)' 'natural abundance' . . . . . . 480 . . uM . . . . 52377 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52377 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298K, aqueous buffer' _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 6.62 . pH 52377 1 pressure 1 . atm 52377 1 temperature 298 . K 52377 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52377 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52377 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52377 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name cryo600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52377 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name neo900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52377 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 2 '2D 1H-13C HSQC' no no yes . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52377 1 3 '3D CBCACONH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 4 '3D HNCACB' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 5 '3D H(CCO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 6 '3D C(CO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 7 '3D HBHA(CO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 8 '3D HNCO' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52377 1 9 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52377 1 10 '3D 13C-separated NOESY' no no yes . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52377 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52377 _Computing_platform.ID 1 _Computing_platform.Name 'Linux Ubuntu 20.04LTS' _Computing_platform.Reference_ID . _Computing_platform.Site "Principal Investigator's laboratory" _Computing_platform.Site_reference_ID . _Computing_platform.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52377 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'holo OBP44a' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 13C-labeled 'methyl carbons' . . . . ppm 26.0 external direct 1 . . . . . 52377 1 H 1 water 'methyl protons' . . . . ppm 4.7729 internal direct 1 . . . . . 52377 1 N 15 water protons . . . . ppm 4.7729 internal indirect 0.1013291 . . . . . 52377 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52377 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'holo OBP44a complexed with 8Z eicosenoic acid' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52377 1 2 '2D 1H-13C HSQC' . . . 52377 1 3 '3D CBCACONH' . . . 52377 1 4 '3D HNCACB' . . . 52377 1 5 '3D H(CCO)NH' . . . 52377 1 6 '3D C(CO)NH' . . . 52377 1 7 '3D HBHA(CO)NH' . . . 52377 1 8 '3D HNCO' . . . 52377 1 9 '3D 15N-separated NOESY' . . . 52377 1 10 '3D 13C-separated NOESY' . . . 52377 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52377 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP HA H 1 4.6635 0.0001 . 1 . . . . . 2 ASP HA . 52377 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.7031 0.0 . 2 . . . . . 2 ASP HB2 . 52377 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.554 0.0011 . 2 . . . . . 2 ASP HB3 . 52377 1 4 . 1 . 1 2 2 ASP C C 13 175.317 0.0 . 1 . . . . . 2 ASP C . 52377 1 5 . 1 . 1 2 2 ASP CA C 13 54.341 0.049 . 1 . . . . . 2 ASP CA . 52377 1 6 . 1 . 1 2 2 ASP CB C 13 41.302 0.0179 . 1 . . . . . 2 ASP CB . 52377 1 7 . 1 . 1 3 3 TYR H H 1 8.2506 0.0119 . 1 . . . . . 3 TYR H . 52377 1 8 . 1 . 1 3 3 TYR HA H 1 4.2214 0.0005 . 1 . . . . . 3 TYR HA . 52377 1 9 . 1 . 1 3 3 TYR HB2 H 1 2.9351 0.0001 . 2 . . . . . 3 TYR HB2 . 52377 1 10 . 1 . 1 3 3 TYR HB3 H 1 2.4506 0.0009 . 2 . . . . . 3 TYR HB3 . 52377 1 11 . 1 . 1 3 3 TYR C C 13 174.526 0.0 . 1 . . . . . 3 TYR C . 52377 1 12 . 1 . 1 3 3 TYR CA C 13 58.8539 0.0755 . 1 . . . . . 3 TYR CA . 52377 1 13 . 1 . 1 3 3 TYR CB C 13 39.4704 0.011 . 1 . . . . . 3 TYR CB . 52377 1 14 . 1 . 1 3 3 TYR N N 15 122.965 0.1374 . 1 . . . . . 3 TYR N . 52377 1 15 . 1 . 1 4 4 LYS H H 1 7.4235 0.0303 . 1 . . . . . 4 LYS H . 52377 1 16 . 1 . 1 4 4 LYS HA H 1 4.0908 0.001 . 1 . . . . . 4 LYS HA . 52377 1 17 . 1 . 1 4 4 LYS HB2 H 1 1.3785 0.0006 . 1 . . . . . 4 LYS HB# . 52377 1 18 . 1 . 1 4 4 LYS HB3 H 1 1.3785 0.0006 . 1 . . . . . 4 LYS HB# . 52377 1 19 . 1 . 1 4 4 LYS C C 13 173.413 0.0 . 1 . . . . . 4 LYS C . 52377 1 20 . 1 . 1 4 4 LYS CA C 13 54.4742 0.0509 . 1 . . . . . 4 LYS CA . 52377 1 21 . 1 . 1 4 4 LYS CB C 13 32.4073 0.0408 . 1 . . . . . 4 LYS CB . 52377 1 22 . 1 . 1 4 4 LYS N N 15 130.0593 0.1841 . 1 . . . . . 4 LYS N . 52377 1 23 . 1 . 1 5 5 LEU H H 1 7.8479 0.0159 . 1 . . . . . 5 LEU H . 52377 1 24 . 1 . 1 5 5 LEU HA H 1 4.0176 0.0057 . 1 . . . . . 5 LEU HA . 52377 1 25 . 1 . 1 5 5 LEU HB2 H 1 1.5533 0.003 . 2 . . . . . 5 LEU HB2 . 52377 1 26 . 1 . 1 5 5 LEU HB3 H 1 1.3151 0.0026 . 2 . . . . . 5 LEU HB3 . 52377 1 27 . 1 . 1 5 5 LEU C C 13 177.565 0.0 . 1 . . . . . 5 LEU C . 52377 1 28 . 1 . 1 5 5 LEU CA C 13 56.1251 0.0829 . 1 . . . . . 5 LEU CA . 52377 1 29 . 1 . 1 5 5 LEU CB C 13 41.8425 0.0322 . 1 . . . . . 5 LEU CB . 52377 1 30 . 1 . 1 5 5 LEU N N 15 124.7267 0.0696 . 1 . . . . . 5 LEU N . 52377 1 31 . 1 . 1 6 6 ARG H H 1 9.1297 0.7949 . 1 . . . . . 6 ARG H . 52377 1 32 . 1 . 1 6 6 ARG HA H 1 4.513 0.004 . 1 . . . . . 6 ARG HA . 52377 1 33 . 1 . 1 6 6 ARG HB2 H 1 1.2011 0.0009 . 1 . . . . . 6 ARG HB# . 52377 1 34 . 1 . 1 6 6 ARG HB3 H 1 1.2011 0.0009 . 1 . . . . . 6 ARG HB# . 52377 1 35 . 1 . 1 6 6 ARG C C 13 178.238 0.0 . 1 . . . . . 6 ARG C . 52377 1 36 . 1 . 1 6 6 ARG CA C 13 54.134 0.0701 . 1 . . . . . 6 ARG CA . 52377 1 37 . 1 . 1 6 6 ARG CB C 13 32.7292 0.0212 . 1 . . . . . 6 ARG CB . 52377 1 38 . 1 . 1 6 6 ARG N N 15 123.9166 0.0 . 1 . . . . . 6 ARG N . 52377 1 39 . 1 . 1 7 7 THR H H 1 9.4836 0.0199 . 1 . . . . . 7 THR H . 52377 1 40 . 1 . 1 7 7 THR HA H 1 4.8196 0.0 . 1 . . . . . 7 THR HA . 52377 1 41 . 1 . 1 7 7 THR HB H 1 4.5332 0.0 . 1 . . . . . 7 THR HB . 52377 1 42 . 1 . 1 7 7 THR C C 13 176.116 0.0 . 1 . . . . . 7 THR C . 52377 1 43 . 1 . 1 7 7 THR CA C 13 60.3063 0.0241 . 1 . . . . . 7 THR CA . 52377 1 44 . 1 . 1 7 7 THR CB C 13 72.5579 0.0682 . 1 . . . . . 7 THR CB . 52377 1 45 . 1 . 1 7 7 THR N N 15 115.0247 0.5495 . 1 . . . . . 7 THR N . 52377 1 46 . 1 . 1 8 8 ALA H H 1 9.0687 0.7658 . 1 . . . . . 8 ALA H . 52377 1 47 . 1 . 1 8 8 ALA HA H 1 4.2363 0.0018 . 1 . . . . . 8 ALA HA . 52377 1 48 . 1 . 1 8 8 ALA HB1 H 1 1.5224 0.0218 . 1 . . . . . 8 ALA HB# . 52377 1 49 . 1 . 1 8 8 ALA HB2 H 1 1.5224 0.0218 . 1 . . . . . 8 ALA HB# . 52377 1 50 . 1 . 1 8 8 ALA HB3 H 1 1.5224 0.0218 . 1 . . . . . 8 ALA HB# . 52377 1 51 . 1 . 1 8 8 ALA C C 13 180.751 0.0 . 1 . . . . . 8 ALA C . 52377 1 52 . 1 . 1 8 8 ALA CA C 13 55.771 0.045 . 1 . . . . . 8 ALA CA . 52377 1 53 . 1 . 1 8 8 ALA CB C 13 18.222 0.0226 . 1 . . . . . 8 ALA CB . 52377 1 54 . 1 . 1 8 8 ALA N N 15 123.2578 0.0 . 1 . . . . . 8 ALA N . 52377 1 55 . 1 . 1 9 9 GLU H H 1 8.5092 0.0131 . 1 . . . . . 9 GLU H . 52377 1 56 . 1 . 1 9 9 GLU HA H 1 4.087 0.0007 . 1 . . . . . 9 GLU HA . 52377 1 57 . 1 . 1 9 9 GLU HB2 H 1 1.9684 0.0013 . 1 . . . . . 9 GLU HB# . 52377 1 58 . 1 . 1 9 9 GLU HB3 H 1 1.9684 0.0013 . 1 . . . . . 9 GLU HB# . 52377 1 59 . 1 . 1 9 9 GLU C C 13 179.271 0.0 . 1 . . . . . 9 GLU C . 52377 1 60 . 1 . 1 9 9 GLU CA C 13 60.0946 0.0822 . 1 . . . . . 9 GLU CA . 52377 1 61 . 1 . 1 9 9 GLU CB C 13 29.0807 0.0149 . 1 . . . . . 9 GLU CB . 52377 1 62 . 1 . 1 9 9 GLU N N 15 119.0222 0.0797 . 1 . . . . . 9 GLU N . 52377 1 63 . 1 . 1 10 10 ASP H H 1 7.6763 0.0528 . 1 . . . . . 10 ASP H . 52377 1 64 . 1 . 1 10 10 ASP HA H 1 4.4975 0.0003 . 1 . . . . . 10 ASP HA . 52377 1 65 . 1 . 1 10 10 ASP HB2 H 1 3.0268 0.0014 . 2 . . . . . 10 ASP HB2 . 52377 1 66 . 1 . 1 10 10 ASP HB3 H 1 2.5274 0.0008 . 2 . . . . . 10 ASP HB3 . 52377 1 67 . 1 . 1 10 10 ASP C C 13 179.848 0.0 . 1 . . . . . 10 ASP C . 52377 1 68 . 1 . 1 10 10 ASP CA C 13 57.8016 0.0651 . 1 . . . . . 10 ASP CA . 52377 1 69 . 1 . 1 10 10 ASP CB C 13 40.674 0.0215 . 1 . . . . . 10 ASP CB . 52377 1 70 . 1 . 1 10 10 ASP N N 15 120.2637 0.0479 . 1 . . . . . 10 ASP N . 52377 1 71 . 1 . 1 11 11 LEU H H 1 8.1765 0.0523 . 1 . . . . . 11 LEU H . 52377 1 72 . 1 . 1 11 11 LEU HA H 1 4.4214 0.0001 . 1 . . . . . 11 LEU HA . 52377 1 73 . 1 . 1 11 11 LEU HB2 H 1 2.2839 0.0005 . 2 . . . . . 11 LEU HB2 . 52377 1 74 . 1 . 1 11 11 LEU HB3 H 1 1.7161 0.0024 . 2 . . . . . 11 LEU HB3 . 52377 1 75 . 1 . 1 11 11 LEU C C 13 177.732 0.0 . 1 . . . . . 11 LEU C . 52377 1 76 . 1 . 1 11 11 LEU CA C 13 58.2733 0.0368 . 1 . . . . . 11 LEU CA . 52377 1 77 . 1 . 1 11 11 LEU CB C 13 40.5031 0.0496 . 1 . . . . . 11 LEU CB . 52377 1 78 . 1 . 1 11 11 LEU N N 15 121.5944 0.0901 . 1 . . . . . 11 LEU N . 52377 1 79 . 1 . 1 12 12 GLN H H 1 8.2963 0.0108 . 1 . . . . . 12 GLN H . 52377 1 80 . 1 . 1 12 12 GLN HA H 1 4.1984 0.0002 . 1 . . . . . 12 GLN HA . 52377 1 81 . 1 . 1 12 12 GLN HB2 H 1 2.2607 0.0006 . 1 . . . . . 12 GLN HB# . 52377 1 82 . 1 . 1 12 12 GLN HB3 H 1 2.2607 0.0006 . 1 . . . . . 12 GLN HB# . 52377 1 83 . 1 . 1 12 12 GLN C C 13 179.208 0.0 . 1 . . . . . 12 GLN C . 52377 1 84 . 1 . 1 12 12 GLN CA C 13 59.3794 0.0966 . 1 . . . . . 12 GLN CA . 52377 1 85 . 1 . 1 12 12 GLN CB C 13 27.9255 0.0215 . 1 . . . . . 12 GLN CB . 52377 1 86 . 1 . 1 12 12 GLN N N 15 119.1344 0.0959 . 1 . . . . . 12 GLN N . 52377 1 87 . 1 . 1 13 13 SER H H 1 8.1954 0.4434 . 1 . . . . . 13 SER H . 52377 1 88 . 1 . 1 13 13 SER HA H 1 4.3054 0.0005 . 1 . . . . . 13 SER HA . 52377 1 89 . 1 . 1 13 13 SER HB2 H 1 4.0539 0.0004 . 1 . . . . . 13 SER HB# . 52377 1 90 . 1 . 1 13 13 SER HB3 H 1 4.0539 0.0004 . 1 . . . . . 13 SER HB# . 52377 1 91 . 1 . 1 13 13 SER C C 13 176.383 0.0 . 1 . . . . . 13 SER C . 52377 1 92 . 1 . 1 13 13 SER CA C 13 61.8109 0.0086 . 1 . . . . . 13 SER CA . 52377 1 93 . 1 . 1 13 13 SER CB C 13 62.8526 0.0581 . 1 . . . . . 13 SER CB . 52377 1 94 . 1 . 1 13 13 SER N N 15 114.1124 1.2267 . 1 . . . . . 13 SER N . 52377 1 95 . 1 . 1 14 14 ALA H H 1 8.2801 0.0156 . 1 . . . . . 14 ALA H . 52377 1 96 . 1 . 1 14 14 ALA HA H 1 4.101 0.0001 . 1 . . . . . 14 ALA HA . 52377 1 97 . 1 . 1 14 14 ALA HB1 H 1 1.4809 0.001 . 1 . . . . . 14 ALA HB# . 52377 1 98 . 1 . 1 14 14 ALA HB2 H 1 1.4809 0.001 . 1 . . . . . 14 ALA HB# . 52377 1 99 . 1 . 1 14 14 ALA HB3 H 1 1.4809 0.001 . 1 . . . . . 14 ALA HB# . 52377 1 100 . 1 . 1 14 14 ALA C C 13 179.551 0.0 . 1 . . . . . 14 ALA C . 52377 1 101 . 1 . 1 14 14 ALA CA C 13 55.6302 0.0544 . 1 . . . . . 14 ALA CA . 52377 1 102 . 1 . 1 14 14 ALA CB C 13 18.8779 0.0251 . 1 . . . . . 14 ALA CB . 52377 1 103 . 1 . 1 14 14 ALA N N 15 123.4281 0.122 . 1 . . . . . 14 ALA N . 52377 1 104 . 1 . 1 15 15 ARG H H 1 8.7939 0.051 . 1 . . . . . 15 ARG H . 52377 1 105 . 1 . 1 15 15 ARG HA H 1 3.9232 0.0001 . 1 . . . . . 15 ARG HA . 52377 1 106 . 1 . 1 15 15 ARG HB2 H 1 2.109 0.0006 . 2 . . . . . 15 ARG HB2 . 52377 1 107 . 1 . 1 15 15 ARG HB3 H 1 1.9185 0.0002 . 2 . . . . . 15 ARG HB3 . 52377 1 108 . 1 . 1 15 15 ARG C C 13 178.633 0.0 . 1 . . . . . 15 ARG C . 52377 1 109 . 1 . 1 15 15 ARG CA C 13 60.3544 0.0396 . 1 . . . . . 15 ARG CA . 52377 1 110 . 1 . 1 15 15 ARG CB C 13 31.0775 0.0149 . 1 . . . . . 15 ARG CB . 52377 1 111 . 1 . 1 15 15 ARG N N 15 117.2016 0.1003 . 1 . . . . . 15 ARG N . 52377 1 112 . 1 . 1 16 16 LYS H H 1 7.682 0.0213 . 1 . . . . . 16 LYS H . 52377 1 113 . 1 . 1 16 16 LYS HA H 1 4.0915 0.0018 . 1 . . . . . 16 LYS HA . 52377 1 114 . 1 . 1 16 16 LYS HB2 H 1 2.0214 0.0 . 1 . . . . . 16 LYS HB# . 52377 1 115 . 1 . 1 16 16 LYS HB3 H 1 2.0214 0.0 . 1 . . . . . 16 LYS HB# . 52377 1 116 . 1 . 1 16 16 LYS C C 13 180.226 0.0 . 1 . . . . . 16 LYS C . 52377 1 117 . 1 . 1 16 16 LYS CA C 13 60.0833 0.2118 . 1 . . . . . 16 LYS CA . 52377 1 118 . 1 . 1 16 16 LYS CB C 13 32.7596 0.013 . 1 . . . . . 16 LYS CB . 52377 1 119 . 1 . 1 16 16 LYS N N 15 118.2274 0.1628 . 1 . . . . . 16 LYS N . 52377 1 120 . 1 . 1 17 17 GLU H H 1 8.432 0.0431 . 1 . . . . . 17 GLU H . 52377 1 121 . 1 . 1 17 17 GLU HA H 1 4.1442 0.0008 . 1 . . . . . 17 GLU HA . 52377 1 122 . 1 . 1 17 17 GLU HB2 H 1 2.1635 0.0006 . 2 . . . . . 17 GLU HB2 . 52377 1 123 . 1 . 1 17 17 GLU HB3 H 1 2.0552 0.0008 . 2 . . . . . 17 GLU HB3 . 52377 1 124 . 1 . 1 17 17 GLU C C 13 180.055 0.0 . 1 . . . . . 17 GLU C . 52377 1 125 . 1 . 1 17 17 GLU CA C 13 59.7305 0.0554 . 1 . . . . . 17 GLU CA . 52377 1 126 . 1 . 1 17 17 GLU CB C 13 30.2514 0.025 . 1 . . . . . 17 GLU CB . 52377 1 127 . 1 . 1 17 17 GLU N N 15 119.2234 0.108 . 1 . . . . . 17 GLU N . 52377 1 128 . 1 . 1 18 18 CYS H H 1 9.0619 0.0335 . 1 . . . . . 18 c H . 52377 1 129 . 1 . 1 18 18 CYS HA H 1 4.907 0.0035 . 1 . . . . . 18 c HA . 52377 1 130 . 1 . 1 18 18 CYS HB2 H 1 3.0808 0.0038 . 2 . . . . . 18 c HB2 . 52377 1 131 . 1 . 1 18 18 CYS HB3 H 1 2.8709 0.0002 . 2 . . . . . 18 c HB3 . 52377 1 132 . 1 . 1 18 18 CYS C C 13 178.54 0.0 . 1 . . . . . 18 c C . 52377 1 133 . 1 . 1 18 18 CYS CA C 13 56.745 0.0429 . 1 . . . . . 18 c CA . 52377 1 134 . 1 . 1 18 18 CYS CB C 13 38.1524 0.0246 . 1 . . . . . 18 c CB . 52377 1 135 . 1 . 1 18 18 CYS N N 15 116.7859 0.1422 . 1 . . . . . 18 c N . 52377 1 136 . 1 . 1 19 19 ALA H H 1 9.1532 0.0147 . 1 . . . . . 19 ALA H . 52377 1 137 . 1 . 1 19 19 ALA HA H 1 4.135 0.0 . 1 . . . . . 19 ALA HA . 52377 1 138 . 1 . 1 19 19 ALA HB1 H 1 1.537 0.0003 . 1 . . . . . 19 ALA HB# . 52377 1 139 . 1 . 1 19 19 ALA HB2 H 1 1.537 0.0003 . 1 . . . . . 19 ALA HB# . 52377 1 140 . 1 . 1 19 19 ALA HB3 H 1 1.537 0.0003 . 1 . . . . . 19 ALA HB# . 52377 1 141 . 1 . 1 19 19 ALA C C 13 179.437 0.0 . 1 . . . . . 19 ALA C . 52377 1 142 . 1 . 1 19 19 ALA CA C 13 55.8538 0.0779 . 1 . . . . . 19 ALA CA . 52377 1 143 . 1 . 1 19 19 ALA CB C 13 17.572 0.0921 . 1 . . . . . 19 ALA CB . 52377 1 144 . 1 . 1 19 19 ALA N N 15 126.9659 4.9017 . 1 . . . . . 19 ALA N . 52377 1 145 . 1 . 1 20 20 ALA H H 1 7.3209 0.0131 . 1 . . . . . 20 ALA H . 52377 1 146 . 1 . 1 20 20 ALA HA H 1 4.2975 0.0009 . 1 . . . . . 20 ALA HA . 52377 1 147 . 1 . 1 20 20 ALA HB1 H 1 1.6029 0.0001 . 1 . . . . . 20 ALA HB# . 52377 1 148 . 1 . 1 20 20 ALA HB2 H 1 1.6029 0.0001 . 1 . . . . . 20 ALA HB# . 52377 1 149 . 1 . 1 20 20 ALA HB3 H 1 1.6029 0.0001 . 1 . . . . . 20 ALA HB# . 52377 1 150 . 1 . 1 20 20 ALA C C 13 181.137 0.0 . 1 . . . . . 20 ALA C . 52377 1 151 . 1 . 1 20 20 ALA CA C 13 54.8248 0.0398 . 1 . . . . . 20 ALA CA . 52377 1 152 . 1 . 1 20 20 ALA CB C 13 18.039 0.0688 . 1 . . . . . 20 ALA CB . 52377 1 153 . 1 . 1 20 20 ALA N N 15 119.1395 0.0799 . 1 . . . . . 20 ALA N . 52377 1 154 . 1 . 1 21 21 SER H H 1 8.4581 0.3608 . 1 . . . . . 21 SER H . 52377 1 155 . 1 . 1 21 21 SER HA H 1 4.2624 0.0004 . 1 . . . . . 21 SER HA . 52377 1 156 . 1 . 1 21 21 SER HB2 H 1 4.0483 0.0001 . 2 . . . . . 21 SER HB2 . 52377 1 157 . 1 . 1 21 21 SER HB3 H 1 3.9544 0.0 . 2 . . . . . 21 SER HB3 . 52377 1 158 . 1 . 1 21 21 SER C C 13 176.661 0.0 . 1 . . . . . 21 SER C . 52377 1 159 . 1 . 1 21 21 SER CA C 13 61.3408 0.0347 . 1 . . . . . 21 SER CA . 52377 1 160 . 1 . 1 21 21 SER CB C 13 62.722 0.06 . 1 . . . . . 21 SER CB . 52377 1 161 . 1 . 1 21 21 SER N N 15 112.9301 0.828 . 1 . . . . . 21 SER N . 52377 1 162 . 1 . 1 22 22 SER H H 1 7.8685 0.0044 . 1 . . . . . 22 SER H . 52377 1 163 . 1 . 1 22 22 SER HA H 1 4.5472 0.0005 . 1 . . . . . 22 SER HA . 52377 1 164 . 1 . 1 22 22 SER HB2 H 1 4.1035 0.0005 . 2 . . . . . 22 SER HB2 . 52377 1 165 . 1 . 1 22 22 SER HB3 H 1 4.0524 0.0004 . 2 . . . . . 22 SER HB3 . 52377 1 166 . 1 . 1 22 22 SER C C 13 172.559 0.0 . 1 . . . . . 22 SER C . 52377 1 167 . 1 . 1 22 22 SER CA C 13 59.0625 0.0363 . 1 . . . . . 22 SER CA . 52377 1 168 . 1 . 1 22 22 SER CB C 13 64.1343 0.0399 . 1 . . . . . 22 SER CB . 52377 1 169 . 1 . 1 22 22 SER N N 15 113.9801 0.0906 . 1 . . . . . 22 SER N . 52377 1 170 . 1 . 1 23 23 LYS H H 1 7.4452 0.0221 . 1 . . . . . 23 LYS H . 52377 1 171 . 1 . 1 23 23 LYS HA H 1 3.9012 0.0001 . 1 . . . . . 23 LYS HA . 52377 1 172 . 1 . 1 23 23 LYS HB2 H 1 2.2705 0.0004 . 2 . . . . . 23 LYS HB2 . 52377 1 173 . 1 . 1 23 23 LYS HB3 H 1 1.7968 0.0002 . 2 . . . . . 23 LYS HB3 . 52377 1 174 . 1 . 1 23 23 LYS C C 13 175.318 0.0 . 1 . . . . . 23 LYS C . 52377 1 175 . 1 . 1 23 23 LYS CA C 13 57.0825 0.0136 . 1 . . . . . 23 LYS CA . 52377 1 176 . 1 . 1 23 23 LYS CB C 13 27.8247 0.0352 . 1 . . . . . 23 LYS CB . 52377 1 177 . 1 . 1 23 23 LYS N N 15 112.7012 1.1043 . 1 . . . . . 23 LYS N . 52377 1 178 . 1 . 1 24 24 VAL H H 1 7.7295 0.047 . 1 . . . . . 24 VAL H . 52377 1 179 . 1 . 1 24 24 VAL HA H 1 3.4772 0.0007 . 1 . . . . . 24 VAL HA . 52377 1 180 . 1 . 1 24 24 VAL HB H 1 1.6665 0.0013 . 1 . . . . . 24 VAL HB . 52377 1 181 . 1 . 1 24 24 VAL C C 13 176.272 0.0 . 1 . . . . . 24 VAL C . 52377 1 182 . 1 . 1 24 24 VAL CA C 13 64.6606 0.0221 . 1 . . . . . 24 VAL CA . 52377 1 183 . 1 . 1 24 24 VAL CB C 13 32.4816 0.0479 . 1 . . . . . 24 VAL CB . 52377 1 184 . 1 . 1 24 24 VAL N N 15 117.0851 0.0388 . 1 . . . . . 24 VAL N . 52377 1 185 . 1 . 1 25 25 THR H H 1 6.3411 0.0254 . 1 . . . . . 25 THR H . 52377 1 186 . 1 . 1 25 25 THR HA H 1 4.5201 0.0004 . 1 . . . . . 25 THR HA . 52377 1 187 . 1 . 1 25 25 THR HB H 1 4.6606 0.0002 . 1 . . . . . 25 THR HB . 52377 1 188 . 1 . 1 25 25 THR C C 13 174.914 0.0 . 1 . . . . . 25 THR C . 52377 1 189 . 1 . 1 25 25 THR CA C 13 59.6483 0.1004 . 1 . . . . . 25 THR CA . 52377 1 190 . 1 . 1 25 25 THR CB C 13 71.5624 0.0255 . 1 . . . . . 25 THR CB . 52377 1 191 . 1 . 1 25 25 THR N N 15 115.3766 0.1833 . 1 . . . . . 25 THR N . 52377 1 192 . 1 . 1 26 26 GLU H H 1 8.8885 0.7467 . 1 . . . . . 26 GLU H . 52377 1 193 . 1 . 1 26 26 GLU HA H 1 3.8327 0.0009 . 1 . . . . . 26 GLU HA . 52377 1 194 . 1 . 1 26 26 GLU HB2 H 1 1.9697 0.0013 . 1 . . . . . 26 GLU HB# . 52377 1 195 . 1 . 1 26 26 GLU HB3 H 1 1.9697 0.0013 . 1 . . . . . 26 GLU HB# . 52377 1 196 . 1 . 1 26 26 GLU C C 13 178.973 0.0 . 1 . . . . . 26 GLU C . 52377 1 197 . 1 . 1 26 26 GLU CA C 13 61.1498 0.0402 . 1 . . . . . 26 GLU CA . 52377 1 198 . 1 . 1 26 26 GLU CB C 13 29.1071 0.0209 . 1 . . . . . 26 GLU CB . 52377 1 199 . 1 . 1 26 26 GLU N N 15 119.9584 2.8088 . 1 . . . . . 26 GLU N . 52377 1 200 . 1 . 1 27 27 ALA H H 1 8.1343 0.0105 . 1 . . . . . 27 ALA H . 52377 1 201 . 1 . 1 27 27 ALA HA H 1 3.9943 0.0002 . 1 . . . . . 27 ALA HA . 52377 1 202 . 1 . 1 27 27 ALA HB1 H 1 1.2767 0.0046 . 1 . . . . . 27 ALA HB# . 52377 1 203 . 1 . 1 27 27 ALA HB2 H 1 1.2767 0.0046 . 1 . . . . . 27 ALA HB# . 52377 1 204 . 1 . 1 27 27 ALA HB3 H 1 1.2767 0.0046 . 1 . . . . . 27 ALA HB# . 52377 1 205 . 1 . 1 27 27 ALA C C 13 180.495 0.0 . 1 . . . . . 27 ALA C . 52377 1 206 . 1 . 1 27 27 ALA CA C 13 54.6678 0.0211 . 1 . . . . . 27 ALA CA . 52377 1 207 . 1 . 1 27 27 ALA CB C 13 18.064 0.0936 . 1 . . . . . 27 ALA CB . 52377 1 208 . 1 . 1 27 27 ALA N N 15 120.5687 0.0696 . 1 . . . . . 27 ALA N . 52377 1 209 . 1 . 1 28 28 LEU H H 1 7.1814 0.0033 . 1 . . . . . 28 LEU H . 52377 1 210 . 1 . 1 28 28 LEU HA H 1 3.6536 0.0003 . 1 . . . . . 28 LEU HA . 52377 1 211 . 1 . 1 28 28 LEU HB2 H 1 1.5272 0.0 . 2 . . . . . 28 LEU HB2 . 52377 1 212 . 1 . 1 28 28 LEU HB3 H 1 0.9733 0.0 . 2 . . . . . 28 LEU HB3 . 52377 1 213 . 1 . 1 28 28 LEU C C 13 177.171 0.0 . 1 . . . . . 28 LEU C . 52377 1 214 . 1 . 1 28 28 LEU CA C 13 57.4431 0.0309 . 1 . . . . . 28 LEU CA . 52377 1 215 . 1 . 1 28 28 LEU CB C 13 41.795 0.0331 . 1 . . . . . 28 LEU CB . 52377 1 216 . 1 . 1 28 28 LEU N N 15 119.0581 0.0824 . 1 . . . . . 28 LEU N . 52377 1 217 . 1 . 1 29 29 ILE H H 1 7.6228 0.0 . 1 . . . . . 29 ILE H . 52377 1 218 . 1 . 1 29 29 ILE HA H 1 3.1052 1.541 . 1 . . . . . 29 ILE HA . 52377 1 219 . 1 . 1 29 29 ILE HB H 1 1.7124 0.0028 . 1 . . . . . 29 ILE HB . 52377 1 220 . 1 . 1 29 29 ILE C C 13 178.055 0.0 . 1 . . . . . 29 ILE C . 52377 1 221 . 1 . 1 29 29 ILE CA C 13 64.6672 0.0323 . 1 . . . . . 29 ILE CA . 52377 1 222 . 1 . 1 29 29 ILE CB C 13 37.2349 0.0326 . 1 . . . . . 29 ILE CB . 52377 1 223 . 1 . 1 29 29 ILE N N 15 118.6342 0.0568 . 1 . . . . . 29 ILE N . 52377 1 224 . 1 . 1 30 30 ALA H H 1 7.3329 0.0269 . 1 . . . . . 30 ALA H . 52377 1 225 . 1 . 1 30 30 ALA HA H 1 3.9266 0.0033 . 1 . . . . . 30 ALA HA . 52377 1 226 . 1 . 1 30 30 ALA HB1 H 1 1.3581 0.0011 . 1 . . . . . 30 ALA HB# . 52377 1 227 . 1 . 1 30 30 ALA HB2 H 1 1.3581 0.0011 . 1 . . . . . 30 ALA HB# . 52377 1 228 . 1 . 1 30 30 ALA HB3 H 1 1.3581 0.0011 . 1 . . . . . 30 ALA HB# . 52377 1 229 . 1 . 1 30 30 ALA C C 13 180.626 0.0 . 1 . . . . . 30 ALA C . 52377 1 230 . 1 . 1 30 30 ALA CA C 13 54.8486 0.0309 . 1 . . . . . 30 ALA CA . 52377 1 231 . 1 . 1 30 30 ALA CB C 13 17.796 0.0 . 1 . . . . . 30 ALA CB . 52377 1 232 . 1 . 1 30 30 ALA N N 15 118.5324 0.0722 . 1 . . . . . 30 ALA N . 52377 1 233 . 1 . 1 31 31 LYS H H 1 7.0768 0.0151 . 1 . . . . . 31 LYS H . 52377 1 234 . 1 . 1 31 31 LYS HA H 1 4.0336 0.001 . 1 . . . . . 31 LYS HA . 52377 1 235 . 1 . 1 31 31 LYS HB2 H 1 2.1936 0.0004 . 2 . . . . . 31 LYS HB2 . 52377 1 236 . 1 . 1 31 31 LYS HB3 H 1 1.9186 0.0002 . 2 . . . . . 31 LYS HB3 . 52377 1 237 . 1 . 1 31 31 LYS C C 13 179.85 0.0 . 1 . . . . . 31 LYS C . 52377 1 238 . 1 . 1 31 31 LYS CA C 13 59.801 0.1001 . 1 . . . . . 31 LYS CA . 52377 1 239 . 1 . 1 31 31 LYS CB C 13 31.0023 0.0434 . 1 . . . . . 31 LYS CB . 52377 1 240 . 1 . 1 31 31 LYS N N 15 118.7583 0.1714 . 1 . . . . . 31 LYS N . 52377 1 241 . 1 . 1 32 32 TYR H H 1 8.7059 0.2648 . 1 . . . . . 32 TYR H . 52377 1 242 . 1 . 1 32 32 TYR HA H 1 3.7089 0.0 . 1 . . . . . 32 TYR HA . 52377 1 243 . 1 . 1 32 32 TYR HB2 H 1 3.3058 0.0 . 2 . . . . . 32 TYR HB2 . 52377 1 244 . 1 . 1 32 32 TYR HB3 H 1 3.0791 0.0002 . 2 . . . . . 32 TYR HB3 . 52377 1 245 . 1 . 1 32 32 TYR C C 13 180.659 0.0 . 1 . . . . . 32 TYR C . 52377 1 246 . 1 . 1 32 32 TYR CA C 13 57.3873 0.0665 . 1 . . . . . 32 TYR CA . 52377 1 247 . 1 . 1 32 32 TYR CB C 13 35.8185 0.016 . 1 . . . . . 32 TYR CB . 52377 1 248 . 1 . 1 32 32 TYR N N 15 122.5421 3.5144 . 1 . . . . . 32 TYR N . 52377 1 249 . 1 . 1 33 33 LYS H H 1 7.8569 0.0096 . 1 . . . . . 33 LYS H . 52377 1 250 . 1 . 1 33 33 LYS HA H 1 3.83 0.0065 . 1 . . . . . 33 LYS HA . 52377 1 251 . 1 . 1 33 33 LYS HB2 H 1 1.8473 0.0 . 1 . . . . . 33 LYS HB# . 52377 1 252 . 1 . 1 33 33 LYS HB3 H 1 1.8473 0.0 . 1 . . . . . 33 LYS HB# . 52377 1 253 . 1 . 1 33 33 LYS C C 13 177.12 0.0 . 1 . . . . . 33 LYS C . 52377 1 254 . 1 . 1 33 33 LYS CA C 13 58.8428 0.0262 . 1 . . . . . 33 LYS CA . 52377 1 255 . 1 . 1 33 33 LYS CB C 13 32.9 0.0142 . 1 . . . . . 33 LYS CB . 52377 1 256 . 1 . 1 33 33 LYS N N 15 118.0299 0.1188 . 1 . . . . . 33 LYS N . 52377 1 257 . 1 . 1 34 34 THR H H 1 7.436 0.0076 . 1 . . . . . 34 THR H . 52377 1 258 . 1 . 1 34 34 THR HA H 1 4.3858 0.0023 . 1 . . . . . 34 THR HA . 52377 1 259 . 1 . 1 34 34 THR HB H 1 4.546 0.0059 . 1 . . . . . 34 THR HB . 52377 1 260 . 1 . 1 34 34 THR C C 13 173.671 0.0 . 1 . . . . . 34 THR C . 52377 1 261 . 1 . 1 34 34 THR CA C 13 60.4311 0.0553 . 1 . . . . . 34 THR CA . 52377 1 262 . 1 . 1 34 34 THR CB C 13 69.1714 0.0774 . 1 . . . . . 34 THR CB . 52377 1 263 . 1 . 1 34 34 THR N N 15 107.1617 0.1503 . 1 . . . . . 34 THR N . 52377 1 264 . 1 . 1 35 35 PHE H H 1 7.6835 0.0152 . 1 . . . . . 35 PHE H . 52377 1 265 . 1 . 1 35 35 PHE HA H 1 3.6229 0.0 . 1 . . . . . 35 PHE HA . 52377 1 266 . 1 . 1 35 35 PHE HB2 H 1 3.3815 0.0002 . 2 . . . . . 35 PHE HB2 . 52377 1 267 . 1 . 1 35 35 PHE HB3 H 1 3.3237 0.0004 . 2 . . . . . 35 PHE HB3 . 52377 1 268 . 1 . 1 35 35 PHE C C 13 172.493 0.0 . 1 . . . . . 35 PHE C . 52377 1 269 . 1 . 1 35 35 PHE CA C 13 59.9667 9.9266 . 1 . . . . . 35 PHE CA . 52377 1 270 . 1 . 1 35 35 PHE CB C 13 35.0384 0.0398 . 1 . . . . . 35 PHE CB . 52377 1 271 . 1 . 1 35 35 PHE N N 15 116.4063 0.254 . 1 . . . . . 35 PHE N . 52377 1 272 . 1 . 1 36 36 ASP H H 1 7.1726 0.132 . 1 . . . . . 36 ASP H . 52377 1 273 . 1 . 1 36 36 ASP HA H 1 4.757 0.0 . 1 . . . . . 36 ASP HA . 52377 1 274 . 1 . 1 36 36 ASP C C 13 173.175 0.0 . 1 . . . . . 36 ASP C . 52377 1 275 . 1 . 1 36 36 ASP CA C 13 52.463 0.0749 . 1 . . . . . 36 ASP CA . 52377 1 276 . 1 . 1 36 36 ASP CB C 13 41.969 0.0398 . 1 . . . . . 36 ASP CB . 52377 1 277 . 1 . 1 36 36 ASP N N 15 119.7403 0.5323 . 1 . . . . . 36 ASP N . 52377 1 278 . 1 . 1 37 37 TYR H H 1 7.7344 0.0634 . 1 . . . . . 37 TYR H . 52377 1 279 . 1 . 1 37 37 TYR HA H 1 5.057 0.0 . 1 . . . . . 37 TYR HA . 52377 1 280 . 1 . 1 37 37 TYR HB2 H 1 2.96 0.0 . 2 . . . . . 37 TYR HB2 . 52377 1 281 . 1 . 1 37 37 TYR HB3 H 1 2.914 0.0 . 2 . . . . . 37 TYR HB3 . 52377 1 282 . 1 . 1 37 37 TYR CA C 13 54.3004 0.0147 . 1 . . . . . 37 TYR CA . 52377 1 283 . 1 . 1 37 37 TYR CB C 13 39.2862 0.0163 . 1 . . . . . 37 TYR CB . 52377 1 284 . 1 . 1 37 37 TYR N N 15 119.9706 0.2471 . 1 . . . . . 37 TYR N . 52377 1 285 . 1 . 1 38 38 PRO HA H 1 4.4813 0.0027 . 1 . . . . . 38 PRO HA . 52377 1 286 . 1 . 1 38 38 PRO HB2 H 1 2.2725 0.0028 . 2 . . . . . 38 PRO HB2 . 52377 1 287 . 1 . 1 38 38 PRO HB3 H 1 2.0753 0.0002 . 2 . . . . . 38 PRO HB3 . 52377 1 288 . 1 . 1 38 38 PRO C C 13 173.821 0.0 . 1 . . . . . 38 PRO C . 52377 1 289 . 1 . 1 38 38 PRO CA C 13 62.113 0.0469 . 1 . . . . . 38 PRO CA . 52377 1 290 . 1 . 1 38 38 PRO CB C 13 32.45 0.0271 . 1 . . . . . 38 PRO CB . 52377 1 291 . 1 . 1 39 39 ASP H H 1 8.0171 0.0066 . 1 . . . . . 39 ASP H . 52377 1 292 . 1 . 1 39 39 ASP HA H 1 4.4688 0.0013 . 1 . . . . . 39 ASP HA . 52377 1 293 . 1 . 1 39 39 ASP HB2 H 1 2.8843 0.0 . 2 . . . . . 39 ASP HB2 . 52377 1 294 . 1 . 1 39 39 ASP HB3 H 1 2.599 0.0012 . 2 . . . . . 39 ASP HB3 . 52377 1 295 . 1 . 1 39 39 ASP C C 13 175.234 0.0 . 1 . . . . . 39 ASP C . 52377 1 296 . 1 . 1 39 39 ASP CA C 13 52.1685 0.0708 . 1 . . . . . 39 ASP CA . 52377 1 297 . 1 . 1 39 39 ASP CB C 13 39.9144 0.0248 . 1 . . . . . 39 ASP CB . 52377 1 298 . 1 . 1 39 39 ASP N N 15 116.4364 0.0531 . 1 . . . . . 39 ASP N . 52377 1 299 . 1 . 1 40 40 ASP H H 1 7.7275 0.0173 . 1 . . . . . 40 ASP H . 52377 1 300 . 1 . 1 40 40 ASP HA H 1 4.7308 0.0029 . 1 . . . . . 40 ASP HA . 52377 1 301 . 1 . 1 40 40 ASP HB2 H 1 2.8708 0.0004 . 2 . . . . . 40 ASP HB2 . 52377 1 302 . 1 . 1 40 40 ASP HB3 H 1 2.4791 0.0009 . 2 . . . . . 40 ASP HB3 . 52377 1 303 . 1 . 1 40 40 ASP C C 13 174.81 0.0 . 1 . . . . . 40 ASP C . 52377 1 304 . 1 . 1 40 40 ASP CA C 13 52.3657 0.0617 . 1 . . . . . 40 ASP CA . 52377 1 305 . 1 . 1 40 40 ASP CB C 13 43.9943 0.0286 . 1 . . . . . 40 ASP CB . 52377 1 306 . 1 . 1 40 40 ASP N N 15 121.1675 0.0524 . 1 . . . . . 40 ASP N . 52377 1 307 . 1 . 1 41 41 ASP H H 1 8.491 0.0067 . 1 . . . . . 41 ASP H . 52377 1 308 . 1 . 1 41 41 ASP HA H 1 4.0345 0.0012 . 1 . . . . . 41 ASP HA . 52377 1 309 . 1 . 1 41 41 ASP HB2 H 1 2.5657 0.0006 . 1 . . . . . 41 ASP HB . 52377 1 310 . 1 . 1 41 41 ASP HB3 H 1 2.5657 0.0006 . 1 . . . . . 41 ASP HB . 52377 1 311 . 1 . 1 41 41 ASP C C 13 177.549 0.0 . 1 . . . . . 41 ASP C . 52377 1 312 . 1 . 1 41 41 ASP CA C 13 58.2594 0.0448 . 1 . . . . . 41 ASP CA . 52377 1 313 . 1 . 1 41 41 ASP CB C 13 41.2567 0.0108 . 1 . . . . . 41 ASP CB . 52377 1 314 . 1 . 1 41 41 ASP N N 15 118.8115 0.1318 . 1 . . . . . 41 ASP N . 52377 1 315 . 1 . 1 42 42 ILE H H 1 7.7812 0.0037 . 1 . . . . . 42 ILE H . 52377 1 316 . 1 . 1 42 42 ILE HA H 1 3.6823 0.0029 . 1 . . . . . 42 ILE HA . 52377 1 317 . 1 . 1 42 42 ILE HB H 1 1.8453 0.0073 . 1 . . . . . 42 ILE HB . 52377 1 318 . 1 . 1 42 42 ILE C C 13 177.58 0.0 . 1 . . . . . 42 ILE C . 52377 1 319 . 1 . 1 42 42 ILE CA C 13 65.8015 0.065 . 1 . . . . . 42 ILE CA . 52377 1 320 . 1 . 1 42 42 ILE CB C 13 38.1759 0.1686 . 1 . . . . . 42 ILE CB . 52377 1 321 . 1 . 1 42 42 ILE N N 15 118.9131 0.1776 . 1 . . . . . 42 ILE N . 52377 1 322 . 1 . 1 43 43 THR H H 1 8.6287 0.0382 . 1 . . . . . 43 THR H . 52377 1 323 . 1 . 1 43 43 THR HA H 1 4.128 0.0006 . 1 . . . . . 43 THR HA . 52377 1 324 . 1 . 1 43 43 THR HB H 1 4.3195 0.0008 . 1 . . . . . 43 THR HB . 52377 1 325 . 1 . 1 43 43 THR C C 13 177.074 0.0 . 1 . . . . . 43 THR C . 52377 1 326 . 1 . 1 43 43 THR CA C 13 67.1108 0.0742 . 1 . . . . . 43 THR CA . 52377 1 327 . 1 . 1 43 43 THR CB C 13 68.4771 0.0264 . 1 . . . . . 43 THR CB . 52377 1 328 . 1 . 1 43 43 THR N N 15 118.0901 2.9473 . 1 . . . . . 43 THR N . 52377 1 329 . 1 . 1 44 44 ARG H H 1 8.1806 0.032 . 1 . . . . . 44 ARG H . 52377 1 330 . 1 . 1 44 44 ARG HA H 1 3.5926 0.0098 . 1 . . . . . 44 ARG HA . 52377 1 331 . 1 . 1 44 44 ARG HB2 H 1 1.6245 0.0034 . 2 . . . . . 44 ARG HB2 . 52377 1 332 . 1 . 1 44 44 ARG HB3 H 1 1.4492 0.0043 . 2 . . . . . 44 ARG HB3 . 52377 1 333 . 1 . 1 44 44 ARG C C 13 178.588 0.0 . 1 . . . . . 44 ARG C . 52377 1 334 . 1 . 1 44 44 ARG CA C 13 60.5562 0.0328 . 1 . . . . . 44 ARG CA . 52377 1 335 . 1 . 1 44 44 ARG CB C 13 30.6533 0.0347 . 1 . . . . . 44 ARG CB . 52377 1 336 . 1 . 1 44 44 ARG N N 15 117.1109 0.3517 . 1 . . . . . 44 ARG N . 52377 1 337 . 1 . 1 45 45 ASN H H 1 8.0617 0.0314 . 1 . . . . . 45 ASN H . 52377 1 338 . 1 . 1 45 45 ASN HA H 1 4.3918 0.0072 . 1 . . . . . 45 ASN HA . 52377 1 339 . 1 . 1 45 45 ASN HB2 H 1 3.1341 0.0102 . 2 . . . . . 45 ASN HB2 . 52377 1 340 . 1 . 1 45 45 ASN HB3 H 1 2.7235 0.0122 . 2 . . . . . 45 ASN HB3 . 52377 1 341 . 1 . 1 45 45 ASN C C 13 177.559 0.0 . 1 . . . . . 45 ASN C . 52377 1 342 . 1 . 1 45 45 ASN CA C 13 56.2764 0.0608 . 1 . . . . . 45 ASN CA . 52377 1 343 . 1 . 1 45 45 ASN CB C 13 37.66 0.0268 . 1 . . . . . 45 ASN CB . 52377 1 344 . 1 . 1 45 45 ASN N N 15 117.271 0.1024 . 1 . . . . . 45 ASN N . 52377 1 345 . 1 . 1 46 46 TYR H H 1 8.8912 0.6962 . 1 . . . . . 46 TYR H . 52377 1 346 . 1 . 1 46 46 TYR HA H 1 4.127 0.0003 . 1 . . . . . 46 TYR HA . 52377 1 347 . 1 . 1 46 46 TYR HB2 H 1 3.226 0.0012 . 2 . . . . . 46 TYR HB2 . 52377 1 348 . 1 . 1 46 46 TYR HB3 H 1 3.051 0.0001 . 2 . . . . . 46 TYR HB3 . 52377 1 349 . 1 . 1 46 46 TYR C C 13 176.042 0.0 . 1 . . . . . 46 TYR C . 52377 1 350 . 1 . 1 46 46 TYR CA C 13 61.4101 0.0878 . 1 . . . . . 46 TYR CA . 52377 1 351 . 1 . 1 46 46 TYR CB C 13 38.9889 0.0254 . 1 . . . . . 46 TYR CB . 52377 1 352 . 1 . 1 46 46 TYR N N 15 124.841 0.3517 . 1 . . . . . 46 TYR N . 52377 1 353 . 1 . 1 47 47 ILE H H 1 8.1553 0.0579 . 1 . . . . . 47 ILE H . 52377 1 354 . 1 . 1 47 47 ILE HA H 1 2.8054 0.0007 . 1 . . . . . 47 ILE HA . 52377 1 355 . 1 . 1 47 47 ILE HB H 1 1.7122 0.0051 . 1 . . . . . 47 ILE HB . 52377 1 356 . 1 . 1 47 47 ILE C C 13 177.333 0.0 . 1 . . . . . 47 ILE C . 52377 1 357 . 1 . 1 47 47 ILE CA C 13 62.0851 0.053 . 1 . . . . . 47 ILE CA . 52377 1 358 . 1 . 1 47 47 ILE CB C 13 35.6897 0.0479 . 1 . . . . . 47 ILE CB . 52377 1 359 . 1 . 1 47 47 ILE N N 15 117.5441 0.408 . 1 . . . . . 47 ILE N . 52377 1 360 . 1 . 1 48 48 GLN H H 1 7.9615 0.1733 . 1 . . . . . 48 GLN H . 52377 1 361 . 1 . 1 48 48 GLN HA H 1 4.5256 0.0038 . 1 . . . . . 48 GLN HA . 52377 1 362 . 1 . 1 48 48 GLN HB2 H 1 2.0584 0.0008 . 1 . . . . . 48 GLN HB# . 52377 1 363 . 1 . 1 48 48 GLN HB3 H 1 2.0584 0.0008 . 1 . . . . . 48 GLN HB# . 52377 1 364 . 1 . 1 48 48 GLN C C 13 176.331 0.0 . 1 . . . . . 48 GLN C . 52377 1 365 . 1 . 1 48 48 GLN CA C 13 60.3576 0.0173 . 1 . . . . . 48 GLN CA . 52377 1 366 . 1 . 1 48 48 GLN CB C 13 27.8149 0.0254 . 1 . . . . . 48 GLN CB . 52377 1 367 . 1 . 1 48 48 GLN N N 15 117.3313 0.6146 . 1 . . . . . 48 GLN N . 52377 1 368 . 1 . 1 49 49 CYS H H 1 8.0197 0.0143 . 1 . . . . . 49 c H . 52377 1 369 . 1 . 1 49 49 CYS HA H 1 4.1088 0.0063 . 1 . . . . . 49 c HA . 52377 1 370 . 1 . 1 49 49 CYS HB2 H 1 3.5174 0.004 . 2 . . . . . 49 c HB2 . 52377 1 371 . 1 . 1 49 49 CYS HB3 H 1 3.0716 0.0016 . 2 . . . . . 49 c HB3 . 52377 1 372 . 1 . 1 49 49 CYS C C 13 176.525 0.0 . 1 . . . . . 49 c C . 52377 1 373 . 1 . 1 49 49 CYS CA C 13 59.9011 0.1035 . 1 . . . . . 49 c CA . 52377 1 374 . 1 . 1 49 49 CYS CB C 13 35.9844 0.0247 . 1 . . . . . 49 c CB . 52377 1 375 . 1 . 1 49 49 CYS N N 15 116.4357 0.0888 . 1 . . . . . 49 c N . 52377 1 376 . 1 . 1 50 50 ILE H H 1 7.5292 0.1075 . 1 . . . . . 50 ILE H . 52377 1 377 . 1 . 1 50 50 ILE HA H 1 3.1402 0.0078 . 1 . . . . . 50 ILE HA . 52377 1 378 . 1 . 1 50 50 ILE HB H 1 1.1672 0.0022 . 1 . . . . . 50 ILE HB . 52377 1 379 . 1 . 1 50 50 ILE C C 13 177.385 0.0 . 1 . . . . . 50 ILE C . 52377 1 380 . 1 . 1 50 50 ILE CA C 13 65.6293 0.0943 . 1 . . . . . 50 ILE CA . 52377 1 381 . 1 . 1 50 50 ILE CB C 13 37.3156 0.0444 . 1 . . . . . 50 ILE CB . 52377 1 382 . 1 . 1 50 50 ILE N N 15 122.0596 0.4651 . 1 . . . . . 50 ILE N . 52377 1 383 . 1 . 1 51 51 PHE H H 1 7.9256 0.1083 . 1 . . . . . 51 PHE H . 52377 1 384 . 1 . 1 51 51 PHE HA H 1 4.1918 0.0116 . 1 . . . . . 51 PHE HA . 52377 1 385 . 1 . 1 51 51 PHE HB2 H 1 3.0607 0.0061 . 1 . . . . . 51 PHE HB# . 52377 1 386 . 1 . 1 51 51 PHE HB3 H 1 3.0607 0.0061 . 1 . . . . . 51 PHE HB# . 52377 1 387 . 1 . 1 51 51 PHE C C 13 178.998 0.0 . 1 . . . . . 51 PHE C . 52377 1 388 . 1 . 1 51 51 PHE CA C 13 59.6726 0.0907 . 1 . . . . . 51 PHE CA . 52377 1 389 . 1 . 1 51 51 PHE CB C 13 38.1648 0.0244 . 1 . . . . . 51 PHE CB . 52377 1 390 . 1 . 1 51 51 PHE N N 15 116.2708 0.295 . 1 . . . . . 51 PHE N . 52377 1 391 . 1 . 1 52 52 VAL H H 1 8.8977 0.0304 . 1 . . . . . 52 VAL H . 52377 1 392 . 1 . 1 52 52 VAL HA H 1 4.1969 0.0058 . 1 . . . . . 52 VAL HA . 52377 1 393 . 1 . 1 52 52 VAL HB H 1 2.2725 0.0006 . 1 . . . . . 52 VAL HB . 52377 1 394 . 1 . 1 52 52 VAL C C 13 180.785 0.0 . 1 . . . . . 52 VAL C . 52377 1 395 . 1 . 1 52 52 VAL CA C 13 67.165 0.1176 . 1 . . . . . 52 VAL CA . 52377 1 396 . 1 . 1 52 52 VAL CB C 13 31.8826 0.0318 . 1 . . . . . 52 VAL CB . 52377 1 397 . 1 . 1 52 52 VAL N N 15 120.8601 0.295 . 1 . . . . . 52 VAL N . 52377 1 398 . 1 . 1 53 53 LYS H H 1 8.4173 0.1243 . 1 . . . . . 53 LYS H . 52377 1 399 . 1 . 1 53 53 LYS HA H 1 4.1953 0.0095 . 1 . . . . . 53 LYS HA . 52377 1 400 . 1 . 1 53 53 LYS HB3 H 1 1.9681 0.0012 . 2 . . . . . 53 LYS HB3 . 52377 1 401 . 1 . 1 53 53 LYS C C 13 178.702 0.0 . 1 . . . . . 53 LYS C . 52377 1 402 . 1 . 1 53 53 LYS CA C 13 59.4503 0.0755 . 1 . . . . . 53 LYS CA . 52377 1 403 . 1 . 1 53 53 LYS CB C 13 31.841 0.0358 . 1 . . . . . 53 LYS CB . 52377 1 404 . 1 . 1 53 53 LYS N N 15 123.2226 0.3581 . 1 . . . . . 53 LYS N . 52377 1 405 . 1 . 1 54 54 PHE H H 1 8.1998 0.0106 . 1 . . . . . 54 PHE H . 52377 1 406 . 1 . 1 54 54 PHE HA H 1 4.5666 0.0036 . 1 . . . . . 54 PHE HA . 52377 1 407 . 1 . 1 54 54 PHE HB2 H 1 3.3705 0.0002 . 2 . . . . . 54 PHE HB2 . 52377 1 408 . 1 . 1 54 54 PHE HB3 H 1 3.243 0.0011 . 2 . . . . . 54 PHE HB3 . 52377 1 409 . 1 . 1 54 54 PHE C C 13 174.029 0.0 . 1 . . . . . 54 PHE C . 52377 1 410 . 1 . 1 54 54 PHE CA C 13 56.4389 0.0469 . 1 . . . . . 54 PHE CA . 52377 1 411 . 1 . 1 54 54 PHE CB C 13 38.8151 0.0621 . 1 . . . . . 54 PHE CB . 52377 1 412 . 1 . 1 54 54 PHE N N 15 116.9816 0.127 . 1 . . . . . 54 PHE N . 52377 1 413 . 1 . 1 55 55 ASP H H 1 8.4172 0.0637 . 1 . . . . . 55 ASP H . 52377 1 414 . 1 . 1 55 55 ASP HA H 1 4.5645 0.006 . 1 . . . . . 55 ASP HA . 52377 1 415 . 1 . 1 55 55 ASP HB2 H 1 3.5283 0.0097 . 2 . . . . . 55 ASP HB2 . 52377 1 416 . 1 . 1 55 55 ASP HB3 H 1 2.5266 0.0106 . 2 . . . . . 55 ASP HB3 . 52377 1 417 . 1 . 1 55 55 ASP C C 13 174.508 0.0 . 1 . . . . . 55 ASP C . 52377 1 418 . 1 . 1 55 55 ASP CA C 13 55.834 0.0494 . 1 . . . . . 55 ASP CA . 52377 1 419 . 1 . 1 55 55 ASP CB C 13 40.0168 0.0307 . 1 . . . . . 55 ASP CB . 52377 1 420 . 1 . 1 55 55 ASP N N 15 118.5897 0.4427 . 1 . . . . . 55 ASP N . 52377 1 421 . 1 . 1 56 56 LEU H H 1 8.6396 0.4149 . 1 . . . . . 56 LEU H . 52377 1 422 . 1 . 1 56 56 LEU HA H 1 4.5997 0.0121 . 1 . . . . . 56 LEU HA . 52377 1 423 . 1 . 1 56 56 LEU HB2 H 1 1.5577 0.0006 . 2 . . . . . 56 LEU HB2 . 52377 1 424 . 1 . 1 56 56 LEU HB3 H 1 1.5083 0.0005 . 2 . . . . . 56 LEU HB3 . 52377 1 425 . 1 . 1 56 56 LEU C C 13 175.931 0.0 . 1 . . . . . 56 LEU C . 52377 1 426 . 1 . 1 56 56 LEU CA C 13 54.4893 0.0441 . 1 . . . . . 56 LEU CA . 52377 1 427 . 1 . 1 56 56 LEU CB C 13 42.9268 0.0381 . 1 . . . . . 56 LEU CB . 52377 1 428 . 1 . 1 56 56 LEU N N 15 110.8312 0.2031 . 1 . . . . . 56 LEU N . 52377 1 429 . 1 . 1 57 57 PHE H H 1 7.1647 0.0464 . 1 . . . . . 57 PHE H . 52377 1 430 . 1 . 1 57 57 PHE HA H 1 4.4131 0.0153 . 1 . . . . . 57 PHE HA . 52377 1 431 . 1 . 1 57 57 PHE HB2 H 1 2.38 0.0087 . 2 . . . . . 57 PHE HB2 . 52377 1 432 . 1 . 1 57 57 PHE HB3 H 1 2.1534 0.0054 . 2 . . . . . 57 PHE HB3 . 52377 1 433 . 1 . 1 57 57 PHE C C 13 182.206 0.0 . 1 . . . . . 57 PHE C . 52377 1 434 . 1 . 1 57 57 PHE CA C 13 56.4991 0.0709 . 1 . . . . . 57 PHE CA . 52377 1 435 . 1 . 1 57 57 PHE CB C 13 44.5532 0.0288 . 1 . . . . . 57 PHE CB . 52377 1 436 . 1 . 1 57 57 PHE N N 15 117.7727 0.2231 . 1 . . . . . 57 PHE N . 52377 1 437 . 1 . 1 58 58 ASP H H 1 7.2742 0.0156 . 1 . . . . . 58 ASP H . 52377 1 438 . 1 . 1 58 58 ASP HA H 1 4.534 0.0101 . 1 . . . . . 58 ASP HA . 52377 1 439 . 1 . 1 58 58 ASP HB2 H 1 2.3797 0.0002 . 2 . . . . . 58 ASP HB2 . 52377 1 440 . 1 . 1 58 58 ASP HB3 H 1 2.301 0.0 . 2 . . . . . 58 ASP HB3 . 52377 1 441 . 1 . 1 58 58 ASP C C 13 173.948 0.0 . 1 . . . . . 58 ASP C . 52377 1 442 . 1 . 1 58 58 ASP CA C 13 52.4016 0.0523 . 1 . . . . . 58 ASP CA . 52377 1 443 . 1 . 1 58 58 ASP CB C 13 45.821 0.0261 . 1 . . . . . 58 ASP CB . 52377 1 444 . 1 . 1 58 58 ASP N N 15 127.3852 0.0862 . 1 . . . . . 58 ASP N . 52377 1 445 . 1 . 1 59 59 GLU H H 1 8.7728 0.64 . 1 . . . . . 59 GLU H . 52377 1 446 . 1 . 1 59 59 GLU HA H 1 3.6654 0.0098 . 1 . . . . . 59 GLU HA . 52377 1 447 . 1 . 1 59 59 GLU HB2 H 1 2.0186 0.0007 . 1 . . . . . 59 GLU HB# . 52377 1 448 . 1 . 1 59 59 GLU HB3 H 1 2.0186 0.0007 . 1 . . . . . 59 GLU HB# . 52377 1 449 . 1 . 1 59 59 GLU C C 13 174.34 0.0 . 1 . . . . . 59 GLU C . 52377 1 450 . 1 . 1 59 59 GLU CA C 13 58.9525 0.0321 . 1 . . . . . 59 GLU CA . 52377 1 451 . 1 . 1 59 59 GLU CB C 13 29.6008 0.064 . 1 . . . . . 59 GLU CB . 52377 1 452 . 1 . 1 59 59 GLU N N 15 120.9301 3.0383 . 1 . . . . . 59 GLU N . 52377 1 453 . 1 . 1 60 60 ALA H H 1 8.1097 0.0356 . 1 . . . . . 60 ALA H . 52377 1 454 . 1 . 1 60 60 ALA HA H 1 4.6436 0.0069 . 1 . . . . . 60 ALA HA . 52377 1 455 . 1 . 1 60 60 ALA HB1 H 1 1.4405 0.0085 . 1 . . . . . 60 ALA HB# . 52377 1 456 . 1 . 1 60 60 ALA HB2 H 1 1.4405 0.0085 . 1 . . . . . 60 ALA HB# . 52377 1 457 . 1 . 1 60 60 ALA HB3 H 1 1.4405 0.0085 . 1 . . . . . 60 ALA HB# . 52377 1 458 . 1 . 1 60 60 ALA C C 13 179.255 0.0 . 1 . . . . . 60 ALA C . 52377 1 459 . 1 . 1 60 60 ALA CA C 13 53.0147 0.0266 . 1 . . . . . 60 ALA CA . 52377 1 460 . 1 . 1 60 60 ALA CB C 13 20.3937 0.0767 . 1 . . . . . 60 ALA CB . 52377 1 461 . 1 . 1 60 60 ALA N N 15 118.2271 0.1273 . 1 . . . . . 60 ALA N . 52377 1 462 . 1 . 1 61 61 LYS H H 1 8.3098 0.5785 . 1 . . . . . 61 LYS H . 52377 1 463 . 1 . 1 61 61 LYS HA H 1 4.4275 0.0087 . 1 . . . . . 61 LYS HA . 52377 1 464 . 1 . 1 61 61 LYS HB2 H 1 1.8635 0.0121 . 2 . . . . . 61 LYS HB2 . 52377 1 465 . 1 . 1 61 61 LYS HB3 H 1 1.4288 0.016 . 2 . . . . . 61 LYS HB3 . 52377 1 466 . 1 . 1 61 61 LYS C C 13 176.77 0.0 . 1 . . . . . 61 LYS C . 52377 1 467 . 1 . 1 61 61 LYS CA C 13 56.2395 0.0993 . 1 . . . . . 61 LYS CA . 52377 1 468 . 1 . 1 61 61 LYS CB C 13 34.4057 0.0212 . 1 . . . . . 61 LYS CB . 52377 1 469 . 1 . 1 61 61 LYS N N 15 115.7566 3.5689 . 1 . . . . . 61 LYS N . 52377 1 470 . 1 . 1 62 62 GLY H H 1 7.9563 0.0363 . 1 . . . . . 62 GLY H . 52377 1 471 . 1 . 1 62 62 GLY HA2 H 1 3.6863 0.0122 . 2 . . . . . 62 GLY HA2 . 52377 1 472 . 1 . 1 62 62 GLY HA3 H 1 1.5126 0.0014 . 2 . . . . . 62 GLY HA3 . 52377 1 473 . 1 . 1 62 62 GLY C C 13 174.596 0.0 . 1 . . . . . 62 GLY C . 52377 1 474 . 1 . 1 62 62 GLY CA C 13 44.8382 0.0051 . 1 . . . . . 62 GLY CA . 52377 1 475 . 1 . 1 62 62 GLY N N 15 111.4695 0.3273 . 1 . . . . . 62 GLY N . 52377 1 476 . 1 . 1 63 63 PHE H H 1 8.3269 0.0149 . 1 . . . . . 63 PHE H . 52377 1 477 . 1 . 1 63 63 PHE HA H 1 4.3599 0.0092 . 1 . . . . . 63 PHE HA . 52377 1 478 . 1 . 1 63 63 PHE HB2 H 1 2.7864 0.0037 . 2 . . . . . 63 PHE HB2 . 52377 1 479 . 1 . 1 63 63 PHE HB3 H 1 2.5685 0.0063 . 2 . . . . . 63 PHE HB3 . 52377 1 480 . 1 . 1 63 63 PHE C C 13 176.354 0.0 . 1 . . . . . 63 PHE C . 52377 1 481 . 1 . 1 63 63 PHE CA C 13 60.3208 0.0501 . 1 . . . . . 63 PHE CA . 52377 1 482 . 1 . 1 63 63 PHE CB C 13 39.2729 0.0275 . 1 . . . . . 63 PHE CB . 52377 1 483 . 1 . 1 63 63 PHE N N 15 119.2896 0.0717 . 1 . . . . . 63 PHE N . 52377 1 484 . 1 . 1 64 64 LYS H H 1 7.9831 0.0085 . 1 . . . . . 64 LYS H . 52377 1 485 . 1 . 1 64 64 LYS HA H 1 4.3855 0.0018 . 1 . . . . . 64 LYS HA . 52377 1 486 . 1 . 1 64 64 LYS HB2 H 1 1.7692 0.0013 . 2 . . . . . 64 LYS HB2 . 52377 1 487 . 1 . 1 64 64 LYS HB3 H 1 1.6466 0.0007 . 2 . . . . . 64 LYS HB3 . 52377 1 488 . 1 . 1 64 64 LYS C C 13 176.121 0.0 . 1 . . . . . 64 LYS C . 52377 1 489 . 1 . 1 64 64 LYS CA C 13 55.2246 0.0285 . 1 . . . . . 64 LYS CA . 52377 1 490 . 1 . 1 64 64 LYS CB C 13 30.1854 0.0288 . 1 . . . . . 64 LYS CB . 52377 1 491 . 1 . 1 64 64 LYS N N 15 122.6515 0.1303 . 1 . . . . . 64 LYS N . 52377 1 492 . 1 . 1 65 65 VAL H H 1 8.0971 0.086 . 1 . . . . . 65 VAL H . 52377 1 493 . 1 . 1 65 65 VAL HA H 1 3.2652 0.0085 . 1 . . . . . 65 VAL HA . 52377 1 494 . 1 . 1 65 65 VAL HB H 1 2.2173 0.0007 . 1 . . . . . 65 VAL HB . 52377 1 495 . 1 . 1 65 65 VAL C C 13 176.852 0.0 . 1 . . . . . 65 VAL C . 52377 1 496 . 1 . 1 65 65 VAL CA C 13 67.916 0.0727 . 1 . . . . . 65 VAL CA . 52377 1 497 . 1 . 1 65 65 VAL CB C 13 31.9051 0.0844 . 1 . . . . . 65 VAL CB . 52377 1 498 . 1 . 1 65 65 VAL N N 15 124.0474 0.1922 . 1 . . . . . 65 VAL N . 52377 1 499 . 1 . 1 66 66 GLU H H 1 9.0522 0.5327 . 1 . . . . . 66 GLU H . 52377 1 500 . 1 . 1 66 66 GLU HA H 1 3.8931 0.0 . 1 . . . . . 66 GLU HA . 52377 1 501 . 1 . 1 66 66 GLU HB2 H 1 1.9811 0.0 . 1 . . . . . 66 GLU HB# . 52377 1 502 . 1 . 1 66 66 GLU HB3 H 1 1.9811 0.0 . 1 . . . . . 66 GLU HB# . 52377 1 503 . 1 . 1 66 66 GLU C C 13 179.001 0.0 . 1 . . . . . 66 GLU C . 52377 1 504 . 1 . 1 66 66 GLU CA C 13 60.0104 0.0684 . 1 . . . . . 66 GLU CA . 52377 1 505 . 1 . 1 66 66 GLU CB C 13 28.2005 0.0422 . 1 . . . . . 66 GLU CB . 52377 1 506 . 1 . 1 66 66 GLU N N 15 116.7831 1.8641 . 1 . . . . . 66 GLU N . 52377 1 507 . 1 . 1 67 67 ASN H H 1 7.0659 0.0263 . 1 . . . . . 67 ASN H . 52377 1 508 . 1 . 1 67 67 ASN HA H 1 3.701 0.0001 . 1 . . . . . 67 ASN HA . 52377 1 509 . 1 . 1 67 67 ASN HB2 H 1 2.6169 0.0115 . 2 . . . . . 67 ASN HB2 . 52377 1 510 . 1 . 1 67 67 ASN HB3 H 1 1.8343 0.0002 . 2 . . . . . 67 ASN HB3 . 52377 1 511 . 1 . 1 67 67 ASN C C 13 175.792 0.0 . 1 . . . . . 67 ASN C . 52377 1 512 . 1 . 1 67 67 ASN CA C 13 54.7966 0.0193 . 1 . . . . . 67 ASN CA . 52377 1 513 . 1 . 1 67 67 ASN CB C 13 36.9006 0.0426 . 1 . . . . . 67 ASN CB . 52377 1 514 . 1 . 1 67 67 ASN N N 15 120.678 0.1568 . 1 . . . . . 67 ASN N . 52377 1 515 . 1 . 1 68 68 LEU H H 1 7.6834 0.1164 . 1 . . . . . 68 LEU H . 52377 1 516 . 1 . 1 68 68 LEU HA H 1 3.6341 0.0077 . 1 . . . . . 68 LEU HA . 52377 1 517 . 1 . 1 68 68 LEU HB2 H 1 2.1471 0.023 . 2 . . . . . 68 LEU HB2 . 52377 1 518 . 1 . 1 68 68 LEU HB3 H 1 1.025 0.0091 . 2 . . . . . 68 LEU HB3 . 52377 1 519 . 1 . 1 68 68 LEU C C 13 177.999 0.0 . 1 . . . . . 68 LEU C . 52377 1 520 . 1 . 1 68 68 LEU CA C 13 58.2477 0.1303 . 1 . . . . . 68 LEU CA . 52377 1 521 . 1 . 1 68 68 LEU CB C 13 43.1366 0.0184 . 1 . . . . . 68 LEU CB . 52377 1 522 . 1 . 1 68 68 LEU N N 15 120.2611 0.116 . 1 . . . . . 68 LEU N . 52377 1 523 . 1 . 1 69 69 VAL H H 1 8.2909 0.0685 . 1 . . . . . 69 VAL H . 52377 1 524 . 1 . 1 69 69 VAL HA H 1 3.1948 0.0041 . 1 . . . . . 69 VAL HA . 52377 1 525 . 1 . 1 69 69 VAL HB H 1 2.0326 0.0118 . 1 . . . . . 69 VAL HB . 52377 1 526 . 1 . 1 69 69 VAL C C 13 178.023 0.0 . 1 . . . . . 69 VAL C . 52377 1 527 . 1 . 1 69 69 VAL CA C 13 66.5547 0.0293 . 1 . . . . . 69 VAL CA . 52377 1 528 . 1 . 1 69 69 VAL CB C 13 31.5401 0.0544 . 1 . . . . . 69 VAL CB . 52377 1 529 . 1 . 1 69 69 VAL N N 15 117.9643 0.3423 . 1 . . . . . 69 VAL N . 52377 1 530 . 1 . 1 70 70 ALA H H 1 7.337 0.1245 . 1 . . . . . 70 ALA H . 52377 1 531 . 1 . 1 70 70 ALA HA H 1 4.0438 0.0245 . 1 . . . . . 70 ALA HA . 52377 1 532 . 1 . 1 70 70 ALA HB1 H 1 1.4931 0.0088 . 1 . . . . . 70 ALA HB# . 52377 1 533 . 1 . 1 70 70 ALA HB2 H 1 1.4931 0.0088 . 1 . . . . . 70 ALA HB# . 52377 1 534 . 1 . 1 70 70 ALA HB3 H 1 1.4931 0.0088 . 1 . . . . . 70 ALA HB# . 52377 1 535 . 1 . 1 70 70 ALA C C 13 179.254 0.0 . 1 . . . . . 70 ALA C . 52377 1 536 . 1 . 1 70 70 ALA CA C 13 54.9464 0.0942 . 1 . . . . . 70 ALA CA . 52377 1 537 . 1 . 1 70 70 ALA CB C 13 17.931 0.0441 . 1 . . . . . 70 ALA CB . 52377 1 538 . 1 . 1 70 70 ALA N N 15 121.2579 0.0886 . 1 . . . . . 70 ALA N . 52377 1 539 . 1 . 1 71 71 GLN H H 1 8.1267 0.5506 . 1 . . . . . 71 GLN H . 52377 1 540 . 1 . 1 71 71 GLN HA H 1 4.1343 0.0155 . 1 . . . . . 71 GLN HA . 52377 1 541 . 1 . 1 71 71 GLN HB2 H 1 2.7176 0.0093 . 2 . . . . . 71 GLN HB2 . 52377 1 542 . 1 . 1 71 71 GLN HB3 H 1 1.8018 0.0102 . 2 . . . . . 71 GLN HB3 . 52377 1 543 . 1 . 1 71 71 GLN C C 13 178.725 0.0 . 1 . . . . . 71 GLN C . 52377 1 544 . 1 . 1 71 71 GLN CA C 13 58.17 0.088 . 1 . . . . . 71 GLN CA . 52377 1 545 . 1 . 1 71 71 GLN CB C 13 28.4383 0.0199 . 1 . . . . . 71 GLN CB . 52377 1 546 . 1 . 1 71 71 GLN N N 15 115.2673 0.116 . 1 . . . . . 71 GLN N . 52377 1 547 . 1 . 1 72 72 LEU H H 1 8.3925 0.2358 . 1 . . . . . 72 LEU H . 52377 1 548 . 1 . 1 72 72 LEU HA H 1 4.3521 0.0 . 1 . . . . . 72 LEU HA . 52377 1 549 . 1 . 1 72 72 LEU HB2 H 1 1.8545 0.0 . 2 . . . . . 72 LEU HB2 . 52377 1 550 . 1 . 1 72 72 LEU HB3 H 1 1.5114 0.0 . 2 . . . . . 72 LEU HB3 . 52377 1 551 . 1 . 1 72 72 LEU C C 13 177.724 0.0 . 1 . . . . . 72 LEU C . 52377 1 552 . 1 . 1 72 72 LEU CA C 13 56.1568 0.0692 . 1 . . . . . 72 LEU CA . 52377 1 553 . 1 . 1 72 72 LEU CB C 13 43.4835 0.0371 . 1 . . . . . 72 LEU CB . 52377 1 554 . 1 . 1 72 72 LEU N N 15 115.26 0.3423 . 1 . . . . . 72 LEU N . 52377 1 555 . 1 . 1 73 73 GLY H H 1 7.9911 0.3001 . 1 . . . . . 73 GLY H . 52377 1 556 . 1 . 1 73 73 GLY HA2 H 1 4.1046 0.0096 . 2 . . . . . 73 GLY HA2 . 52377 1 557 . 1 . 1 73 73 GLY HA3 H 1 3.552 0.0038 . 2 . . . . . 73 GLY HA3 . 52377 1 558 . 1 . 1 73 73 GLY C C 13 173.974 0.0 . 1 . . . . . 73 GLY C . 52377 1 559 . 1 . 1 73 73 GLY CA C 13 46.1039 0.0223 . 1 . . . . . 73 GLY CA . 52377 1 560 . 1 . 1 73 73 GLY N N 15 107.7272 0.116 . 1 . . . . . 73 GLY N . 52377 1 561 . 1 . 1 74 74 GLN H H 1 7.2402 0.2628 . 1 . . . . . 74 GLN H . 52377 1 562 . 1 . 1 74 74 GLN HA H 1 4.2312 0.0112 . 1 . . . . . 74 GLN HA . 52377 1 563 . 1 . 1 74 74 GLN HB2 H 1 2.2568 0.0113 . 2 . . . . . 74 GLN HB2 . 52377 1 564 . 1 . 1 74 74 GLN HB3 H 1 2.0313 0.0104 . 2 . . . . . 74 GLN HB3 . 52377 1 565 . 1 . 1 74 74 GLN C C 13 176.602 0.0 . 1 . . . . . 74 GLN C . 52377 1 566 . 1 . 1 74 74 GLN CA C 13 57.1375 0.0327 . 1 . . . . . 74 GLN CA . 52377 1 567 . 1 . 1 74 74 GLN CB C 13 29.4033 0.0368 . 1 . . . . . 74 GLN CB . 52377 1 568 . 1 . 1 74 74 GLN N N 15 117.708 0.0886 . 1 . . . . . 74 GLN N . 52377 1 569 . 1 . 1 75 75 GLY H H 1 8.8975 0.0566 . 1 . . . . . 75 GLY H . 52377 1 570 . 1 . 1 75 75 GLY HA2 H 1 4.0329 0.0112 . 2 . . . . . 75 GLY HA2 . 52377 1 571 . 1 . 1 75 75 GLY HA3 H 1 4.0011 0.009 . 2 . . . . . 75 GLY HA3 . 52377 1 572 . 1 . 1 75 75 GLY C C 13 174.177 0.0 . 1 . . . . . 75 GLY C . 52377 1 573 . 1 . 1 75 75 GLY CA C 13 45.5631 0.0167 . 1 . . . . . 75 GLY CA . 52377 1 574 . 1 . 1 75 75 GLY N N 15 111.1081 0.3086 . 1 . . . . . 75 GLY N . 52377 1 575 . 1 . 1 76 76 LYS H H 1 8.0397 0.1703 . 1 . . . . . 76 LYS H . 52377 1 576 . 1 . 1 76 76 LYS HA H 1 4.4847 0.0087 . 1 . . . . . 76 LYS HA . 52377 1 577 . 1 . 1 76 76 LYS HB2 H 1 1.8513 0.0105 . 2 . . . . . 76 LYS HB2 . 52377 1 578 . 1 . 1 76 76 LYS HB3 H 1 1.7415 0.0097 . 2 . . . . . 76 LYS HB3 . 52377 1 579 . 1 . 1 76 76 LYS C C 13 176.094 0.0 . 1 . . . . . 76 LYS C . 52377 1 580 . 1 . 1 76 76 LYS CA C 13 55.2124 0.0315 . 1 . . . . . 76 LYS CA . 52377 1 581 . 1 . 1 76 76 LYS CB C 13 32.9149 0.0254 . 1 . . . . . 76 LYS CB . 52377 1 582 . 1 . 1 76 76 LYS N N 15 120.5122 0.3298 . 1 . . . . . 76 LYS N . 52377 1 583 . 1 . 1 77 77 GLU H H 1 8.5329 0.0212 . 1 . . . . . 77 GLU H . 52377 1 584 . 1 . 1 77 77 GLU HA H 1 4.1367 0.0052 . 1 . . . . . 77 GLU HA . 52377 1 585 . 1 . 1 77 77 GLU HB2 H 1 2.0084 0.0076 . 1 . . . . . 77 GLU HB# . 52377 1 586 . 1 . 1 77 77 GLU HB3 H 1 2.0084 0.0076 . 1 . . . . . 77 GLU HB# . 52377 1 587 . 1 . 1 77 77 GLU C C 13 176.625 0.0 . 1 . . . . . 77 GLU C . 52377 1 588 . 1 . 1 77 77 GLU CA C 13 58.2013 0.0727 . 1 . . . . . 77 GLU CA . 52377 1 589 . 1 . 1 77 77 GLU CB C 13 29.8313 0.0268 . 1 . . . . . 77 GLU CB . 52377 1 590 . 1 . 1 77 77 GLU N N 15 121.8535 0.4057 . 1 . . . . . 77 GLU N . 52377 1 591 . 1 . 1 78 78 ASP H H 1 8.3545 0.034 . 1 . . . . . 78 ASP H . 52377 1 592 . 1 . 1 78 78 ASP HA H 1 4.7198 0.0088 . 1 . . . . . 78 ASP HA . 52377 1 593 . 1 . 1 78 78 ASP HB2 H 1 2.8792 0.0 . 2 . . . . . 78 ASP HB2 . 52377 1 594 . 1 . 1 78 78 ASP HB3 H 1 2.6334 0.0 . 2 . . . . . 78 ASP HB3 . 52377 1 595 . 1 . 1 78 78 ASP C C 13 176.834 0.0 . 1 . . . . . 78 ASP C . 52377 1 596 . 1 . 1 78 78 ASP CA C 13 53.6347 0.0572 . 1 . . . . . 78 ASP CA . 52377 1 597 . 1 . 1 78 78 ASP CB C 13 40.7333 0.0177 . 1 . . . . . 78 ASP CB . 52377 1 598 . 1 . 1 78 78 ASP N N 15 119.018 0.5579 . 1 . . . . . 78 ASP N . 52377 1 599 . 1 . 1 79 79 LYS H H 1 8.5327 0.5935 . 1 . . . . . 79 LYS H . 52377 1 600 . 1 . 1 79 79 LYS HA H 1 4.1042 0.0083 . 1 . . . . . 79 LYS HA . 52377 1 601 . 1 . 1 79 79 LYS HB2 H 1 1.9219 0.0104 . 2 . . . . . 79 LYS HB2 . 52377 1 602 . 1 . 1 79 79 LYS HB3 H 1 1.7503 0.0092 . 2 . . . . . 79 LYS HB3 . 52377 1 603 . 1 . 1 79 79 LYS C C 13 177.732 0.0 . 1 . . . . . 79 LYS C . 52377 1 604 . 1 . 1 79 79 LYS CA C 13 58.1871 0.0692 . 1 . . . . . 79 LYS CA . 52377 1 605 . 1 . 1 79 79 LYS CB C 13 32.7883 0.0467 . 1 . . . . . 79 LYS CB . 52377 1 606 . 1 . 1 79 79 LYS N N 15 124.7957 0.4057 . 1 . . . . . 79 LYS N . 52377 1 607 . 1 . 1 80 80 ALA H H 1 8.1981 0.0108 . 1 . . . . . 80 ALA H . 52377 1 608 . 1 . 1 80 80 ALA HA H 1 4.0751 0.01 . 1 . . . . . 80 ALA HA . 52377 1 609 . 1 . 1 80 80 ALA HB1 H 1 1.4989 0.0122 . 1 . . . . . 80 ALA HB# . 52377 1 610 . 1 . 1 80 80 ALA HB2 H 1 1.4989 0.0122 . 1 . . . . . 80 ALA HB# . 52377 1 611 . 1 . 1 80 80 ALA HB3 H 1 1.4989 0.0122 . 1 . . . . . 80 ALA HB# . 52377 1 612 . 1 . 1 80 80 ALA C C 13 180.506 0.0 . 1 . . . . . 80 ALA C . 52377 1 613 . 1 . 1 80 80 ALA CA C 13 55.7527 0.0555 . 1 . . . . . 80 ALA CA . 52377 1 614 . 1 . 1 80 80 ALA CB C 13 18.2553 0.0324 . 1 . . . . . 80 ALA CB . 52377 1 615 . 1 . 1 80 80 ALA N N 15 123.0388 0.2 . 1 . . . . . 80 ALA N . 52377 1 616 . 1 . 1 81 81 ALA H H 1 8.144 0.0697 . 1 . . . . . 81 ALA H . 52377 1 617 . 1 . 1 81 81 ALA HA H 1 4.1103 0.0 . 1 . . . . . 81 ALA HA . 52377 1 618 . 1 . 1 81 81 ALA HB1 H 1 1.4065 0.0 . 1 . . . . . 81 ALA HB# . 52377 1 619 . 1 . 1 81 81 ALA HB2 H 1 1.4065 0.0 . 1 . . . . . 81 ALA HB# . 52377 1 620 . 1 . 1 81 81 ALA HB3 H 1 1.4065 0.0 . 1 . . . . . 81 ALA HB# . 52377 1 621 . 1 . 1 81 81 ALA C C 13 179.557 0.0 . 1 . . . . . 81 ALA C . 52377 1 622 . 1 . 1 81 81 ALA CA C 13 54.7124 0.0251 . 1 . . . . . 81 ALA CA . 52377 1 623 . 1 . 1 81 81 ALA CB C 13 17.949 0.0 . 1 . . . . . 81 ALA CB . 52377 1 624 . 1 . 1 81 81 ALA N N 15 122.6006 0.1228 . 1 . . . . . 81 ALA N . 52377 1 625 . 1 . 1 82 82 LEU H H 1 7.5843 0.0564 . 1 . . . . . 82 LEU H . 52377 1 626 . 1 . 1 82 82 LEU HA H 1 4.2283 0.0 . 1 . . . . . 82 LEU HA . 52377 1 627 . 1 . 1 82 82 LEU HB2 H 1 1.7437 0.0099 . 2 . . . . . 82 LEU HB2 . 52377 1 628 . 1 . 1 82 82 LEU HB3 H 1 1.6718 0.0109 . 2 . . . . . 82 LEU HB3 . 52377 1 629 . 1 . 1 82 82 LEU C C 13 178.026 0.0 . 1 . . . . . 82 LEU C . 52377 1 630 . 1 . 1 82 82 LEU CA C 13 57.8117 0.0883 . 1 . . . . . 82 LEU CA . 52377 1 631 . 1 . 1 82 82 LEU CB C 13 42.2672 0.0502 . 1 . . . . . 82 LEU CB . 52377 1 632 . 1 . 1 82 82 LEU N N 15 118.7504 0.3129 . 1 . . . . . 82 LEU N . 52377 1 633 . 1 . 1 83 83 LYS H H 1 8.235 0.047 . 1 . . . . . 83 LYS H . 52377 1 634 . 1 . 1 83 83 LYS HA H 1 3.5709 0.0101 . 1 . . . . . 83 LYS HA . 52377 1 635 . 1 . 1 83 83 LYS HB2 H 1 1.9362 0.0129 . 2 . . . . . 83 LYS HB2 . 52377 1 636 . 1 . 1 83 83 LYS HB3 H 1 1.7415 0.0081 . 2 . . . . . 83 LYS HB3 . 52377 1 637 . 1 . 1 83 83 LYS C C 13 177.431 0.0 . 1 . . . . . 83 LYS C . 52377 1 638 . 1 . 1 83 83 LYS CA C 13 60.4045 0.0326 . 1 . . . . . 83 LYS CA . 52377 1 639 . 1 . 1 83 83 LYS CB C 13 32.7077 0.0323 . 1 . . . . . 83 LYS CB . 52377 1 640 . 1 . 1 83 83 LYS N N 15 117.7962 0.1676 . 1 . . . . . 83 LYS N . 52377 1 641 . 1 . 1 84 84 ALA H H 1 7.7096 0.0554 . 1 . . . . . 84 ALA H . 52377 1 642 . 1 . 1 84 84 ALA HA H 1 4.2157 0.0 . 1 . . . . . 84 ALA HA . 52377 1 643 . 1 . 1 84 84 ALA HB1 H 1 1.4921 0.0 . 1 . . . . . 84 ALA HB# . 52377 1 644 . 1 . 1 84 84 ALA HB2 H 1 1.4921 0.0 . 1 . . . . . 84 ALA HB# . 52377 1 645 . 1 . 1 84 84 ALA HB3 H 1 1.4921 0.0 . 1 . . . . . 84 ALA HB# . 52377 1 646 . 1 . 1 84 84 ALA C C 13 180.499 0.0 . 1 . . . . . 84 ALA C . 52377 1 647 . 1 . 1 84 84 ALA CA C 13 55.0947 0.0133 . 1 . . . . . 84 ALA CA . 52377 1 648 . 1 . 1 84 84 ALA CB C 13 17.773 0.0 . 1 . . . . . 84 ALA CB . 52377 1 649 . 1 . 1 84 84 ALA N N 15 119.2152 0.1485 . 1 . . . . . 84 ALA N . 52377 1 650 . 1 . 1 85 85 ASP H H 1 7.9686 0.3226 . 1 . . . . . 85 ASP H . 52377 1 651 . 1 . 1 85 85 ASP HA H 1 4.451 0.0 . 1 . . . . . 85 ASP HA . 52377 1 652 . 1 . 1 85 85 ASP HB2 H 1 2.9716 0.0 . 2 . . . . . 85 ASP HB2 . 52377 1 653 . 1 . 1 85 85 ASP HB3 H 1 2.4517 0.0 . 2 . . . . . 85 ASP HB3 . 52377 1 654 . 1 . 1 85 85 ASP C C 13 179.16 0.0 . 1 . . . . . 85 ASP C . 52377 1 655 . 1 . 1 85 85 ASP CA C 13 57.5763 0.0616 . 1 . . . . . 85 ASP CA . 52377 1 656 . 1 . 1 85 85 ASP CB C 13 40.7141 0.0213 . 1 . . . . . 85 ASP CB . 52377 1 657 . 1 . 1 85 85 ASP N N 15 119.3631 0.196 . 1 . . . . . 85 ASP N . 52377 1 658 . 1 . 1 86 86 ILE H H 1 8.2569 0.0398 . 1 . . . . . 86 ILE H . 52377 1 659 . 1 . 1 86 86 ILE HA H 1 3.4079 0.0 . 1 . . . . . 86 ILE HA . 52377 1 660 . 1 . 1 86 86 ILE HB H 1 1.8762 0.0 . 1 . . . . . 86 ILE HB . 52377 1 661 . 1 . 1 86 86 ILE C C 13 177.899 0.0 . 1 . . . . . 86 ILE C . 52377 1 662 . 1 . 1 86 86 ILE CA C 13 65.6132 0.1008 . 1 . . . . . 86 ILE CA . 52377 1 663 . 1 . 1 86 86 ILE CB C 13 37.7793 0.0459 . 1 . . . . . 86 ILE CB . 52377 1 664 . 1 . 1 86 86 ILE N N 15 119.9263 0.1863 . 1 . . . . . 86 ILE N . 52377 1 665 . 1 . 1 87 87 GLU H H 1 8.763 1.0465 . 1 . . . . . 87 GLU H . 52377 1 666 . 1 . 1 87 87 GLU HA H 1 3.8478 0.0071 . 1 . . . . . 87 GLU HA . 52377 1 667 . 1 . 1 87 87 GLU HB2 H 1 2.1886 0.0145 . 2 . . . . . 87 GLU HB2 . 52377 1 668 . 1 . 1 87 87 GLU HB3 H 1 2.0329 0.012 . 2 . . . . . 87 GLU HB3 . 52377 1 669 . 1 . 1 87 87 GLU C C 13 179.119 0.0 . 1 . . . . . 87 GLU C . 52377 1 670 . 1 . 1 87 87 GLU CA C 13 60.2471 0.0602 . 1 . . . . . 87 GLU CA . 52377 1 671 . 1 . 1 87 87 GLU CB C 13 29.5204 0.0454 . 1 . . . . . 87 GLU CB . 52377 1 672 . 1 . 1 87 87 GLU N N 15 117.6824 2.8529 . 1 . . . . . 87 GLU N . 52377 1 673 . 1 . 1 88 88 LYS H H 1 7.7204 0.0854 . 1 . . . . . 88 LYS H . 52377 1 674 . 1 . 1 88 88 LYS HA H 1 4.1054 0.0 . 1 . . . . . 88 LYS HA . 52377 1 675 . 1 . 1 88 88 LYS HB2 H 1 1.9954 0.0107 . 2 . . . . . 88 LYS HB2 . 52377 1 676 . 1 . 1 88 88 LYS HB3 H 1 1.938 0.0092 . 2 . . . . . 88 LYS HB3 . 52377 1 677 . 1 . 1 88 88 LYS C C 13 178.247 0.0 . 1 . . . . . 88 LYS C . 52377 1 678 . 1 . 1 88 88 LYS CA C 13 58.4681 0.0025 . 1 . . . . . 88 LYS CA . 52377 1 679 . 1 . 1 88 88 LYS CB C 13 32.6529 0.0396 . 1 . . . . . 88 LYS CB . 52377 1 680 . 1 . 1 88 88 LYS N N 15 116.1284 0.0584 . 1 . . . . . 88 LYS N . 52377 1 681 . 1 . 1 89 89 CYS H H 1 7.3517 0.0049 . 1 . . . . . 89 c H . 52377 1 682 . 1 . 1 89 89 CYS HA H 1 5.0675 0.0 . 1 . . . . . 89 c HA . 52377 1 683 . 1 . 1 89 89 CYS HB2 H 1 3.5026 0.0 . 2 . . . . . 89 c HB2 . 52377 1 684 . 1 . 1 89 89 CYS HB3 H 1 2.626 0.0 . 2 . . . . . 89 c HB3 . 52377 1 685 . 1 . 1 89 89 CYS C C 13 174.423 0.0 . 1 . . . . . 89 c C . 52377 1 686 . 1 . 1 89 89 CYS CA C 13 53.0671 0.0174 . 1 . . . . . 89 c CA . 52377 1 687 . 1 . 1 89 89 CYS CB C 13 38.5181 0.0108 . 1 . . . . . 89 c CB . 52377 1 688 . 1 . 1 89 89 CYS N N 15 114.1026 0.0905 . 1 . . . . . 89 c N . 52377 1 689 . 1 . 1 90 90 ALA H H 1 7.903 0.1348 . 1 . . . . . 90 ALA H . 52377 1 690 . 1 . 1 90 90 ALA HA H 1 4.4342 0.0 . 1 . . . . . 90 ALA HA . 52377 1 691 . 1 . 1 90 90 ALA HB1 H 1 1.2249 0.0 . 1 . . . . . 90 ALA HB# . 52377 1 692 . 1 . 1 90 90 ALA HB2 H 1 1.2249 0.0 . 1 . . . . . 90 ALA HB# . 52377 1 693 . 1 . 1 90 90 ALA HB3 H 1 1.2249 0.0 . 1 . . . . . 90 ALA HB# . 52377 1 694 . 1 . 1 90 90 ALA C C 13 175.143 0.0 . 1 . . . . . 90 ALA C . 52377 1 695 . 1 . 1 90 90 ALA CA C 13 51.0214 0.0195 . 1 . . . . . 90 ALA CA . 52377 1 696 . 1 . 1 90 90 ALA CB C 13 16.821 0.0 . 1 . . . . . 90 ALA CB . 52377 1 697 . 1 . 1 90 90 ALA N N 15 127.7744 0.6671 . 1 . . . . . 90 ALA N . 52377 1 698 . 1 . 1 91 91 ASP H H 1 7.9101 0.0956 . 1 . . . . . 91 ASP H . 52377 1 699 . 1 . 1 91 91 ASP HA H 1 4.9156 0.001 . 1 . . . . . 91 ASP HA . 52377 1 700 . 1 . 1 91 91 ASP HB2 H 1 3.3771 0.0006 . 2 . . . . . 91 ASP HB2 . 52377 1 701 . 1 . 1 91 91 ASP HB3 H 1 2.7426 0.0007 . 2 . . . . . 91 ASP HB3 . 52377 1 702 . 1 . 1 91 91 ASP C C 13 176.485 0.0 . 1 . . . . . 91 ASP C . 52377 1 703 . 1 . 1 91 91 ASP CA C 13 54.32 0.0709 . 1 . . . . . 91 ASP CA . 52377 1 704 . 1 . 1 91 91 ASP CB C 13 42.9768 0.0364 . 1 . . . . . 91 ASP CB . 52377 1 705 . 1 . 1 91 91 ASP N N 15 120.3552 0.3493 . 1 . . . . . 91 ASP N . 52377 1 706 . 1 . 1 92 92 LYS H H 1 8.9093 0.1348 . 1 . . . . . 92 LYS H . 52377 1 707 . 1 . 1 92 92 LYS HA H 1 4.7371 0.0 . 1 . . . . . 92 LYS HA . 52377 1 708 . 1 . 1 92 92 LYS HB2 H 1 2.1554 0.0 . 2 . . . . . 92 LYS HB2 . 52377 1 709 . 1 . 1 92 92 LYS HB3 H 1 1.7906 0.0 . 2 . . . . . 92 LYS HB3 . 52377 1 710 . 1 . 1 92 92 LYS C C 13 178.816 0.0 . 1 . . . . . 92 LYS C . 52377 1 711 . 1 . 1 92 92 LYS CA C 13 56.032 0.1044 . 1 . . . . . 92 LYS CA . 52377 1 712 . 1 . 1 92 92 LYS CB C 13 31.5103 0.0247 . 1 . . . . . 92 LYS CB . 52377 1 713 . 1 . 1 92 92 LYS N N 15 118.6631 0.1863 . 1 . . . . . 92 LYS N . 52377 1 714 . 1 . 1 93 93 ASN H H 1 9.5943 0.9749 . 1 . . . . . 93 ASN H . 52377 1 715 . 1 . 1 93 93 ASN HA H 1 3.847 0.0061 . 1 . . . . . 93 ASN HA . 52377 1 716 . 1 . 1 93 93 ASN HB2 H 1 1.6165 0.0102 . 2 . . . . . 93 ASN HB2 . 52377 1 717 . 1 . 1 93 93 ASN HB3 H 1 -0.681 4.0025 . 2 . . . . . 93 ASN HB3 . 52377 1 718 . 1 . 1 93 93 ASN C C 13 177.655 0.0 . 1 . . . . . 93 ASN C . 52377 1 719 . 1 . 1 93 93 ASN CA C 13 52.8322 0.0472 . 1 . . . . . 93 ASN CA . 52377 1 720 . 1 . 1 93 93 ASN CB C 13 34.0915 0.0224 . 1 . . . . . 93 ASN CB . 52377 1 721 . 1 . 1 93 93 ASN N N 15 119.5349 1.2668 . 1 . . . . . 93 ASN N . 52377 1 722 . 1 . 1 94 94 GLU H H 1 9.3135 0.5339 . 1 . . . . . 94 GLU H . 52377 1 723 . 1 . 1 94 94 GLU HA H 1 3.8723 0.0 . 1 . . . . . 94 GLU HA . 52377 1 724 . 1 . 1 94 94 GLU HB2 H 1 1.9676 0.0105 . 2 . . . . . 94 GLU HB2 . 52377 1 725 . 1 . 1 94 94 GLU HB3 H 1 1.9099 0.0089 . 2 . . . . . 94 GLU HB3 . 52377 1 726 . 1 . 1 94 94 GLU C C 13 178.076 0.0 . 1 . . . . . 94 GLU C . 52377 1 727 . 1 . 1 94 94 GLU CA C 13 60.0885 0.0685 . 1 . . . . . 94 GLU CA . 52377 1 728 . 1 . 1 94 94 GLU CB C 13 28.8749 0.0218 . 1 . . . . . 94 GLU CB . 52377 1 729 . 1 . 1 94 94 GLU N N 15 121.1601 0.1863 . 1 . . . . . 94 GLU N . 52377 1 730 . 1 . 1 95 95 GLN H H 1 9.5955 0.1161 . 1 . . . . . 95 GLN H . 52377 1 731 . 1 . 1 95 95 GLN HA H 1 4.1137 0.0 . 1 . . . . . 95 GLN HA . 52377 1 732 . 1 . 1 95 95 GLN HB2 H 1 2.1905 0.0 . 2 . . . . . 95 GLN HB2 . 52377 1 733 . 1 . 1 95 95 GLN HB3 H 1 1.8597 0.0 . 2 . . . . . 95 GLN HB3 . 52377 1 734 . 1 . 1 95 95 GLN C C 13 175.393 0.0 . 1 . . . . . 95 GLN C . 52377 1 735 . 1 . 1 95 95 GLN CA C 13 56.6451 0.0065 . 1 . . . . . 95 GLN CA . 52377 1 736 . 1 . 1 95 95 GLN CB C 13 27.951 0.0896 . 1 . . . . . 95 GLN CB . 52377 1 737 . 1 . 1 95 95 GLN N N 15 115.9068 0.1006 . 1 . . . . . 95 GLN N . 52377 1 738 . 1 . 1 96 96 LYS H H 1 7.9906 0.0094 . 1 . . . . . 96 LYS H . 52377 1 739 . 1 . 1 96 96 LYS HA H 1 3.5826 0.0128 . 1 . . . . . 96 LYS HA . 52377 1 740 . 1 . 1 96 96 LYS HB2 H 1 1.9635 0.0127 . 2 . . . . . 96 LYS HB2 . 52377 1 741 . 1 . 1 96 96 LYS HB3 H 1 1.7884 0.001 . 2 . . . . . 96 LYS HB3 . 52377 1 742 . 1 . 1 96 96 LYS C C 13 176.103 0.0 . 1 . . . . . 96 LYS C . 52377 1 743 . 1 . 1 96 96 LYS CA C 13 56.7 0.0607 . 1 . . . . . 96 LYS CA . 52377 1 744 . 1 . 1 96 96 LYS CB C 13 28.8386 0.0206 . 1 . . . . . 96 LYS CB . 52377 1 745 . 1 . 1 96 96 LYS N N 15 117.6686 0.0848 . 1 . . . . . 96 LYS N . 52377 1 746 . 1 . 1 97 97 SER H H 1 8.7867 0.0203 . 1 . . . . . 97 SER H . 52377 1 747 . 1 . 1 97 97 SER CA C 13 58.2887 0.0 . 1 . . . . . 97 SER CA . 52377 1 748 . 1 . 1 97 97 SER CB C 13 61.8495 0.0 . 1 . . . . . 97 SER CB . 52377 1 749 . 1 . 1 97 97 SER N N 15 116.2821 0.1006 . 1 . . . . . 97 SER N . 52377 1 750 . 1 . 1 98 98 PRO HA H 1 4.5711 0.0 . 1 . . . . . 98 PRO HA . 52377 1 751 . 1 . 1 98 98 PRO HB2 H 1 2.5486 0.0 . 2 . . . . . 98 PRO HB2 . 52377 1 752 . 1 . 1 98 98 PRO HB3 H 1 2.0166 0.0 . 2 . . . . . 98 PRO HB3 . 52377 1 753 . 1 . 1 98 98 PRO C C 13 176.712 0.0 . 1 . . . . . 98 PRO C . 52377 1 754 . 1 . 1 98 98 PRO CA C 13 63.162 0.0446 . 1 . . . . . 98 PRO CA . 52377 1 755 . 1 . 1 98 98 PRO CB C 13 32.662 0.0489 . 1 . . . . . 98 PRO CB . 52377 1 756 . 1 . 1 99 99 ALA H H 1 9.0249 0.0087 . 1 . . . . . 99 ALA H . 52377 1 757 . 1 . 1 99 99 ALA HA H 1 4.4864 0.0 . 1 . . . . . 99 ALA HA . 52377 1 758 . 1 . 1 99 99 ALA HB1 H 1 1.8185 0.0 . 1 . . . . . 99 ALA HB# . 52377 1 759 . 1 . 1 99 99 ALA HB2 H 1 1.8185 0.0 . 1 . . . . . 99 ALA HB# . 52377 1 760 . 1 . 1 99 99 ALA HB3 H 1 1.8185 0.0 . 1 . . . . . 99 ALA HB# . 52377 1 761 . 1 . 1 99 99 ALA C C 13 178.246 0.0 . 1 . . . . . 99 ALA C . 52377 1 762 . 1 . 1 99 99 ALA CA C 13 56.5142 0.0082 . 1 . . . . . 99 ALA CA . 52377 1 763 . 1 . 1 99 99 ALA CB C 13 19.242 0.0415 . 1 . . . . . 99 ALA CB . 52377 1 764 . 1 . 1 99 99 ALA N N 15 125.3047 3.9168 . 1 . . . . . 99 ALA N . 52377 1 765 . 1 . 1 100 100 ASN H H 1 8.7629 0.0094 . 1 . . . . . 100 ASN H . 52377 1 766 . 1 . 1 100 100 ASN HA H 1 4.0915 0.0 . 1 . . . . . 100 ASN HA . 52377 1 767 . 1 . 1 100 100 ASN HB2 H 1 3.0736 0.0107 . 2 . . . . . 100 ASN HB2 . 52377 1 768 . 1 . 1 100 100 ASN HB3 H 1 2.4936 0.0097 . 2 . . . . . 100 ASN HB3 . 52377 1 769 . 1 . 1 100 100 ASN C C 13 176.801 0.0 . 1 . . . . . 100 ASN C . 52377 1 770 . 1 . 1 100 100 ASN CA C 13 56.3421 0.0469 . 1 . . . . . 100 ASN CA . 52377 1 771 . 1 . 1 100 100 ASN CB C 13 36.1403 0.0296 . 1 . . . . . 100 ASN CB . 52377 1 772 . 1 . 1 100 100 ASN N N 15 114.0794 0.9666 . 1 . . . . . 100 ASN N . 52377 1 773 . 1 . 1 101 101 GLU H H 1 7.3923 0.0087 . 1 . . . . . 101 GLU H . 52377 1 774 . 1 . 1 101 101 GLU HA H 1 4.0867 0.001 . 1 . . . . . 101 GLU HA . 52377 1 775 . 1 . 1 101 101 GLU HB2 H 1 2.1546 0.0003 . 2 . . . . . 101 GLU HB2 . 52377 1 776 . 1 . 1 101 101 GLU HB3 H 1 2.0477 0.0005 . 2 . . . . . 101 GLU HB3 . 52377 1 777 . 1 . 1 101 101 GLU C C 13 177.732 0.0 . 1 . . . . . 101 GLU C . 52377 1 778 . 1 . 1 101 101 GLU CA C 13 58.8952 0.1106 . 1 . . . . . 101 GLU CA . 52377 1 779 . 1 . 1 101 101 GLU CB C 13 30.294 0.0369 . 1 . . . . . 101 GLU CB . 52377 1 780 . 1 . 1 101 101 GLU N N 15 123.3848 0.3936 . 1 . . . . . 101 GLU N . 52377 1 781 . 1 . 1 102 102 TRP H H 1 8.1946 0.0093 . 1 . . . . . 102 TRP H . 52377 1 782 . 1 . 1 102 102 TRP HA H 1 4.6066 0.0101 . 1 . . . . . 102 TRP HA . 52377 1 783 . 1 . 1 102 102 TRP HB2 H 1 3.9238 0.0102 . 2 . . . . . 102 TRP HB2 . 52377 1 784 . 1 . 1 102 102 TRP HB3 H 1 2.8639 0.0098 . 2 . . . . . 102 TRP HB3 . 52377 1 785 . 1 . 1 102 102 TRP C C 13 177.353 0.0 . 1 . . . . . 102 TRP C . 52377 1 786 . 1 . 1 102 102 TRP CA C 13 58.3717 0.0745 . 1 . . . . . 102 TRP CA . 52377 1 787 . 1 . 1 102 102 TRP CB C 13 30.1954 0.0598 . 1 . . . . . 102 TRP CB . 52377 1 788 . 1 . 1 102 102 TRP N N 15 123.3869 0.1098 . 1 . . . . . 102 TRP N . 52377 1 789 . 1 . 1 103 103 ALA H H 1 8.1555 0.0035 . 1 . . . . . 103 ALA H . 52377 1 790 . 1 . 1 103 103 ALA HA H 1 3.5181 0.01 . 1 . . . . . 103 ALA HA . 52377 1 791 . 1 . 1 103 103 ALA HB1 H 1 0.2 0.0 . 1 . . . . . 103 ALA HB# . 52377 1 792 . 1 . 1 103 103 ALA HB2 H 1 0.2 0.0 . 1 . . . . . 103 ALA HB# . 52377 1 793 . 1 . 1 103 103 ALA HB3 H 1 0.2 0.0 . 1 . . . . . 103 ALA HB# . 52377 1 794 . 1 . 1 103 103 ALA C C 13 179.474 0.0 . 1 . . . . . 103 ALA C . 52377 1 795 . 1 . 1 103 103 ALA CA C 13 53.9631 0.0596 . 1 . . . . . 103 ALA CA . 52377 1 796 . 1 . 1 103 103 ALA CB C 13 15.6745 0.0415 . 1 . . . . . 103 ALA CB . 52377 1 797 . 1 . 1 103 103 ALA N N 15 117.8075 0.1099 . 1 . . . . . 103 ALA N . 52377 1 798 . 1 . 1 104 104 PHE H H 1 7.6621 0.0276 . 1 . . . . . 104 PHE H . 52377 1 799 . 1 . 1 104 104 PHE HA H 1 4.1648 0.2941 . 1 . . . . . 104 PHE HA . 52377 1 800 . 1 . 1 104 104 PHE HB2 H 1 3.3368 0.01 . 2 . . . . . 104 PHE HB2 . 52377 1 801 . 1 . 1 104 104 PHE HB3 H 1 3.1059 0.0102 . 2 . . . . . 104 PHE HB3 . 52377 1 802 . 1 . 1 104 104 PHE C C 13 176.372 0.0 . 1 . . . . . 104 PHE C . 52377 1 803 . 1 . 1 104 104 PHE CA C 13 62.0928 0.0399 . 1 . . . . . 104 PHE CA . 52377 1 804 . 1 . 1 104 104 PHE CB C 13 40.4746 0.0292 . 1 . . . . . 104 PHE CB . 52377 1 805 . 1 . 1 104 104 PHE N N 15 116.7037 0.1118 . 1 . . . . . 104 PHE N . 52377 1 806 . 1 . 1 105 105 ARG H H 1 8.875 0.458 . 1 . . . . . 105 ARG H . 52377 1 807 . 1 . 1 105 105 ARG HA H 1 4.1472 0.0031 . 1 . . . . . 105 ARG HA . 52377 1 808 . 1 . 1 105 105 ARG HB2 H 1 2.492 0.0116 . 2 . . . . . 105 ARG HB2 . 52377 1 809 . 1 . 1 105 105 ARG HB3 H 1 2.1355 0.0059 . 2 . . . . . 105 ARG HB3 . 52377 1 810 . 1 . 1 105 105 ARG C C 13 180.463 0.0 . 1 . . . . . 105 ARG C . 52377 1 811 . 1 . 1 105 105 ARG CA C 13 59.9459 0.1821 . 1 . . . . . 105 ARG CA . 52377 1 812 . 1 . 1 105 105 ARG CB C 13 30.1289 0.0328 . 1 . . . . . 105 ARG CB . 52377 1 813 . 1 . 1 105 105 ARG N N 15 119.5077 0.1099 . 1 . . . . . 105 ARG N . 52377 1 814 . 1 . 1 106 106 GLY H H 1 8.2055 0.2229 . 1 . . . . . 106 GLY H . 52377 1 815 . 1 . 1 106 106 GLY HA2 H 1 4.0546 0.0 . 2 . . . . . 106 GLY HA2 . 52377 1 816 . 1 . 1 106 106 GLY HA3 H 1 3.8289 0.0 . 2 . . . . . 106 GLY HA3 . 52377 1 817 . 1 . 1 106 106 GLY C C 13 175.104 0.0 . 1 . . . . . 106 GLY C . 52377 1 818 . 1 . 1 106 106 GLY CA C 13 48.2038 0.0195 . 1 . . . . . 106 GLY CA . 52377 1 819 . 1 . 1 106 106 GLY N N 15 106.4761 0.1086 . 1 . . . . . 106 GLY N . 52377 1 820 . 1 . 1 107 107 PHE H H 1 7.998 0.0704 . 1 . . . . . 107 PHE H . 52377 1 821 . 1 . 1 107 107 PHE HA H 1 4.296 0.0144 . 1 . . . . . 107 PHE HA . 52377 1 822 . 1 . 1 107 107 PHE HB2 H 1 3.2175 0.0107 . 2 . . . . . 107 PHE HB2 . 52377 1 823 . 1 . 1 107 107 PHE HB3 H 1 3.1822 0.01 . 2 . . . . . 107 PHE HB3 . 52377 1 824 . 1 . 1 107 107 PHE C C 13 176.234 0.0 . 1 . . . . . 107 PHE C . 52377 1 825 . 1 . 1 107 107 PHE CA C 13 60.7015 0.0311 . 1 . . . . . 107 PHE CA . 52377 1 826 . 1 . 1 107 107 PHE CB C 13 39.3883 0.0347 . 1 . . . . . 107 PHE CB . 52377 1 827 . 1 . 1 107 107 PHE N N 15 121.2929 0.3016 . 1 . . . . . 107 PHE N . 52377 1 828 . 1 . 1 108 108 LYS H H 1 8.8153 0.1924 . 1 . . . . . 108 LYS H . 52377 1 829 . 1 . 1 108 108 LYS HA H 1 3.4211 0.007 . 1 . . . . . 108 LYS HA . 52377 1 830 . 1 . 1 108 108 LYS HB2 H 1 1.6212 0.0 . 1 . . . . . 108 LYS HB# . 52377 1 831 . 1 . 1 108 108 LYS HB3 H 1 1.6212 0.0 . 1 . . . . . 108 LYS HB# . 52377 1 832 . 1 . 1 108 108 LYS C C 13 179.564 0.0 . 1 . . . . . 108 LYS C . 52377 1 833 . 1 . 1 108 108 LYS CA C 13 58.2801 0.0598 . 1 . . . . . 108 LYS CA . 52377 1 834 . 1 . 1 108 108 LYS CB C 13 29.9488 0.0096 . 1 . . . . . 108 LYS CB . 52377 1 835 . 1 . 1 108 108 LYS N N 15 116.9906 0.1302 . 1 . . . . . 108 LYS N . 52377 1 836 . 1 . 1 109 109 CYS H H 1 8.0662 0.2402 . 1 . . . . . 109 c H . 52377 1 837 . 1 . 1 109 109 CYS HA H 1 4.2232 0.0 . 1 . . . . . 109 c HA . 52377 1 838 . 1 . 1 109 109 CYS HB2 H 1 3.6808 0.0075 . 2 . . . . . 109 c HB2 . 52377 1 839 . 1 . 1 109 109 CYS HB3 H 1 3.2256 0.0093 . 2 . . . . . 109 c HB3 . 52377 1 840 . 1 . 1 109 109 CYS C C 13 176.451 0.0 . 1 . . . . . 109 c C . 52377 1 841 . 1 . 1 109 109 CYS CA C 13 59.1423 0.0445 . 1 . . . . . 109 c CA . 52377 1 842 . 1 . 1 109 109 CYS CB C 13 33.5787 0.0311 . 1 . . . . . 109 c CB . 52377 1 843 . 1 . 1 109 109 CYS N N 15 119.4476 0.5017 . 1 . . . . . 109 c N . 52377 1 844 . 1 . 1 110 110 PHE H H 1 8.1687 0.0887 . 1 . . . . . 110 PHE H . 52377 1 845 . 1 . 1 110 110 PHE HA H 1 3.8998 0.0074 . 1 . . . . . 110 PHE HA . 52377 1 846 . 1 . 1 110 110 PHE HB2 H 1 2.8763 0.0099 . 1 . . . . . 110 PHE HB# . 52377 1 847 . 1 . 1 110 110 PHE HB3 H 1 2.8763 0.0099 . 1 . . . . . 110 PHE HB# . 52377 1 848 . 1 . 1 110 110 PHE C C 13 177.208 0.0 . 1 . . . . . 110 PHE C . 52377 1 849 . 1 . 1 110 110 PHE CA C 13 62.1475 0.04 . 1 . . . . . 110 PHE CA . 52377 1 850 . 1 . 1 110 110 PHE CB C 13 41.0139 0.0889 . 1 . . . . . 110 PHE CB . 52377 1 851 . 1 . 1 110 110 PHE N N 15 123.8925 1.1282 . 1 . . . . . 110 PHE N . 52377 1 852 . 1 . 1 111 111 LEU H H 1 8.512 0.094 . 1 . . . . . 111 LEU H . 52377 1 853 . 1 . 1 111 111 LEU HA H 1 3.5402 0.0 . 1 . . . . . 111 LEU HA . 52377 1 854 . 1 . 1 111 111 LEU HB2 H 1 1.4476 0.0106 . 2 . . . . . 111 LEU HB2 . 52377 1 855 . 1 . 1 111 111 LEU HB3 H 1 1.2794 0.01 . 2 . . . . . 111 LEU HB3 . 52377 1 856 . 1 . 1 111 111 LEU C C 13 177.706 0.0 . 1 . . . . . 111 LEU C . 52377 1 857 . 1 . 1 111 111 LEU CA C 13 55.987 0.0699 . 1 . . . . . 111 LEU CA . 52377 1 858 . 1 . 1 111 111 LEU CB C 13 43.417 0.0199 . 1 . . . . . 111 LEU CB . 52377 1 859 . 1 . 1 111 111 LEU N N 15 119.6592 0.1525 . 1 . . . . . 111 LEU N . 52377 1 860 . 1 . 1 112 112 GLY H H 1 7.377 0.177 . 1 . . . . . 112 GLY H . 52377 1 861 . 1 . 1 112 112 GLY C C 13 175.044 0.0 . 1 . . . . . 112 GLY C . 52377 1 862 . 1 . 1 112 112 GLY CA C 13 46.7052 0.0187 . 1 . . . . . 112 GLY CA . 52377 1 863 . 1 . 1 112 112 GLY N N 15 101.252 8.5611 . 1 . . . . . 112 GLY N . 52377 1 864 . 1 . 1 113 113 LYS H H 1 7.0093 0.1163 . 1 . . . . . 113 LYS H . 52377 1 865 . 1 . 1 113 113 LYS HA H 1 4.3645 0.0 . 1 . . . . . 113 LYS HA . 52377 1 866 . 1 . 1 113 113 LYS HB2 H 1 1.6186 0.0 . 2 . . . . . 113 LYS HB2 . 52377 1 867 . 1 . 1 113 113 LYS HB3 H 1 1.4524 0.0 . 2 . . . . . 113 LYS HB3 . 52377 1 868 . 1 . 1 113 113 LYS C C 13 176.812 0.0 . 1 . . . . . 113 LYS C . 52377 1 869 . 1 . 1 113 113 LYS CA C 13 56.5543 0.018 . 1 . . . . . 113 LYS CA . 52377 1 870 . 1 . 1 113 113 LYS CB C 13 34.6508 0.0105 . 1 . . . . . 113 LYS CB . 52377 1 871 . 1 . 1 113 113 LYS N N 15 117.2416 0.5852 . 1 . . . . . 113 LYS N . 52377 1 872 . 1 . 1 114 114 ASN H H 1 7.7218 0.1005 . 1 . . . . . 114 ASN H . 52377 1 873 . 1 . 1 114 114 ASN HA H 1 4.937 0.0 . 1 . . . . . 114 ASN HA . 52377 1 874 . 1 . 1 114 114 ASN HB2 H 1 1.3116 0.0 . 1 . . . . . 114 ASN HB# . 52377 1 875 . 1 . 1 114 114 ASN HB3 H 1 1.3116 0.0 . 1 . . . . . 114 ASN HB# . 52377 1 876 . 1 . 1 114 114 ASN C C 13 173.688 0.0 . 1 . . . . . 114 ASN C . 52377 1 877 . 1 . 1 114 114 ASN CA C 13 51.9833 0.0569 . 1 . . . . . 114 ASN CA . 52377 1 878 . 1 . 1 114 114 ASN CB C 13 39.7262 0.0249 . 1 . . . . . 114 ASN CB . 52377 1 879 . 1 . 1 114 114 ASN N N 15 116.4774 0.552 . 1 . . . . . 114 ASN N . 52377 1 880 . 1 . 1 115 115 LEU H H 1 8.1977 0.7709 . 1 . . . . . 115 LEU H . 52377 1 881 . 1 . 1 115 115 LEU HA H 1 4.981 0.0 . 1 . . . . . 115 LEU HA . 52377 1 882 . 1 . 1 115 115 LEU CA C 13 60.643 0.0 . 1 . . . . . 115 LEU CA . 52377 1 883 . 1 . 1 115 115 LEU CB C 13 38.5272 0.0 . 1 . . . . . 115 LEU CB . 52377 1 884 . 1 . 1 115 115 LEU N N 15 123.2261 0.0 . 1 . . . . . 115 LEU N . 52377 1 885 . 1 . 1 116 116 PRO HA H 1 4.3891 0.0084 . 1 . . . . . 116 PRO HA . 52377 1 886 . 1 . 1 116 116 PRO HB2 H 1 2.3358 0.2329 . 2 . . . . . 116 PRO HB2 . 52377 1 887 . 1 . 1 116 116 PRO HB3 H 1 1.7626 0.0113 . 2 . . . . . 116 PRO HB3 . 52377 1 888 . 1 . 1 116 116 PRO C C 13 179.542 0.0 . 1 . . . . . 116 PRO C . 52377 1 889 . 1 . 1 116 116 PRO CA C 13 66.187 0.0618 . 1 . . . . . 116 PRO CA . 52377 1 890 . 1 . 1 116 116 PRO CB C 13 30.977 0.0062 . 1 . . . . . 116 PRO CB . 52377 1 891 . 1 . 1 117 117 LEU H H 1 7.2057 0.3727 . 1 . . . . . 117 LEU H . 52377 1 892 . 1 . 1 117 117 LEU HA H 1 4.2463 0.0078 . 1 . . . . . 117 LEU HA . 52377 1 893 . 1 . 1 117 117 LEU HB2 H 1 1.8511 0.0 . 2 . . . . . 117 LEU HB2 . 52377 1 894 . 1 . 1 117 117 LEU HB3 H 1 1.7438 0.0106 . 2 . . . . . 117 LEU HB3 . 52377 1 895 . 1 . 1 117 117 LEU C C 13 179.425 0.0 . 1 . . . . . 117 LEU C . 52377 1 896 . 1 . 1 117 117 LEU CA C 13 57.9331 0.0024 . 1 . . . . . 117 LEU CA . 52377 1 897 . 1 . 1 117 117 LEU CB C 13 42.5158 0.0 . 1 . . . . . 117 LEU CB . 52377 1 898 . 1 . 1 117 117 LEU N N 15 117.0181 0.486 . 1 . . . . . 117 LEU N . 52377 1 899 . 1 . 1 118 118 VAL H H 1 7.5843 0.1611 . 1 . . . . . 118 VAL H . 52377 1 900 . 1 . 1 118 118 VAL HA H 1 3.6039 0.0101 . 1 . . . . . 118 VAL HA . 52377 1 901 . 1 . 1 118 118 VAL HB H 1 2.2405 0.0114 . 1 . . . . . 118 VAL HB . 52377 1 902 . 1 . 1 118 118 VAL C C 13 177.368 0.0 . 1 . . . . . 118 VAL C . 52377 1 903 . 1 . 1 118 118 VAL CA C 13 67.4746 0.1284 . 1 . . . . . 118 VAL CA . 52377 1 904 . 1 . 1 118 118 VAL CB C 13 31.6085 0.0222 . 1 . . . . . 118 VAL CB . 52377 1 905 . 1 . 1 118 118 VAL N N 15 119.436 0.0 . 1 . . . . . 118 VAL N . 52377 1 906 . 1 . 1 119 119 GLN H H 1 8.5674 0.5991 . 1 . . . . . 119 GLN H . 52377 1 907 . 1 . 1 119 119 GLN HA H 1 3.7329 0.0084 . 1 . . . . . 119 GLN HA . 52377 1 908 . 1 . 1 119 119 GLN HB2 H 1 1.8608 0.0 . 2 . . . . . 119 GLN HB2 . 52377 1 909 . 1 . 1 119 119 GLN HB3 H 1 1.6891 0.0 . 2 . . . . . 119 GLN HB3 . 52377 1 910 . 1 . 1 119 119 GLN C C 13 178.113 0.0 . 1 . . . . . 119 GLN C . 52377 1 911 . 1 . 1 119 119 GLN CA C 13 59.5717 0.0642 . 1 . . . . . 119 GLN CA . 52377 1 912 . 1 . 1 119 119 GLN CB C 13 28.0801 0.0144 . 1 . . . . . 119 GLN CB . 52377 1 913 . 1 . 1 119 119 GLN N N 15 117.0836 0.0 . 1 . . . . . 119 GLN N . 52377 1 914 . 1 . 1 120 120 ALA H H 1 7.7426 0.3122 . 1 . . . . . 120 ALA H . 52377 1 915 . 1 . 1 120 120 ALA HA H 1 4.1805 0.0 . 1 . . . . . 120 ALA HA . 52377 1 916 . 1 . 1 120 120 ALA HB1 H 1 1.5269 0.0 . 1 . . . . . 120 ALA HB# . 52377 1 917 . 1 . 1 120 120 ALA HB2 H 1 1.5269 0.0 . 1 . . . . . 120 ALA HB# . 52377 1 918 . 1 . 1 120 120 ALA HB3 H 1 1.5269 0.0 . 1 . . . . . 120 ALA HB# . 52377 1 919 . 1 . 1 120 120 ALA C C 13 179.491 0.0 . 1 . . . . . 120 ALA C . 52377 1 920 . 1 . 1 120 120 ALA CA C 13 54.4619 0.0295 . 1 . . . . . 120 ALA CA . 52377 1 921 . 1 . 1 120 120 ALA CB C 13 18.2613 0.0303 . 1 . . . . . 120 ALA CB . 52377 1 922 . 1 . 1 120 120 ALA N N 15 118.1926 0.486 . 1 . . . . . 120 ALA N . 52377 1 923 . 1 . 1 121 121 ALA H H 1 7.649 0.2397 . 1 . . . . . 121 ALA H . 52377 1 924 . 1 . 1 121 121 ALA HA H 1 4.2687 0.0 . 1 . . . . . 121 ALA HA . 52377 1 925 . 1 . 1 121 121 ALA HB1 H 1 1.6242 0.0 . 1 . . . . . 121 ALA HB# . 52377 1 926 . 1 . 1 121 121 ALA HB2 H 1 1.6242 0.0 . 1 . . . . . 121 ALA HB# . 52377 1 927 . 1 . 1 121 121 ALA HB3 H 1 1.6242 0.0 . 1 . . . . . 121 ALA HB# . 52377 1 928 . 1 . 1 121 121 ALA C C 13 179.259 0.0 . 1 . . . . . 121 ALA C . 52377 1 929 . 1 . 1 121 121 ALA CA C 13 54.8977 0.0866 . 1 . . . . . 121 ALA CA . 52377 1 930 . 1 . 1 121 121 ALA CB C 13 18.6769 0.065 . 1 . . . . . 121 ALA CB . 52377 1 931 . 1 . 1 121 121 ALA N N 15 119.0641 1.5491 . 1 . . . . . 121 ALA N . 52377 1 932 . 1 . 1 122 122 VAL H H 1 7.8663 0.0954 . 1 . . . . . 122 VAL H . 52377 1 933 . 1 . 1 122 122 VAL HA H 1 4.1853 0.0 . 1 . . . . . 122 VAL HA . 52377 1 934 . 1 . 1 122 122 VAL HB H 1 2.413 0.0 . 1 . . . . . 122 VAL HB . 52377 1 935 . 1 . 1 122 122 VAL C C 13 176.607 0.0 . 1 . . . . . 122 VAL C . 52377 1 936 . 1 . 1 122 122 VAL CA C 13 63.0892 0.0607 . 1 . . . . . 122 VAL CA . 52377 1 937 . 1 . 1 122 122 VAL CB C 13 32.7456 0.0452 . 1 . . . . . 122 VAL CB . 52377 1 938 . 1 . 1 122 122 VAL N N 15 111.1268 3.1183 . 1 . . . . . 122 VAL N . 52377 1 939 . 1 . 1 123 123 GLN H H 1 7.9459 0.1988 . 1 . . . . . 123 GLN H . 52377 1 940 . 1 . 1 123 123 GLN HA H 1 4.4474 0.0 . 1 . . . . . 123 GLN HA . 52377 1 941 . 1 . 1 123 123 GLN HB2 H 1 2.2145 0.0 . 1 . . . . . 123 GLN HB# . 52377 1 942 . 1 . 1 123 123 GLN HB3 H 1 2.2145 0.0 . 1 . . . . . 123 GLN HB# . 52377 1 943 . 1 . 1 123 123 GLN C C 13 175.388 0.0 . 1 . . . . . 123 GLN C . 52377 1 944 . 1 . 1 123 123 GLN CA C 13 56.3256 0.057 . 1 . . . . . 123 GLN CA . 52377 1 945 . 1 . 1 123 123 GLN CB C 13 29.3174 0.0521 . 1 . . . . . 123 GLN CB . 52377 1 946 . 1 . 1 123 123 GLN N N 15 119.3151 0.0 . 1 . . . . . 123 GLN N . 52377 1 947 . 1 . 1 124 124 LYS H H 1 7.8554 0.0051 . 1 . . . . . 124 LYS H . 52377 1 948 . 1 . 1 124 124 LYS HA H 1 4.3293 0.0 . 1 . . . . . 124 LYS HA . 52377 1 949 . 1 . 1 124 124 LYS HB2 H 1 1.922 0.0 . 1 . . . . . 124 LYS HB# . 52377 1 950 . 1 . 1 124 124 LYS HB3 H 1 1.922 0.0 . 1 . . . . . 124 LYS HB# . 52377 1 951 . 1 . 1 124 124 LYS C C 13 175.295 0.0 . 1 . . . . . 124 LYS C . 52377 1 952 . 1 . 1 124 124 LYS CA C 13 56.2246 0.0446 . 1 . . . . . 124 LYS CA . 52377 1 953 . 1 . 1 124 124 LYS CB C 13 32.9935 0.0473 . 1 . . . . . 124 LYS CB . 52377 1 954 . 1 . 1 124 124 LYS N N 15 122.0017 0.0653 . 1 . . . . . 124 LYS N . 52377 1 955 . 1 . 1 125 125 ASN H H 1 8.129 0.1043 . 1 . . . . . 125 ASN H . 52377 1 956 . 1 . 1 125 125 ASN CA C 13 54.7872 0.0 . 1 . . . . . 125 ASN CA . 52377 1 957 . 1 . 1 125 125 ASN CB C 13 40.6329 0.0 . 1 . . . . . 125 ASN CB . 52377 1 958 . 1 . 1 125 125 ASN N N 15 126.6075 0.9773 . 1 . . . . . 125 ASN N . 52377 1 stop_ save_