data_52374 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52374 _Entry.Title ; NMR chemical shift assignment of odorant binding protein 44a from Drosophila ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-27 _Entry.Accession_date 2024-03-27 _Entry.Last_release_date 2024-03-27 _Entry.Original_release_date 2024-03-27 _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. 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. . . 52374 2 Mary Starich . R. . . 52374 3 Yi He . . . . 52374 4 Jun Yin . . . . 52374 5 Quan Yuan . . . . 52374 6 Nico Tjandra . . . . 52374 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' . 52374 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52374 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 363 52374 '15N chemical shifts' 121 52374 '1H chemical shifts' 477 52374 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 . . 2024-05-03 . original BMRB . 52374 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27724 'Odorant-binding protein OBP22' 52374 BMRB 30550 'Odorant-binding protein OBP22' 52374 BMRB 52377 'holo OBP44a in complex with 8Z eicosenoic acid' 52374 NCBI NP_001286186.1 'Odorant-binding protein 44a, isoform B [Drosophila melanogaster]' 52374 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52374 _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. . . 52374 1 2 Mary Starich . R. . . 52374 1 3 Yi He . . . . 52374 1 4 Jun Yin . . . . 52374 1 5 Quan Yuan . . . . 52374 1 6 Nico Tjandra . . . . 52374 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'odorant binding protein, fatty acid binding protein, lipid interaction' 52374 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52374 _Assembly.ID 1 _Assembly.Name 'Odorant Binding Protein 44a (OBP44a)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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 14106.03 _Assembly.Enzyme_commission_number . _Assembly.Details 'Helical protein' _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 'Odorant Binding Protein 44a (OBP44a)' 1 $entity_1 . . yes native no no . . . 52374 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 . . . . . . . . . . . . 52374 1 2 disulfide single . 1 . 1 CYS 89 89 SG . 1 . 1 CYS 109 109 SG . . . . . . . . . . . . 52374 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Odorant binding protein which recognizes fatty acids of varying chain length' 52374 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52374 _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 (corresponds to 19-143 in NCBI entry)' _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 14106.03 _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 BLAST' NP_001286186.1 . 'Odorant-binding protein 44a, isoform B [Drosophila melanogaster]' . . . . . . . . . . . . . . 52374 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'odorant binding protein, fly brain development' 52374 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 . 52374 1 2 . ASP . 52374 1 3 . TYR . 52374 1 4 . LYS . 52374 1 5 . LEU . 52374 1 6 . ARG . 52374 1 7 . THR . 52374 1 8 . ALA . 52374 1 9 . GLU . 52374 1 10 . ASP . 52374 1 11 . LEU . 52374 1 12 . GLN . 52374 1 13 . SER . 52374 1 14 . ALA . 52374 1 15 . ARG . 52374 1 16 . LYS . 52374 1 17 . GLU . 52374 1 18 . CYS . 52374 1 19 . ALA . 52374 1 20 . ALA . 52374 1 21 . SER . 52374 1 22 . SER . 52374 1 23 . LYS . 52374 1 24 . VAL . 52374 1 25 . THR . 52374 1 26 . GLU . 52374 1 27 . ALA . 52374 1 28 . LEU . 52374 1 29 . ILE . 52374 1 30 . ALA . 52374 1 31 . LYS . 52374 1 32 . TYR . 52374 1 33 . LYS . 52374 1 34 . THR . 52374 1 35 . PHE . 52374 1 36 . ASP . 52374 1 37 . TYR . 52374 1 38 . PRO . 52374 1 39 . ASP . 52374 1 40 . ASP . 52374 1 41 . ASP . 52374 1 42 . ILE . 52374 1 43 . THR . 52374 1 44 . ARG . 52374 1 45 . ASN . 52374 1 46 . TYR . 52374 1 47 . ILE . 52374 1 48 . GLN . 52374 1 49 . CYS . 52374 1 50 . ILE . 52374 1 51 . PHE . 52374 1 52 . VAL . 52374 1 53 . LYS . 52374 1 54 . PHE . 52374 1 55 . ASP . 52374 1 56 . LEU . 52374 1 57 . PHE . 52374 1 58 . ASP . 52374 1 59 . GLU . 52374 1 60 . ALA . 52374 1 61 . LYS . 52374 1 62 . GLY . 52374 1 63 . PHE . 52374 1 64 . LYS . 52374 1 65 . VAL . 52374 1 66 . GLU . 52374 1 67 . ASN . 52374 1 68 . LEU . 52374 1 69 . VAL . 52374 1 70 . ALA . 52374 1 71 . GLN . 52374 1 72 . LEU . 52374 1 73 . GLY . 52374 1 74 . GLN . 52374 1 75 . GLY . 52374 1 76 . LYS . 52374 1 77 . GLU . 52374 1 78 . ASP . 52374 1 79 . LYS . 52374 1 80 . ALA . 52374 1 81 . ALA . 52374 1 82 . LEU . 52374 1 83 . LYS . 52374 1 84 . ALA . 52374 1 85 . ASP . 52374 1 86 . ILE . 52374 1 87 . GLU . 52374 1 88 . LYS . 52374 1 89 . CYS . 52374 1 90 . ALA . 52374 1 91 . ASP . 52374 1 92 . LYS . 52374 1 93 . ASN . 52374 1 94 . GLU . 52374 1 95 . GLN . 52374 1 96 . LYS . 52374 1 97 . SER . 52374 1 98 . PRO . 52374 1 99 . ALA . 52374 1 100 . ASN . 52374 1 101 . GLU . 52374 1 102 . TRP . 52374 1 103 . ALA . 52374 1 104 . PHE . 52374 1 105 . ARG . 52374 1 106 . GLY . 52374 1 107 . PHE . 52374 1 108 . LYS . 52374 1 109 . CYS . 52374 1 110 . PHE . 52374 1 111 . LEU . 52374 1 112 . GLY . 52374 1 113 . LYS . 52374 1 114 . ASN . 52374 1 115 . LEU . 52374 1 116 . PRO . 52374 1 117 . LEU . 52374 1 118 . VAL . 52374 1 119 . GLN . 52374 1 120 . ALA . 52374 1 121 . ALA . 52374 1 122 . VAL . 52374 1 123 . GLN . 52374 1 124 . LYS . 52374 1 125 . ASN . 52374 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 52374 1 . ASP 2 2 52374 1 . TYR 3 3 52374 1 . LYS 4 4 52374 1 . LEU 5 5 52374 1 . ARG 6 6 52374 1 . THR 7 7 52374 1 . ALA 8 8 52374 1 . GLU 9 9 52374 1 . ASP 10 10 52374 1 . LEU 11 11 52374 1 . GLN 12 12 52374 1 . SER 13 13 52374 1 . ALA 14 14 52374 1 . ARG 15 15 52374 1 . LYS 16 16 52374 1 . GLU 17 17 52374 1 . CYS 18 18 52374 1 . ALA 19 19 52374 1 . ALA 20 20 52374 1 . SER 21 21 52374 1 . SER 22 22 52374 1 . LYS 23 23 52374 1 . VAL 24 24 52374 1 . THR 25 25 52374 1 . GLU 26 26 52374 1 . ALA 27 27 52374 1 . LEU 28 28 52374 1 . ILE 29 29 52374 1 . ALA 30 30 52374 1 . LYS 31 31 52374 1 . TYR 32 32 52374 1 . LYS 33 33 52374 1 . THR 34 34 52374 1 . PHE 35 35 52374 1 . ASP 36 36 52374 1 . TYR 37 37 52374 1 . PRO 38 38 52374 1 . ASP 39 39 52374 1 . ASP 40 40 52374 1 . ASP 41 41 52374 1 . ILE 42 42 52374 1 . THR 43 43 52374 1 . ARG 44 44 52374 1 . ASN 45 45 52374 1 . TYR 46 46 52374 1 . ILE 47 47 52374 1 . GLN 48 48 52374 1 . CYS 49 49 52374 1 . ILE 50 50 52374 1 . PHE 51 51 52374 1 . VAL 52 52 52374 1 . LYS 53 53 52374 1 . PHE 54 54 52374 1 . ASP 55 55 52374 1 . LEU 56 56 52374 1 . PHE 57 57 52374 1 . ASP 58 58 52374 1 . GLU 59 59 52374 1 . ALA 60 60 52374 1 . LYS 61 61 52374 1 . GLY 62 62 52374 1 . PHE 63 63 52374 1 . LYS 64 64 52374 1 . VAL 65 65 52374 1 . GLU 66 66 52374 1 . ASN 67 67 52374 1 . LEU 68 68 52374 1 . VAL 69 69 52374 1 . ALA 70 70 52374 1 . GLN 71 71 52374 1 . LEU 72 72 52374 1 . GLY 73 73 52374 1 . GLN 74 74 52374 1 . GLY 75 75 52374 1 . LYS 76 76 52374 1 . GLU 77 77 52374 1 . ASP 78 78 52374 1 . LYS 79 79 52374 1 . ALA 80 80 52374 1 . ALA 81 81 52374 1 . LEU 82 82 52374 1 . LYS 83 83 52374 1 . ALA 84 84 52374 1 . ASP 85 85 52374 1 . ILE 86 86 52374 1 . GLU 87 87 52374 1 . LYS 88 88 52374 1 . CYS 89 89 52374 1 . ALA 90 90 52374 1 . ASP 91 91 52374 1 . LYS 92 92 52374 1 . ASN 93 93 52374 1 . GLU 94 94 52374 1 . GLN 95 95 52374 1 . LYS 96 96 52374 1 . SER 97 97 52374 1 . PRO 98 98 52374 1 . ALA 99 99 52374 1 . ASN 100 100 52374 1 . GLU 101 101 52374 1 . TRP 102 102 52374 1 . ALA 103 103 52374 1 . PHE 104 104 52374 1 . ARG 105 105 52374 1 . GLY 106 106 52374 1 . PHE 107 107 52374 1 . LYS 108 108 52374 1 . CYS 109 109 52374 1 . PHE 110 110 52374 1 . LEU 111 111 52374 1 . GLY 112 112 52374 1 . LYS 113 113 52374 1 . ASN 114 114 52374 1 . LEU 115 115 52374 1 . PRO 116 116 52374 1 . LEU 117 117 52374 1 . VAL 118 118 52374 1 . GLN 119 119 52374 1 . ALA 120 120 52374 1 . ALA 121 121 52374 1 . VAL 122 122 52374 1 . GLN 123 123 52374 1 . LYS 124 124 52374 1 . ASN 125 125 52374 1 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 52374 _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' 52374 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 52374 _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 . . 'OBP44a cassette cloned into pJ414 plasmid under T7 promoter' 52374 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52374 _Sample.ID 1 _Sample.Name '15N-labeled OBP44a' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O, 20mM 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 'apo OBP44a' '[U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52374 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52374 1 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52374 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52374 _Sample.ID 2 _Sample.Name '13C, 15N-labeled OBP44a in 90% H2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O, 20mM 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 'apo OBP44a' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52374 2 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52374 2 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52374 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52374 _Sample.ID 3 _Sample.Name '13C, 15N-labeled OBP44a in D2O' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '"100%" D2O, 20mM 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 'apo OBP44a' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 52374 3 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 52374 3 3 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52374 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 52374 _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 52374 1 pressure 1 . atm 52374 1 temperature 298 . K 52374 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52374 _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' . 52374 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 52374 _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 52374 _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 52374 _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 . . . . . . . . . . . . . . . . . 52374 1 2 '2D 1H-13C HSQC' no no yes . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52374 1 3 '3D CBCACONH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52374 1 4 '3D HNCACB' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52374 1 5 '3D C(CO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52374 1 6 '3D HBHA(CO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52374 1 7 '3D H(CCO)NH' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52374 1 8 '3D HNCO' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52374 1 9 '3D 15N-separated NOESY' no yes yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52374 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52374 _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 52374 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'apo 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 acetate' 'methyl carbon' . . . . ppm 26.0 external direct 1 . . . . . 52374 1 H 1 water protons . . . . ppm 4.7729 internal direct 1 . . . . . 52374 1 N 15 water protons . . . . ppm 4.7729 internal indirect 0.101329118 . . . . . 52374 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 52374 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'apo OBP44a' _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' . . . 52374 1 2 '2D 1H-13C HSQC' . . . 52374 1 3 '3D CBCACONH' . . . 52374 1 4 '3D HNCACB' . . . 52374 1 5 '3D C(CO)NH' . . . 52374 1 6 '3D HBHA(CO)NH' . . . 52374 1 7 '3D H(CCO)NH' . . . 52374 1 8 '3D HNCO' . . . 52374 1 9 '3D 15N-separated NOESY' . . . 52374 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 . . 52374 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 H H 1 8.15 0.0 . 1 . . . . . 2 ASP H . 52374 1 2 . 1 . 1 2 2 ASP HA H 1 4.731 0.0005 . 1 . . . . . 2 ASP HA . 52374 1 3 . 1 . 1 2 2 ASP HB2 H 1 2.7541 0.0038 . 2 . . . . . 2 ASP HB2 . 52374 1 4 . 1 . 1 2 2 ASP HB3 H 1 2.6153 0.0019 . 2 . . . . . 2 ASP HB3 . 52374 1 5 . 1 . 1 2 2 ASP C C 13 178.316 0.0 . 1 . . . . . 2 ASP C . 52374 1 6 . 1 . 1 2 2 ASP CA C 13 54.699 0.0121 . 1 . . . . . 2 ASP CA . 52374 1 7 . 1 . 1 2 2 ASP CB C 13 40.608 0.0398 . 1 . . . . . 2 ASP CB . 52374 1 8 . 1 . 1 2 2 ASP N N 15 126.956 0.0 . 1 . . . . . 2 ASP N . 52374 1 9 . 1 . 1 3 3 TYR H H 1 8.28 0.0126 . 1 . . . . . 3 TYR H . 52374 1 10 . 1 . 1 3 3 TYR HA H 1 4.1852 0.0013 . 1 . . . . . 3 TYR HA . 52374 1 11 . 1 . 1 3 3 TYR HB2 H 1 2.9617 0.0035 . 2 . . . . . 3 TYR HB2 . 52374 1 12 . 1 . 1 3 3 TYR HB3 H 1 2.55 0.0041 . 2 . . . . . 3 TYR HB3 . 52374 1 13 . 1 . 1 3 3 TYR C C 13 174.395 0.0 . 1 . . . . . 3 TYR C . 52374 1 14 . 1 . 1 3 3 TYR CA C 13 59.499 0.0312 . 1 . . . . . 3 TYR CA . 52374 1 15 . 1 . 1 3 3 TYR CB C 13 39.333 0.0095 . 1 . . . . . 3 TYR CB . 52374 1 16 . 1 . 1 3 3 TYR N N 15 123.366 0.1597 . 1 . . . . . 3 TYR N . 52374 1 17 . 1 . 1 4 4 LYS H H 1 7.524 0.0185 . 1 . . . . . 4 LYS H . 52374 1 18 . 1 . 1 4 4 LYS HA H 1 4.1629 0.0023 . 1 . . . . . 4 LYS HA . 52374 1 19 . 1 . 1 4 4 LYS HB2 H 1 1.4261 0.0002 . 1 . . . . . 4 LYS HB# . 52374 1 20 . 1 . 1 4 4 LYS HB3 H 1 1.4261 0.0002 . 1 . . . . . 4 LYS HB# . 52374 1 21 . 1 . 1 4 4 LYS C C 13 173.167 0.0 . 1 . . . . . 4 LYS C . 52374 1 22 . 1 . 1 4 4 LYS CA C 13 54.471 0.0461 . 1 . . . . . 4 LYS CA . 52374 1 23 . 1 . 1 4 4 LYS CB C 13 32.227 0.0099 . 1 . . . . . 4 LYS CB . 52374 1 24 . 1 . 1 4 4 LYS N N 15 130.591 0.173 . 1 . . . . . 4 LYS N . 52374 1 25 . 1 . 1 5 5 LEU H H 1 7.901 0.0088 . 1 . . . . . 5 LEU H . 52374 1 26 . 1 . 1 5 5 LEU HA H 1 4.2349 0.0053 . 1 . . . . . 5 LEU HA . 52374 1 27 . 1 . 1 5 5 LEU HB2 H 1 1.6513 0.0017 . 2 . . . . . 5 LEU HB2 . 52374 1 28 . 1 . 1 5 5 LEU HB3 H 1 1.3149 0.0039 . 2 . . . . . 5 LEU HB3 . 52374 1 29 . 1 . 1 5 5 LEU C C 13 177.477 0.0 . 1 . . . . . 5 LEU C . 52374 1 30 . 1 . 1 5 5 LEU CA C 13 55.966 0.0233 . 1 . . . . . 5 LEU CA . 52374 1 31 . 1 . 1 5 5 LEU CB C 13 41.658 0.0179 . 1 . . . . . 5 LEU CB . 52374 1 32 . 1 . 1 5 5 LEU N N 15 124.867 0.1172 . 1 . . . . . 5 LEU N . 52374 1 33 . 1 . 1 6 6 ARG H H 1 9.524 0.016 . 1 . . . . . 6 ARG H . 52374 1 34 . 1 . 1 6 6 ARG HA H 1 4.6255 0.0018 . 1 . . . . . 6 ARG HA . 52374 1 35 . 1 . 1 6 6 ARG HB2 H 1 1.2121 0.0 . 1 . . . . . 6 ARG HB# . 52374 1 36 . 1 . 1 6 6 ARG HB3 H 1 1.2121 0.0 . 1 . . . . . 6 ARG HB# . 52374 1 37 . 1 . 1 6 6 ARG C C 13 177.919 0.0 . 1 . . . . . 6 ARG C . 52374 1 38 . 1 . 1 6 6 ARG CA C 13 54.05 0.0375 . 1 . . . . . 6 ARG CA . 52374 1 39 . 1 . 1 6 6 ARG CB C 13 33.191 0.0579 . 1 . . . . . 6 ARG CB . 52374 1 40 . 1 . 1 6 6 ARG N N 15 124.124 0.1581 . 1 . . . . . 6 ARG N . 52374 1 41 . 1 . 1 7 7 THR H H 1 9.498 0.0079 . 1 . . . . . 7 THR H . 52374 1 42 . 1 . 1 7 7 THR HA H 1 4.6363 0.0129 . 1 . . . . . 7 THR HA . 52374 1 43 . 1 . 1 7 7 THR HB H 1 4.8396 0.021 . 1 . . . . . 7 THR HB . 52374 1 44 . 1 . 1 7 7 THR C C 13 175.804 0.0 . 1 . . . . . 7 THR C . 52374 1 45 . 1 . 1 7 7 THR CA C 13 60.141 0.0145 . 1 . . . . . 7 THR CA . 52374 1 46 . 1 . 1 7 7 THR CB C 13 72.793 0.086 . 1 . . . . . 7 THR CB . 52374 1 47 . 1 . 1 7 7 THR N N 15 114.203 0.1132 . 1 . . . . . 7 THR N . 52374 1 48 . 1 . 1 8 8 ALA H H 1 9.25 0.0102 . 1 . . . . . 8 ALA H . 52374 1 49 . 1 . 1 8 8 ALA HA H 1 4.1485 0.0026 . 1 . . . . . 8 ALA HA . 52374 1 50 . 1 . 1 8 8 ALA HB1 H 1 1.5987 0.0018 . 1 . . . . . 8 ALA HB# . 52374 1 51 . 1 . 1 8 8 ALA HB2 H 1 1.5987 0.0018 . 1 . . . . . 8 ALA HB# . 52374 1 52 . 1 . 1 8 8 ALA HB3 H 1 1.5987 0.0018 . 1 . . . . . 8 ALA HB# . 52374 1 53 . 1 . 1 8 8 ALA C C 13 180.235 0.0 . 1 . . . . . 8 ALA C . 52374 1 54 . 1 . 1 8 8 ALA CA C 13 56.019 0.0036 . 1 . . . . . 8 ALA CA . 52374 1 55 . 1 . 1 8 8 ALA CB C 13 18.278 0.1537 . 1 . . . . . 8 ALA CB . 52374 1 56 . 1 . 1 8 8 ALA N N 15 122.075 0.1417 . 1 . . . . . 8 ALA N . 52374 1 57 . 1 . 1 9 9 GLU H H 1 8.498 0.0108 . 1 . . . . . 9 GLU H . 52374 1 58 . 1 . 1 9 9 GLU HA H 1 4.1578 0.0028 . 1 . . . . . 9 GLU HA . 52374 1 59 . 1 . 1 9 9 GLU HB2 H 1 2.0562 0.0073 . 1 . . . . . 9 GLU HB# . 52374 1 60 . 1 . 1 9 9 GLU HB3 H 1 2.0562 0.0073 . 1 . . . . . 9 GLU HB# . 52374 1 61 . 1 . 1 9 9 GLU C C 13 179.102 0.0 . 1 . . . . . 9 GLU C . 52374 1 62 . 1 . 1 9 9 GLU CA C 13 60.184 0.0292 . 1 . . . . . 9 GLU CA . 52374 1 63 . 1 . 1 9 9 GLU CB C 13 28.943 0.0821 . 1 . . . . . 9 GLU CB . 52374 1 64 . 1 . 1 9 9 GLU N N 15 119.037 0.1901 . 1 . . . . . 9 GLU N . 52374 1 65 . 1 . 1 10 10 ASP H H 1 7.552 0.0093 . 1 . . . . . 10 ASP H . 52374 1 66 . 1 . 1 10 10 ASP HA H 1 4.5654 0.0024 . 1 . . . . . 10 ASP HA . 52374 1 67 . 1 . 1 10 10 ASP HB2 H 1 3.0678 0.0057 . 2 . . . . . 10 ASP HB2 . 52374 1 68 . 1 . 1 10 10 ASP HB3 H 1 2.5618 0.0001 . 2 . . . . . 10 ASP HB3 . 52374 1 69 . 1 . 1 10 10 ASP C C 13 179.872 0.0 . 1 . . . . . 10 ASP C . 52374 1 70 . 1 . 1 10 10 ASP CA C 13 57.582 0.0838 . 1 . . . . . 10 ASP CA . 52374 1 71 . 1 . 1 10 10 ASP CB C 13 40.579 0.027 . 1 . . . . . 10 ASP CB . 52374 1 72 . 1 . 1 10 10 ASP N N 15 120.299 0.1794 . 1 . . . . . 10 ASP N . 52374 1 73 . 1 . 1 11 11 LEU H H 1 8.32 0.011 . 1 . . . . . 11 LEU H . 52374 1 74 . 1 . 1 11 11 LEU HA H 1 4.4571 0.0052 . 1 . . . . . 11 LEU HA . 52374 1 75 . 1 . 1 11 11 LEU HB2 H 1 2.3373 0.0063 . 2 . . . . . 11 LEU HB2 . 52374 1 76 . 1 . 1 11 11 LEU HB3 H 1 1.5823 0.0012 . 2 . . . . . 11 LEU HB3 . 52374 1 77 . 1 . 1 11 11 LEU C C 13 179.009 0.0 . 1 . . . . . 11 LEU C . 52374 1 78 . 1 . 1 11 11 LEU CA C 13 57.909 0.0259 . 1 . . . . . 11 LEU CA . 52374 1 79 . 1 . 1 11 11 LEU CB C 13 41.202 0.002 . 1 . . . . . 11 LEU CB . 52374 1 80 . 1 . 1 11 11 LEU N N 15 121.631 0.1355 . 1 . . . . . 11 LEU N . 52374 1 81 . 1 . 1 12 12 GLN H H 1 8.252 0.0087 . 1 . . . . . 12 GLN H . 52374 1 82 . 1 . 1 12 12 GLN HA H 1 4.1859 0.0006 . 1 . . . . . 12 GLN HA . 52374 1 83 . 1 . 1 12 12 GLN HB2 H 1 2.3346 0.1272 . 1 . . . . . 12 GLN HB# . 52374 1 84 . 1 . 1 12 12 GLN HB3 H 1 2.3346 0.1272 . 1 . . . . . 12 GLN HB# . 52374 1 85 . 1 . 1 12 12 GLN C C 13 178.931 0.0 . 1 . . . . . 12 GLN C . 52374 1 86 . 1 . 1 12 12 GLN CA C 13 59.554 0.0281 . 1 . . . . . 12 GLN CA . 52374 1 87 . 1 . 1 12 12 GLN CB C 13 27.99 0.0723 . 1 . . . . . 12 GLN CB . 52374 1 88 . 1 . 1 12 12 GLN N N 15 119.302 0.3256 . 1 . . . . . 12 GLN N . 52374 1 89 . 1 . 1 13 13 SER H H 1 8.029 0.0116 . 1 . . . . . 13 SER H . 52374 1 90 . 1 . 1 13 13 SER HA H 1 4.3715 0.0017 . 1 . . . . . 13 SER HA . 52374 1 91 . 1 . 1 13 13 SER HB2 H 1 4.0977 0.0 . 1 . . . . . 13 SER HB# . 52374 1 92 . 1 . 1 13 13 SER HB3 H 1 4.0977 0.0 . 1 . . . . . 13 SER HB# . 52374 1 93 . 1 . 1 13 13 SER C C 13 175.166 0.0 . 1 . . . . . 13 SER C . 52374 1 94 . 1 . 1 13 13 SER CA C 13 61.718 0.0283 . 1 . . . . . 13 SER CA . 52374 1 95 . 1 . 1 13 13 SER CB C 13 62.708 0.0462 . 1 . . . . . 13 SER CB . 52374 1 96 . 1 . 1 13 13 SER N N 15 114.204 0.1159 . 1 . . . . . 13 SER N . 52374 1 97 . 1 . 1 14 14 ALA H H 1 8.248 0.0077 . 1 . . . . . 14 ALA H . 52374 1 98 . 1 . 1 14 14 ALA HA H 1 4.1702 0.0005 . 1 . . . . . 14 ALA HA . 52374 1 99 . 1 . 1 14 14 ALA HB1 H 1 1.5684 0.0026 . 1 . . . . . 14 ALA HB# . 52374 1 100 . 1 . 1 14 14 ALA HB2 H 1 1.5684 0.0026 . 1 . . . . . 14 ALA HB# . 52374 1 101 . 1 . 1 14 14 ALA HB3 H 1 1.5684 0.0026 . 1 . . . . . 14 ALA HB# . 52374 1 102 . 1 . 1 14 14 ALA C C 13 179.21 0.0 . 1 . . . . . 14 ALA C . 52374 1 103 . 1 . 1 14 14 ALA CA C 13 55.38 0.0228 . 1 . . . . . 14 ALA CA . 52374 1 104 . 1 . 1 14 14 ALA CB C 13 18.39 0.0431 . 1 . . . . . 14 ALA CB . 52374 1 105 . 1 . 1 14 14 ALA N N 15 123.675 0.101 . 1 . . . . . 14 ALA N . 52374 1 106 . 1 . 1 15 15 ARG H H 1 8.93 0.0084 . 1 . . . . . 15 ARG H . 52374 1 107 . 1 . 1 15 15 ARG HA H 1 3.9257 0.001 . 1 . . . . . 15 ARG HA . 52374 1 108 . 1 . 1 15 15 ARG HB2 H 1 2.0834 0.0091 . 1 . . . . . 15 ARG HB# . 52374 1 109 . 1 . 1 15 15 ARG HB3 H 1 2.0834 0.0091 . 1 . . . . . 15 ARG HB# . 52374 1 110 . 1 . 1 15 15 ARG C C 13 178.702 0.0 . 1 . . . . . 15 ARG C . 52374 1 111 . 1 . 1 15 15 ARG CA C 13 60.244 0.0236 . 1 . . . . . 15 ARG CA . 52374 1 112 . 1 . 1 15 15 ARG CB C 13 30.823 0.0841 . 1 . . . . . 15 ARG CB . 52374 1 113 . 1 . 1 15 15 ARG N N 15 117.402 0.1441 . 1 . . . . . 15 ARG N . 52374 1 114 . 1 . 1 16 16 LYS H H 1 7.637 0.0097 . 1 . . . . . 16 LYS H . 52374 1 115 . 1 . 1 16 16 LYS HA H 1 4.1854 0.0058 . 1 . . . . . 16 LYS HA . 52374 1 116 . 1 . 1 16 16 LYS HB2 H 1 2.1023 0.0074 . 1 . . . . . 16 LYS HB# . 52374 1 117 . 1 . 1 16 16 LYS HB3 H 1 2.1023 0.0074 . 1 . . . . . 16 LYS HB# . 52374 1 118 . 1 . 1 16 16 LYS C C 13 180.024 0.0 . 1 . . . . . 16 LYS C . 52374 1 119 . 1 . 1 16 16 LYS CA C 13 60.103 0.0107 . 1 . . . . . 16 LYS CA . 52374 1 120 . 1 . 1 16 16 LYS CB C 13 32.669 0.0502 . 1 . . . . . 16 LYS CB . 52374 1 121 . 1 . 1 16 16 LYS N N 15 118.731 0.1401 . 1 . . . . . 16 LYS N . 52374 1 122 . 1 . 1 17 17 GLU H H 1 8.333 0.009 . 1 . . . . . 17 GLU H . 52374 1 123 . 1 . 1 17 17 GLU HA H 1 4.2269 0.0013 . 1 . . . . . 17 GLU HA . 52374 1 124 . 1 . 1 17 17 GLU HB2 H 1 2.206 0.0009 . 2 . . . . . 17 GLU HB2 . 52374 1 125 . 1 . 1 17 17 GLU HB3 H 1 2.1141 0.0011 . 2 . . . . . 17 GLU HB3 . 52374 1 126 . 1 . 1 17 17 GLU C C 13 179.904 0.0 . 1 . . . . . 17 GLU C . 52374 1 127 . 1 . 1 17 17 GLU CA C 13 59.675 0.0193 . 1 . . . . . 17 GLU CA . 52374 1 128 . 1 . 1 17 17 GLU CB C 13 30.104 0.0118 . 1 . . . . . 17 GLU CB . 52374 1 129 . 1 . 1 17 17 GLU N N 15 119.505 0.105 . 1 . . . . . 17 GLU N . 52374 1 130 . 1 . 1 18 18 CYS H H 1 9.132 0.008 . 1 . . . . . 18 CYS H . 52374 1 131 . 1 . 1 18 18 CYS HA H 1 4.9985 0.0097 . 1 . . . . . 18 CYS HA . 52374 1 132 . 1 . 1 18 18 CYS HB2 H 1 3.0258 0.0103 . 2 . . . . . 18 CYS HB2 . 52374 1 133 . 1 . 1 18 18 CYS HB3 H 1 2.8582 0.0032 . 2 . . . . . 18 CYS HB3 . 52374 1 134 . 1 . 1 18 18 CYS C C 13 178.447 0.0 . 1 . . . . . 18 CYS C . 52374 1 135 . 1 . 1 18 18 CYS CA C 13 56.528 0.0302 . 1 . . . . . 18 CYS CA . 52374 1 136 . 1 . 1 18 18 CYS CB C 13 38.197 0.0511 . 1 . . . . . 18 CYS CB . 52374 1 137 . 1 . 1 18 18 CYS N N 15 117.175 0.2858 . 1 . . . . . 18 CYS N . 52374 1 138 . 1 . 1 19 19 ALA H H 1 9.112 0.0097 . 1 . . . . . 19 ALA H . 52374 1 139 . 1 . 1 19 19 ALA HA H 1 4.3785 0.0047 . 1 . . . . . 19 ALA HA . 52374 1 140 . 1 . 1 19 19 ALA HB1 H 1 1.6949 0.0033 . 1 . . . . . 19 ALA HB# . 52374 1 141 . 1 . 1 19 19 ALA HB2 H 1 1.6949 0.0033 . 1 . . . . . 19 ALA HB# . 52374 1 142 . 1 . 1 19 19 ALA HB3 H 1 1.6949 0.0033 . 1 . . . . . 19 ALA HB# . 52374 1 143 . 1 . 1 19 19 ALA C C 13 179.131 0.0 . 1 . . . . . 19 ALA C . 52374 1 144 . 1 . 1 19 19 ALA CA C 13 55.567 0.006 . 1 . . . . . 19 ALA CA . 52374 1 145 . 1 . 1 19 19 ALA CB C 13 18.277 0.0222 . 1 . . . . . 19 ALA CB . 52374 1 146 . 1 . 1 19 19 ALA N N 15 126.601 0.1256 . 1 . . . . . 19 ALA N . 52374 1 147 . 1 . 1 20 20 ALA H H 1 7.286 0.0148 . 1 . . . . . 20 ALA H . 52374 1 148 . 1 . 1 20 20 ALA HA H 1 4.3959 0.0041 . 1 . . . . . 20 ALA HA . 52374 1 149 . 1 . 1 20 20 ALA HB1 H 1 1.6789 0.0026 . 1 . . . . . 20 ALA HB# . 52374 1 150 . 1 . 1 20 20 ALA HB2 H 1 1.6789 0.0026 . 1 . . . . . 20 ALA HB# . 52374 1 151 . 1 . 1 20 20 ALA HB3 H 1 1.6789 0.0026 . 1 . . . . . 20 ALA HB# . 52374 1 152 . 1 . 1 20 20 ALA C C 13 181.178 0.0 . 1 . . . . . 20 ALA C . 52374 1 153 . 1 . 1 20 20 ALA CA C 13 54.779 0.0085 . 1 . . . . . 20 ALA CA . 52374 1 154 . 1 . 1 20 20 ALA CB C 13 18.298 0.0579 . 1 . . . . . 20 ALA CB . 52374 1 155 . 1 . 1 20 20 ALA N N 15 119.037 0.1423 . 1 . . . . . 20 ALA N . 52374 1 156 . 1 . 1 21 21 SER H H 1 8.543 0.0122 . 1 . . . . . 21 SER H . 52374 1 157 . 1 . 1 21 21 SER HA H 1 4.3553 0.002 . 1 . . . . . 21 SER HA . 52374 1 158 . 1 . 1 21 21 SER HB2 H 1 4.1538 0.013 . 2 . . . . . 21 SER HB2 . 52374 1 159 . 1 . 1 21 21 SER HB3 H 1 4.0089 0.0071 . 2 . . . . . 21 SER HB3 . 52374 1 160 . 1 . 1 21 21 SER C C 13 176.513 0.0 . 1 . . . . . 21 SER C . 52374 1 161 . 1 . 1 21 21 SER CA C 13 61.269 0.0445 . 1 . . . . . 21 SER CA . 52374 1 162 . 1 . 1 21 21 SER CB C 13 62.612 0.0257 . 1 . . . . . 21 SER CB . 52374 1 163 . 1 . 1 21 21 SER N N 15 113.2 0.1569 . 1 . . . . . 21 SER N . 52374 1 164 . 1 . 1 22 22 SER H H 1 7.859 0.0052 . 1 . . . . . 22 SER H . 52374 1 165 . 1 . 1 22 22 SER HA H 1 4.6931 0.0029 . 1 . . . . . 22 SER HA . 52374 1 166 . 1 . 1 22 22 SER HB2 H 1 4.1859 0.0004 . 1 . . . . . 22 SER HB# . 52374 1 167 . 1 . 1 22 22 SER HB3 H 1 4.1859 0.0004 . 1 . . . . . 22 SER HB# . 52374 1 168 . 1 . 1 22 22 SER C C 13 172.406 0.0 . 1 . . . . . 22 SER C . 52374 1 169 . 1 . 1 22 22 SER CA C 13 58.611 0.0306 . 1 . . . . . 22 SER CA . 52374 1 170 . 1 . 1 22 22 SER CB C 13 63.979 0.0038 . 1 . . . . . 22 SER CB . 52374 1 171 . 1 . 1 22 22 SER N N 15 113.991 0.146 . 1 . . . . . 22 SER N . 52374 1 172 . 1 . 1 23 23 LYS H H 1 7.498 0.0045 . 1 . . . . . 23 LYS H . 52374 1 173 . 1 . 1 23 23 LYS HA H 1 3.994 0.0061 . 1 . . . . . 23 LYS HA . 52374 1 174 . 1 . 1 23 23 LYS HB2 H 1 2.3085 0.0031 . 2 . . . . . 23 LYS HB2 . 52374 1 175 . 1 . 1 23 23 LYS HB3 H 1 1.8819 0.0034 . 2 . . . . . 23 LYS HB3 . 52374 1 176 . 1 . 1 23 23 LYS C C 13 175.239 0.0 . 1 . . . . . 23 LYS C . 52374 1 177 . 1 . 1 23 23 LYS CA C 13 57.014 3.7118 . 1 . . . . . 23 LYS CA . 52374 1 178 . 1 . 1 23 23 LYS CB C 13 27.887 0.0415 . 1 . . . . . 23 LYS CB . 52374 1 179 . 1 . 1 23 23 LYS N N 15 113.052 0.1374 . 1 . . . . . 23 LYS N . 52374 1 180 . 1 . 1 24 24 VAL H H 1 7.866 0.0099 . 1 . . . . . 24 VAL H . 52374 1 181 . 1 . 1 24 24 VAL HA H 1 3.6078 0.0007 . 1 . . . . . 24 VAL HA . 52374 1 182 . 1 . 1 24 24 VAL HB H 1 1.8658 0.0029 . 1 . . . . . 24 VAL HB . 52374 1 183 . 1 . 1 24 24 VAL C C 13 176.383 0.0 . 1 . . . . . 24 VAL C . 52374 1 184 . 1 . 1 24 24 VAL CA C 13 64.307 0.0 . 1 . . . . . 24 VAL CA . 52374 1 185 . 1 . 1 24 24 VAL CB C 13 32.199 0.0789 . 1 . . . . . 24 VAL CB . 52374 1 186 . 1 . 1 24 24 VAL N N 15 117.102 0.1155 . 1 . . . . . 24 VAL N . 52374 1 187 . 1 . 1 25 25 THR H H 1 6.401 0.0091 . 1 . . . . . 25 THR H . 52374 1 188 . 1 . 1 25 25 THR HA H 1 4.5244 0.002 . 1 . . . . . 25 THR HA . 52374 1 189 . 1 . 1 25 25 THR HB H 1 4.7322 0.0004 . 1 . . . . . 25 THR HB . 52374 1 190 . 1 . 1 25 25 THR C C 13 174.772 0.0 . 1 . . . . . 25 THR C . 52374 1 191 . 1 . 1 25 25 THR CA C 13 59.977 0.0414 . 1 . . . . . 25 THR CA . 52374 1 192 . 1 . 1 25 25 THR CB C 13 71.333 0.1619 . 1 . . . . . 25 THR CB . 52374 1 193 . 1 . 1 25 25 THR N N 15 115.914 0.1254 . 1 . . . . . 25 THR N . 52374 1 194 . 1 . 1 26 26 GLU H H 1 8.883 0.0089 . 1 . . . . . 26 GLU H . 52374 1 195 . 1 . 1 26 26 GLU HA H 1 3.9042 0.0028 . 1 . . . . . 26 GLU HA . 52374 1 196 . 1 . 1 26 26 GLU HB2 H 1 2.0343 0.0029 . 1 . . . . . 26 GLU HB# . 52374 1 197 . 1 . 1 26 26 GLU HB3 H 1 2.0343 0.0029 . 1 . . . . . 26 GLU HB# . 52374 1 198 . 1 . 1 26 26 GLU C C 13 178.957 0.0 . 1 . . . . . 26 GLU C . 52374 1 199 . 1 . 1 26 26 GLU CA C 13 60.451 0.0125 . 1 . . . . . 26 GLU CA . 52374 1 200 . 1 . 1 26 26 GLU CB C 13 28.997 16.852 . 1 . . . . . 26 GLU CB . 52374 1 201 . 1 . 1 26 26 GLU N N 15 120.115 0.1252 . 1 . . . . . 26 GLU N . 52374 1 202 . 1 . 1 27 27 ALA H H 1 8.179 0.0136 . 1 . . . . . 27 ALA H . 52374 1 203 . 1 . 1 27 27 ALA HA H 1 4.0646 0.0026 . 1 . . . . . 27 ALA HA . 52374 1 204 . 1 . 1 27 27 ALA HB1 H 1 1.3467 0.0007 . 1 . . . . . 27 ALA HB# . 52374 1 205 . 1 . 1 27 27 ALA HB2 H 1 1.3467 0.0007 . 1 . . . . . 27 ALA HB# . 52374 1 206 . 1 . 1 27 27 ALA HB3 H 1 1.3467 0.0007 . 1 . . . . . 27 ALA HB# . 52374 1 207 . 1 . 1 27 27 ALA C C 13 180.395 0.0 . 1 . . . . . 27 ALA C . 52374 1 208 . 1 . 1 27 27 ALA CA C 13 54.639 0.037 . 1 . . . . . 27 ALA CA . 52374 1 209 . 1 . 1 27 27 ALA CB C 13 18.29 0.0309 . 1 . . . . . 27 ALA CB . 52374 1 210 . 1 . 1 27 27 ALA N N 15 120.498 0.1414 . 1 . . . . . 27 ALA N . 52374 1 211 . 1 . 1 28 28 LEU H H 1 7.186 0.0087 . 1 . . . . . 28 LEU H . 52374 1 212 . 1 . 1 28 28 LEU HA H 1 3.7146 0.0114 . 1 . . . . . 28 LEU HA . 52374 1 213 . 1 . 1 28 28 LEU HB2 H 1 1.59 0.0251 . 2 . . . . . 28 LEU HB2 . 52374 1 214 . 1 . 1 28 28 LEU HB3 H 1 0.9563 0.004 . 2 . . . . . 28 LEU HB3 . 52374 1 215 . 1 . 1 28 28 LEU C C 13 176.888 0.0 . 1 . . . . . 28 LEU C . 52374 1 216 . 1 . 1 28 28 LEU CA C 13 57.362 0.0172 . 1 . . . . . 28 LEU CA . 52374 1 217 . 1 . 1 28 28 LEU CB C 13 41.845 0.0158 . 1 . . . . . 28 LEU CB . 52374 1 218 . 1 . 1 28 28 LEU N N 15 119.235 0.1302 . 1 . . . . . 28 LEU N . 52374 1 219 . 1 . 1 29 29 ILE H H 1 7.697 0.0088 . 1 . . . . . 29 ILE H . 52374 1 220 . 1 . 1 29 29 ILE HA H 1 3.1369 0.002 . 1 . . . . . 29 ILE HA . 52374 1 221 . 1 . 1 29 29 ILE HB H 1 1.7862 0.0007 . 1 . . . . . 29 ILE HB . 52374 1 222 . 1 . 1 29 29 ILE C C 13 178.146 0.0 . 1 . . . . . 29 ILE C . 52374 1 223 . 1 . 1 29 29 ILE CA C 13 64.341 0.0577 . 1 . . . . . 29 ILE CA . 52374 1 224 . 1 . 1 29 29 ILE CB C 13 37.112 0.0226 . 1 . . . . . 29 ILE CB . 52374 1 225 . 1 . 1 29 29 ILE N N 15 118.63 0.1645 . 1 . . . . . 29 ILE N . 52374 1 226 . 1 . 1 30 30 ALA H H 1 7.296 0.0092 . 1 . . . . . 30 ALA H . 52374 1 227 . 1 . 1 30 30 ALA HA H 1 3.9905 0.0021 . 1 . . . . . 30 ALA HA . 52374 1 228 . 1 . 1 30 30 ALA HB1 H 1 1.4197 0.0004 . 1 . . . . . 30 ALA HB# . 52374 1 229 . 1 . 1 30 30 ALA HB2 H 1 1.4197 0.0004 . 1 . . . . . 30 ALA HB# . 52374 1 230 . 1 . 1 30 30 ALA HB3 H 1 1.4197 0.0004 . 1 . . . . . 30 ALA HB# . 52374 1 231 . 1 . 1 30 30 ALA C C 13 180.541 0.0 . 1 . . . . . 30 ALA C . 52374 1 232 . 1 . 1 30 30 ALA CA C 13 54.75 0.0113 . 1 . . . . . 30 ALA CA . 52374 1 233 . 1 . 1 30 30 ALA CB C 13 18.3 0.0513 . 1 . . . . . 30 ALA CB . 52374 1 234 . 1 . 1 30 30 ALA N N 15 118.709 0.1235 . 1 . . . . . 30 ALA N . 52374 1 235 . 1 . 1 31 31 LYS H H 1 7.117 0.0074 . 1 . . . . . 31 LYS H . 52374 1 236 . 1 . 1 31 31 LYS HA H 1 4.0793 0.0013 . 1 . . . . . 31 LYS HA . 52374 1 237 . 1 . 1 31 31 LYS HB2 H 1 2.305 0.0049 . 2 . . . . . 31 LYS HB2 . 52374 1 238 . 1 . 1 31 31 LYS HB3 H 1 1.9634 0.0026 . 2 . . . . . 31 LYS HB3 . 52374 1 239 . 1 . 1 31 31 LYS C C 13 179.673 0.0 . 1 . . . . . 31 LYS C . 52374 1 240 . 1 . 1 31 31 LYS CA C 13 59.917 0.0198 . 1 . . . . . 31 LYS CA . 52374 1 241 . 1 . 1 31 31 LYS CB C 13 30.941 0.014 . 1 . . . . . 31 LYS CB . 52374 1 242 . 1 . 1 31 31 LYS N N 15 119.269 0.1659 . 1 . . . . . 31 LYS N . 52374 1 243 . 1 . 1 32 32 TYR H H 1 8.709 0.0108 . 1 . . . . . 32 TYR H . 52374 1 244 . 1 . 1 32 32 TYR HA H 1 3.73 0.0052 . 1 . . . . . 32 TYR HA . 52374 1 245 . 1 . 1 32 32 TYR HB2 H 1 3.2803 0.0137 . 2 . . . . . 32 TYR HB2 . 52374 1 246 . 1 . 1 32 32 TYR HB3 H 1 3.1005 0.0041 . 2 . . . . . 32 TYR HB3 . 52374 1 247 . 1 . 1 32 32 TYR C C 13 180.894 0.0 . 1 . . . . . 32 TYR C . 52374 1 248 . 1 . 1 32 32 TYR CA C 13 57.315 0.0541 . 1 . . . . . 32 TYR CA . 52374 1 249 . 1 . 1 32 32 TYR CB C 13 35.767 0.0792 . 1 . . . . . 32 TYR CB . 52374 1 250 . 1 . 1 32 32 TYR N N 15 122.142 0.0823 . 1 . . . . . 32 TYR N . 52374 1 251 . 1 . 1 33 33 LYS H H 1 7.834 0.0092 . 1 . . . . . 33 LYS H . 52374 1 252 . 1 . 1 33 33 LYS HA H 1 3.9427 0.0026 . 1 . . . . . 33 LYS HA . 52374 1 253 . 1 . 1 33 33 LYS HB2 H 1 1.9079 0.001 . 1 . . . . . 33 LYS HB# . 52374 1 254 . 1 . 1 33 33 LYS HB3 H 1 1.9079 0.001 . 1 . . . . . 33 LYS HB# . 52374 1 255 . 1 . 1 33 33 LYS C C 13 177.141 0.0 . 1 . . . . . 33 LYS C . 52374 1 256 . 1 . 1 33 33 LYS CA C 13 59.092 0.0232 . 1 . . . . . 33 LYS CA . 52374 1 257 . 1 . 1 33 33 LYS CB C 13 32.863 0.0407 . 1 . . . . . 33 LYS CB . 52374 1 258 . 1 . 1 33 33 LYS N N 15 118.367 0.1977 . 1 . . . . . 33 LYS N . 52374 1 259 . 1 . 1 34 34 THR H H 1 7.413 0.0076 . 1 . . . . . 34 THR H . 52374 1 260 . 1 . 1 34 34 THR HA H 1 4.2823 0.0124 . 1 . . . . . 34 THR HA . 52374 1 261 . 1 . 1 34 34 THR HB H 1 4.5726 0.0235 . 1 . . . . . 34 THR HB . 52374 1 262 . 1 . 1 34 34 THR C C 13 173.295 0.0 . 1 . . . . . 34 THR C . 52374 1 263 . 1 . 1 34 34 THR CA C 13 60.384 0.025 . 1 . . . . . 34 THR CA . 52374 1 264 . 1 . 1 34 34 THR CB C 13 68.828 0.0957 . 1 . . . . . 34 THR CB . 52374 1 265 . 1 . 1 34 34 THR N N 15 107.497 0.1243 . 1 . . . . . 34 THR N . 52374 1 266 . 1 . 1 35 35 PHE H H 1 7.713 0.0079 . 1 . . . . . 35 PHE H . 52374 1 267 . 1 . 1 35 35 PHE HA H 1 3.9917 0.0035 . 1 . . . . . 35 PHE HA . 52374 1 268 . 1 . 1 35 35 PHE HB2 H 1 3.5409 0.0036 . 1 . . . . . 35 PHE HB# . 52374 1 269 . 1 . 1 35 35 PHE HB3 H 1 3.5409 0.0036 . 1 . . . . . 35 PHE HB# . 52374 1 270 . 1 . 1 35 35 PHE C C 13 172.983 0.0 . 1 . . . . . 35 PHE C . 52374 1 271 . 1 . 1 35 35 PHE CA C 13 58.65 0.0303 . 1 . . . . . 35 PHE CA . 52374 1 272 . 1 . 1 35 35 PHE CB C 13 35.164 0.039 . 1 . . . . . 35 PHE CB . 52374 1 273 . 1 . 1 35 35 PHE N N 15 115.806 0.0759 . 1 . . . . . 35 PHE N . 52374 1 274 . 1 . 1 36 36 ASP H H 1 7.54 0.0093 . 1 . . . . . 36 ASP H . 52374 1 275 . 1 . 1 36 36 ASP HA H 1 4.7568 0.0039 . 1 . . . . . 36 ASP HA . 52374 1 276 . 1 . 1 36 36 ASP HB2 H 1 2.7001 0.0017 . 2 . . . . . 36 ASP HB2 . 52374 1 277 . 1 . 1 36 36 ASP HB3 H 1 2.3966 0.0008 . 2 . . . . . 36 ASP HB3 . 52374 1 278 . 1 . 1 36 36 ASP C C 13 172.989 0.0 . 1 . . . . . 36 ASP C . 52374 1 279 . 1 . 1 36 36 ASP CA C 13 52.678 0.0313 . 1 . . . . . 36 ASP CA . 52374 1 280 . 1 . 1 36 36 ASP CB C 13 41.66 0.0262 . 1 . . . . . 36 ASP CB . 52374 1 281 . 1 . 1 36 36 ASP N N 15 121.234 0.1455 . 1 . . . . . 36 ASP N . 52374 1 282 . 1 . 1 37 37 TYR H H 1 7.734 0.0103 . 1 . . . . . 37 TYR H . 52374 1 283 . 1 . 1 37 37 TYR HA H 1 5.141 0.0 . 1 . . . . . 37 TYR HA . 52374 1 284 . 1 . 1 37 37 TYR HB2 H 1 2.96 0.0 . 2 . . . . . 37 TYR HB2 . 52374 1 285 . 1 . 1 37 37 TYR HB3 H 1 2.914 0.0 . 2 . . . . . 37 TYR HB3 . 52374 1 286 . 1 . 1 37 37 TYR CA C 13 54.286 0.0 . 1 . . . . . 37 TYR CA . 52374 1 287 . 1 . 1 37 37 TYR CB C 13 39.286 0.0 . 1 . . . . . 37 TYR CB . 52374 1 288 . 1 . 1 37 37 TYR N N 15 120.004 0.1451 . 1 . . . . . 37 TYR N . 52374 1 289 . 1 . 1 38 38 PRO HA H 1 4.5337 0.0052 . 1 . . . . . 38 PRO HA . 52374 1 290 . 1 . 1 38 38 PRO HB2 H 1 2.3265 0.0055 . 2 . . . . . 38 PRO HB2 . 52374 1 291 . 1 . 1 38 38 PRO HB3 H 1 2.1218 0.0057 . 2 . . . . . 38 PRO HB3 . 52374 1 292 . 1 . 1 38 38 PRO C C 13 173.669 0.0 . 1 . . . . . 38 PRO C . 52374 1 293 . 1 . 1 38 38 PRO CA C 13 62.018 0.0539 . 1 . . . . . 38 PRO CA . 52374 1 294 . 1 . 1 38 38 PRO CB C 13 32.465 0.0079 . 1 . . . . . 38 PRO CB . 52374 1 295 . 1 . 1 39 39 ASP H H 1 8.008 0.0093 . 1 . . . . . 39 ASP H . 52374 1 296 . 1 . 1 39 39 ASP HA H 1 4.5537 0.0039 . 1 . . . . . 39 ASP HA . 52374 1 297 . 1 . 1 39 39 ASP HB2 H 1 2.8677 0.004 . 2 . . . . . 39 ASP HB2 . 52374 1 298 . 1 . 1 39 39 ASP HB3 H 1 2.6602 0.0057 . 2 . . . . . 39 ASP HB3 . 52374 1 299 . 1 . 1 39 39 ASP C C 13 175.062 0.0 . 1 . . . . . 39 ASP C . 52374 1 300 . 1 . 1 39 39 ASP CA C 13 52.223 0.0218 . 1 . . . . . 39 ASP CA . 52374 1 301 . 1 . 1 39 39 ASP CB C 13 39.842 0.1027 . 1 . . . . . 39 ASP CB . 52374 1 302 . 1 . 1 39 39 ASP N N 15 116.477 0.1401 . 1 . . . . . 39 ASP N . 52374 1 303 . 1 . 1 40 40 ASP H H 1 7.68 0.0077 . 1 . . . . . 40 ASP H . 52374 1 304 . 1 . 1 40 40 ASP HA H 1 4.7695 0.006 . 1 . . . . . 40 ASP HA . 52374 1 305 . 1 . 1 40 40 ASP HB2 H 1 2.918 0.0037 . 2 . . . . . 40 ASP HB2 . 52374 1 306 . 1 . 1 40 40 ASP HB3 H 1 2.5545 0.0014 . 2 . . . . . 40 ASP HB3 . 52374 1 307 . 1 . 1 40 40 ASP C C 13 174.762 0.0 . 1 . . . . . 40 ASP C . 52374 1 308 . 1 . 1 40 40 ASP CA C 13 52.117 0.0176 . 1 . . . . . 40 ASP CA . 52374 1 309 . 1 . 1 40 40 ASP CB C 13 43.919 0.0347 . 1 . . . . . 40 ASP CB . 52374 1 310 . 1 . 1 40 40 ASP N N 15 121.044 0.1504 . 1 . . . . . 40 ASP N . 52374 1 311 . 1 . 1 41 41 ASP H H 1 8.509 0.0124 . 1 . . . . . 41 ASP H . 52374 1 312 . 1 . 1 41 41 ASP HA H 1 4.1273 0.0099 . 1 . . . . . 41 ASP HA . 52374 1 313 . 1 . 1 41 41 ASP HB2 H 1 2.6241 0.0 . 1 . . . . . 41 ASP HB# . 52374 1 314 . 1 . 1 41 41 ASP HB3 H 1 2.6241 0.0 . 1 . . . . . 41 ASP HB# . 52374 1 315 . 1 . 1 41 41 ASP C C 13 177.259 0.0 . 1 . . . . . 41 ASP C . 52374 1 316 . 1 . 1 41 41 ASP CA C 13 58.377 0.0458 . 1 . . . . . 41 ASP CA . 52374 1 317 . 1 . 1 41 41 ASP CB C 13 41.302 0.0161 . 1 . . . . . 41 ASP CB . 52374 1 318 . 1 . 1 41 41 ASP N N 15 119.038 0.1306 . 1 . . . . . 41 ASP N . 52374 1 319 . 1 . 1 42 42 ILE H H 1 7.782 0.0073 . 1 . . . . . 42 ILE H . 52374 1 320 . 1 . 1 42 42 ILE HA H 1 3.7624 0.0201 . 1 . . . . . 42 ILE HA . 52374 1 321 . 1 . 1 42 42 ILE HB H 1 1.8488 0.0167 . 1 . . . . . 42 ILE HB . 52374 1 322 . 1 . 1 42 42 ILE C C 13 177.557 0.0 . 1 . . . . . 42 ILE C . 52374 1 323 . 1 . 1 42 42 ILE CA C 13 65.743 0.0116 . 1 . . . . . 42 ILE CA . 52374 1 324 . 1 . 1 42 42 ILE CB C 13 37.988 0.0329 . 1 . . . . . 42 ILE CB . 52374 1 325 . 1 . 1 42 42 ILE N N 15 118.524 0.1398 . 1 . . . . . 42 ILE N . 52374 1 326 . 1 . 1 43 43 THR H H 1 8.541 0.0067 . 1 . . . . . 43 THR H . 52374 1 327 . 1 . 1 43 43 THR HA H 1 4.2009 0.0006 . 1 . . . . . 43 THR HA . 52374 1 328 . 1 . 1 43 43 THR HB H 1 4.354 0.0045 . 1 . . . . . 43 THR HB . 52374 1 329 . 1 . 1 43 43 THR C C 13 177.035 0.0 . 1 . . . . . 43 THR C . 52374 1 330 . 1 . 1 43 43 THR CA C 13 66.521 0.028 . 1 . . . . . 43 THR CA . 52374 1 331 . 1 . 1 43 43 THR CB C 13 68.204 0.0387 . 1 . . . . . 43 THR CB . 52374 1 332 . 1 . 1 43 43 THR N N 15 118.171 0.1418 . 1 . . . . . 43 THR N . 52374 1 333 . 1 . 1 44 44 ARG H H 1 8.268 0.0069 . 1 . . . . . 44 ARG H . 52374 1 334 . 1 . 1 44 44 ARG HA H 1 3.6069 0.0001 . 1 . . . . . 44 ARG HA . 52374 1 335 . 1 . 1 44 44 ARG HB2 H 1 1.6937 0.0023 . 2 . . . . . 44 ARG HB2 . 52374 1 336 . 1 . 1 44 44 ARG HB3 H 1 1.5127 0.0063 . 2 . . . . . 44 ARG HB3 . 52374 1 337 . 1 . 1 44 44 ARG C C 13 178.114 0.0 . 1 . . . . . 44 ARG C . 52374 1 338 . 1 . 1 44 44 ARG CA C 13 60.468 0.0572 . 1 . . . . . 44 ARG CA . 52374 1 339 . 1 . 1 44 44 ARG CB C 13 30.308 0.0039 . 1 . . . . . 44 ARG CB . 52374 1 340 . 1 . 1 44 44 ARG N N 15 118.167 0.1705 . 1 . . . . . 44 ARG N . 52374 1 341 . 1 . 1 45 45 ASN H H 1 8.177 0.0112 . 1 . . . . . 45 ASN H . 52374 1 342 . 1 . 1 45 45 ASN HA H 1 4.4919 0.0105 . 1 . . . . . 45 ASN HA . 52374 1 343 . 1 . 1 45 45 ASN HB2 H 1 3.2607 0.01 . 2 . . . . . 45 ASN HB2 . 52374 1 344 . 1 . 1 45 45 ASN HB3 H 1 2.7905 0.0026 . 2 . . . . . 45 ASN HB3 . 52374 1 345 . 1 . 1 45 45 ASN C C 13 177.716 0.0 . 1 . . . . . 45 ASN C . 52374 1 346 . 1 . 1 45 45 ASN CA C 13 56.197 0.0149 . 1 . . . . . 45 ASN CA . 52374 1 347 . 1 . 1 45 45 ASN CB C 13 37.228 0.015 . 1 . . . . . 45 ASN CB . 52374 1 348 . 1 . 1 45 45 ASN N N 15 117.585 0.1553 . 1 . . . . . 45 ASN N . 52374 1 349 . 1 . 1 46 46 TYR H H 1 8.884 0.0077 . 1 . . . . . 46 TYR H . 52374 1 350 . 1 . 1 46 46 TYR HA H 1 4.1847 0.0119 . 1 . . . . . 46 TYR HA . 52374 1 351 . 1 . 1 46 46 TYR HB2 H 1 3.4377 0.0016 . 2 . . . . . 46 TYR HB2 . 52374 1 352 . 1 . 1 46 46 TYR HB3 H 1 3.0699 0.0004 . 2 . . . . . 46 TYR HB3 . 52374 1 353 . 1 . 1 46 46 TYR C C 13 175.854 0.0 . 1 . . . . . 46 TYR C . 52374 1 354 . 1 . 1 46 46 TYR CA C 13 61.756 0.0444 . 1 . . . . . 46 TYR CA . 52374 1 355 . 1 . 1 46 46 TYR CB C 13 38.67 0.019 . 1 . . . . . 46 TYR CB . 52374 1 356 . 1 . 1 46 46 TYR N N 15 125.704 0.184 . 1 . . . . . 46 TYR N . 52374 1 357 . 1 . 1 47 47 ILE H H 1 8.297 0.0115 . 1 . . . . . 47 ILE H . 52374 1 358 . 1 . 1 47 47 ILE HA H 1 3.2469 0.0066 . 1 . . . . . 47 ILE HA . 52374 1 359 . 1 . 1 47 47 ILE HB H 1 2.0054 0.0061 . 1 . . . . . 47 ILE HB . 52374 1 360 . 1 . 1 47 47 ILE C C 13 178.037 0.0 . 1 . . . . . 47 ILE C . 52374 1 361 . 1 . 1 47 47 ILE CA C 13 61.022 0.0102 . 1 . . . . . 47 ILE CA . 52374 1 362 . 1 . 1 47 47 ILE CB C 13 35.084 0.05 . 1 . . . . . 47 ILE CB . 52374 1 363 . 1 . 1 47 47 ILE N N 15 118.601 0.1804 . 1 . . . . . 47 ILE N . 52374 1 364 . 1 . 1 48 48 GLN H H 1 8.443 0.0105 . 1 . . . . . 48 GLN H . 52374 1 365 . 1 . 1 48 48 GLN HA H 1 3.2744 0.0006 . 1 . . . . . 48 GLN HA . 52374 1 366 . 1 . 1 48 48 GLN HB2 H 1 2.1241 0.0066 . 2 . . . . . 48 GLN HB2 . 52374 1 367 . 1 . 1 48 48 GLN HB3 H 1 1.977 0.007 . 2 . . . . . 48 GLN HB3 . 52374 1 368 . 1 . 1 48 48 GLN C C 13 176.161 0.0 . 1 . . . . . 48 GLN C . 52374 1 369 . 1 . 1 48 48 GLN CA C 13 60.567 0.0069 . 1 . . . . . 48 GLN CA . 52374 1 370 . 1 . 1 48 48 GLN CB C 13 28.335 0.0199 . 1 . . . . . 48 GLN CB . 52374 1 371 . 1 . 1 48 48 GLN N N 15 119.043 0.1513 . 1 . . . . . 48 GLN N . 52374 1 372 . 1 . 1 49 49 CYS H H 1 8.065 0.0092 . 1 . . . . . 49 CYS H . 52374 1 373 . 1 . 1 49 49 CYS HA H 1 4.2256 0.0021 . 1 . . . . . 49 CYS HA . 52374 1 374 . 1 . 1 49 49 CYS HB2 H 1 3.6393 0.0086 . 2 . . . . . 49 CYS HB2 . 52374 1 375 . 1 . 1 49 49 CYS HB3 H 1 3.1104 0.0026 . 2 . . . . . 49 CYS HB3 . 52374 1 376 . 1 . 1 49 49 CYS C C 13 176.282 0.0 . 1 . . . . . 49 CYS C . 52374 1 377 . 1 . 1 49 49 CYS CA C 13 60.014 0.0173 . 1 . . . . . 49 CYS CA . 52374 1 378 . 1 . 1 49 49 CYS CB C 13 35.898 0.0382 . 1 . . . . . 49 CYS CB . 52374 1 379 . 1 . 1 49 49 CYS N N 15 116.472 0.1424 . 1 . . . . . 49 CYS N . 52374 1 380 . 1 . 1 50 50 ILE H H 1 7.766 0.0131 . 1 . . . . . 50 ILE H . 52374 1 381 . 1 . 1 50 50 ILE HA H 1 3.1865 0.0029 . 1 . . . . . 50 ILE HA . 52374 1 382 . 1 . 1 50 50 ILE HB H 1 1.4645 0.0005 . 1 . . . . . 50 ILE HB . 52374 1 383 . 1 . 1 50 50 ILE C C 13 177.253 0.0 . 1 . . . . . 50 ILE C . 52374 1 384 . 1 . 1 50 50 ILE CA C 13 65.695 0.0173 . 1 . . . . . 50 ILE CA . 52374 1 385 . 1 . 1 50 50 ILE CB C 13 37.462 0.01 . 1 . . . . . 50 ILE CB . 52374 1 386 . 1 . 1 50 50 ILE N N 15 123.304 0.1978 . 1 . . . . . 50 ILE N . 52374 1 387 . 1 . 1 51 51 PHE H H 1 8.186 0.0172 . 1 . . . . . 51 PHE H . 52374 1 388 . 1 . 1 51 51 PHE HA H 1 3.9685 0.0 . 1 . . . . . 51 PHE HA . 52374 1 389 . 1 . 1 51 51 PHE HB2 H 1 3.1311 0.0039 . 2 . . . . . 51 PHE HB2 . 52374 1 390 . 1 . 1 51 51 PHE HB3 H 1 2.9403 0.0015 . 2 . . . . . 51 PHE HB3 . 52374 1 391 . 1 . 1 51 51 PHE C C 13 178.692 0.0 . 1 . . . . . 51 PHE C . 52374 1 392 . 1 . 1 51 51 PHE CA C 13 61.937 0.0995 . 1 . . . . . 51 PHE CA . 52374 1 393 . 1 . 1 51 51 PHE CB C 13 38.418 0.0158 . 1 . . . . . 51 PHE CB . 52374 1 394 . 1 . 1 51 51 PHE N N 15 116.953 0.1506 . 1 . . . . . 51 PHE N . 52374 1 395 . 1 . 1 52 52 VAL H H 1 8.982 0.0094 . 1 . . . . . 52 VAL H . 52374 1 396 . 1 . 1 52 52 VAL HA H 1 4.3063 0.001 . 1 . . . . . 52 VAL HA . 52374 1 397 . 1 . 1 52 52 VAL HB H 1 2.3766 0.0022 . 1 . . . . . 52 VAL HB . 52374 1 398 . 1 . 1 52 52 VAL C C 13 180.964 0.0 . 1 . . . . . 52 VAL C . 52374 1 399 . 1 . 1 52 52 VAL CA C 13 67.166 0.0436 . 1 . . . . . 52 VAL CA . 52374 1 400 . 1 . 1 52 52 VAL CB C 13 31.845 0.15 . 1 . . . . . 52 VAL CB . 52374 1 401 . 1 . 1 52 52 VAL N N 15 121.756 0.1583 . 1 . . . . . 52 VAL N . 52374 1 402 . 1 . 1 53 53 LYS H H 1 8.726 0.0091 . 1 . . . . . 53 LYS H . 52374 1 403 . 1 . 1 53 53 LYS HA H 1 4.2472 0.001 . 1 . . . . . 53 LYS HA . 52374 1 404 . 1 . 1 53 53 LYS HB2 H 1 2.254 0.0031 . 2 . . . . . 53 LYS HB2 . 52374 1 405 . 1 . 1 53 53 LYS HB3 H 1 2.0617 0.008 . 2 . . . . . 53 LYS HB3 . 52374 1 406 . 1 . 1 53 53 LYS C C 13 178.733 0.0 . 1 . . . . . 53 LYS C . 52374 1 407 . 1 . 1 53 53 LYS CA C 13 59.124 0.0373 . 1 . . . . . 53 LYS CA . 52374 1 408 . 1 . 1 53 53 LYS CB C 13 31.568 0.0519 . 1 . . . . . 53 LYS CB . 52374 1 409 . 1 . 1 53 53 LYS N N 15 124.135 0.1288 . 1 . . . . . 53 LYS N . 52374 1 410 . 1 . 1 54 54 PHE H H 1 8.225 0.0095 . 1 . . . . . 54 PHE H . 52374 1 411 . 1 . 1 54 54 PHE HA H 1 4.5292 0.0134 . 1 . . . . . 54 PHE HA . 52374 1 412 . 1 . 1 54 54 PHE HB2 H 1 3.2948 0.0003 . 2 . . . . . 54 PHE HB2 . 52374 1 413 . 1 . 1 54 54 PHE HB3 H 1 3.2146 0.0004 . 2 . . . . . 54 PHE HB3 . 52374 1 414 . 1 . 1 54 54 PHE C C 13 173.932 0.0 . 1 . . . . . 54 PHE C . 52374 1 415 . 1 . 1 54 54 PHE CA C 13 56.578 0.0538 . 1 . . . . . 54 PHE CA . 52374 1 416 . 1 . 1 54 54 PHE CB C 13 38.531 0.0368 . 1 . . . . . 54 PHE CB . 52374 1 417 . 1 . 1 54 54 PHE N N 15 117.303 0.1157 . 1 . . . . . 54 PHE N . 52374 1 418 . 1 . 1 55 55 ASP H H 1 8.589 0.0105 . 1 . . . . . 55 ASP H . 52374 1 419 . 1 . 1 55 55 ASP HA H 1 4.6651 0.0007 . 1 . . . . . 55 ASP HA . 52374 1 420 . 1 . 1 55 55 ASP HB2 H 1 3.5522 0.0012 . 2 . . . . . 55 ASP HB2 . 52374 1 421 . 1 . 1 55 55 ASP HB3 H 1 2.564 0.0015 . 2 . . . . . 55 ASP HB3 . 52374 1 422 . 1 . 1 55 55 ASP C C 13 174.349 0.0 . 1 . . . . . 55 ASP C . 52374 1 423 . 1 . 1 55 55 ASP CA C 13 55.534 0.0006 . 1 . . . . . 55 ASP CA . 52374 1 424 . 1 . 1 55 55 ASP CB C 13 39.837 0.0021 . 1 . . . . . 55 ASP CB . 52374 1 425 . 1 . 1 55 55 ASP N N 15 119.85 0.1897 . 1 . . . . . 55 ASP N . 52374 1 426 . 1 . 1 56 56 LEU H H 1 8.587 0.0063 . 1 . . . . . 56 LEU H . 52374 1 427 . 1 . 1 56 56 LEU HA H 1 4.7573 0.0186 . 1 . . . . . 56 LEU HA . 52374 1 428 . 1 . 1 56 56 LEU HB2 H 1 1.8185 0.003 . 1 . . . . . 56 LEU HB# . 52374 1 429 . 1 . 1 56 56 LEU HB3 H 1 1.8185 0.003 . 1 . . . . . 56 LEU HB# . 52374 1 430 . 1 . 1 56 56 LEU C C 13 176.009 0.0 . 1 . . . . . 56 LEU C . 52374 1 431 . 1 . 1 56 56 LEU CA C 13 54.511 0.0304 . 1 . . . . . 56 LEU CA . 52374 1 432 . 1 . 1 56 56 LEU CB C 13 43.45 0.0474 . 1 . . . . . 56 LEU CB . 52374 1 433 . 1 . 1 56 56 LEU N N 15 110.852 0.1559 . 1 . . . . . 56 LEU N . 52374 1 434 . 1 . 1 57 57 PHE H H 1 7.281 0.0101 . 1 . . . . . 57 PHE H . 52374 1 435 . 1 . 1 57 57 PHE HA H 1 4.5615 0.0 . 1 . . . . . 57 PHE HA . 52374 1 436 . 1 . 1 57 57 PHE HB2 H 1 2.6046 0.0119 . 2 . . . . . 57 PHE HB2 . 52374 1 437 . 1 . 1 57 57 PHE HB3 H 1 2.2665 0.0016 . 2 . . . . . 57 PHE HB3 . 52374 1 438 . 1 . 1 57 57 PHE C C 13 181.825 0.0 . 1 . . . . . 57 PHE C . 52374 1 439 . 1 . 1 57 57 PHE CA C 13 56.502 0.0342 . 1 . . . . . 57 PHE CA . 52374 1 440 . 1 . 1 57 57 PHE CB C 13 44.855 0.0297 . 1 . . . . . 57 PHE CB . 52374 1 441 . 1 . 1 57 57 PHE N N 15 118.328 0.1792 . 1 . . . . . 57 PHE N . 52374 1 442 . 1 . 1 58 58 ASP H H 1 7.316 0.0088 . 1 . . . . . 58 ASP H . 52374 1 443 . 1 . 1 58 58 ASP HA H 1 4.5933 0.0025 . 1 . . . . . 58 ASP HA . 52374 1 444 . 1 . 1 58 58 ASP HB2 H 1 2.4227 0.0003 . 2 . . . . . 58 ASP HB2 . 52374 1 445 . 1 . 1 58 58 ASP HB3 H 1 2.364 0.0008 . 2 . . . . . 58 ASP HB3 . 52374 1 446 . 1 . 1 58 58 ASP C C 13 173.922 0.0 . 1 . . . . . 58 ASP C . 52374 1 447 . 1 . 1 58 58 ASP CA C 13 52.398 0.0358 . 1 . . . . . 58 ASP CA . 52374 1 448 . 1 . 1 58 58 ASP CB C 13 45.879 0.0498 . 1 . . . . . 58 ASP CB . 52374 1 449 . 1 . 1 58 58 ASP N N 15 127.57 0.1953 . 1 . . . . . 58 ASP N . 52374 1 450 . 1 . 1 59 59 GLU H H 1 8.835 0.0102 . 1 . . . . . 59 GLU H . 52374 1 451 . 1 . 1 59 59 GLU HA H 1 3.6632 0.0031 . 1 . . . . . 59 GLU HA . 52374 1 452 . 1 . 1 59 59 GLU HB2 H 1 2.0226 0.0057 . 1 . . . . . 59 GLU HB# . 52374 1 453 . 1 . 1 59 59 GLU HB3 H 1 2.0226 0.0057 . 1 . . . . . 59 GLU HB# . 52374 1 454 . 1 . 1 59 59 GLU C C 13 174.249 0.0 . 1 . . . . . 59 GLU C . 52374 1 455 . 1 . 1 59 59 GLU CA C 13 59.074 0.0101 . 1 . . . . . 59 GLU CA . 52374 1 456 . 1 . 1 59 59 GLU CB C 13 29.482 0.0037 . 1 . . . . . 59 GLU CB . 52374 1 457 . 1 . 1 59 59 GLU N N 15 121.737 0.1387 . 1 . . . . . 59 GLU N . 52374 1 458 . 1 . 1 60 60 ALA H H 1 8.008 0.0069 . 1 . . . . . 60 ALA H . 52374 1 459 . 1 . 1 60 60 ALA HA H 1 4.6366 0.0037 . 1 . . . . . 60 ALA HA . 52374 1 460 . 1 . 1 60 60 ALA HB1 H 1 1.4757 0.0013 . 1 . . . . . 60 ALA HB# . 52374 1 461 . 1 . 1 60 60 ALA HB2 H 1 1.4757 0.0013 . 1 . . . . . 60 ALA HB# . 52374 1 462 . 1 . 1 60 60 ALA HB3 H 1 1.4757 0.0013 . 1 . . . . . 60 ALA HB# . 52374 1 463 . 1 . 1 60 60 ALA C C 13 179.183 0.0 . 1 . . . . . 60 ALA C . 52374 1 464 . 1 . 1 60 60 ALA CA C 13 52.978 0.0282 . 1 . . . . . 60 ALA CA . 52374 1 465 . 1 . 1 60 60 ALA CB C 13 20.234 0.0556 . 1 . . . . . 60 ALA CB . 52374 1 466 . 1 . 1 60 60 ALA N N 15 117.921 0.1261 . 1 . . . . . 60 ALA N . 52374 1 467 . 1 . 1 61 61 LYS H H 1 8.272 0.0092 . 1 . . . . . 61 LYS H . 52374 1 468 . 1 . 1 61 61 LYS HA H 1 4.4415 0.0005 . 1 . . . . . 61 LYS HA . 52374 1 469 . 1 . 1 61 61 LYS HB2 H 1 1.9299 0.0067 . 2 . . . . . 61 LYS HB2 . 52374 1 470 . 1 . 1 61 61 LYS HB3 H 1 1.4788 0.0046 . 2 . . . . . 61 LYS HB3 . 52374 1 471 . 1 . 1 61 61 LYS C C 13 176.717 0.0 . 1 . . . . . 61 LYS C . 52374 1 472 . 1 . 1 61 61 LYS CA C 13 56.258 0.0143 . 1 . . . . . 61 LYS CA . 52374 1 473 . 1 . 1 61 61 LYS CB C 13 34.325 0.0278 . 1 . . . . . 61 LYS CB . 52374 1 474 . 1 . 1 61 61 LYS N N 15 115.664 0.1588 . 1 . . . . . 61 LYS N . 52374 1 475 . 1 . 1 62 62 GLY H H 1 8.051 0.0075 . 1 . . . . . 62 GLY H . 52374 1 476 . 1 . 1 62 62 GLY HA2 H 1 3.7787 0.0019 . 2 . . . . . 62 GLY HA2 . 52374 1 477 . 1 . 1 62 62 GLY HA3 H 1 1.6493 0.0008 . 2 . . . . . 62 GLY HA3 . 52374 1 478 . 1 . 1 62 62 GLY C C 13 178.664 0.0 . 1 . . . . . 62 GLY C . 52374 1 479 . 1 . 1 62 62 GLY CA C 13 44.961 0.0509 . 1 . . . . . 62 GLY CA . 52374 1 480 . 1 . 1 62 62 GLY N N 15 110.694 0.0897 . 1 . . . . . 62 GLY N . 52374 1 481 . 1 . 1 63 63 PHE H H 1 8.367 0.0071 . 1 . . . . . 63 PHE H . 52374 1 482 . 1 . 1 63 63 PHE HA H 1 4.6119 0.0037 . 1 . . . . . 63 PHE HA . 52374 1 483 . 1 . 1 63 63 PHE HB2 H 1 3.1181 0.0107 . 2 . . . . . 63 PHE HB2 . 52374 1 484 . 1 . 1 63 63 PHE HB3 H 1 2.9474 0.0014 . 2 . . . . . 63 PHE HB3 . 52374 1 485 . 1 . 1 63 63 PHE C C 13 176.13 0.0 . 1 . . . . . 63 PHE C . 52374 1 486 . 1 . 1 63 63 PHE CA C 13 60.174 0.0222 . 1 . . . . . 63 PHE CA . 52374 1 487 . 1 . 1 63 63 PHE CB C 13 39.73 0.012 . 1 . . . . . 63 PHE CB . 52374 1 488 . 1 . 1 63 63 PHE N N 15 119.434 0.1638 . 1 . . . . . 63 PHE N . 52374 1 489 . 1 . 1 64 64 LYS H H 1 7.944 0.1329 . 1 . . . . . 64 LYS H . 52374 1 490 . 1 . 1 64 64 LYS HA H 1 4.5274 0.0012 . 1 . . . . . 64 LYS HA . 52374 1 491 . 1 . 1 64 64 LYS HB2 H 1 1.9644 0.014 . 2 . . . . . 64 LYS HB2 . 52374 1 492 . 1 . 1 64 64 LYS HB3 H 1 1.7751 0.0044 . 2 . . . . . 64 LYS HB3 . 52374 1 493 . 1 . 1 64 64 LYS C C 13 176.175 0.0 . 1 . . . . . 64 LYS C . 52374 1 494 . 1 . 1 64 64 LYS CA C 13 55.219 0.0408 . 1 . . . . . 64 LYS CA . 52374 1 495 . 1 . 1 64 64 LYS CB C 13 30.596 0.011 . 1 . . . . . 64 LYS CB . 52374 1 496 . 1 . 1 64 64 LYS N N 15 122.36 0.1204 . 1 . . . . . 64 LYS N . 52374 1 497 . 1 . 1 65 65 VAL H H 1 8.348 0.0121 . 1 . . . . . 65 VAL H . 52374 1 498 . 1 . 1 65 65 VAL HA H 1 3.4431 0.0011 . 1 . . . . . 65 VAL HA . 52374 1 499 . 1 . 1 65 65 VAL HB H 1 2.1286 0.0 . 1 . . . . . 65 VAL HB . 52374 1 500 . 1 . 1 65 65 VAL C C 13 176.66 0.0 . 1 . . . . . 65 VAL C . 52374 1 501 . 1 . 1 65 65 VAL CA C 13 68.152 0.051 . 1 . . . . . 65 VAL CA . 52374 1 502 . 1 . 1 65 65 VAL CB C 13 31.714 0.2014 . 1 . . . . . 65 VAL CB . 52374 1 503 . 1 . 1 65 65 VAL N N 15 124.59 0.1361 . 1 . . . . . 65 VAL N . 52374 1 504 . 1 . 1 66 66 GLU H H 1 9.095 0.0069 . 1 . . . . . 66 GLU H . 52374 1 505 . 1 . 1 66 66 GLU HA H 1 3.9823 0.0026 . 1 . . . . . 66 GLU HA . 52374 1 506 . 1 . 1 66 66 GLU HB2 H 1 2.069 0.0004 . 2 . . . . . 66 GLU HB2 . 52374 1 507 . 1 . 1 66 66 GLU HB3 H 1 2.0179 0.0005 . 2 . . . . . 66 GLU HB3 . 52374 1 508 . 1 . 1 66 66 GLU C C 13 178.95 0.0 . 1 . . . . . 66 GLU C . 52374 1 509 . 1 . 1 66 66 GLU CA C 13 60.121 0.0123 . 1 . . . . . 66 GLU CA . 52374 1 510 . 1 . 1 66 66 GLU CB C 13 28.033 0.0488 . 1 . . . . . 66 GLU CB . 52374 1 511 . 1 . 1 66 66 GLU N N 15 117.703 0.1238 . 1 . . . . . 66 GLU N . 52374 1 512 . 1 . 1 67 67 ASN H H 1 7.148 0.0132 . 1 . . . . . 67 ASN H . 52374 1 513 . 1 . 1 67 67 ASN HA H 1 3.8128 0.0042 . 1 . . . . . 67 ASN HA . 52374 1 514 . 1 . 1 67 67 ASN HB2 H 1 2.7412 0.0033 . 2 . . . . . 67 ASN HB2 . 52374 1 515 . 1 . 1 67 67 ASN HB3 H 1 2.1261 0.0047 . 2 . . . . . 67 ASN HB3 . 52374 1 516 . 1 . 1 67 67 ASN C C 13 175.921 0.0 . 1 . . . . . 67 ASN C . 52374 1 517 . 1 . 1 67 67 ASN CA C 13 54.656 0.0051 . 1 . . . . . 67 ASN CA . 52374 1 518 . 1 . 1 67 67 ASN CB C 13 37.039 0.0134 . 1 . . . . . 67 ASN CB . 52374 1 519 . 1 . 1 67 67 ASN N N 15 120.377 0.1335 . 1 . . . . . 67 ASN N . 52374 1 520 . 1 . 1 68 68 LEU H H 1 8.01 0.0129 . 1 . . . . . 68 LEU H . 52374 1 521 . 1 . 1 68 68 LEU HA H 1 3.7261 0.0007 . 1 . . . . . 68 LEU HA . 52374 1 522 . 1 . 1 68 68 LEU HB2 H 1 2.2634 0.005 . 2 . . . . . 68 LEU HB2 . 52374 1 523 . 1 . 1 68 68 LEU HB3 H 1 1.0603 0.0022 . 2 . . . . . 68 LEU HB3 . 52374 1 524 . 1 . 1 68 68 LEU C C 13 178.032 0.0 . 1 . . . . . 68 LEU C . 52374 1 525 . 1 . 1 68 68 LEU CA C 13 58.411 0.0283 . 1 . . . . . 68 LEU CA . 52374 1 526 . 1 . 1 68 68 LEU CB C 13 42.659 0.0306 . 1 . . . . . 68 LEU CB . 52374 1 527 . 1 . 1 68 68 LEU N N 15 120.597 0.15 . 1 . . . . . 68 LEU N . 52374 1 528 . 1 . 1 69 69 VAL H H 1 8.482 0.0122 . 1 . . . . . 69 VAL H . 52374 1 529 . 1 . 1 69 69 VAL HA H 1 3.2114 0.0011 . 1 . . . . . 69 VAL HA . 52374 1 530 . 1 . 1 69 69 VAL HB H 1 2.1385 0.005 . 1 . . . . . 69 VAL HB . 52374 1 531 . 1 . 1 69 69 VAL C C 13 178.318 0.0 . 1 . . . . . 69 VAL C . 52374 1 532 . 1 . 1 69 69 VAL CA C 13 66.437 0.037 . 1 . . . . . 69 VAL CA . 52374 1 533 . 1 . 1 69 69 VAL CB C 13 31.553 0.0556 . 1 . . . . . 69 VAL CB . 52374 1 534 . 1 . 1 69 69 VAL N N 15 118.941 0.1742 . 1 . . . . . 69 VAL N . 52374 1 535 . 1 . 1 70 70 ALA H H 1 7.012 0.0075 . 1 . . . . . 70 ALA H . 52374 1 536 . 1 . 1 70 70 ALA HA H 1 4.0782 0.0058 . 1 . . . . . 70 ALA HA . 52374 1 537 . 1 . 1 70 70 ALA C C 13 178.42 0.0 . 1 . . . . . 70 ALA C . 52374 1 538 . 1 . 1 70 70 ALA CA C 13 54.707 0.02 . 1 . . . . . 70 ALA CA . 52374 1 539 . 1 . 1 70 70 ALA CB C 13 18.291 0.0483 . 1 . . . . . 70 ALA CB . 52374 1 540 . 1 . 1 70 70 ALA N N 15 121.112 0.1151 . 1 . . . . . 70 ALA N . 52374 1 541 . 1 . 1 71 71 GLN H H 1 8.279 0.0091 . 1 . . . . . 71 GLN H . 52374 1 542 . 1 . 1 71 71 GLN HA H 1 4.2375 0.0021 . 1 . . . . . 71 GLN HA . 52374 1 543 . 1 . 1 71 71 GLN HB2 H 1 2.8156 0.0081 . 2 . . . . . 71 GLN HB2 . 52374 1 544 . 1 . 1 71 71 GLN HB3 H 1 1.6559 0.006 . 2 . . . . . 71 GLN HB3 . 52374 1 545 . 1 . 1 71 71 GLN C C 13 178.798 0.0 . 1 . . . . . 71 GLN C . 52374 1 546 . 1 . 1 71 71 GLN CA C 13 58.199 0.0232 . 1 . . . . . 71 GLN CA . 52374 1 547 . 1 . 1 71 71 GLN CB C 13 28.829 0.1418 . 1 . . . . . 71 GLN CB . 52374 1 548 . 1 . 1 71 71 GLN N N 15 115.655 0.1237 . 1 . . . . . 71 GLN N . 52374 1 549 . 1 . 1 72 72 LEU H H 1 8.971 0.0126 . 1 . . . . . 72 LEU H . 52374 1 550 . 1 . 1 72 72 LEU HA H 1 4.2871 0.0036 . 1 . . . . . 72 LEU HA . 52374 1 551 . 1 . 1 72 72 LEU HB2 H 1 1.7128 0.0076 . 2 . . . . . 72 LEU HB2 . 52374 1 552 . 1 . 1 72 72 LEU HB3 H 1 1.4217 0.0009 . 2 . . . . . 72 LEU HB3 . 52374 1 553 . 1 . 1 72 72 LEU C C 13 177.921 0.0 . 1 . . . . . 72 LEU C . 52374 1 554 . 1 . 1 72 72 LEU CA C 13 56.184 0.0008 . 1 . . . . . 72 LEU CA . 52374 1 555 . 1 . 1 72 72 LEU CB C 13 40.669 0.0017 . 1 . . . . . 72 LEU CB . 52374 1 556 . 1 . 1 72 72 LEU N N 15 115.1 0.1639 . 1 . . . . . 72 LEU N . 52374 1 557 . 1 . 1 73 73 GLY H H 1 7.175 0.0067 . 1 . . . . . 73 GLY H . 52374 1 558 . 1 . 1 73 73 GLY HA2 H 1 4.0672 0.0022 . 2 . . . . . 73 GLY HA2 . 52374 1 559 . 1 . 1 73 73 GLY HA3 H 1 3.8266 0.0094 . 2 . . . . . 73 GLY HA3 . 52374 1 560 . 1 . 1 73 73 GLY C C 13 173.959 0.0 . 1 . . . . . 73 GLY C . 52374 1 561 . 1 . 1 73 73 GLY CA C 13 46.439 0.0577 . 1 . . . . . 73 GLY CA . 52374 1 562 . 1 . 1 73 73 GLY N N 15 103.01 0.05 . 1 . . . . . 73 GLY N . 52374 1 563 . 1 . 1 74 74 GLN H H 1 6.696 0.016 . 1 . . . . . 74 GLN H . 52374 1 564 . 1 . 1 74 74 GLN HA H 1 4.1407 0.0006 . 1 . . . . . 74 GLN HA . 52374 1 565 . 1 . 1 74 74 GLN HB2 H 1 2.222 0.0004 . 2 . . . . . 74 GLN HB2 . 52374 1 566 . 1 . 1 74 74 GLN HB3 H 1 2.0175 0.0026 . 2 . . . . . 74 GLN HB3 . 52374 1 567 . 1 . 1 74 74 GLN C C 13 176.326 0.0 . 1 . . . . . 74 GLN C . 52374 1 568 . 1 . 1 74 74 GLN CA C 13 57.862 0.0386 . 1 . . . . . 74 GLN CA . 52374 1 569 . 1 . 1 74 74 GLN CB C 13 29.775 0.0493 . 1 . . . . . 74 GLN CB . 52374 1 570 . 1 . 1 74 74 GLN N N 15 117.881 0.1272 . 1 . . . . . 74 GLN N . 52374 1 571 . 1 . 1 75 75 GLY H H 1 8.768 0.0117 . 1 . . . . . 75 GLY H . 52374 1 572 . 1 . 1 75 75 GLY C C 13 173.897 0.0 . 1 . . . . . 75 GLY C . 52374 1 573 . 1 . 1 75 75 GLY CA C 13 45.499 0.0618 . 1 . . . . . 75 GLY CA . 52374 1 574 . 1 . 1 75 75 GLY N N 15 110.371 0.1525 . 1 . . . . . 75 GLY N . 52374 1 575 . 1 . 1 76 76 LYS H H 1 7.621 0.0057 . 1 . . . . . 76 LYS H . 52374 1 576 . 1 . 1 76 76 LYS HA H 1 4.6098 0.0033 . 1 . . . . . 76 LYS HA . 52374 1 577 . 1 . 1 76 76 LYS HB2 H 1 1.8374 0.0034 . 1 . . . . . 76 LYS HB# . 52374 1 578 . 1 . 1 76 76 LYS HB3 H 1 1.8374 0.0034 . 1 . . . . . 76 LYS HB# . 52374 1 579 . 1 . 1 76 76 LYS C C 13 175.757 0.0 . 1 . . . . . 76 LYS C . 52374 1 580 . 1 . 1 76 76 LYS CA C 13 54.303 0.0005 . 1 . . . . . 76 LYS CA . 52374 1 581 . 1 . 1 76 76 LYS CB C 13 32.305 0.0345 . 1 . . . . . 76 LYS CB . 52374 1 582 . 1 . 1 76 76 LYS N N 15 119.78 0.1075 . 1 . . . . . 76 LYS N . 52374 1 583 . 1 . 1 77 77 GLU H H 1 8.599 0.0091 . 1 . . . . . 77 GLU H . 52374 1 584 . 1 . 1 77 77 GLU HA H 1 4.1773 0.002 . 1 . . . . . 77 GLU HA . 52374 1 585 . 1 . 1 77 77 GLU HB2 H 1 2.0737 0.0202 . 1 . . . . . 77 GLU HB# . 52374 1 586 . 1 . 1 77 77 GLU HB3 H 1 2.0737 0.0202 . 1 . . . . . 77 GLU HB# . 52374 1 587 . 1 . 1 77 77 GLU C C 13 176.731 0.0 . 1 . . . . . 77 GLU C . 52374 1 588 . 1 . 1 77 77 GLU CA C 13 58.347 0.0112 . 1 . . . . . 77 GLU CA . 52374 1 589 . 1 . 1 77 77 GLU CB C 13 30.268 0.0262 . 1 . . . . . 77 GLU CB . 52374 1 590 . 1 . 1 77 77 GLU N N 15 123.044 0.1202 . 1 . . . . . 77 GLU N . 52374 1 591 . 1 . 1 78 78 ASP H H 1 8.286 0.0108 . 1 . . . . . 78 ASP H . 52374 1 592 . 1 . 1 78 78 ASP HA H 1 4.8335 0.0 . 1 . . . . . 78 ASP HA . 52374 1 593 . 1 . 1 78 78 ASP HB2 H 1 3.0321 0.0015 . 2 . . . . . 78 ASP HB2 . 52374 1 594 . 1 . 1 78 78 ASP HB3 H 1 2.6115 0.0015 . 2 . . . . . 78 ASP HB3 . 52374 1 595 . 1 . 1 78 78 ASP C C 13 176.754 0.0 . 1 . . . . . 78 ASP C . 52374 1 596 . 1 . 1 78 78 ASP CA C 13 52.709 0.0316 . 1 . . . . . 78 ASP CA . 52374 1 597 . 1 . 1 78 78 ASP CB C 13 39.735 0.0232 . 1 . . . . . 78 ASP CB . 52374 1 598 . 1 . 1 78 78 ASP N N 15 117.481 0.1134 . 1 . . . . . 78 ASP N . 52374 1 599 . 1 . 1 79 79 LYS H H 1 8.419 0.0109 . 1 . . . . . 79 LYS H . 52374 1 600 . 1 . 1 79 79 LYS HA H 1 4.0686 0.0003 . 1 . . . . . 79 LYS HA . 52374 1 601 . 1 . 1 79 79 LYS HB2 H 1 1.9441 0.006 . 1 . . . . . 79 LYS HB# . 52374 1 602 . 1 . 1 79 79 LYS HB3 H 1 1.9441 0.006 . 1 . . . . . 79 LYS HB# . 52374 1 603 . 1 . 1 79 79 LYS C C 13 176.252 0.0 . 1 . . . . . 79 LYS C . 52374 1 604 . 1 . 1 79 79 LYS CA C 13 56.82 0.0107 . 1 . . . . . 79 LYS CA . 52374 1 605 . 1 . 1 79 79 LYS CB C 13 31.464 0.0545 . 1 . . . . . 79 LYS CB . 52374 1 606 . 1 . 1 79 79 LYS N N 15 123.568 0.1169 . 1 . . . . . 79 LYS N . 52374 1 607 . 1 . 1 80 80 ALA H H 1 8.231 0.0089 . 1 . . . . . 80 ALA H . 52374 1 608 . 1 . 1 80 80 ALA HA H 1 4.1928 0.0039 . 1 . . . . . 80 ALA HA . 52374 1 609 . 1 . 1 80 80 ALA HB1 H 1 1.5461 0.0019 . 1 . . . . . 80 ALA HB# . 52374 1 610 . 1 . 1 80 80 ALA HB2 H 1 1.5461 0.0019 . 1 . . . . . 80 ALA HB# . 52374 1 611 . 1 . 1 80 80 ALA HB3 H 1 1.5461 0.0019 . 1 . . . . . 80 ALA HB# . 52374 1 612 . 1 . 1 80 80 ALA C C 13 180.458 0.0 . 1 . . . . . 80 ALA C . 52374 1 613 . 1 . 1 80 80 ALA CA C 13 55.366 0.0237 . 1 . . . . . 80 ALA CA . 52374 1 614 . 1 . 1 80 80 ALA CB C 13 18.303 0.0062 . 1 . . . . . 80 ALA CB . 52374 1 615 . 1 . 1 80 80 ALA N N 15 123.658 0.0986 . 1 . . . . . 80 ALA N . 52374 1 616 . 1 . 1 81 81 ALA H H 1 7.957 0.0066 . 1 . . . . . 81 ALA H . 52374 1 617 . 1 . 1 81 81 ALA HA H 1 4.1236 0.0003 . 1 . . . . . 81 ALA HA . 52374 1 618 . 1 . 1 81 81 ALA HB1 H 1 1.4135 0.0011 . 1 . . . . . 81 ALA HB# . 52374 1 619 . 1 . 1 81 81 ALA HB2 H 1 1.4135 0.0011 . 1 . . . . . 81 ALA HB# . 52374 1 620 . 1 . 1 81 81 ALA HB3 H 1 1.4135 0.0011 . 1 . . . . . 81 ALA HB# . 52374 1 621 . 1 . 1 81 81 ALA C C 13 179.446 0.0 . 1 . . . . . 81 ALA C . 52374 1 622 . 1 . 1 81 81 ALA CA C 13 54.548 0.0132 . 1 . . . . . 81 ALA CA . 52374 1 623 . 1 . 1 81 81 ALA CB C 13 18.3 0.052 . 1 . . . . . 81 ALA CB . 52374 1 624 . 1 . 1 81 81 ALA N N 15 122.935 0.1743 . 1 . . . . . 81 ALA N . 52374 1 625 . 1 . 1 82 82 LEU H H 1 7.43 0.0057 . 1 . . . . . 82 LEU H . 52374 1 626 . 1 . 1 82 82 LEU HA H 1 4.2443 0.0216 . 1 . . . . . 82 LEU HA . 52374 1 627 . 1 . 1 82 82 LEU HB2 H 1 1.9204 0.0107 . 2 . . . . . 82 LEU HB2 . 52374 1 628 . 1 . 1 82 82 LEU HB3 H 1 1.7042 0.0395 . 2 . . . . . 82 LEU HB3 . 52374 1 629 . 1 . 1 82 82 LEU C C 13 177.947 0.0 . 1 . . . . . 82 LEU C . 52374 1 630 . 1 . 1 82 82 LEU CA C 13 57.509 0.034 . 1 . . . . . 82 LEU CA . 52374 1 631 . 1 . 1 82 82 LEU CB C 13 42.124 0.0364 . 1 . . . . . 82 LEU CB . 52374 1 632 . 1 . 1 82 82 LEU N N 15 117.995 0.1399 . 1 . . . . . 82 LEU N . 52374 1 633 . 1 . 1 83 83 LYS H H 1 8.106 0.0079 . 1 . . . . . 83 LYS H . 52374 1 634 . 1 . 1 83 83 LYS HA H 1 3.6721 0.0023 . 1 . . . . . 83 LYS HA . 52374 1 635 . 1 . 1 83 83 LYS HB2 H 1 1.9045 0.0 . 1 . . . . . 83 LYS HB# . 52374 1 636 . 1 . 1 83 83 LYS HB3 H 1 1.9045 0.0 . 1 . . . . . 83 LYS HB# . 52374 1 637 . 1 . 1 83 83 LYS C C 13 177.409 0.0 . 1 . . . . . 83 LYS C . 52374 1 638 . 1 . 1 83 83 LYS CA C 13 60.377 0.1006 . 1 . . . . . 83 LYS CA . 52374 1 639 . 1 . 1 83 83 LYS CB C 13 32.41 0.0388 . 1 . . . . . 83 LYS CB . 52374 1 640 . 1 . 1 83 83 LYS N N 15 118.188 0.2068 . 1 . . . . . 83 LYS N . 52374 1 641 . 1 . 1 84 84 ALA H H 1 7.56 0.0082 . 1 . . . . . 84 ALA H . 52374 1 642 . 1 . 1 84 84 ALA HA H 1 4.2477 0.0044 . 1 . . . . . 84 ALA HA . 52374 1 643 . 1 . 1 84 84 ALA HB1 H 1 1.5214 0.0105 . 1 . . . . . 84 ALA HB# . 52374 1 644 . 1 . 1 84 84 ALA HB2 H 1 1.5214 0.0105 . 1 . . . . . 84 ALA HB# . 52374 1 645 . 1 . 1 84 84 ALA HB3 H 1 1.5214 0.0105 . 1 . . . . . 84 ALA HB# . 52374 1 646 . 1 . 1 84 84 ALA C C 13 180.461 0.0 . 1 . . . . . 84 ALA C . 52374 1 647 . 1 . 1 84 84 ALA CA C 13 54.996 0.0428 . 1 . . . . . 84 ALA CA . 52374 1 648 . 1 . 1 84 84 ALA CB C 13 18.273 0.0139 . 1 . . . . . 84 ALA CB . 52374 1 649 . 1 . 1 84 84 ALA N N 15 119.629 0.1778 . 1 . . . . . 84 ALA N . 52374 1 650 . 1 . 1 85 85 ASP H H 1 8.004 0.0126 . 1 . . . . . 85 ASP H . 52374 1 651 . 1 . 1 85 85 ASP HA H 1 4.4831 0.0002 . 1 . . . . . 85 ASP HA . 52374 1 652 . 1 . 1 85 85 ASP HB2 H 1 3.0182 0.0027 . 2 . . . . . 85 ASP HB2 . 52374 1 653 . 1 . 1 85 85 ASP HB3 H 1 2.3366 0.0004 . 2 . . . . . 85 ASP HB3 . 52374 1 654 . 1 . 1 85 85 ASP C C 13 174.486 0.0 . 1 . . . . . 85 ASP C . 52374 1 655 . 1 . 1 85 85 ASP CA C 13 57.706 0.0263 . 1 . . . . . 85 ASP CA . 52374 1 656 . 1 . 1 85 85 ASP CB C 13 40.815 0.0303 . 1 . . . . . 85 ASP CB . 52374 1 657 . 1 . 1 85 85 ASP N N 15 119.661 0.1291 . 1 . . . . . 85 ASP N . 52374 1 658 . 1 . 1 86 86 ILE H H 1 8.369 0.0096 . 1 . . . . . 86 ILE H . 52374 1 659 . 1 . 1 86 86 ILE HA H 1 3.5888 0.0151 . 1 . . . . . 86 ILE HA . 52374 1 660 . 1 . 1 86 86 ILE HB H 1 1.9517 0.0209 . 1 . . . . . 86 ILE HB . 52374 1 661 . 1 . 1 86 86 ILE C C 13 177.624 0.0 . 1 . . . . . 86 ILE C . 52374 1 662 . 1 . 1 86 86 ILE CA C 13 65.792 0.0499 . 1 . . . . . 86 ILE CA . 52374 1 663 . 1 . 1 86 86 ILE CB C 13 37.421 0.0398 . 1 . . . . . 86 ILE CB . 52374 1 664 . 1 . 1 86 86 ILE N N 15 119.433 0.1247 . 1 . . . . . 86 ILE N . 52374 1 665 . 1 . 1 87 87 GLU H H 1 8.668 0.0062 . 1 . . . . . 87 GLU H . 52374 1 666 . 1 . 1 87 87 GLU HA H 1 3.9593 0.0047 . 1 . . . . . 87 GLU HA . 52374 1 667 . 1 . 1 87 87 GLU HB2 H 1 2.2076 0.0062 . 2 . . . . . 87 GLU HB2 . 52374 1 668 . 1 . 1 87 87 GLU HB3 H 1 2.0507 0.0017 . 2 . . . . . 87 GLU HB3 . 52374 1 669 . 1 . 1 87 87 GLU C C 13 178.485 0.0 . 1 . . . . . 87 GLU C . 52374 1 670 . 1 . 1 87 87 GLU CA C 13 59.975 0.019 . 1 . . . . . 87 GLU CA . 52374 1 671 . 1 . 1 87 87 GLU CB C 13 29.381 0.0093 . 1 . . . . . 87 GLU CB . 52374 1 672 . 1 . 1 87 87 GLU N N 15 118.366 0.1328 . 1 . . . . . 87 GLU N . 52374 1 673 . 1 . 1 88 88 LYS H H 1 7.485 0.0066 . 1 . . . . . 88 LYS H . 52374 1 674 . 1 . 1 88 88 LYS HA H 1 4.1109 0.001 . 1 . . . . . 88 LYS HA . 52374 1 675 . 1 . 1 88 88 LYS HB2 H 1 1.9794 0.0003 . 1 . . . . . 88 LYS HB# . 52374 1 676 . 1 . 1 88 88 LYS HB3 H 1 1.9794 0.0003 . 1 . . . . . 88 LYS HB# . 52374 1 677 . 1 . 1 88 88 LYS C C 13 178.433 0.0 . 1 . . . . . 88 LYS C . 52374 1 678 . 1 . 1 88 88 LYS CA C 13 58.352 0.019 . 1 . . . . . 88 LYS CA . 52374 1 679 . 1 . 1 88 88 LYS CB C 13 32.373 0.023 . 1 . . . . . 88 LYS CB . 52374 1 680 . 1 . 1 88 88 LYS N N 15 116.27 0.1466 . 1 . . . . . 88 LYS N . 52374 1 681 . 1 . 1 89 89 CYS H H 1 7.351 0.005 . 1 . . . . . 89 CYS H . 52374 1 682 . 1 . 1 89 89 CYS HA H 1 4.7527 0.0062 . 1 . . . . . 89 CYS HA . 52374 1 683 . 1 . 1 89 89 CYS HB2 H 1 2.5023 0.0021 . 2 . . . . . 89 CYS HB2 . 52374 1 684 . 1 . 1 89 89 CYS HB3 H 1 2.2915 0.0057 . 2 . . . . . 89 CYS HB3 . 52374 1 685 . 1 . 1 89 89 CYS C C 13 175.159 0.0 . 1 . . . . . 89 CYS C . 52374 1 686 . 1 . 1 89 89 CYS CA C 13 52.769 0.043 . 1 . . . . . 89 CYS CA . 52374 1 687 . 1 . 1 89 89 CYS CB C 13 37.239 0.0403 . 1 . . . . . 89 CYS CB . 52374 1 688 . 1 . 1 89 89 CYS N N 15 114.245 0.1345 . 1 . . . . . 89 CYS N . 52374 1 689 . 1 . 1 90 90 ALA H H 1 8.29 0.0149 . 1 . . . . . 90 ALA H . 52374 1 690 . 1 . 1 90 90 ALA HA H 1 4.1927 0.0037 . 1 . . . . . 90 ALA HA . 52374 1 691 . 1 . 1 90 90 ALA HB1 H 1 1.2171 0.0053 . 1 . . . . . 90 ALA HB# . 52374 1 692 . 1 . 1 90 90 ALA HB2 H 1 1.2171 0.0053 . 1 . . . . . 90 ALA HB# . 52374 1 693 . 1 . 1 90 90 ALA HB3 H 1 1.2171 0.0053 . 1 . . . . . 90 ALA HB# . 52374 1 694 . 1 . 1 90 90 ALA C C 13 174.964 0.0 . 1 . . . . . 90 ALA C . 52374 1 695 . 1 . 1 90 90 ALA CA C 13 50.464 0.0529 . 1 . . . . . 90 ALA CA . 52374 1 696 . 1 . 1 90 90 ALA CB C 13 16.855 0.0815 . 1 . . . . . 90 ALA CB . 52374 1 697 . 1 . 1 90 90 ALA N N 15 126.044 0.1532 . 1 . . . . . 90 ALA N . 52374 1 698 . 1 . 1 91 91 ASP H H 1 7.641 0.0072 . 1 . . . . . 91 ASP H . 52374 1 699 . 1 . 1 91 91 ASP HA H 1 4.8709 0.0011 . 1 . . . . . 91 ASP HA . 52374 1 700 . 1 . 1 91 91 ASP HB2 H 1 3.4358 0.0079 . 2 . . . . . 91 ASP HB2 . 52374 1 701 . 1 . 1 91 91 ASP HB3 H 1 2.711 0.0021 . 2 . . . . . 91 ASP HB3 . 52374 1 702 . 1 . 1 91 91 ASP C C 13 176.586 0.0 . 1 . . . . . 91 ASP C . 52374 1 703 . 1 . 1 91 91 ASP CA C 13 54.465 0.0235 . 1 . . . . . 91 ASP CA . 52374 1 704 . 1 . 1 91 91 ASP CB C 13 42.799 0.0517 . 1 . . . . . 91 ASP CB . 52374 1 705 . 1 . 1 91 91 ASP N N 15 119.376 0.1303 . 1 . . . . . 91 ASP N . 52374 1 706 . 1 . 1 92 92 LYS H H 1 8.933 0.0132 . 1 . . . . . 92 LYS H . 52374 1 707 . 1 . 1 92 92 LYS HA H 1 4.7858 0.0044 . 1 . . . . . 92 LYS HA . 52374 1 708 . 1 . 1 92 92 LYS HB2 H 1 2.2386 0.003 . 2 . . . . . 92 LYS HB2 . 52374 1 709 . 1 . 1 92 92 LYS HB3 H 1 1.8664 0.0086 . 2 . . . . . 92 LYS HB3 . 52374 1 710 . 1 . 1 92 92 LYS C C 13 176.75 0.0 . 1 . . . . . 92 LYS C . 52374 1 711 . 1 . 1 92 92 LYS CA C 13 56.088 0.0146 . 1 . . . . . 92 LYS CA . 52374 1 712 . 1 . 1 92 92 LYS CB C 13 31.375 0.0503 . 1 . . . . . 92 LYS CB . 52374 1 713 . 1 . 1 92 92 LYS N N 15 118.843 0.1607 . 1 . . . . . 92 LYS N . 52374 1 714 . 1 . 1 93 93 ASN H H 1 9.608 0.0088 . 1 . . . . . 93 ASN H . 52374 1 715 . 1 . 1 93 93 ASN HA H 1 3.8951 0.0006 . 1 . . . . . 93 ASN HA . 52374 1 716 . 1 . 1 93 93 ASN HB2 H 1 1.6603 0.0029 . 2 . . . . . 93 ASN HB2 . 52374 1 717 . 1 . 1 93 93 ASN HB3 H 1 -0.555 3.9991 . 2 . . . . . 93 ASN HB3 . 52374 1 718 . 1 . 1 93 93 ASN C C 13 177.527 0.0 . 1 . . . . . 93 ASN C . 52374 1 719 . 1 . 1 93 93 ASN CA C 13 52.814 0.0715 . 1 . . . . . 93 ASN CA . 52374 1 720 . 1 . 1 93 93 ASN CB C 13 34.099 0.0504 . 1 . . . . . 93 ASN CB . 52374 1 721 . 1 . 1 93 93 ASN N N 15 119.778 0.149 . 1 . . . . . 93 ASN N . 52374 1 722 . 1 . 1 94 94 GLU H H 1 9.296 0.0136 . 1 . . . . . 94 GLU H . 52374 1 723 . 1 . 1 94 94 GLU HA H 1 3.9227 0.0024 . 1 . . . . . 94 GLU HA . 52374 1 724 . 1 . 1 94 94 GLU HB2 H 1 1.9862 0.0109 . 1 . . . . . 94 GLU HB# . 52374 1 725 . 1 . 1 94 94 GLU HB3 H 1 1.9862 0.0109 . 1 . . . . . 94 GLU HB# . 52374 1 726 . 1 . 1 94 94 GLU C C 13 177.966 0.0 . 1 . . . . . 94 GLU C . 52374 1 727 . 1 . 1 94 94 GLU CA C 13 60.011 0.0281 . 1 . . . . . 94 GLU CA . 52374 1 728 . 1 . 1 94 94 GLU CB C 13 28.804 0.0189 . 1 . . . . . 94 GLU CB . 52374 1 729 . 1 . 1 94 94 GLU N N 15 121.353 0.1411 . 1 . . . . . 94 GLU N . 52374 1 730 . 1 . 1 95 95 GLN H H 1 9.633 0.0154 . 1 . . . . . 95 GLN H . 52374 1 731 . 1 . 1 95 95 GLN HA H 1 4.1598 0.0168 . 1 . . . . . 95 GLN HA . 52374 1 732 . 1 . 1 95 95 GLN HB2 H 1 2.2326 0.0021 . 2 . . . . . 95 GLN HB2 . 52374 1 733 . 1 . 1 95 95 GLN HB3 H 1 1.9015 0.0034 . 2 . . . . . 95 GLN HB3 . 52374 1 734 . 1 . 1 95 95 GLN C C 13 175.297 0.0 . 1 . . . . . 95 GLN C . 52374 1 735 . 1 . 1 95 95 GLN CA C 13 56.582 0.0152 . 1 . . . . . 95 GLN CA . 52374 1 736 . 1 . 1 95 95 GLN CB C 13 28.055 0.0168 . 1 . . . . . 95 GLN CB . 52374 1 737 . 1 . 1 95 95 GLN N N 15 116.089 0.114 . 1 . . . . . 95 GLN N . 52374 1 738 . 1 . 1 96 96 LYS H H 1 7.969 0.0059 . 1 . . . . . 96 LYS H . 52374 1 739 . 1 . 1 96 96 LYS HA H 1 3.6148 0.0333 . 1 . . . . . 96 LYS HA . 52374 1 740 . 1 . 1 96 96 LYS HB2 H 1 2.0039 0.0059 . 2 . . . . . 96 LYS HB2 . 52374 1 741 . 1 . 1 96 96 LYS HB3 H 1 1.839 0.0016 . 2 . . . . . 96 LYS HB3 . 52374 1 742 . 1 . 1 96 96 LYS C C 13 176.056 0.0 . 1 . . . . . 96 LYS C . 52374 1 743 . 1 . 1 96 96 LYS CA C 13 56.66 0.0122 . 1 . . . . . 96 LYS CA . 52374 1 744 . 1 . 1 96 96 LYS CB C 13 28.354 0.2136 . 1 . . . . . 96 LYS CB . 52374 1 745 . 1 . 1 96 96 LYS N N 15 117.882 0.1326 . 1 . . . . . 96 LYS N . 52374 1 746 . 1 . 1 97 97 SER H H 1 8.849 0.0092 . 1 . . . . . 97 SER H . 52374 1 747 . 1 . 1 97 97 SER HA H 1 4.716 0.0 . 1 . . . . . 97 SER HA . 52374 1 748 . 1 . 1 97 97 SER HB2 H 1 3.617 0.0 . 1 . . . . . 97 SER HB# . 52374 1 749 . 1 . 1 97 97 SER HB3 H 1 3.617 0.0 . 1 . . . . . 97 SER HB# . 52374 1 750 . 1 . 1 97 97 SER CA C 13 58.245 0.0451 . 1 . . . . . 97 SER CA . 52374 1 751 . 1 . 1 97 97 SER CB C 13 61.835 0.0639 . 1 . . . . . 97 SER CB . 52374 1 752 . 1 . 1 97 97 SER N N 15 116.567 0.1499 . 1 . . . . . 97 SER N . 52374 1 753 . 1 . 1 98 98 PRO HA H 1 4.618 0.0006 . 1 . . . . . 98 PRO HA . 52374 1 754 . 1 . 1 98 98 PRO HB2 H 1 2.5873 0.0003 . 2 . . . . . 98 PRO HB2 . 52374 1 755 . 1 . 1 98 98 PRO HB3 H 1 2.1042 0.0036 . 2 . . . . . 98 PRO HB3 . 52374 1 756 . 1 . 1 98 98 PRO C C 13 176.358 0.0 . 1 . . . . . 98 PRO C . 52374 1 757 . 1 . 1 98 98 PRO CA C 13 63.1 0.0988 . 1 . . . . . 98 PRO CA . 52374 1 758 . 1 . 1 98 98 PRO CB C 13 32.564 0.0287 . 1 . . . . . 98 PRO CB . 52374 1 759 . 1 . 1 99 99 ALA H H 1 8.973 0.0082 . 1 . . . . . 99 ALA H . 52374 1 760 . 1 . 1 99 99 ALA HA H 1 4.5392 0.0234 . 1 . . . . . 99 ALA HA . 52374 1 761 . 1 . 1 99 99 ALA HB1 H 1 1.8667 0.0213 . 1 . . . . . 99 ALA HB# . 52374 1 762 . 1 . 1 99 99 ALA HB2 H 1 1.8667 0.0213 . 1 . . . . . 99 ALA HB# . 52374 1 763 . 1 . 1 99 99 ALA HB3 H 1 1.8667 0.0213 . 1 . . . . . 99 ALA HB# . 52374 1 764 . 1 . 1 99 99 ALA C C 13 177.885 0.0 . 1 . . . . . 99 ALA C . 52374 1 765 . 1 . 1 99 99 ALA CA C 13 56.341 0.0383 . 1 . . . . . 99 ALA CA . 52374 1 766 . 1 . 1 99 99 ALA CB C 13 19.197 0.046 . 1 . . . . . 99 ALA CB . 52374 1 767 . 1 . 1 99 99 ALA N N 15 124.911 0.1087 . 1 . . . . . 99 ALA N . 52374 1 768 . 1 . 1 100 100 ASN H H 1 8.748 0.0099 . 1 . . . . . 100 ASN H . 52374 1 769 . 1 . 1 100 100 ASN HA H 1 4.2175 0.0301 . 1 . . . . . 100 ASN HA . 52374 1 770 . 1 . 1 100 100 ASN HB2 H 1 3.148 0.0034 . 2 . . . . . 100 ASN HB2 . 52374 1 771 . 1 . 1 100 100 ASN HB3 H 1 2.6432 0.0114 . 2 . . . . . 100 ASN HB3 . 52374 1 772 . 1 . 1 100 100 ASN C C 13 176.597 0.0 . 1 . . . . . 100 ASN C . 52374 1 773 . 1 . 1 100 100 ASN CA C 13 56.812 0.0772 . 1 . . . . . 100 ASN CA . 52374 1 774 . 1 . 1 100 100 ASN CB C 13 35.604 0.0298 . 1 . . . . . 100 ASN CB . 52374 1 775 . 1 . 1 100 100 ASN N N 15 114.383 0.124 . 1 . . . . . 100 ASN N . 52374 1 776 . 1 . 1 101 101 GLU H H 1 7.408 0.0063 . 1 . . . . . 101 GLU H . 52374 1 777 . 1 . 1 101 101 GLU HA H 1 4.1509 0.006 . 1 . . . . . 101 GLU HA . 52374 1 778 . 1 . 1 101 101 GLU HB2 H 1 2.1465 0.0065 . 1 . . . . . 101 GLU HB# . 52374 1 779 . 1 . 1 101 101 GLU HB3 H 1 2.1465 0.0065 . 1 . . . . . 101 GLU HB# . 52374 1 780 . 1 . 1 101 101 GLU C C 13 177.438 0.0 . 1 . . . . . 101 GLU C . 52374 1 781 . 1 . 1 101 101 GLU CA C 13 58.676 0.0118 . 1 . . . . . 101 GLU CA . 52374 1 782 . 1 . 1 101 101 GLU CB C 13 30.119 0.0152 . 1 . . . . . 101 GLU CB . 52374 1 783 . 1 . 1 101 101 GLU N N 15 124.539 0.1543 . 1 . . . . . 101 GLU N . 52374 1 784 . 1 . 1 102 102 TRP H H 1 8.175 0.0067 . 1 . . . . . 102 TRP H . 52374 1 785 . 1 . 1 102 102 TRP HA H 1 4.5769 0.0132 . 1 . . . . . 102 TRP HA . 52374 1 786 . 1 . 1 102 102 TRP HB2 H 1 4.0132 0.0066 . 2 . . . . . 102 TRP HB2 . 52374 1 787 . 1 . 1 102 102 TRP HB3 H 1 2.8873 0.0027 . 2 . . . . . 102 TRP HB3 . 52374 1 788 . 1 . 1 102 102 TRP C C 13 177.176 0.0 . 1 . . . . . 102 TRP C . 52374 1 789 . 1 . 1 102 102 TRP CA C 13 57.87 0.1276 . 1 . . . . . 102 TRP CA . 52374 1 790 . 1 . 1 102 102 TRP CB C 13 30.42 0.0083 . 1 . . . . . 102 TRP CB . 52374 1 791 . 1 . 1 102 102 TRP N N 15 123.278 0.0962 . 1 . . . . . 102 TRP N . 52374 1 792 . 1 . 1 103 103 ALA H H 1 8.167 0.0073 . 1 . . . . . 103 ALA H . 52374 1 793 . 1 . 1 103 103 ALA HA H 1 3.3485 0.0062 . 1 . . . . . 103 ALA HA . 52374 1 794 . 1 . 1 103 103 ALA HB1 H 1 0.267 3.7802 . 1 . . . . . 103 ALA HB# . 52374 1 795 . 1 . 1 103 103 ALA HB2 H 1 0.267 3.7802 . 1 . . . . . 103 ALA HB# . 52374 1 796 . 1 . 1 103 103 ALA HB3 H 1 0.267 3.7802 . 1 . . . . . 103 ALA HB# . 52374 1 797 . 1 . 1 103 103 ALA C C 13 179.089 0.0 . 1 . . . . . 103 ALA C . 52374 1 798 . 1 . 1 103 103 ALA CA C 13 54.197 0.0583 . 1 . . . . . 103 ALA CA . 52374 1 799 . 1 . 1 103 103 ALA CB C 13 15.615 24.2189 . 1 . . . . . 103 ALA CB . 52374 1 800 . 1 . 1 103 103 ALA N N 15 117.581 0.1112 . 1 . . . . . 103 ALA N . 52374 1 801 . 1 . 1 104 104 PHE H H 1 7.754 0.0083 . 1 . . . . . 104 PHE H . 52374 1 802 . 1 . 1 104 104 PHE HA H 1 4.1583 0.0101 . 1 . . . . . 104 PHE HA . 52374 1 803 . 1 . 1 104 104 PHE HB2 H 1 3.3091 0.018 . 2 . . . . . 104 PHE HB2 . 52374 1 804 . 1 . 1 104 104 PHE HB3 H 1 3.1748 0.0234 . 2 . . . . . 104 PHE HB3 . 52374 1 805 . 1 . 1 104 104 PHE C C 13 176.146 0.0 . 1 . . . . . 104 PHE C . 52374 1 806 . 1 . 1 104 104 PHE CA C 13 61.718 0.0835 . 1 . . . . . 104 PHE CA . 52374 1 807 . 1 . 1 104 104 PHE CB C 13 40.45 0.0175 . 1 . . . . . 104 PHE CB . 52374 1 808 . 1 . 1 104 104 PHE N N 15 116.994 0.1124 . 1 . . . . . 104 PHE N . 52374 1 809 . 1 . 1 105 105 ARG H H 1 8.791 0.008 . 1 . . . . . 105 ARG H . 52374 1 810 . 1 . 1 105 105 ARG HA H 1 4.0183 0.0115 . 1 . . . . . 105 ARG HA . 52374 1 811 . 1 . 1 105 105 ARG HB2 H 1 2.3461 0.0077 . 2 . . . . . 105 ARG HB2 . 52374 1 812 . 1 . 1 105 105 ARG HB3 H 1 2.1546 0.0796 . 2 . . . . . 105 ARG HB3 . 52374 1 813 . 1 . 1 105 105 ARG C C 13 180.386 0.0 . 1 . . . . . 105 ARG C . 52374 1 814 . 1 . 1 105 105 ARG CA C 13 59.968 0.0797 . 1 . . . . . 105 ARG CA . 52374 1 815 . 1 . 1 105 105 ARG CB C 13 30.141 0.0116 . 1 . . . . . 105 ARG CB . 52374 1 816 . 1 . 1 105 105 ARG N N 15 119.308 0.1014 . 1 . . . . . 105 ARG N . 52374 1 817 . 1 . 1 106 106 GLY H H 1 8.003 0.0067 . 1 . . . . . 106 GLY H . 52374 1 818 . 1 . 1 106 106 GLY C C 13 173.457 0.0 . 1 . . . . . 106 GLY C . 52374 1 819 . 1 . 1 106 106 GLY CA C 13 47.353 0.0298 . 1 . . . . . 106 GLY CA . 52374 1 820 . 1 . 1 106 106 GLY N N 15 106.774 0.1555 . 1 . . . . . 106 GLY N . 52374 1 821 . 1 . 1 107 107 PHE H H 1 8.186 0.0079 . 1 . . . . . 107 PHE H . 52374 1 822 . 1 . 1 107 107 PHE HA H 1 4.259 0.0046 . 1 . . . . . 107 PHE HA . 52374 1 823 . 1 . 1 107 107 PHE HB2 H 1 3.0481 0.003 . 2 . . . . . 107 PHE HB2 . 52374 1 824 . 1 . 1 107 107 PHE HB3 H 1 2.8912 0.0102 . 2 . . . . . 107 PHE HB3 . 52374 1 825 . 1 . 1 107 107 PHE C C 13 176.159 0.0 . 1 . . . . . 107 PHE C . 52374 1 826 . 1 . 1 107 107 PHE CA C 13 61.612 0.096 . 1 . . . . . 107 PHE CA . 52374 1 827 . 1 . 1 107 107 PHE CB C 13 39.011 0.0192 . 1 . . . . . 107 PHE CB . 52374 1 828 . 1 . 1 107 107 PHE N N 15 120.509 0.076 . 1 . . . . . 107 PHE N . 52374 1 829 . 1 . 1 108 108 LYS H H 1 8.298 0.0075 . 1 . . . . . 108 LYS H . 52374 1 830 . 1 . 1 108 108 LYS HA H 1 3.297 0.0141 . 1 . . . . . 108 LYS HA . 52374 1 831 . 1 . 1 108 108 LYS HB2 H 1 1.6268 0.0007 . 2 . . . . . 108 LYS HB2 . 52374 1 832 . 1 . 1 108 108 LYS HB3 H 1 1.5585 0.0104 . 2 . . . . . 108 LYS HB3 . 52374 1 833 . 1 . 1 108 108 LYS C C 13 178.97 0.0 . 1 . . . . . 108 LYS C . 52374 1 834 . 1 . 1 108 108 LYS CA C 13 58.447 0.0145 . 1 . . . . . 108 LYS CA . 52374 1 835 . 1 . 1 108 108 LYS CB C 13 30.599 0.0094 . 1 . . . . . 108 LYS CB . 52374 1 836 . 1 . 1 108 108 LYS N N 15 116.644 0.1268 . 1 . . . . . 108 LYS N . 52374 1 837 . 1 . 1 109 109 CYS H H 1 7.431 0.0076 . 1 . . . . . 109 CYS H . 52374 1 838 . 1 . 1 109 109 CYS HA H 1 4.2394 0.0043 . 1 . . . . . 109 CYS HA . 52374 1 839 . 1 . 1 109 109 CYS HB2 H 1 3.1202 0.6031 . 2 . . . . . 109 CYS HB2 . 52374 1 840 . 1 . 1 109 109 CYS HB3 H 1 2.8067 0.0 . 2 . . . . . 109 CYS HB3 . 52374 1 841 . 1 . 1 109 109 CYS C C 13 177.215 0.0 . 1 . . . . . 109 CYS C . 52374 1 842 . 1 . 1 109 109 CYS CA C 13 59.197 0.0025 . 1 . . . . . 109 CYS CA . 52374 1 843 . 1 . 1 109 109 CYS CB C 13 32.738 0.0037 . 1 . . . . . 109 CYS CB . 52374 1 844 . 1 . 1 109 109 CYS N N 15 120.809 0.1153 . 1 . . . . . 109 CYS N . 52374 1 845 . 1 . 1 110 110 PHE H H 1 8.425 0.0592 . 1 . . . . . 110 PHE H . 52374 1 846 . 1 . 1 110 110 PHE HA H 1 4.2169 0.0254 . 1 . . . . . 110 PHE HA . 52374 1 847 . 1 . 1 110 110 PHE HB2 H 1 3.5807 0.0089 . 2 . . . . . 110 PHE HB2 . 52374 1 848 . 1 . 1 110 110 PHE HB3 H 1 3.1237 0.0074 . 2 . . . . . 110 PHE HB3 . 52374 1 849 . 1 . 1 110 110 PHE C C 13 179.011 0.0 . 1 . . . . . 110 PHE C . 52374 1 850 . 1 . 1 110 110 PHE CA C 13 60.077 0.0311 . 1 . . . . . 110 PHE CA . 52374 1 851 . 1 . 1 110 110 PHE CB C 13 37.198 0.0113 . 1 . . . . . 110 PHE CB . 52374 1 852 . 1 . 1 110 110 PHE N N 15 120.772 0.1708 . 1 . . . . . 110 PHE N . 52374 1 853 . 1 . 1 111 111 LEU H H 1 8.26 0.0094 . 1 . . . . . 111 LEU H . 52374 1 854 . 1 . 1 111 111 LEU HA H 1 3.9052 0.0192 . 1 . . . . . 111 LEU HA . 52374 1 855 . 1 . 1 111 111 LEU HB2 H 1 1.4006 0.0136 . 2 . . . . . 111 LEU HB2 . 52374 1 856 . 1 . 1 111 111 LEU HB3 H 1 1.298 0.0212 . 2 . . . . . 111 LEU HB3 . 52374 1 857 . 1 . 1 111 111 LEU C C 13 181.607 0.0 . 1 . . . . . 111 LEU C . 52374 1 858 . 1 . 1 111 111 LEU CA C 13 58.049 0.041 . 1 . . . . . 111 LEU CA . 52374 1 859 . 1 . 1 111 111 LEU CB C 13 41.5 0.0291 . 1 . . . . . 111 LEU CB . 52374 1 860 . 1 . 1 111 111 LEU N N 15 119.302 0.1144 . 1 . . . . . 111 LEU N . 52374 1 861 . 1 . 1 112 112 GLY H H 1 7.854 0.0075 . 1 . . . . . 112 GLY H . 52374 1 862 . 1 . 1 112 112 GLY C C 13 174.887 0.0 . 1 . . . . . 112 GLY C . 52374 1 863 . 1 . 1 112 112 GLY CA C 13 46.474 0.0007 . 1 . . . . . 112 GLY CA . 52374 1 864 . 1 . 1 112 112 GLY N N 15 107.493 0.1126 . 1 . . . . . 112 GLY N . 52374 1 865 . 1 . 1 113 113 LYS H H 1 7.297 0.0073 . 1 . . . . . 113 LYS H . 52374 1 866 . 1 . 1 113 113 LYS HA H 1 4.4448 0.0139 . 1 . . . . . 113 LYS HA . 52374 1 867 . 1 . 1 113 113 LYS HB2 H 1 2.0591 0.0322 . 2 . . . . . 113 LYS HB2 . 52374 1 868 . 1 . 1 113 113 LYS HB3 H 1 1.8071 0.0268 . 2 . . . . . 113 LYS HB3 . 52374 1 869 . 1 . 1 113 113 LYS C C 13 174.968 0.0 . 1 . . . . . 113 LYS C . 52374 1 870 . 1 . 1 113 113 LYS CA C 13 54.75 0.0328 . 1 . . . . . 113 LYS CA . 52374 1 871 . 1 . 1 113 113 LYS CB C 13 32.424 0.0658 . 1 . . . . . 113 LYS CB . 52374 1 872 . 1 . 1 113 113 LYS N N 15 118.473 0.1459 . 1 . . . . . 113 LYS N . 52374 1 873 . 1 . 1 114 114 ASN H H 1 8.001 0.0075 . 1 . . . . . 114 ASN H . 52374 1 874 . 1 . 1 114 114 ASN HA H 1 4.3492 0.0032 . 1 . . . . . 114 ASN HA . 52374 1 875 . 1 . 1 114 114 ASN HB2 H 1 3.1622 0.0035 . 2 . . . . . 114 ASN HB2 . 52374 1 876 . 1 . 1 114 114 ASN HB3 H 1 2.8009 0.0047 . 2 . . . . . 114 ASN HB3 . 52374 1 877 . 1 . 1 114 114 ASN C C 13 173.435 0.0 . 1 . . . . . 114 ASN C . 52374 1 878 . 1 . 1 114 114 ASN CA C 13 54.197 0.1171 . 1 . . . . . 114 ASN CA . 52374 1 879 . 1 . 1 114 114 ASN CB C 13 36.649 0.2234 . 1 . . . . . 114 ASN CB . 52374 1 880 . 1 . 1 114 114 ASN N N 15 115.017 0.0896 . 1 . . . . . 114 ASN N . 52374 1 881 . 1 . 1 115 115 LEU H H 1 7.475 0.0048 . 1 . . . . . 115 LEU H . 52374 1 882 . 1 . 1 115 115 LEU HA H 1 4.981 0.0 . 1 . . . . . 115 LEU HA . 52374 1 883 . 1 . 1 115 115 LEU HB2 H 1 1.811 0.0 . 2 . . . . . 115 LEU HB2 . 52374 1 884 . 1 . 1 115 115 LEU HB3 H 1 1.162 0.0 . 2 . . . . . 115 LEU HB3 . 52374 1 885 . 1 . 1 115 115 LEU CA C 13 51.377 0.0278 . 1 . . . . . 115 LEU CA . 52374 1 886 . 1 . 1 115 115 LEU CB C 13 42.345 0.0246 . 1 . . . . . 115 LEU CB . 52374 1 887 . 1 . 1 115 115 LEU N N 15 117.729 0.116 . 1 . . . . . 115 LEU N . 52374 1 888 . 1 . 1 116 116 PRO HA H 1 4.5086 0.0024 . 1 . . . . . 116 PRO HA . 52374 1 889 . 1 . 1 116 116 PRO HB2 H 1 2.1711 0.0203 . 1 . . . . . 116 PRO HB# . 52374 1 890 . 1 . 1 116 116 PRO HB3 H 1 2.1711 0.0203 . 1 . . . . . 116 PRO HB# . 52374 1 891 . 1 . 1 116 116 PRO C C 13 176.821 0.0 . 1 . . . . . 116 PRO C . 52374 1 892 . 1 . 1 116 116 PRO CA C 13 61.762 0.0898 . 1 . . . . . 116 PRO CA . 52374 1 893 . 1 . 1 116 116 PRO CB C 13 32.446 0.0135 . 1 . . . . . 116 PRO CB . 52374 1 894 . 1 . 1 117 117 LEU H H 1 8.257 0.0121 . 1 . . . . . 117 LEU H . 52374 1 895 . 1 . 1 117 117 LEU HA H 1 3.8695 0.0129 . 1 . . . . . 117 LEU HA . 52374 1 896 . 1 . 1 117 117 LEU HB2 H 1 1.6737 0.0122 . 2 . . . . . 117 LEU HB2 . 52374 1 897 . 1 . 1 117 117 LEU HB3 H 1 1.3799 0.003 . 2 . . . . . 117 LEU HB3 . 52374 1 898 . 1 . 1 117 117 LEU C C 13 176.26 0.0 . 1 . . . . . 117 LEU C . 52374 1 899 . 1 . 1 117 117 LEU CA C 13 57.907 0.1104 . 1 . . . . . 117 LEU CA . 52374 1 900 . 1 . 1 117 117 LEU CB C 13 43.495 0.0459 . 1 . . . . . 117 LEU CB . 52374 1 901 . 1 . 1 117 117 LEU N N 15 118.475 0.126 . 1 . . . . . 117 LEU N . 52374 1 902 . 1 . 1 118 118 VAL H H 1 7.129 0.0093 . 1 . . . . . 118 VAL H . 52374 1 903 . 1 . 1 118 118 VAL HA H 1 4.3626 0.0136 . 1 . . . . . 118 VAL HA . 52374 1 904 . 1 . 1 118 118 VAL HB H 1 2.0832 0.0186 . 1 . . . . . 118 VAL HB . 52374 1 905 . 1 . 1 118 118 VAL C C 13 174.959 0.0 . 1 . . . . . 118 VAL C . 52374 1 906 . 1 . 1 118 118 VAL CA C 13 59.767 0.0097 . 1 . . . . . 118 VAL CA . 52374 1 907 . 1 . 1 118 118 VAL CB C 13 35.493 0.0233 . 1 . . . . . 118 VAL CB . 52374 1 908 . 1 . 1 118 118 VAL N N 15 106.639 0.2166 . 1 . . . . . 118 VAL N . 52374 1 909 . 1 . 1 119 119 GLN H H 1 8.465 0.0096 . 1 . . . . . 119 GLN H . 52374 1 910 . 1 . 1 119 119 GLN HA H 1 4.2795 0.0047 . 1 . . . . . 119 GLN HA . 52374 1 911 . 1 . 1 119 119 GLN HB2 H 1 2.1261 0.0 . 2 . . . . . 119 GLN HB2 . 52374 1 912 . 1 . 1 119 119 GLN HB3 H 1 1.9733 0.0 . 2 . . . . . 119 GLN HB3 . 52374 1 913 . 1 . 1 119 119 GLN C C 13 175.46 0.0 . 1 . . . . . 119 GLN C . 52374 1 914 . 1 . 1 119 119 GLN CA C 13 55.588 0.0836 . 1 . . . . . 119 GLN CA . 52374 1 915 . 1 . 1 119 119 GLN CB C 13 29.604 0.0524 . 1 . . . . . 119 GLN CB . 52374 1 916 . 1 . 1 119 119 GLN N N 15 122.065 0.1238 . 1 . . . . . 119 GLN N . 52374 1 917 . 1 . 1 120 120 ALA H H 1 8.436 0.014 . 1 . . . . . 120 ALA H . 52374 1 918 . 1 . 1 120 120 ALA HA H 1 4.3467 0.0283 . 1 . . . . . 120 ALA HA . 52374 1 919 . 1 . 1 120 120 ALA HB1 H 1 1.4547 0.0239 . 1 . . . . . 120 ALA HB# . 52374 1 920 . 1 . 1 120 120 ALA HB2 H 1 1.4547 0.0239 . 1 . . . . . 120 ALA HB# . 52374 1 921 . 1 . 1 120 120 ALA HB3 H 1 1.4547 0.0239 . 1 . . . . . 120 ALA HB# . 52374 1 922 . 1 . 1 120 120 ALA C C 13 177.122 0.0 . 1 . . . . . 120 ALA C . 52374 1 923 . 1 . 1 120 120 ALA CA C 13 52.319 0.0713 . 1 . . . . . 120 ALA CA . 52374 1 924 . 1 . 1 120 120 ALA CB C 13 19.378 0.0633 . 1 . . . . . 120 ALA CB . 52374 1 925 . 1 . 1 120 120 ALA N N 15 125.641 0.1627 . 1 . . . . . 120 ALA N . 52374 1 926 . 1 . 1 121 121 ALA H H 1 8.306 0.0166 . 1 . . . . . 121 ALA H . 52374 1 927 . 1 . 1 121 121 ALA HA H 1 4.4049 0.0006 . 1 . . . . . 121 ALA HA . 52374 1 928 . 1 . 1 121 121 ALA HB1 H 1 1.4388 0.0272 . 1 . . . . . 121 ALA HB# . 52374 1 929 . 1 . 1 121 121 ALA HB2 H 1 1.4388 0.0272 . 1 . . . . . 121 ALA HB# . 52374 1 930 . 1 . 1 121 121 ALA HB3 H 1 1.4388 0.0272 . 1 . . . . . 121 ALA HB# . 52374 1 931 . 1 . 1 121 121 ALA C C 13 177.485 0.0 . 1 . . . . . 121 ALA C . 52374 1 932 . 1 . 1 121 121 ALA CA C 13 52.216 0.0647 . 1 . . . . . 121 ALA CA . 52374 1 933 . 1 . 1 121 121 ALA CB C 13 19.271 0.0408 . 1 . . . . . 121 ALA CB . 52374 1 934 . 1 . 1 121 121 ALA N N 15 123.327 0.1536 . 1 . . . . . 121 ALA N . 52374 1 935 . 1 . 1 122 122 VAL H H 1 8.144 0.0163 . 1 . . . . . 122 VAL H . 52374 1 936 . 1 . 1 122 122 VAL HA H 1 4.1445 0.0066 . 1 . . . . . 122 VAL HA . 52374 1 937 . 1 . 1 122 122 VAL HB H 1 2.1027 0.0194 . 1 . . . . . 122 VAL HB . 52374 1 938 . 1 . 1 122 122 VAL C C 13 175.884 0.0 . 1 . . . . . 122 VAL C . 52374 1 939 . 1 . 1 122 122 VAL CA C 13 62.14 0.1061 . 1 . . . . . 122 VAL CA . 52374 1 940 . 1 . 1 122 122 VAL CB C 13 32.85 0.1405 . 1 . . . . . 122 VAL CB . 52374 1 941 . 1 . 1 122 122 VAL N N 15 119.642 0.1748 . 1 . . . . . 122 VAL N . 52374 1 942 . 1 . 1 123 123 GLN H H 1 8.476 0.0126 . 1 . . . . . 123 GLN H . 52374 1 943 . 1 . 1 123 123 GLN HA H 1 4.4012 0.0231 . 1 . . . . . 123 GLN HA . 52374 1 944 . 1 . 1 123 123 GLN HB2 H 1 2.139 0.0006 . 2 . . . . . 123 GLN HB2 . 52374 1 945 . 1 . 1 123 123 GLN HB3 H 1 2.0453 0.0003 . 2 . . . . . 123 GLN HB3 . 52374 1 946 . 1 . 1 123 123 GLN C C 13 175.305 0.0 . 1 . . . . . 123 GLN C . 52374 1 947 . 1 . 1 123 123 GLN CA C 13 55.713 0.0599 . 1 . . . . . 123 GLN CA . 52374 1 948 . 1 . 1 123 123 GLN CB C 13 29.486 0.0883 . 1 . . . . . 123 GLN CB . 52374 1 949 . 1 . 1 123 123 GLN N N 15 124.732 0.185 . 1 . . . . . 123 GLN N . 52374 1 950 . 1 . 1 124 124 LYS H H 1 8.433 0.0142 . 1 . . . . . 124 LYS H . 52374 1 951 . 1 . 1 124 124 LYS HA H 1 4.4041 0.0262 . 1 . . . . . 124 LYS HA . 52374 1 952 . 1 . 1 124 124 LYS HB2 H 1 1.9112 0.0124 . 2 . . . . . 124 LYS HB2 . 52374 1 953 . 1 . 1 124 124 LYS HB3 H 1 1.7931 0.0245 . 2 . . . . . 124 LYS HB3 . 52374 1 954 . 1 . 1 124 124 LYS C C 13 175.132 0.0 . 1 . . . . . 124 LYS C . 52374 1 955 . 1 . 1 124 124 LYS CA C 13 56.184 0.0595 . 1 . . . . . 124 LYS CA . 52374 1 956 . 1 . 1 124 124 LYS CB C 13 33.166 0.1086 . 1 . . . . . 124 LYS CB . 52374 1 957 . 1 . 1 124 124 LYS N N 15 123.959 0.1471 . 1 . . . . . 124 LYS N . 52374 1 958 . 1 . 1 125 125 ASN H H 1 8.094 0.0086 . 1 . . . . . 125 ASN H . 52374 1 959 . 1 . 1 125 125 ASN CA C 13 54.731 0.027 . 1 . . . . . 125 ASN CA . 52374 1 960 . 1 . 1 125 125 ASN CB C 13 40.364 0.0 . 1 . . . . . 125 ASN CB . 52374 1 961 . 1 . 1 125 125 ASN N N 15 125.536 0.159 . 1 . . . . . 125 ASN N . 52374 1 stop_ save_