data_52173 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52173 _Entry.Title ; NMR assignment of the Y5pCMF variant of human HuR RRM1 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-15 _Entry.Accession_date 2023-10-15 _Entry.Last_release_date 2023-10-16 _Entry.Original_release_date 2023-10-16 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone 1H, 13C and 15N Chemical Shift Assignments of the phosphomimetic HuR RRM1 Y5pCMF protein' _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 Blanca Banos-Jaime . . . 0000-0002-3358-7720 52173 2 Gonzalo Perez-Mejias . . . 0000-0002-3748-2731 52173 3 Laura Corrales-Guerrero . . . 0000-0002-0878-5231 52173 4 'Miguel Angel' 'De la Rosa' . . . 0000-0003-1187-5737 52173 5 Irene Diaz-Moreno . . . 0000-0002-5318-7644 52173 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biointeractomics Lab, University of Seville - CSIC' . 52173 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 52173 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 52173 '15N chemical shifts' 114 52173 '1H chemical shifts' 460 52173 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 2 . . 2024-09-09 2023-10-15 update BMRB 'update entry citation' 52173 1 . . 2024-06-19 2023-10-15 original author 'original release' 52173 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5SZW 'NMR structure of the HuR RRM1 wild-type protein' 52173 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52173 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38966993 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Phosphorylation at the disordered N-end makes HuR accumulate and dimerize in the cytoplasm ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 52 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 8552 _Citation.Page_last 8565 _Citation.Year 2024 _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 Blanca Banos-Jaime . . . . 52173 1 2 Laura Corrales-Guerrero . . . . 52173 1 3 Gonzalo Perez-Mejias . . . . 52173 1 4 'Claudia Maria' Rejano-Gordillo . . . . 52173 1 5 Adrian Velazquez-Campoy . . . . 52173 1 6 'Luis Alfonso' Martinez-Cruz . . . . 52173 1 7 'Maria Luz' Martinez-Chantar . . . . 52173 1 8 'Miguel A.' 'De la Rosa' . . . . 52173 1 9 Irene Diaz-Moreno . . . . 52173 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ELAV like RNA binding protein 1' 52173 1 HuR 52173 1 'Lysine NH3+ side-chain assignment' 52173 1 'Non-canonical p-carboxy-methyl-l-phenylalanine (pCMF) aminoacid' 52173 1 PRE-NMR 52173 1 'Post-translational modifications' 52173 1 Tyr-phosphorylation 52173 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52173 _Assembly.ID 1 _Assembly.Name 'HuR RRM1 Y5pCMF monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _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 12850.445 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HuR RRM1' 1 $entity_1 . . yes native no no . . . 52173 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA binding' 52173 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52173 _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 ; MHHHHHHLVPRGSPGIPSNG XEDHMAEDCRGDIGRTNLIV NYLPQNMTQDELRSLFSSIG EVESAKLIRDKVAGHSLGYG FVNYVTAKDAERAINTLNGL RLQSKTIKVSYARPS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'X is pCMF compound' _Entity.Polymer_author_seq_details ; Residues from 1 to 17 represent a non-native affinity tag. HuR protein sequence starts at residue 18, Ser2. Tyr5 is referred to HuR protein sequence. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 115 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all reduced' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'RNA Recognition Motif 1 (RRM1)' _Entity.Mutation Y5pCMF _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12850.445 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'HuR RRM1 Tyr5 phosphomimetic, pCMF' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'RNA Binding Protein' 52173 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 -15 MET . 52173 1 2 -14 HIS . 52173 1 3 -13 HIS . 52173 1 4 -12 HIS . 52173 1 5 -11 HIS . 52173 1 6 -10 HIS . 52173 1 7 -9 HIS . 52173 1 8 -8 LEU . 52173 1 9 -7 VAL . 52173 1 10 -6 PRO . 52173 1 11 -5 ARG . 52173 1 12 -4 GLY . 52173 1 13 -3 SER . 52173 1 14 -2 PRO . 52173 1 15 -1 GLY . 52173 1 16 0 ILE . 52173 1 17 1 PRO . 52173 1 18 2 SER . 52173 1 19 3 ASN . 52173 1 20 4 GLY . 52173 1 21 5 pCMF . 52173 1 22 6 GLU . 52173 1 23 7 ASP . 52173 1 24 8 HIS . 52173 1 25 9 MET . 52173 1 26 10 ALA . 52173 1 27 11 GLU . 52173 1 28 12 ASP . 52173 1 29 13 CYS . 52173 1 30 14 ARG . 52173 1 31 15 GLY . 52173 1 32 16 ASP . 52173 1 33 17 ILE . 52173 1 34 18 GLY . 52173 1 35 19 ARG . 52173 1 36 20 THR . 52173 1 37 21 ASN . 52173 1 38 22 LEU . 52173 1 39 23 ILE . 52173 1 40 24 VAL . 52173 1 41 25 ASN . 52173 1 42 26 TYR . 52173 1 43 27 LEU . 52173 1 44 28 PRO . 52173 1 45 29 GLN . 52173 1 46 30 ASN . 52173 1 47 31 MET . 52173 1 48 32 THR . 52173 1 49 33 GLN . 52173 1 50 34 ASP . 52173 1 51 35 GLU . 52173 1 52 36 LEU . 52173 1 53 37 ARG . 52173 1 54 38 SER . 52173 1 55 39 LEU . 52173 1 56 40 PHE . 52173 1 57 41 SER . 52173 1 58 42 SER . 52173 1 59 43 ILE . 52173 1 60 44 GLY . 52173 1 61 45 GLU . 52173 1 62 46 VAL . 52173 1 63 47 GLU . 52173 1 64 48 SER . 52173 1 65 49 ALA . 52173 1 66 50 LYS . 52173 1 67 51 LEU . 52173 1 68 52 ILE . 52173 1 69 53 ARG . 52173 1 70 54 ASP . 52173 1 71 55 LYS . 52173 1 72 56 VAL . 52173 1 73 57 ALA . 52173 1 74 58 GLY . 52173 1 75 59 HIS . 52173 1 76 60 SER . 52173 1 77 61 LEU . 52173 1 78 62 GLY . 52173 1 79 63 TYR . 52173 1 80 64 GLY . 52173 1 81 65 PHE . 52173 1 82 66 VAL . 52173 1 83 67 ASN . 52173 1 84 68 TYR . 52173 1 85 69 VAL . 52173 1 86 70 THR . 52173 1 87 71 ALA . 52173 1 88 72 LYS . 52173 1 89 73 ASP . 52173 1 90 74 ALA . 52173 1 91 75 GLU . 52173 1 92 76 ARG . 52173 1 93 77 ALA . 52173 1 94 78 ILE . 52173 1 95 79 ASN . 52173 1 96 80 THR . 52173 1 97 81 LEU . 52173 1 98 82 ASN . 52173 1 99 83 GLY . 52173 1 100 84 LEU . 52173 1 101 85 ARG . 52173 1 102 86 LEU . 52173 1 103 87 GLN . 52173 1 104 88 SER . 52173 1 105 89 LYS . 52173 1 106 90 THR . 52173 1 107 91 ILE . 52173 1 108 92 LYS . 52173 1 109 93 VAL . 52173 1 110 94 SER . 52173 1 111 95 TYR . 52173 1 112 96 ALA . 52173 1 113 97 ARG . 52173 1 114 98 PRO . 52173 1 115 99 SER . 52173 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52173 1 . HIS 2 2 52173 1 . HIS 3 3 52173 1 . HIS 4 4 52173 1 . HIS 5 5 52173 1 . HIS 6 6 52173 1 . HIS 7 7 52173 1 . LEU 8 8 52173 1 . VAL 9 9 52173 1 . PRO 10 10 52173 1 . ARG 11 11 52173 1 . GLY 12 12 52173 1 . SER 13 13 52173 1 . PRO 14 14 52173 1 . GLY 15 15 52173 1 . ILE 16 16 52173 1 . PRO 17 17 52173 1 . SER 18 18 52173 1 . ASN 19 19 52173 1 . GLY 20 20 52173 1 . pCMF 21 21 52173 1 . GLU 22 22 52173 1 . ASP 23 23 52173 1 . HIS 24 24 52173 1 . MET 25 25 52173 1 . ALA 26 26 52173 1 . GLU 27 27 52173 1 . ASP 28 28 52173 1 . CYS 29 29 52173 1 . ARG 30 30 52173 1 . GLY 31 31 52173 1 . ASP 32 32 52173 1 . ILE 33 33 52173 1 . GLY 34 34 52173 1 . ARG 35 35 52173 1 . THR 36 36 52173 1 . ASN 37 37 52173 1 . LEU 38 38 52173 1 . ILE 39 39 52173 1 . VAL 40 40 52173 1 . ASN 41 41 52173 1 . TYR 42 42 52173 1 . LEU 43 43 52173 1 . PRO 44 44 52173 1 . GLN 45 45 52173 1 . ASN 46 46 52173 1 . MET 47 47 52173 1 . THR 48 48 52173 1 . GLN 49 49 52173 1 . ASP 50 50 52173 1 . GLU 51 51 52173 1 . LEU 52 52 52173 1 . ARG 53 53 52173 1 . SER 54 54 52173 1 . LEU 55 55 52173 1 . PHE 56 56 52173 1 . SER 57 57 52173 1 . SER 58 58 52173 1 . ILE 59 59 52173 1 . GLY 60 60 52173 1 . GLU 61 61 52173 1 . VAL 62 62 52173 1 . GLU 63 63 52173 1 . SER 64 64 52173 1 . ALA 65 65 52173 1 . LYS 66 66 52173 1 . LEU 67 67 52173 1 . ILE 68 68 52173 1 . ARG 69 69 52173 1 . ASP 70 70 52173 1 . LYS 71 71 52173 1 . VAL 72 72 52173 1 . ALA 73 73 52173 1 . GLY 74 74 52173 1 . HIS 75 75 52173 1 . SER 76 76 52173 1 . LEU 77 77 52173 1 . GLY 78 78 52173 1 . TYR 79 79 52173 1 . GLY 80 80 52173 1 . PHE 81 81 52173 1 . VAL 82 82 52173 1 . ASN 83 83 52173 1 . TYR 84 84 52173 1 . VAL 85 85 52173 1 . THR 86 86 52173 1 . ALA 87 87 52173 1 . LYS 88 88 52173 1 . ASP 89 89 52173 1 . ALA 90 90 52173 1 . GLU 91 91 52173 1 . ARG 92 92 52173 1 . ALA 93 93 52173 1 . ILE 94 94 52173 1 . ASN 95 95 52173 1 . THR 96 96 52173 1 . LEU 97 97 52173 1 . ASN 98 98 52173 1 . GLY 99 99 52173 1 . LEU 100 100 52173 1 . ARG 101 101 52173 1 . LEU 102 102 52173 1 . GLN 103 103 52173 1 . SER 104 104 52173 1 . LYS 105 105 52173 1 . THR 106 106 52173 1 . ILE 107 107 52173 1 . LYS 108 108 52173 1 . VAL 109 109 52173 1 . SER 110 110 52173 1 . TYR 111 111 52173 1 . ALA 112 112 52173 1 . ARG 113 113 52173 1 . PRO 114 114 52173 1 . SER 115 115 52173 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 52173 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . ELAVL1 . 52173 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 52173 _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 B BL21(DE3) . plasmid . . 'pVC1 (from pGEX-4T-2)' . . . 52173 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52173 _Sample.ID 1 _Sample.Name '15N 13C HuR RRM1 Y5pCMF' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Low D2O percentage (5%) and low pH (5.5) were used to enhance NH3+ lysine side-chain detection by resonance. pCMF compound is unlabelled ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HuR RRM1 Y5pCMF' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 690 . . uM . . . . 52173 1 2 'Sodium citrate' 'natural abundance' . . . . . . 20 . . mM . . . . 52173 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52173 1 4 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 52173 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52173 _Sample_condition_list.ID 1 _Sample_condition_list.Name '298 K' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 52173 1 pH 5.5 . pH 52173 1 pressure 1 . atm 52173 1 temperature 298 . K 52173 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52173 _Sample_condition_list.ID 2 _Sample_condition_list.Name '278 K' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 52173 2 pH 5.5 . pH 52173 2 pressure 1 . atm 52173 2 temperature 278 . K 52173 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52173 _Sample_condition_list.ID 3 _Sample_condition_list.Name '308 K' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 52173 3 pH 5.5 . pH 52173 3 pressure 1 . atm 52173 3 temperature 308 . K 52173 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52173 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details 'Powered by Sparky 3.190' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52173 1 'peak picking' . 52173 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52173 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52173 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52173 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52173 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52173 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details 'Equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52173 _Experiment_list.ID 1 _Experiment_list.Details 'The backbone structure was determined using a combination of 3D-TOCSY-HSQC and 3D-HNCACB data.' 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 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 2 '3D 1H-15N TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 4 '2D 1H-15N HISQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 5 '2D (H2C)N(CC)H-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 6 '2D H2CN' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 7 '2D H2CN' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52173 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52173 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'No references' _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 na 'methyl carbon' . . . . na 0 na direct 1 . . . . . 52173 1 H 1 na protons . . . . na 0 na direct 1 . . . . . 52173 1 N 15 na nitrogen . . . . na 0 na direct 1 . . . . . 52173 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 52173 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name '1H 15N 13C HuR RRM1 Y5pCMF backbone chemical shift' _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 '3D HNCACB' . . . 52173 1 2 '3D 1H-15N TOCSY' . . . 52173 1 3 '2D 1H-15N HSQC' . . . 52173 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 . . 52173 1 2 $software_2 . . 52173 1 3 $software_3 . . 52173 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 17 17 PRO CB C 13 29.312 0.00 . . . . . . . 1 PRO CB . 52173 1 2 . 1 . 1 18 18 SER H H 1 8.365 0.00 . . . . . . . 2 SER HN . 52173 1 3 . 1 . 1 18 18 SER HA H 1 4.325 0.00 . . . . . . . 2 SER HA . 52173 1 4 . 1 . 1 18 18 SER HB2 H 1 3.772 0.00 . . . . . . . 2 SER HB# . 52173 1 5 . 1 . 1 18 18 SER HB3 H 1 3.772 0.00 . . . . . . . 2 SER HB# . 52173 1 6 . 1 . 1 18 18 SER CA C 13 55.759 0.00 . . . . . . . 2 SER CA . 52173 1 7 . 1 . 1 18 18 SER CB C 13 61.278 0.08 . . . . . . . 2 SER CB . 52173 1 8 . 1 . 1 18 18 SER N N 15 116.211 0.01 . . . . . . . 2 SER N . 52173 1 9 . 1 . 1 19 19 ASN H H 1 8.416 0.00 . . . . . . . 3 ASN HN . 52173 1 10 . 1 . 1 19 19 ASN HA H 1 4.642 0.00 . . . . . . . 3 ASN HA . 52173 1 11 . 1 . 1 19 19 ASN HB2 H 1 2.702 0.00 . . . . . . . 3 ASN HB . 52173 1 12 . 1 . 1 19 19 ASN HB3 H 1 2.702 0.00 . . . . . . . 3 ASN HB . 52173 1 13 . 1 . 1 19 19 ASN HD21 H 1 6.810 0.00 . . . . . . . 3 ASN HD21 . 52173 1 14 . 1 . 1 19 19 ASN HD22 H 1 7.533 0.00 . . . . . . . 3 ASN HD22 . 52173 1 15 . 1 . 1 19 19 ASN CA C 13 50.664 0.00 . . . . . . . 3 ASN CA . 52173 1 16 . 1 . 1 19 19 ASN CB C 13 36.175 0.01 . . . . . . . 3 ASN CB . 52173 1 17 . 1 . 1 19 19 ASN N N 15 120.430 0.01 . . . . . . . 3 ASN N . 52173 1 18 . 1 . 1 19 19 ASN ND2 N 15 112.717 0.01 . . . . . . . 3 ASN ND2 . 52173 1 19 . 1 . 1 20 20 GLY H H 1 8.297 0.00 . . . . . . . 4 GLY HN . 52173 1 20 . 1 . 1 20 20 GLY HA2 H 1 3.801 0.00 . . . . . . . 4 GLY QA . 52173 1 21 . 1 . 1 20 20 GLY HA3 H 1 3.801 0.00 . . . . . . . 4 GLY QA . 52173 1 22 . 1 . 1 20 20 GLY CA C 13 42.614 0.00 . . . . . . . 4 GLY CA . 52173 1 23 . 1 . 1 20 20 GLY N N 15 108.813 0.02 . . . . . . . 4 GLY N . 52173 1 24 . 1 . 1 22 22 GLU H H 1 8.367 0.00 . . . . . . . 6 GLU HN . 52173 1 25 . 1 . 1 22 22 GLU HA H 1 4.135 0.00 . . . . . . . 6 GLU HA . 52173 1 26 . 1 . 1 22 22 GLU HB2 H 1 1.831 0.00 . . . . . . . 6 GLU HB . 52173 1 27 . 1 . 1 22 22 GLU HB3 H 1 1.831 0.00 . . . . . . . 6 GLU HB . 52173 1 28 . 1 . 1 22 22 GLU HG2 H 1 2.127 0.00 . . . . . . . 6 GLU QG . 52173 1 29 . 1 . 1 22 22 GLU HG3 H 1 2.127 0.00 . . . . . . . 6 GLU QG . 52173 1 30 . 1 . 1 22 22 GLU CA C 13 54.150 0.00 . . . . . . . 6 GLU CA . 52173 1 31 . 1 . 1 22 22 GLU CB C 13 27.321 0.00 . . . . . . . 6 GLU CB . 52173 1 32 . 1 . 1 22 22 GLU N N 15 121.404 0.01 . . . . . . . 6 GLU N . 52173 1 33 . 1 . 1 23 23 ASP H H 1 8.188 0.01 . . . . . . . 7 ASP H . 52173 1 34 . 1 . 1 23 23 ASP HA H 1 4.431 0.00 . . . . . . . 7 ASP HA . 52173 1 35 . 1 . 1 23 23 ASP HB2 H 1 2.534 0.00 . . . . . . . 7 ASP HB . 52173 1 36 . 1 . 1 23 23 ASP HB3 H 1 2.534 0.00 . . . . . . . 7 ASP HB . 52173 1 37 . 1 . 1 23 23 ASP CA C 13 51.644 0.02 . . . . . . . 7 ASP CA . 52173 1 38 . 1 . 1 23 23 ASP CB C 13 38.392 0.01 . . . . . . . 7 ASP CB . 52173 1 39 . 1 . 1 23 23 ASP N N 15 120.697 0.01 . . . . . . . 7 ASP N . 52173 1 40 . 1 . 1 24 24 HIS H H 1 8.317 0.00 . . . . . . . 8 HIS HN . 52173 1 41 . 1 . 1 24 24 HIS HA H 1 4.614 0.00 . . . . . . . 8 HIS HA . 52173 1 42 . 1 . 1 24 24 HIS HB2 H 1 3.124 0.00 . . . . . . . 8 HIS HB# . 52173 1 43 . 1 . 1 24 24 HIS HB3 H 1 3.124 0.00 . . . . . . . 8 HIS HB# . 52173 1 44 . 1 . 1 24 24 HIS CA C 13 52.823 0.00 . . . . . . . 8 HIS CA . 52173 1 45 . 1 . 1 24 24 HIS CB C 13 26.055 0.02 . . . . . . . 8 HIS CB . 52173 1 46 . 1 . 1 24 24 HIS N N 15 118.572 0.01 . . . . . . . 8 HIS N . 52173 1 47 . 1 . 1 25 25 MET H H 1 8.298 0.00 . . . . . . . 9 MET HN . 52173 1 48 . 1 . 1 25 25 MET HA H 1 4.314 0.00 . . . . . . . 9 MET HA . 52173 1 49 . 1 . 1 25 25 MET CA C 13 53.195 0.00 . . . . . . . 9 MET CA . 52173 1 50 . 1 . 1 25 25 MET CB C 13 30.013 0.02 . . . . . . . 9 MET CB . 52173 1 51 . 1 . 1 25 25 MET N N 15 121.043 0.01 . . . . . . . 9 MET N . 52173 1 52 . 1 . 1 26 26 ALA H H 1 8.234 0.00 . . . . . . . 10 ALA H . 52173 1 53 . 1 . 1 26 26 ALA HA H 1 4.197 0.00 . . . . . . . 10 ALA HA . 52173 1 54 . 1 . 1 26 26 ALA HB1 H 1 1.293 0.00 . . . . . . . 10 ALA HB# . 52173 1 55 . 1 . 1 26 26 ALA HB2 H 1 1.293 0.00 . . . . . . . 10 ALA HB# . 52173 1 56 . 1 . 1 26 26 ALA HB3 H 1 1.293 0.00 . . . . . . . 10 ALA HB# . 52173 1 57 . 1 . 1 26 26 ALA CA C 13 50.099 0.00 . . . . . . . 10 ALA CA . 52173 1 58 . 1 . 1 26 26 ALA CB C 13 16.460 0.01 . . . . . . . 10 ALA CB . 52173 1 59 . 1 . 1 26 26 ALA N N 15 124.766 0.02 . . . . . . . 10 ALA N . 52173 1 60 . 1 . 1 27 27 GLU H H 1 8.279 0.00 . . . . . . . 11 GLU HN . 52173 1 61 . 1 . 1 27 27 GLU HA H 1 4.127 0.00 . . . . . . . 11 GLU HA . 52173 1 62 . 1 . 1 27 27 GLU HB2 H 1 1.897 0.00 . . . . . . . 11 GLU HB# . 52173 1 63 . 1 . 1 27 27 GLU HB3 H 1 1.897 0.00 . . . . . . . 11 GLU HB# . 52173 1 64 . 1 . 1 27 27 GLU HG2 H 1 2.204 0.00 . . . . . . . 11 GLU QG . 52173 1 65 . 1 . 1 27 27 GLU HG3 H 1 2.204 0.00 . . . . . . . 11 GLU QG . 52173 1 66 . 1 . 1 27 27 GLU CA C 13 54.209 0.01 . . . . . . . 11 GLU CA . 52173 1 67 . 1 . 1 27 27 GLU CB C 13 27.471 0.05 . . . . . . . 11 GLU CB . 52173 1 68 . 1 . 1 27 27 GLU N N 15 119.625 0.02 . . . . . . . 11 GLU N . 52173 1 69 . 1 . 1 28 28 ASP H H 1 8.270 0.00 . . . . . . . 12 ASP HN . 52173 1 70 . 1 . 1 28 28 ASP HA H 1 4.516 0.00 . . . . . . . 12 ASP HA . 52173 1 71 . 1 . 1 28 28 ASP CA C 13 51.703 0.05 . . . . . . . 12 ASP CA . 52173 1 72 . 1 . 1 28 28 ASP CB C 13 38.351 0.01 . . . . . . . 12 ASP CB . 52173 1 73 . 1 . 1 28 28 ASP N N 15 120.668 0.02 . . . . . . . 12 ASP N . 52173 1 74 . 1 . 1 29 29 CYS H H 1 8.210 0.00 . . . . . . . 13 CYS HN . 52173 1 75 . 1 . 1 29 29 CYS HA H 1 4.432 0.00 . . . . . . . 13 CYS HA . 52173 1 76 . 1 . 1 29 29 CYS HB2 H 1 2.877 0.00 . . . . . . . 13 CYS HB# . 52173 1 77 . 1 . 1 29 29 CYS HB3 H 1 2.877 0.00 . . . . . . . 13 CYS HB# . 52173 1 78 . 1 . 1 29 29 CYS CA C 13 56.145 0.01 . . . . . . . 13 CYS CA . 52173 1 79 . 1 . 1 29 29 CYS CB C 13 25.032 0.00 . . . . . . . 13 CYS CB . 52173 1 80 . 1 . 1 29 29 CYS N N 15 119.482 0.00 . . . . . . . 13 CYS N . 52173 1 81 . 1 . 1 30 30 ARG H H 1 8.249 0.00 . . . . . . . 14 ARG HN . 52173 1 82 . 1 . 1 30 30 ARG HA H 1 4.167 0.00 . . . . . . . 14 ARG HA . 52173 1 83 . 1 . 1 30 30 ARG HB2 H 1 1.735 0.00 . . . . . . . 14 ARG HB# . 52173 1 84 . 1 . 1 30 30 ARG HB3 H 1 1.735 0.00 . . . . . . . 14 ARG HB# . 52173 1 85 . 1 . 1 30 30 ARG HD2 H 1 3.116 0.00 . . . . . . . 14 ARG HD . 52173 1 86 . 1 . 1 30 30 ARG HD3 H 1 3.116 0.00 . . . . . . . 14 ARG HD . 52173 1 87 . 1 . 1 30 30 ARG CA C 13 54.166 3.38 . . . . . . . 14 ARG CA . 52173 1 88 . 1 . 1 30 30 ARG CB C 13 27.825 0.70 . . . . . . . 14 ARG CB . 52173 1 89 . 1 . 1 30 30 ARG N N 15 122.537 0.02 . . . . . . . 14 ARG N . 52173 1 90 . 1 . 1 31 31 GLY H H 1 8.285 0.02 . . . . . . . 15 GLY HN . 52173 1 91 . 1 . 1 31 31 GLY HA2 H 1 3.809 0.00 . . . . . . . 15 GLY QA . 52173 1 92 . 1 . 1 31 31 GLY HA3 H 1 3.809 0.00 . . . . . . . 15 GLY QA . 52173 1 93 . 1 . 1 31 31 GLY CA C 13 42.578 0.02 . . . . . . . 15 GLY CA . 52173 1 94 . 1 . 1 31 31 GLY N N 15 108.854 0.04 . . . . . . . 15 GLY N . 52173 1 95 . 1 . 1 32 32 ASP H H 1 8.188 0.00 . . . . . . . 16 ASP HN . 52173 1 96 . 1 . 1 32 32 ASP HA H 1 4.516 0.00 . . . . . . . 16 ASP HA . 52173 1 97 . 1 . 1 32 32 ASP HB2 H 1 2.531 0.00 . . . . . . . 16 ASP HB# . 52173 1 98 . 1 . 1 32 32 ASP HB3 H 1 2.531 0.00 . . . . . . . 16 ASP HB# . 52173 1 99 . 1 . 1 32 32 ASP CA C 13 51.574 0.01 . . . . . . . 16 ASP CA . 52173 1 100 . 1 . 1 32 32 ASP CB C 13 38.325 0.01 . . . . . . . 16 ASP CB . 52173 1 101 . 1 . 1 32 32 ASP N N 15 120.301 0.01 . . . . . . . 16 ASP N . 52173 1 102 . 1 . 1 33 33 ILE H H 1 7.876 0.00 . . . . . . . 17 ILE HN . 52173 1 103 . 1 . 1 33 33 ILE HA H 1 4.144 0.00 . . . . . . . 17 ILE HA . 52173 1 104 . 1 . 1 33 33 ILE HB H 1 1.861 0.00 . . . . . . . 17 ILE HB . 52173 1 105 . 1 . 1 33 33 ILE HG12 H 1 0.807 0.00 . . . . . . . 17 ILE HG1# . 52173 1 106 . 1 . 1 33 33 ILE HG13 H 1 0.807 0.00 . . . . . . . 17 ILE HG1# . 52173 1 107 . 1 . 1 33 33 ILE CA C 13 58.799 0.01 . . . . . . . 17 ILE CA . 52173 1 108 . 1 . 1 33 33 ILE CB C 13 35.724 0.01 . . . . . . . 17 ILE CB . 52173 1 109 . 1 . 1 33 33 ILE N N 15 119.870 0.01 . . . . . . . 17 ILE N . 52173 1 110 . 1 . 1 34 34 GLY H H 1 8.408 0.00 . . . . . . . 18 GLY HN . 52173 1 111 . 1 . 1 34 34 GLY HA2 H 1 3.829 0.00 . . . . . . . 18 GLY QA . 52173 1 112 . 1 . 1 34 34 GLY HA3 H 1 3.829 0.00 . . . . . . . 18 GLY QA . 52173 1 113 . 1 . 1 34 34 GLY CA C 13 42.869 0.01 . . . . . . . 18 GLY CA . 52173 1 114 . 1 . 1 34 34 GLY N N 15 111.328 0.01 . . . . . . . 18 GLY N . 52173 1 115 . 1 . 1 35 35 ARG H H 1 8.043 0.00 . . . . . . . 19 ARG HN . 52173 1 116 . 1 . 1 35 35 ARG HA H 1 4.295 0.00 . . . . . . . 19 ARG HA . 52173 1 117 . 1 . 1 35 35 ARG HB2 H 1 1.471 0.00 . . . . . . . 19 ARG HB# . 52173 1 118 . 1 . 1 35 35 ARG HB3 H 1 1.471 0.00 . . . . . . . 19 ARG HB# . 52173 1 119 . 1 . 1 35 35 ARG CA C 13 54.047 0.02 . . . . . . . 19 ARG CA . 52173 1 120 . 1 . 1 35 35 ARG CB C 13 28.640 0.05 . . . . . . . 19 ARG CB . 52173 1 121 . 1 . 1 35 35 ARG N N 15 119.835 0.02 . . . . . . . 19 ARG N . 52173 1 122 . 1 . 1 36 36 THR H H 1 8.074 0.00 . . . . . . . 20 THR HN . 52173 1 123 . 1 . 1 36 36 THR HA H 1 4.396 0.00 . . . . . . . 20 THR HA . 52173 1 124 . 1 . 1 36 36 THR CA C 13 59.653 0.16 . . . . . . . 20 THR CA . 52173 1 125 . 1 . 1 36 36 THR CB C 13 67.305 0.03 . . . . . . . 20 THR CB . 52173 1 126 . 1 . 1 36 36 THR N N 15 108.429 0.02 . . . . . . . 20 THR N . 52173 1 127 . 1 . 1 37 37 ASN H H 1 7.761 0.01 . . . . . . . 21 ASN HN . 52173 1 128 . 1 . 1 37 37 ASN HA H 1 5.463 0.00 . . . . . . . 21 ASN HA . 52173 1 129 . 1 . 1 37 37 ASN HB2 H 1 2.824 0.00 . . . . . . . 21 ASN HB# . 52173 1 130 . 1 . 1 37 37 ASN HB3 H 1 2.824 0.00 . . . . . . . 21 ASN HB# . 52173 1 131 . 1 . 1 37 37 ASN HD21 H 1 6.249 0.01 . . . . . . . 21 ASN HD21 . 52173 1 132 . 1 . 1 37 37 ASN HD22 H 1 7.230 0.00 . . . . . . . 21 ASN HD22 . 52173 1 133 . 1 . 1 37 37 ASN CA C 13 51.065 0.00 . . . . . . . 21 ASN CA . 52173 1 134 . 1 . 1 37 37 ASN CB C 13 37.148 0.00 . . . . . . . 21 ASN CB . 52173 1 135 . 1 . 1 37 37 ASN N N 15 120.154 0.04 . . . . . . . 21 ASN N . 52173 1 136 . 1 . 1 37 37 ASN ND2 N 15 109.961 0.02 . . . . . . . 21 ASN ND2 . 52173 1 137 . 1 . 1 38 38 LEU H H 1 9.638 0.00 . . . . . . . 22 LEU HN . 52173 1 138 . 1 . 1 38 38 LEU HA H 1 5.186 0.00 . . . . . . . 22 LEU HA . 52173 1 139 . 1 . 1 38 38 LEU CA C 13 50.984 0.02 . . . . . . . 22 LEU CA . 52173 1 140 . 1 . 1 38 38 LEU CB C 13 41.632 0.00 . . . . . . . 22 LEU CB . 52173 1 141 . 1 . 1 38 38 LEU N N 15 127.024 0.00 . . . . . . . 22 LEU N . 52173 1 142 . 1 . 1 39 39 ILE H H 1 9.147 0.00 . . . . . . . 23 ILE HN . 52173 1 143 . 1 . 1 39 39 ILE HA H 1 4.831 0.00 . . . . . . . 23 ILE HA . 52173 1 144 . 1 . 1 39 39 ILE CA C 13 56.341 0.00 . . . . . . . 23 ILE CA . 52173 1 145 . 1 . 1 39 39 ILE CB C 13 38.340 0.01 . . . . . . . 23 ILE CB . 52173 1 146 . 1 . 1 39 39 ILE N N 15 121.027 0.02 . . . . . . . 23 ILE N . 52173 1 147 . 1 . 1 40 40 VAL H H 1 8.650 0.00 . . . . . . . 24 VAL HN . 52173 1 148 . 1 . 1 40 40 VAL HA H 1 5.069 0.00 . . . . . . . 24 VAL HA . 52173 1 149 . 1 . 1 40 40 VAL HB H 1 1.579 0.00 . . . . . . . 24 VAL HB . 52173 1 150 . 1 . 1 40 40 VAL HG11 H 1 0.818 0.00 . . . . . . . 24 VAL QG1 . 52173 1 151 . 1 . 1 40 40 VAL HG12 H 1 0.818 0.00 . . . . . . . 24 VAL QG1 . 52173 1 152 . 1 . 1 40 40 VAL HG13 H 1 0.818 0.00 . . . . . . . 24 VAL QG1 . 52173 1 153 . 1 . 1 40 40 VAL HG21 H 1 0.525 0.00 . . . . . . . 24 VAL QG2 . 52173 1 154 . 1 . 1 40 40 VAL HG22 H 1 0.525 0.00 . . . . . . . 24 VAL QG2 . 52173 1 155 . 1 . 1 40 40 VAL HG23 H 1 0.525 0.00 . . . . . . . 24 VAL QG2 . 52173 1 156 . 1 . 1 40 40 VAL CA C 13 56.541 0.03 . . . . . . . 24 VAL CA . 52173 1 157 . 1 . 1 40 40 VAL CB C 13 30.825 0.01 . . . . . . . 24 VAL CB . 52173 1 158 . 1 . 1 40 40 VAL N N 15 127.914 0.01 . . . . . . . 24 VAL N . 52173 1 159 . 1 . 1 41 41 ASN H H 1 9.114 0.00 . . . . . . . 25 ASN HN . 52173 1 160 . 1 . 1 41 41 ASN HA H 1 4.999 0.00 . . . . . . . 25 ASN HA . 52173 1 161 . 1 . 1 41 41 ASN HB2 H 1 1.723 0.00 . . . . . . . 25 ASN HB# . 52173 1 162 . 1 . 1 41 41 ASN HB3 H 1 1.723 0.00 . . . . . . . 25 ASN HB# . 52173 1 163 . 1 . 1 41 41 ASN HD21 H 1 6.112 0.01 . . . . . . . 25 ASN HD21 . 52173 1 164 . 1 . 1 41 41 ASN HD22 H 1 7.142 0.00 . . . . . . . 25 ASN HD22 . 52173 1 165 . 1 . 1 41 41 ASN CA C 13 49.016 0.00 . . . . . . . 25 ASN CA . 52173 1 166 . 1 . 1 41 41 ASN CB C 13 40.222 0.01 . . . . . . . 25 ASN CB . 52173 1 167 . 1 . 1 41 41 ASN N N 15 123.628 0.02 . . . . . . . 25 ASN N . 52173 1 168 . 1 . 1 41 41 ASN ND2 N 15 109.212 0.01 . . . . . . . 25 ASN ND2 . 52173 1 169 . 1 . 1 42 42 TYR H H 1 8.336 0.01 . . . . . . . 26 TYR HN . 52173 1 170 . 1 . 1 42 42 TYR HA H 1 4.303 0.00 . . . . . . . 26 TYR HA . 52173 1 171 . 1 . 1 42 42 TYR CA C 13 54.620 0.02 . . . . . . . 26 TYR CA . 52173 1 172 . 1 . 1 42 42 TYR CB C 13 31.713 0.00 . . . . . . . 26 TYR CB . 52173 1 173 . 1 . 1 42 42 TYR N N 15 114.370 0.01 . . . . . . . 26 TYR N . 52173 1 174 . 1 . 1 43 43 LEU H H 1 7.809 0.00 . . . . . . . 27 LEU HN . 52173 1 175 . 1 . 1 43 43 LEU HA H 1 4.214 0.00 . . . . . . . 27 LEU HA . 52173 1 176 . 1 . 1 43 43 LEU CA C 13 49.938 0.00 . . . . . . . 27 LEU CA . 52173 1 177 . 1 . 1 43 43 LEU CB C 13 38.731 0.00 . . . . . . . 27 LEU CB . 52173 1 178 . 1 . 1 43 43 LEU N N 15 114.231 0.01 . . . . . . . 27 LEU N . 52173 1 179 . 1 . 1 44 44 PRO CA C 13 60.235 0.00 . . . . . . . 28 PRO CA . 52173 1 180 . 1 . 1 44 44 PRO CB C 13 29.443 0.00 . . . . . . . 28 PRO CB . 52173 1 181 . 1 . 1 45 45 GLN H H 1 9.051 0.00 . . . . . . . 29 GLN H . 52173 1 182 . 1 . 1 45 45 GLN HA H 1 3.802 0.00 . . . . . . . 29 GLN HA . 52173 1 183 . 1 . 1 45 45 GLN HE21 H 1 6.887 0.00 . . . . . . . 29 GLN HE21 . 52173 1 184 . 1 . 1 45 45 GLN HE22 H 1 7.518 0.00 . . . . . . . 29 GLN HE22 . 52173 1 185 . 1 . 1 45 45 GLN CA C 13 56.347 0.03 . . . . . . . 29 GLN CA . 52173 1 186 . 1 . 1 45 45 GLN CB C 13 26.027 0.01 . . . . . . . 29 GLN CB . 52173 1 187 . 1 . 1 45 45 GLN N N 15 124.609 0.02 . . . . . . . 29 GLN N . 52173 1 188 . 1 . 1 45 45 GLN NE2 N 15 111.874 0.02 . . . . . . . 29 GLN NE2 . 52173 1 189 . 1 . 1 46 46 ASN H H 1 8.206 0.00 . . . . . . . 30 ASN HN . 52173 1 190 . 1 . 1 46 46 ASN HA H 1 4.615 0.00 . . . . . . . 30 ASN HA . 52173 1 191 . 1 . 1 46 46 ASN HB2 H 1 2.878 0.00 . . . . . . . 30 ASN HB2 . 52173 1 192 . 1 . 1 46 46 ASN HB3 H 1 2.745 0.00 . . . . . . . 30 ASN HB3 . 52173 1 193 . 1 . 1 46 46 ASN HD21 H 1 6.880 0.01 . . . . . . . 30 ASN HD21 . 52173 1 194 . 1 . 1 46 46 ASN HD22 H 1 7.510 0.01 . . . . . . . 30 ASN HD22 . 52173 1 195 . 1 . 1 46 46 ASN CA C 13 49.639 0.00 . . . . . . . 30 ASN CA . 52173 1 196 . 1 . 1 46 46 ASN CB C 13 34.946 0.00 . . . . . . . 30 ASN CB . 52173 1 197 . 1 . 1 46 46 ASN N N 15 112.510 0.01 . . . . . . . 30 ASN N . 52173 1 198 . 1 . 1 46 46 ASN ND2 N 15 111.985 0.02 . . . . . . . 30 ASN ND2 . 52173 1 199 . 1 . 1 47 47 MET H H 1 7.198 0.00 . . . . . . . 31 MET HN . 52173 1 200 . 1 . 1 47 47 MET HA H 1 4.447 0.00 . . . . . . . 31 MET HA . 52173 1 201 . 1 . 1 47 47 MET HB2 H 1 1.781 0.00 . . . . . . . 31 MET HB# . 52173 1 202 . 1 . 1 47 47 MET HB3 H 1 1.781 0.00 . . . . . . . 31 MET HB# . 52173 1 203 . 1 . 1 47 47 MET CA C 13 54.074 0.01 . . . . . . . 31 MET CA . 52173 1 204 . 1 . 1 47 47 MET CB C 13 31.178 0.01 . . . . . . . 31 MET CB . 52173 1 205 . 1 . 1 47 47 MET N N 15 121.530 0.01 . . . . . . . 31 MET N . 52173 1 206 . 1 . 1 48 48 THR H H 1 8.494 0.00 . . . . . . . 32 THR HN . 52173 1 207 . 1 . 1 48 48 THR HA H 1 4.411 0.00 . . . . . . . 32 THR HA . 52173 1 208 . 1 . 1 48 48 THR CA C 13 57.840 0.00 . . . . . . . 32 THR CA . 52173 1 209 . 1 . 1 48 48 THR CB C 13 68.943 0.00 . . . . . . . 32 THR CB . 52173 1 210 . 1 . 1 48 48 THR N N 15 118.334 0.01 . . . . . . . 32 THR N . 52173 1 211 . 1 . 1 49 49 GLN H H 1 9.170 0.00 . . . . . . . 33 GLN HN . 52173 1 212 . 1 . 1 49 49 GLN HA H 1 4.725 0.00 . . . . . . . 33 GLN HA . 52173 1 213 . 1 . 1 49 49 GLN HB2 H 1 3.620 0.00 . . . . . . . 33 GLN HB# . 52173 1 214 . 1 . 1 49 49 GLN HB3 H 1 3.620 0.00 . . . . . . . 33 GLN HB# . 52173 1 215 . 1 . 1 49 49 GLN HE21 H 1 6.930 0.01 . . . . . . . 33 GLN HE21 . 52173 1 216 . 1 . 1 49 49 GLN HE22 H 1 7.652 0.00 . . . . . . . 33 GLN HE22 . 52173 1 217 . 1 . 1 49 49 GLN CA C 13 57.679 0.04 . . . . . . . 33 GLN CA . 52173 1 218 . 1 . 1 49 49 GLN CB C 13 26.971 0.01 . . . . . . . 33 GLN CB . 52173 1 219 . 1 . 1 49 49 GLN N N 15 121.408 0.01 . . . . . . . 33 GLN N . 52173 1 220 . 1 . 1 49 49 GLN NE2 N 15 112.280 0.02 . . . . . . . 33 GLN NE2 . 52173 1 221 . 1 . 1 50 50 ASP H H 1 8.334 0.00 . . . . . . . 34 ASP HN . 52173 1 222 . 1 . 1 50 50 ASP HA H 1 4.343 0.00 . . . . . . . 34 ASP HA . 52173 1 223 . 1 . 1 50 50 ASP HB2 H 1 2.518 0.00 . . . . . . . 34 ASP HB# . 52173 1 224 . 1 . 1 50 50 ASP HB3 H 1 2.518 0.00 . . . . . . . 34 ASP HB# . 52173 1 225 . 1 . 1 50 50 ASP CA C 13 54.707 0.02 . . . . . . . 34 ASP CA . 52173 1 226 . 1 . 1 50 50 ASP CB C 13 37.810 0.00 . . . . . . . 34 ASP CB . 52173 1 227 . 1 . 1 50 50 ASP N N 15 117.995 0.01 . . . . . . . 34 ASP N . 52173 1 228 . 1 . 1 51 51 GLU H H 1 7.622 0.00 . . . . . . . 35 GLU HN . 52173 1 229 . 1 . 1 51 51 GLU HA H 1 3.933 0.00 . . . . . . . 35 GLU HA . 52173 1 230 . 1 . 1 51 51 GLU HB2 H 1 2.272 0.00 . . . . . . . 35 GLU HB# . 52173 1 231 . 1 . 1 51 51 GLU HB3 H 1 2.272 0.00 . . . . . . . 35 GLU HB# . 52173 1 232 . 1 . 1 51 51 GLU CA C 13 56.417 0.00 . . . . . . . 35 GLU CA . 52173 1 233 . 1 . 1 51 51 GLU CB C 13 27.600 0.08 . . . . . . . 35 GLU CB . 52173 1 234 . 1 . 1 51 51 GLU N N 15 121.376 0.01 . . . . . . . 35 GLU N . 52173 1 235 . 1 . 1 52 52 LEU H H 1 8.112 0.01 . . . . . . . 36 LEU HN . 52173 1 236 . 1 . 1 52 52 LEU HA H 1 4.319 0.00 . . . . . . . 36 LEU HA . 52173 1 237 . 1 . 1 52 52 LEU HB2 H 1 1.964 0.00 . . . . . . . 36 LEU HB# . 52173 1 238 . 1 . 1 52 52 LEU HB3 H 1 1.964 0.00 . . . . . . . 36 LEU HB# . 52173 1 239 . 1 . 1 52 52 LEU HG H 1 1.964 0.00 . . . . . . . 36 LEU HG . 52173 1 240 . 1 . 1 52 52 LEU HD11 H 1 0.837 0.00 . . . . . . . 36 LEU QD . 52173 1 241 . 1 . 1 52 52 LEU HD12 H 1 0.837 0.00 . . . . . . . 36 LEU QD . 52173 1 242 . 1 . 1 52 52 LEU HD13 H 1 0.837 0.00 . . . . . . . 36 LEU QD . 52173 1 243 . 1 . 1 52 52 LEU HD21 H 1 0.837 0.00 . . . . . . . 36 LEU QD . 52173 1 244 . 1 . 1 52 52 LEU HD22 H 1 0.837 0.00 . . . . . . . 36 LEU QD . 52173 1 245 . 1 . 1 52 52 LEU HD23 H 1 0.837 0.00 . . . . . . . 36 LEU QD . 52173 1 246 . 1 . 1 52 52 LEU CA C 13 56.073 0.08 . . . . . . . 36 LEU CA . 52173 1 247 . 1 . 1 52 52 LEU CB C 13 39.085 0.08 . . . . . . . 36 LEU CB . 52173 1 248 . 1 . 1 52 52 LEU N N 15 122.820 0.01 . . . . . . . 36 LEU N . 52173 1 249 . 1 . 1 53 53 ARG H H 1 8.249 0.00 . . . . . . . 37 ARG HN . 52173 1 250 . 1 . 1 53 53 ARG CA C 13 58.115 0.02 . . . . . . . 37 ARG CA . 52173 1 251 . 1 . 1 53 53 ARG CB C 13 27.054 0.01 . . . . . . . 37 ARG CB . 52173 1 252 . 1 . 1 53 53 ARG N N 15 118.025 0.02 . . . . . . . 37 ARG N . 52173 1 253 . 1 . 1 54 54 SER H H 1 8.481 0.00 . . . . . . . 38 SER HN . 52173 1 254 . 1 . 1 54 54 SER HA H 1 4.076 0.00 . . . . . . . 38 SER HA . 52173 1 255 . 1 . 1 54 54 SER N N 15 116.078 0.01 . . . . . . . 38 SER N . 52173 1 256 . 1 . 1 55 55 LEU H H 1 8.015 0.00 . . . . . . . 39 LEU HN . 52173 1 257 . 1 . 1 55 55 LEU HA H 1 4.093 0.00 . . . . . . . 39 LEU HA . 52173 1 258 . 1 . 1 55 55 LEU CA C 13 55.457 0.04 . . . . . . . 39 LEU CA . 52173 1 259 . 1 . 1 55 55 LEU CB C 13 38.936 0.00 . . . . . . . 39 LEU CB . 52173 1 260 . 1 . 1 55 55 LEU N N 15 122.625 0.01 . . . . . . . 39 LEU N . 52173 1 261 . 1 . 1 56 56 PHE H H 1 7.849 0.00 . . . . . . . 40 PHE HN . 52173 1 262 . 1 . 1 56 56 PHE HA H 1 3.940 0.00 . . . . . . . 40 PHE HA . 52173 1 263 . 1 . 1 56 56 PHE CA C 13 59.051 0.17 . . . . . . . 40 PHE CA . 52173 1 264 . 1 . 1 56 56 PHE CB C 13 35.091 0.01 . . . . . . . 40 PHE CB . 52173 1 265 . 1 . 1 56 56 PHE N N 15 116.638 0.01 . . . . . . . 40 PHE N . 52173 1 266 . 1 . 1 57 57 SER H H 1 8.912 0.00 . . . . . . . 41 SER HN . 52173 1 267 . 1 . 1 57 57 SER HA H 1 5.189 0.00 . . . . . . . 41 SER HA . 52173 1 268 . 1 . 1 57 57 SER HB2 H 1 4.120 0.00 . . . . . . . 41 SER HB# . 52173 1 269 . 1 . 1 57 57 SER HB3 H 1 4.120 0.00 . . . . . . . 41 SER HB# . 52173 1 270 . 1 . 1 57 57 SER CA C 13 58.091 0.31 . . . . . . . 41 SER CA . 52173 1 271 . 1 . 1 57 57 SER CB C 13 60.502 0.29 . . . . . . . 41 SER CB . 52173 1 272 . 1 . 1 57 57 SER N N 15 121.318 0.02 . . . . . . . 41 SER N . 52173 1 273 . 1 . 1 58 58 SER H H 1 7.273 0.00 . . . . . . . 42 SER HN . 52173 1 274 . 1 . 1 58 58 SER HA H 1 4.126 0.00 . . . . . . . 42 SER HA . 52173 1 275 . 1 . 1 58 58 SER CA C 13 58.263 0.04 . . . . . . . 42 SER CA . 52173 1 276 . 1 . 1 58 58 SER CB C 13 60.339 0.03 . . . . . . . 42 SER CB . 52173 1 277 . 1 . 1 58 58 SER N N 15 115.626 0.02 . . . . . . . 42 SER N . 52173 1 278 . 1 . 1 59 59 ILE H H 1 7.045 0.00 . . . . . . . 43 ILE HN . 52173 1 279 . 1 . 1 59 59 ILE HA H 1 3.949 0.00 . . . . . . . 43 ILE HA . 52173 1 280 . 1 . 1 59 59 ILE HB H 1 2.052 0.00 . . . . . . . 43 ILE HB . 52173 1 281 . 1 . 1 59 59 ILE HG12 H 1 0.638 0.00 . . . . . . . 43 ILE HG1# . 52173 1 282 . 1 . 1 59 59 ILE HG13 H 1 0.638 0.00 . . . . . . . 43 ILE HG1# . 52173 1 283 . 1 . 1 59 59 ILE HD11 H 1 0.638 0.00 . . . . . . . 43 ILE HD1# . 52173 1 284 . 1 . 1 59 59 ILE HD12 H 1 0.638 0.00 . . . . . . . 43 ILE HD1# . 52173 1 285 . 1 . 1 59 59 ILE HD13 H 1 0.638 0.00 . . . . . . . 43 ILE HD1# . 52173 1 286 . 1 . 1 59 59 ILE CA C 13 57.763 0.03 . . . . . . . 43 ILE CA . 52173 1 287 . 1 . 1 59 59 ILE CB C 13 34.918 0.01 . . . . . . . 43 ILE CB . 52173 1 288 . 1 . 1 59 59 ILE N N 15 119.858 0.02 . . . . . . . 43 ILE N . 52173 1 289 . 1 . 1 60 60 GLY H H 1 7.101 0.00 . . . . . . . 44 GLY HN . 52173 1 290 . 1 . 1 60 60 GLY HA2 H 1 3.941 0.00 . . . . . . . 44 GLY QA . 52173 1 291 . 1 . 1 60 60 GLY HA3 H 1 3.941 0.00 . . . . . . . 44 GLY QA . 52173 1 292 . 1 . 1 60 60 GLY CA C 13 41.937 0.00 . . . . . . . 44 GLY CA . 52173 1 293 . 1 . 1 60 60 GLY N N 15 104.557 0.01 . . . . . . . 44 GLY N . 52173 1 294 . 1 . 1 61 61 GLU H H 1 8.177 0.00 . . . . . . . 45 GLU HN . 52173 1 295 . 1 . 1 61 61 GLU HA H 1 4.187 0.00 . . . . . . . 45 GLU HA . 52173 1 296 . 1 . 1 61 61 GLU CA C 13 55.269 0.01 . . . . . . . 45 GLU CA . 52173 1 297 . 1 . 1 61 61 GLU CB C 13 27.141 0.00 . . . . . . . 45 GLU CB . 52173 1 298 . 1 . 1 61 61 GLU N N 15 117.066 0.00 . . . . . . . 45 GLU N . 52173 1 299 . 1 . 1 62 62 VAL H H 1 8.894 0.00 . . . . . . . 46 VAL HN . 52173 1 300 . 1 . 1 62 62 VAL HA H 1 3.654 0.00 . . . . . . . 46 VAL HA . 52173 1 301 . 1 . 1 62 62 VAL HB H 1 1.753 0.00 . . . . . . . 46 VAL HB . 52173 1 302 . 1 . 1 62 62 VAL HG11 H 1 0.471 0.00 . . . . . . . 46 VAL HG1# . 52173 1 303 . 1 . 1 62 62 VAL HG12 H 1 0.471 0.00 . . . . . . . 46 VAL HG1# . 52173 1 304 . 1 . 1 62 62 VAL HG13 H 1 0.471 0.00 . . . . . . . 46 VAL HG1# . 52173 1 305 . 1 . 1 62 62 VAL HG21 H 1 0.471 0.00 . . . . . . . 46 VAL HG2# . 52173 1 306 . 1 . 1 62 62 VAL HG22 H 1 0.471 0.00 . . . . . . . 46 VAL HG2# . 52173 1 307 . 1 . 1 62 62 VAL HG23 H 1 0.471 0.00 . . . . . . . 46 VAL HG2# . 52173 1 308 . 1 . 1 62 62 VAL CA C 13 59.684 0.00 . . . . . . . 46 VAL CA . 52173 1 309 . 1 . 1 62 62 VAL CB C 13 31.091 0.00 . . . . . . . 46 VAL CB . 52173 1 310 . 1 . 1 62 62 VAL N N 15 128.981 0.01 . . . . . . . 46 VAL N . 52173 1 311 . 1 . 1 63 63 GLU H H 1 9.156 0.00 . . . . . . . 47 GLU HN . 52173 1 312 . 1 . 1 63 63 GLU HA H 1 4.040 0.00 . . . . . . . 47 GLU HA . 52173 1 313 . 1 . 1 63 63 GLU HB3 H 1 1.938 0.00 . . . . . . . 47 GLU HB3 . 52173 1 314 . 1 . 1 63 63 GLU CA C 13 56.040 0.10 . . . . . . . 47 GLU CA . 52173 1 315 . 1 . 1 63 63 GLU CB C 13 27.125 0.01 . . . . . . . 47 GLU CB . 52173 1 316 . 1 . 1 63 63 GLU N N 15 130.674 0.01 . . . . . . . 47 GLU N . 52173 1 317 . 1 . 1 64 64 SER H H 1 7.570 0.00 . . . . . . . 48 SER HN . 52173 1 318 . 1 . 1 64 64 SER HA H 1 4.321 0.00 . . . . . . . 48 SER HA . 52173 1 319 . 1 . 1 64 64 SER HB2 H 1 3.732 0.00 . . . . . . . 48 SER HB1 . 52173 1 320 . 1 . 1 64 64 SER HB3 H 1 3.566 0.00 . . . . . . . 48 SER HB2 . 52173 1 321 . 1 . 1 64 64 SER CA C 13 55.003 0.05 . . . . . . . 48 SER CA . 52173 1 322 . 1 . 1 64 64 SER CB C 13 62.265 0.02 . . . . . . . 48 SER CB . 52173 1 323 . 1 . 1 64 64 SER N N 15 109.175 0.02 . . . . . . . 48 SER N . 52173 1 324 . 1 . 1 65 65 ALA H H 1 8.076 0.01 . . . . . . . 49 ALA HN . 52173 1 325 . 1 . 1 65 65 ALA HA H 1 5.009 0.00 . . . . . . . 49 ALA HA . 52173 1 326 . 1 . 1 65 65 ALA HB1 H 1 0.968 0.00 . . . . . . . 49 ALA HB# . 52173 1 327 . 1 . 1 65 65 ALA HB2 H 1 0.968 0.00 . . . . . . . 49 ALA HB# . 52173 1 328 . 1 . 1 65 65 ALA HB3 H 1 0.968 0.00 . . . . . . . 49 ALA HB# . 52173 1 329 . 1 . 1 65 65 ALA CA C 13 48.362 0.01 . . . . . . . 49 ALA CA . 52173 1 330 . 1 . 1 65 65 ALA CB C 13 18.065 0.01 . . . . . . . 49 ALA CB . 52173 1 331 . 1 . 1 65 65 ALA N N 15 123.001 0.02 . . . . . . . 49 ALA N . 52173 1 332 . 1 . 1 66 66 LYS H H 1 8.897 0.00 . . . . . . . 50 LYS HN . 52173 1 333 . 1 . 1 66 66 LYS HA H 1 4.546 0.00 . . . . . . . 50 LYS HA . 52173 1 334 . 1 . 1 66 66 LYS HB2 H 1 1.231 0.00 . . . . . . . 50 LYS HB2 . 52173 1 335 . 1 . 1 66 66 LYS HB3 H 1 1.611 0.00 . . . . . . . 50 LYS HB3 . 52173 1 336 . 1 . 1 66 66 LYS CA C 13 51.849 0.05 . . . . . . . 50 LYS CA . 52173 1 337 . 1 . 1 66 66 LYS CB C 13 33.485 0.00 . . . . . . . 50 LYS CB . 52173 1 338 . 1 . 1 66 66 LYS N N 15 122.399 0.01 . . . . . . . 50 LYS N . 52173 1 339 . 1 . 1 67 67 LEU H H 1 8.674 0.00 . . . . . . . 51 LEU HN . 52173 1 340 . 1 . 1 67 67 LEU HA H 1 4.336 0.00 . . . . . . . 51 LEU HA . 52173 1 341 . 1 . 1 67 67 LEU HB2 H 1 0.955 0.00 . . . . . . . 51 LEU HB2 . 52173 1 342 . 1 . 1 67 67 LEU HB3 H 1 1.642 0.00 . . . . . . . 51 LEU HB3 . 52173 1 343 . 1 . 1 67 67 LEU CA C 13 51.299 0.13 . . . . . . . 51 LEU CA . 52173 1 344 . 1 . 1 67 67 LEU CB C 13 42.099 0.01 . . . . . . . 51 LEU CB . 52173 1 345 . 1 . 1 67 67 LEU N N 15 126.496 0.02 . . . . . . . 51 LEU N . 52173 1 346 . 1 . 1 68 68 ILE H H 1 8.249 0.00 . . . . . . . 52 ILE H . 52173 1 347 . 1 . 1 68 68 ILE HA H 1 3.999 0.00 . . . . . . . 52 ILE HA . 52173 1 348 . 1 . 1 68 68 ILE CA C 13 56.931 0.02 . . . . . . . 52 ILE CA . 52173 1 349 . 1 . 1 68 68 ILE CB C 13 31.745 0.00 . . . . . . . 52 ILE CB . 52173 1 350 . 1 . 1 68 68 ILE N N 15 127.550 0.03 . . . . . . . 52 ILE N . 52173 1 351 . 1 . 1 69 69 ARG H H 1 8.103 0.00 . . . . . . . 53 ARG HN . 52173 1 352 . 1 . 1 69 69 ARG HA H 1 4.792 0.00 . . . . . . . 53 ARG HA . 52173 1 353 . 1 . 1 69 69 ARG CA C 13 51.307 0.00 . . . . . . . 53 ARG CA . 52173 1 354 . 1 . 1 69 69 ARG CB C 13 30.816 0.06 . . . . . . . 53 ARG CB . 52173 1 355 . 1 . 1 69 69 ARG N N 15 124.947 0.04 . . . . . . . 53 ARG N . 52173 1 356 . 1 . 1 70 70 ASP H H 1 8.527 0.00 . . . . . . . 54 ASP HN . 52173 1 357 . 1 . 1 70 70 ASP HA H 1 4.477 0.00 . . . . . . . 54 ASP HA . 52173 1 358 . 1 . 1 70 70 ASP HB2 H 1 2.433 0.00 . . . . . . . 54 ASP HB# . 52173 1 359 . 1 . 1 70 70 ASP HB3 H 1 2.433 0.00 . . . . . . . 54 ASP HB# . 52173 1 360 . 1 . 1 70 70 ASP CA C 13 51.385 0.01 . . . . . . . 54 ASP CA . 52173 1 361 . 1 . 1 70 70 ASP CB C 13 39.901 0.00 . . . . . . . 54 ASP CB . 52173 1 362 . 1 . 1 70 70 ASP N N 15 121.765 0.01 . . . . . . . 54 ASP N . 52173 1 363 . 1 . 1 71 71 LYS H H 1 8.636 0.00 . . . . . . . 55 LYS H . 52173 1 364 . 1 . 1 71 71 LYS HA H 1 4.070 0.00 . . . . . . . 55 LYS HA . 52173 1 365 . 1 . 1 71 71 LYS HB2 H 1 1.381 0.00 . . . . . . . 55 LYS HB2 . 52173 1 366 . 1 . 1 71 71 LYS HB3 H 1 1.766 0.00 . . . . . . . 55 LYS HB3 . 52173 1 367 . 1 . 1 71 71 LYS CA C 13 55.154 0.01 . . . . . . . 55 LYS CA . 52173 1 368 . 1 . 1 71 71 LYS CB C 13 30.122 0.00 . . . . . . . 55 LYS CB . 52173 1 369 . 1 . 1 71 71 LYS N N 15 123.663 0.01 . . . . . . . 55 LYS N . 52173 1 370 . 1 . 1 72 72 VAL H H 1 8.103 0.00 . . . . . . . 56 VAL HN . 52173 1 371 . 1 . 1 72 72 VAL HA H 1 3.851 0.00 . . . . . . . 56 VAL HA . 52173 1 372 . 1 . 1 72 72 VAL HB H 1 1.993 0.00 . . . . . . . 56 VAL HB . 52173 1 373 . 1 . 1 72 72 VAL HG11 H 1 0.850 0.00 . . . . . . . 56 VAL HG1# . 52173 1 374 . 1 . 1 72 72 VAL HG12 H 1 0.850 0.00 . . . . . . . 56 VAL HG1# . 52173 1 375 . 1 . 1 72 72 VAL HG13 H 1 0.850 0.00 . . . . . . . 56 VAL HG1# . 52173 1 376 . 1 . 1 72 72 VAL HG21 H 1 0.850 0.00 . . . . . . . 56 VAL HG2# . 52173 1 377 . 1 . 1 72 72 VAL HG22 H 1 0.850 0.00 . . . . . . . 56 VAL HG2# . 52173 1 378 . 1 . 1 72 72 VAL HG23 H 1 0.850 0.00 . . . . . . . 56 VAL HG2# . 52173 1 379 . 1 . 1 72 72 VAL CA C 13 61.817 0.00 . . . . . . . 56 VAL CA . 52173 1 380 . 1 . 1 72 72 VAL CB C 13 29.729 0.04 . . . . . . . 56 VAL CB . 52173 1 381 . 1 . 1 72 72 VAL N N 15 119.996 0.01 . . . . . . . 56 VAL N . 52173 1 382 . 1 . 1 73 73 ALA H H 1 8.744 0.00 . . . . . . . 57 ALA HN . 52173 1 383 . 1 . 1 73 73 ALA HA H 1 4.277 0.00 . . . . . . . 57 ALA HA . 52173 1 384 . 1 . 1 73 73 ALA HB1 H 1 1.277 0.00 . . . . . . . 57 ALA HB# . 52173 1 385 . 1 . 1 73 73 ALA HB2 H 1 1.277 0.00 . . . . . . . 57 ALA HB# . 52173 1 386 . 1 . 1 73 73 ALA HB3 H 1 1.277 0.00 . . . . . . . 57 ALA HB# . 52173 1 387 . 1 . 1 73 73 ALA CA C 13 49.642 0.01 . . . . . . . 57 ALA CA . 52173 1 388 . 1 . 1 73 73 ALA CB C 13 16.823 0.01 . . . . . . . 57 ALA CB . 52173 1 389 . 1 . 1 73 73 ALA N N 15 123.001 0.01 . . . . . . . 57 ALA N . 52173 1 390 . 1 . 1 74 74 GLY H H 1 7.800 0.00 . . . . . . . 58 GLY HN . 52173 1 391 . 1 . 1 74 74 GLY HA2 H 1 3.793 0.00 . . . . . . . 58 GLY HA2 . 52173 1 392 . 1 . 1 74 74 GLY HA3 H 1 3.896 0.00 . . . . . . . 58 GLY HA3 . 52173 1 393 . 1 . 1 74 74 GLY CA C 13 43.420 0.01 . . . . . . . 58 GLY CA . 52173 1 394 . 1 . 1 74 74 GLY N N 15 106.016 0.00 . . . . . . . 58 GLY N . 52173 1 395 . 1 . 1 75 75 HIS H H 1 7.765 0.00 . . . . . . . 59 HIS HN . 52173 1 396 . 1 . 1 75 75 HIS HA H 1 4.707 0.00 . . . . . . . 59 HIS HA . 52173 1 397 . 1 . 1 75 75 HIS HB2 H 1 3.166 0.00 . . . . . . . 59 HIS HB# . 52173 1 398 . 1 . 1 75 75 HIS HB3 H 1 3.166 0.00 . . . . . . . 59 HIS HB# . 52173 1 399 . 1 . 1 75 75 HIS CA C 13 51.960 0.01 . . . . . . . 59 HIS CA . 52173 1 400 . 1 . 1 75 75 HIS CB C 13 27.435 0.01 . . . . . . . 59 HIS CB . 52173 1 401 . 1 . 1 75 75 HIS N N 15 117.367 0.01 . . . . . . . 59 HIS N . 52173 1 402 . 1 . 1 76 76 SER H H 1 8.847 0.00 . . . . . . . 60 SER HN . 52173 1 403 . 1 . 1 76 76 SER HA H 1 4.273 0.00 . . . . . . . 60 SER HA . 52173 1 404 . 1 . 1 76 76 SER CA C 13 56.042 0.02 . . . . . . . 60 SER CA . 52173 1 405 . 1 . 1 76 76 SER CB C 13 61.642 0.01 . . . . . . . 60 SER CB . 52173 1 406 . 1 . 1 76 76 SER N N 15 115.576 0.01 . . . . . . . 60 SER N . 52173 1 407 . 1 . 1 77 77 LEU H H 1 8.958 0.00 . . . . . . . 61 LEU HN . 52173 1 408 . 1 . 1 77 77 LEU HA H 1 4.595 0.00 . . . . . . . 61 LEU HA . 52173 1 409 . 1 . 1 77 77 LEU HB2 H 1 1.420 0.00 . . . . . . . 61 LEU HB# . 52173 1 410 . 1 . 1 77 77 LEU HB3 H 1 1.420 0.00 . . . . . . . 61 LEU HB# . 52173 1 411 . 1 . 1 77 77 LEU CA C 13 52.166 0.00 . . . . . . . 61 LEU CA . 52173 1 412 . 1 . 1 77 77 LEU CB C 13 39.056 0.01 . . . . . . . 61 LEU CB . 52173 1 413 . 1 . 1 77 77 LEU N N 15 125.675 0.01 . . . . . . . 61 LEU N . 52173 1 414 . 1 . 1 78 78 GLY H H 1 9.081 0.00 . . . . . . . 62 GLY HN . 52173 1 415 . 1 . 1 78 78 GLY HA2 H 1 3.555 0.00 . . . . . . . 62 GLY HA2 . 52173 1 416 . 1 . 1 78 78 GLY HA3 H 1 4.006 0.00 . . . . . . . 62 GLY HA3 . 52173 1 417 . 1 . 1 78 78 GLY CA C 13 43.415 0.01 . . . . . . . 62 GLY CA . 52173 1 418 . 1 . 1 78 78 GLY N N 15 108.089 0.02 . . . . . . . 62 GLY N . 52173 1 419 . 1 . 1 79 79 TYR H H 1 7.394 0.00 . . . . . . . 63 TYR HN . 52173 1 420 . 1 . 1 79 79 TYR HA H 1 5.179 0.00 . . . . . . . 63 TYR HA . 52173 1 421 . 1 . 1 79 79 TYR HB2 H 1 3.139 0.00 . . . . . . . 63 TYR HB# . 52173 1 422 . 1 . 1 79 79 TYR HB3 H 1 3.139 0.00 . . . . . . . 63 TYR HB# . 52173 1 423 . 1 . 1 79 79 TYR CA C 13 52.545 0.00 . . . . . . . 63 TYR CA . 52173 1 424 . 1 . 1 79 79 TYR CB C 13 37.958 0.00 . . . . . . . 63 TYR CB . 52173 1 425 . 1 . 1 79 79 TYR N N 15 113.778 0.02 . . . . . . . 63 TYR N . 52173 1 426 . 1 . 1 80 80 GLY H H 1 8.605 0.00 . . . . . . . 64 GLY HN . 52173 1 427 . 1 . 1 80 80 GLY HA2 H 1 3.622 0.00 . . . . . . . 64 GLY HA2 . 52173 1 428 . 1 . 1 80 80 GLY HA3 H 1 4.257 0.00 . . . . . . . 64 GLY HA3 . 52173 1 429 . 1 . 1 80 80 GLY CA C 13 42.304 0.01 . . . . . . . 64 GLY CA . 52173 1 430 . 1 . 1 80 80 GLY N N 15 105.019 0.02 . . . . . . . 64 GLY N . 52173 1 431 . 1 . 1 81 81 PHE H H 1 8.709 0.00 . . . . . . . 65 PHE HN . 52173 1 432 . 1 . 1 81 81 PHE HA H 1 5.546 0.00 . . . . . . . 65 PHE HA . 52173 1 433 . 1 . 1 81 81 PHE HB2 H 1 3.162 0.00 . . . . . . . 65 PHE HB2 . 52173 1 434 . 1 . 1 81 81 PHE HB3 H 1 2.441 0.00 . . . . . . . 65 PHE HB3 . 52173 1 435 . 1 . 1 81 81 PHE CA C 13 53.330 0.01 . . . . . . . 65 PHE CA . 52173 1 436 . 1 . 1 81 81 PHE CB C 13 39.977 0.01 . . . . . . . 65 PHE CB . 52173 1 437 . 1 . 1 81 81 PHE N N 15 116.496 0.01 . . . . . . . 65 PHE N . 52173 1 438 . 1 . 1 82 82 VAL H H 1 8.567 0.00 . . . . . . . 66 VAL HN . 52173 1 439 . 1 . 1 82 82 VAL HA H 1 4.250 0.00 . . . . . . . 66 VAL HA . 52173 1 440 . 1 . 1 82 82 VAL HB H 1 1.150 0.00 . . . . . . . 66 VAL HB . 52173 1 441 . 1 . 1 82 82 VAL HG11 H 1 -0.176 0.00 . . . . . . . 66 VAL HG1# . 52173 1 442 . 1 . 1 82 82 VAL HG12 H 1 -0.176 0.00 . . . . . . . 66 VAL HG1# . 52173 1 443 . 1 . 1 82 82 VAL HG13 H 1 -0.176 0.00 . . . . . . . 66 VAL HG1# . 52173 1 444 . 1 . 1 82 82 VAL HG21 H 1 0.284 0.00 . . . . . . . 66 VAL HG2# . 52173 1 445 . 1 . 1 82 82 VAL HG22 H 1 0.284 0.00 . . . . . . . 66 VAL HG2# . 52173 1 446 . 1 . 1 82 82 VAL HG23 H 1 0.284 0.00 . . . . . . . 66 VAL HG2# . 52173 1 447 . 1 . 1 82 82 VAL CA C 13 58.661 0.02 . . . . . . . 66 VAL CA . 52173 1 448 . 1 . 1 82 82 VAL CB C 13 32.875 0.02 . . . . . . . 66 VAL CB . 52173 1 449 . 1 . 1 82 82 VAL N N 15 122.838 0.03 . . . . . . . 66 VAL N . 52173 1 450 . 1 . 1 83 83 ASN H H 1 8.735 0.00 . . . . . . . 67 ASN HN . 52173 1 451 . 1 . 1 83 83 ASN HA H 1 5.781 0.00 . . . . . . . 67 ASN HA . 52173 1 452 . 1 . 1 83 83 ASN HB2 H 1 2.650 0.00 . . . . . . . 67 ASN HB# . 52173 1 453 . 1 . 1 83 83 ASN HB3 H 1 2.650 0.00 . . . . . . . 67 ASN HB# . 52173 1 454 . 1 . 1 83 83 ASN HD21 H 1 7.651 0.02 . . . . . . . 67 ASN HD21 . 52173 1 455 . 1 . 1 83 83 ASN HD22 H 1 6.457 0.01 . . . . . . . 67 ASN HD22 . 52173 1 456 . 1 . 1 83 83 ASN CA C 13 48.653 0.00 . . . . . . . 67 ASN CA . 52173 1 457 . 1 . 1 83 83 ASN CB C 13 37.523 0.08 . . . . . . . 67 ASN CB . 52173 1 458 . 1 . 1 83 83 ASN N N 15 125.230 0.01 . . . . . . . 67 ASN N . 52173 1 459 . 1 . 1 83 83 ASN ND2 N 15 112.523 0.03 . . . . . . . 67 ASN ND2 . 52173 1 460 . 1 . 1 84 84 TYR H H 1 8.567 0.00 . . . . . . . 68 TYR HN . 52173 1 461 . 1 . 1 84 84 TYR HA H 1 4.493 0.00 . . . . . . . 68 TYR HA . 52173 1 462 . 1 . 1 84 84 TYR CA C 13 58.115 0.01 . . . . . . . 68 TYR CA . 52173 1 463 . 1 . 1 84 84 TYR CB C 13 37.924 0.04 . . . . . . . 68 TYR CB . 52173 1 464 . 1 . 1 84 84 TYR N N 15 125.825 0.01 . . . . . . . 68 TYR N . 52173 1 465 . 1 . 1 85 85 VAL H H 1 7.745 0.00 . . . . . . . 69 VAL HN . 52173 1 466 . 1 . 1 85 85 VAL HA H 1 3.718 0.00 . . . . . . . 69 VAL HA . 52173 1 467 . 1 . 1 85 85 VAL HB H 1 2.224 0.00 . . . . . . . 69 VAL HB . 52173 1 468 . 1 . 1 85 85 VAL HG11 H 1 0.912 0.00 . . . . . . . 69 VAL HG1# . 52173 1 469 . 1 . 1 85 85 VAL HG12 H 1 0.912 0.00 . . . . . . . 69 VAL HG1# . 52173 1 470 . 1 . 1 85 85 VAL HG13 H 1 0.912 0.00 . . . . . . . 69 VAL HG1# . 52173 1 471 . 1 . 1 85 85 VAL HG21 H 1 0.912 0.00 . . . . . . . 69 VAL HG2# . 52173 1 472 . 1 . 1 85 85 VAL HG22 H 1 0.912 0.00 . . . . . . . 69 VAL HG2# . 52173 1 473 . 1 . 1 85 85 VAL HG23 H 1 0.912 0.00 . . . . . . . 69 VAL HG2# . 52173 1 474 . 1 . 1 85 85 VAL CA C 13 63.826 0.01 . . . . . . . 69 VAL CA . 52173 1 475 . 1 . 1 85 85 VAL CB C 13 29.050 0.03 . . . . . . . 69 VAL CB . 52173 1 476 . 1 . 1 85 85 VAL N N 15 118.278 0.02 . . . . . . . 69 VAL N . 52173 1 477 . 1 . 1 86 86 THR H H 1 8.931 0.00 . . . . . . . 70 THR HN . 52173 1 478 . 1 . 1 86 86 THR HA H 1 4.777 0.00 . . . . . . . 70 THR HA . 52173 1 479 . 1 . 1 86 86 THR HB H 1 4.348 0.00 . . . . . . . 70 THR HB . 52173 1 480 . 1 . 1 86 86 THR HG21 H 1 1.219 0.00 . . . . . . . 70 THR HG2 . 52173 1 481 . 1 . 1 86 86 THR HG22 H 1 1.219 0.00 . . . . . . . 70 THR HG2 . 52173 1 482 . 1 . 1 86 86 THR HG23 H 1 1.219 0.00 . . . . . . . 70 THR HG2 . 52173 1 483 . 1 . 1 86 86 THR CA C 13 56.815 0.00 . . . . . . . 70 THR CA . 52173 1 484 . 1 . 1 86 86 THR CB C 13 68.888 0.01 . . . . . . . 70 THR CB . 52173 1 485 . 1 . 1 86 86 THR N N 15 109.610 0.01 . . . . . . . 70 THR N . 52173 1 486 . 1 . 1 87 87 ALA H H 1 8.763 0.00 . . . . . . . 71 ALA HN . 52173 1 487 . 1 . 1 87 87 ALA HA H 1 3.994 0.00 . . . . . . . 71 ALA HA . 52173 1 488 . 1 . 1 87 87 ALA HB1 H 1 1.296 0.00 . . . . . . . 71 ALA HB# . 52173 1 489 . 1 . 1 87 87 ALA HB2 H 1 1.296 0.00 . . . . . . . 71 ALA HB# . 52173 1 490 . 1 . 1 87 87 ALA HB3 H 1 1.296 0.00 . . . . . . . 71 ALA HB# . 52173 1 491 . 1 . 1 87 87 ALA CA C 13 52.233 0.15 . . . . . . . 71 ALA CA . 52173 1 492 . 1 . 1 87 87 ALA CB C 13 15.474 0.00 . . . . . . . 71 ALA CB . 52173 1 493 . 1 . 1 87 87 ALA N N 15 126.791 0.01 . . . . . . . 71 ALA N . 52173 1 494 . 1 . 1 88 88 LYS H H 1 8.359 0.00 . . . . . . . 72 LYS HN . 52173 1 495 . 1 . 1 88 88 LYS HA H 1 4.004 0.00 . . . . . . . 72 LYS HA . 52173 1 496 . 1 . 1 88 88 LYS CA C 13 56.221 0.02 . . . . . . . 72 LYS CA . 52173 1 497 . 1 . 1 88 88 LYS CB C 13 29.084 0.01 . . . . . . . 72 LYS CB . 52173 1 498 . 1 . 1 88 88 LYS N N 15 118.725 0.02 . . . . . . . 72 LYS N . 52173 1 499 . 1 . 1 89 89 ASP H H 1 7.295 0.00 . . . . . . . 73 ASP HN . 52173 1 500 . 1 . 1 89 89 ASP HA H 1 4.116 0.00 . . . . . . . 73 ASP HA . 52173 1 501 . 1 . 1 89 89 ASP HB2 H 1 2.564 0.00 . . . . . . . 73 ASP HB# . 52173 1 502 . 1 . 1 89 89 ASP HB3 H 1 2.564 0.00 . . . . . . . 73 ASP HB# . 52173 1 503 . 1 . 1 89 89 ASP CA C 13 54.326 0.02 . . . . . . . 73 ASP CA . 52173 1 504 . 1 . 1 89 89 ASP CB C 13 36.895 0.00 . . . . . . . 73 ASP CB . 52173 1 505 . 1 . 1 89 89 ASP N N 15 119.887 0.00 . . . . . . . 73 ASP N . 52173 1 506 . 1 . 1 90 90 ALA H H 1 6.968 0.00 . . . . . . . 74 ALA HN . 52173 1 507 . 1 . 1 90 90 ALA HA H 1 3.665 0.00 . . . . . . . 74 ALA HA . 52173 1 508 . 1 . 1 90 90 ALA HB1 H 1 1.660 0.00 . . . . . . . 74 ALA HB# . 52173 1 509 . 1 . 1 90 90 ALA HB2 H 1 1.660 0.00 . . . . . . . 74 ALA HB# . 52173 1 510 . 1 . 1 90 90 ALA HB3 H 1 1.660 0.00 . . . . . . . 74 ALA HB# . 52173 1 511 . 1 . 1 90 90 ALA CA C 13 52.765 0.01 . . . . . . . 74 ALA CA . 52173 1 512 . 1 . 1 90 90 ALA CB C 13 15.410 0.00 . . . . . . . 74 ALA CB . 52173 1 513 . 1 . 1 90 90 ALA N N 15 122.135 0.00 . . . . . . . 74 ALA N . 52173 1 514 . 1 . 1 91 91 GLU H H 1 7.669 0.00 . . . . . . . 75 GLU HN . 52173 1 515 . 1 . 1 91 91 GLU HA H 1 3.822 0.00 . . . . . . . 75 GLU HA . 52173 1 516 . 1 . 1 91 91 GLU HB2 H 1 2.105 0.00 . . . . . . . 75 GLU HB# . 52173 1 517 . 1 . 1 91 91 GLU HB3 H 1 2.105 0.00 . . . . . . . 75 GLU HB# . 52173 1 518 . 1 . 1 91 91 GLU CA C 13 56.195 0.00 . . . . . . . 75 GLU CA . 52173 1 519 . 1 . 1 91 91 GLU CB C 13 26.741 0.31 . . . . . . . 75 GLU CB . 52173 1 520 . 1 . 1 91 91 GLU N N 15 116.702 0.01 . . . . . . . 75 GLU N . 52173 1 521 . 1 . 1 92 92 ARG H H 1 7.656 0.00 . . . . . . . 76 ARG HN . 52173 1 522 . 1 . 1 92 92 ARG HA H 1 3.984 0.00 . . . . . . . 76 ARG HA . 52173 1 523 . 1 . 1 92 92 ARG HB2 H 1 1.732 0.00 . . . . . . . 76 ARG HB# . 52173 1 524 . 1 . 1 92 92 ARG HB3 H 1 1.732 0.00 . . . . . . . 76 ARG HB# . 52173 1 525 . 1 . 1 92 92 ARG CA C 13 56.755 0.12 . . . . . . . 76 ARG CA . 52173 1 526 . 1 . 1 92 92 ARG CB C 13 27.215 0.01 . . . . . . . 76 ARG CB . 52173 1 527 . 1 . 1 92 92 ARG N N 15 119.184 0.01 . . . . . . . 76 ARG N . 52173 1 528 . 1 . 1 93 93 ALA H H 1 8.475 0.00 . . . . . . . 77 ALA HN . 52173 1 529 . 1 . 1 93 93 ALA HA H 1 3.741 0.00 . . . . . . . 77 ALA HA . 52173 1 530 . 1 . 1 93 93 ALA HB1 H 1 1.582 0.00 . . . . . . . 77 ALA HB# . 52173 1 531 . 1 . 1 93 93 ALA HB2 H 1 1.582 0.00 . . . . . . . 77 ALA HB# . 52173 1 532 . 1 . 1 93 93 ALA HB3 H 1 1.582 0.00 . . . . . . . 77 ALA HB# . 52173 1 533 . 1 . 1 93 93 ALA CA C 13 53.296 0.02 . . . . . . . 77 ALA CA . 52173 1 534 . 1 . 1 93 93 ALA CB C 13 16.466 0.00 . . . . . . . 77 ALA CB . 52173 1 535 . 1 . 1 93 93 ALA N N 15 124.800 0.01 . . . . . . . 77 ALA N . 52173 1 536 . 1 . 1 94 94 ILE H H 1 7.781 0.01 . . . . . . . 78 ILE HN . 52173 1 537 . 1 . 1 94 94 ILE HA H 1 3.231 0.00 . . . . . . . 78 ILE HA . 52173 1 538 . 1 . 1 94 94 ILE CA C 13 63.803 0.00 . . . . . . . 78 ILE CA . 52173 1 539 . 1 . 1 94 94 ILE CB C 13 35.258 0.11 . . . . . . . 78 ILE CB . 52173 1 540 . 1 . 1 94 94 ILE N N 15 119.158 0.03 . . . . . . . 78 ILE N . 52173 1 541 . 1 . 1 95 95 ASN H H 1 7.640 0.00 . . . . . . . 79 ASN HN . 52173 1 542 . 1 . 1 95 95 ASN HA H 1 4.379 0.00 . . . . . . . 79 ASN HA . 52173 1 543 . 1 . 1 95 95 ASN HB2 H 1 2.762 0.00 . . . . . . . 79 ASN HB# . 52173 1 544 . 1 . 1 95 95 ASN HB3 H 1 2.762 0.00 . . . . . . . 79 ASN HB# . 52173 1 545 . 1 . 1 95 95 ASN HD21 H 1 7.027 0.00 . . . . . . . 79 ASN HD21 . 52173 1 546 . 1 . 1 95 95 ASN HD22 H 1 7.486 0.00 . . . . . . . 79 ASN HD22 . 52173 1 547 . 1 . 1 95 95 ASN CA C 13 53.192 0.00 . . . . . . . 79 ASN CA . 52173 1 548 . 1 . 1 95 95 ASN CB C 13 36.109 0.07 . . . . . . . 79 ASN CB . 52173 1 549 . 1 . 1 95 95 ASN N N 15 114.595 0.00 . . . . . . . 79 ASN N . 52173 1 550 . 1 . 1 95 95 ASN ND2 N 15 112.724 0.01 . . . . . . . 79 ASN ND2 . 52173 1 551 . 1 . 1 96 96 THR H H 1 8.088 0.00 . . . . . . . 80 THR HN . 52173 1 552 . 1 . 1 96 96 THR HA H 1 4.200 0.00 . . . . . . . 80 THR HA . 52173 1 553 . 1 . 1 96 96 THR HB H 1 3.828 0.00 . . . . . . . 80 THR HB . 52173 1 554 . 1 . 1 96 96 THR HG21 H 1 1.071 0.00 . . . . . . . 80 THR QG2 . 52173 1 555 . 1 . 1 96 96 THR HG22 H 1 1.071 0.00 . . . . . . . 80 THR QG2 . 52173 1 556 . 1 . 1 96 96 THR HG23 H 1 1.071 0.00 . . . . . . . 80 THR QG2 . 52173 1 557 . 1 . 1 96 96 THR CA C 13 62.315 0.01 . . . . . . . 80 THR CA . 52173 1 558 . 1 . 1 96 96 THR CB C 13 67.833 0.01 . . . . . . . 80 THR CB . 52173 1 559 . 1 . 1 96 96 THR N N 15 112.071 0.02 . . . . . . . 80 THR N . 52173 1 560 . 1 . 1 97 97 LEU H H 1 8.573 0.01 . . . . . . . 81 LEU HN . 52173 1 561 . 1 . 1 97 97 LEU HA H 1 4.345 0.00 . . . . . . . 81 LEU HA . 52173 1 562 . 1 . 1 97 97 LEU HB2 H 1 1.751 0.00 . . . . . . . 81 LEU HB# . 52173 1 563 . 1 . 1 97 97 LEU HB3 H 1 1.751 0.00 . . . . . . . 81 LEU HB# . 52173 1 564 . 1 . 1 97 97 LEU CA C 13 52.734 0.12 . . . . . . . 81 LEU CA . 52173 1 565 . 1 . 1 97 97 LEU CB C 13 39.656 0.20 . . . . . . . 81 LEU CB . 52173 1 566 . 1 . 1 97 97 LEU N N 15 119.173 0.02 . . . . . . . 81 LEU N . 52173 1 567 . 1 . 1 98 98 ASN H H 1 7.381 0.00 . . . . . . . 82 ASN HN . 52173 1 568 . 1 . 1 98 98 ASN HA H 1 4.326 0.00 . . . . . . . 82 ASN HA . 52173 1 569 . 1 . 1 98 98 ASN HB2 H 1 3.098 0.00 . . . . . . . 82 ASN HB# . 52173 1 570 . 1 . 1 98 98 ASN HB3 H 1 3.098 0.00 . . . . . . . 82 ASN HB# . 52173 1 571 . 1 . 1 98 98 ASN HD21 H 1 7.762 0.02 . . . . . . . 82 ASN HD21 . 52173 1 572 . 1 . 1 98 98 ASN HD22 H 1 6.990 0.00 . . . . . . . 82 ASN HD22 . 52173 1 573 . 1 . 1 98 98 ASN CA C 13 54.032 0.01 . . . . . . . 82 ASN CA . 52173 1 574 . 1 . 1 98 98 ASN CB C 13 36.648 0.01 . . . . . . . 82 ASN CB . 52173 1 575 . 1 . 1 98 98 ASN N N 15 114.839 0.03 . . . . . . . 82 ASN N . 52173 1 576 . 1 . 1 98 98 ASN ND2 N 15 114.698 0.05 . . . . . . . 82 ASN ND2 . 52173 1 577 . 1 . 1 99 99 GLY H H 1 8.438 0.01 . . . . . . . 83 GLY HN . 52173 1 578 . 1 . 1 99 99 GLY HA2 H 1 4.105 0.00 . . . . . . . 83 GLY QA . 52173 1 579 . 1 . 1 99 99 GLY HA3 H 1 4.105 0.00 . . . . . . . 83 GLY QA . 52173 1 580 . 1 . 1 99 99 GLY CA C 13 42.981 0.00 . . . . . . . 83 GLY CA . 52173 1 581 . 1 . 1 99 99 GLY N N 15 116.397 0.00 . . . . . . . 83 GLY N . 52173 1 582 . 1 . 1 100 100 LEU H H 1 7.401 0.00 . . . . . . . 84 LEU HN . 52173 1 583 . 1 . 1 100 100 LEU HA H 1 3.942 0.00 . . . . . . . 84 LEU HA . 52173 1 584 . 1 . 1 100 100 LEU CA C 13 53.124 0.13 . . . . . . . 84 LEU CA . 52173 1 585 . 1 . 1 100 100 LEU CB C 13 40.511 0.00 . . . . . . . 84 LEU CB . 52173 1 586 . 1 . 1 100 100 LEU N N 15 123.416 0.00 . . . . . . . 84 LEU N . 52173 1 587 . 1 . 1 101 101 ARG H H 1 8.171 0.00 . . . . . . . 85 ARG HN . 52173 1 588 . 1 . 1 101 101 ARG HA H 1 4.888 0.00 . . . . . . . 85 ARG HA . 52173 1 589 . 1 . 1 101 101 ARG HB2 H 1 1.661 0.00 . . . . . . . 85 ARG HB# . 52173 1 590 . 1 . 1 101 101 ARG HB3 H 1 1.661 0.00 . . . . . . . 85 ARG HB# . 52173 1 591 . 1 . 1 101 101 ARG CA C 13 52.447 0.02 . . . . . . . 85 ARG CA . 52173 1 592 . 1 . 1 101 101 ARG CB C 13 27.254 0.00 . . . . . . . 85 ARG CB . 52173 1 593 . 1 . 1 101 101 ARG N N 15 125.890 0.02 . . . . . . . 85 ARG N . 52173 1 594 . 1 . 1 102 102 LEU H H 1 8.571 0.00 . . . . . . . 86 LEU HN . 52173 1 595 . 1 . 1 102 102 LEU HA H 1 4.510 0.00 . . . . . . . 86 LEU HA . 52173 1 596 . 1 . 1 102 102 LEU HB2 H 1 1.389 0.00 . . . . . . . 86 LEU HB# . 52173 1 597 . 1 . 1 102 102 LEU HB3 H 1 1.389 0.00 . . . . . . . 86 LEU HB# . 52173 1 598 . 1 . 1 102 102 LEU HG H 1 1.389 0.00 . . . . . . . 86 LEU HG . 52173 1 599 . 1 . 1 102 102 LEU CA C 13 50.927 0.01 . . . . . . . 86 LEU CA . 52173 1 600 . 1 . 1 102 102 LEU CB C 13 41.948 0.00 . . . . . . . 86 LEU CB . 52173 1 601 . 1 . 1 102 102 LEU N N 15 128.498 0.01 . . . . . . . 86 LEU N . 52173 1 602 . 1 . 1 103 103 GLN H H 1 9.037 0.00 . . . . . . . 87 GLN HN . 52173 1 603 . 1 . 1 103 103 GLN HA H 1 3.721 0.00 . . . . . . . 87 GLN HA . 52173 1 604 . 1 . 1 103 103 GLN HB2 H 1 2.235 0.00 . . . . . . . 87 GLN HB# . 52173 1 605 . 1 . 1 103 103 GLN HB3 H 1 2.235 0.00 . . . . . . . 87 GLN HB# . 52173 1 606 . 1 . 1 103 103 GLN HE21 H 1 7.532 0.00 . . . . . . . 87 GLN HE21 . 52173 1 607 . 1 . 1 103 103 GLN HE22 H 1 7.131 0.00 . . . . . . . 87 GLN HE22 . 52173 1 608 . 1 . 1 103 103 GLN CA C 13 55.016 0.00 . . . . . . . 87 GLN CA . 52173 1 609 . 1 . 1 103 103 GLN CB C 13 23.837 0.01 . . . . . . . 87 GLN CB . 52173 1 610 . 1 . 1 103 103 GLN N N 15 120.975 0.01 . . . . . . . 87 GLN N . 52173 1 611 . 1 . 1 103 103 GLN NE2 N 15 112.831 0.01 . . . . . . . 87 GLN NE2 . 52173 1 612 . 1 . 1 104 104 SER H H 1 8.237 0.00 . . . . . . . 88 SER HN . 52173 1 613 . 1 . 1 104 104 SER HA H 1 4.170 0.00 . . . . . . . 88 SER HA . 52173 1 614 . 1 . 1 104 104 SER CA C 13 56.907 0.02 . . . . . . . 88 SER CA . 52173 1 615 . 1 . 1 104 104 SER CB C 13 60.661 0.02 . . . . . . . 88 SER CB . 52173 1 616 . 1 . 1 104 104 SER N N 15 112.417 0.06 . . . . . . . 88 SER N . 52173 1 617 . 1 . 1 105 105 LYS H H 1 8.065 0.00 . . . . . . . 89 LYS HN . 52173 1 618 . 1 . 1 105 105 LYS HA H 1 4.538 0.00 . . . . . . . 89 LYS HA . 52173 1 619 . 1 . 1 105 105 LYS HB2 H 1 1.895 0.01 . . . . . . . 89 LYS HB# . 52173 1 620 . 1 . 1 105 105 LYS HB3 H 1 1.895 0.01 . . . . . . . 89 LYS HB# . 52173 1 621 . 1 . 1 105 105 LYS CA C 13 51.571 0.00 . . . . . . . 89 LYS CA . 52173 1 622 . 1 . 1 105 105 LYS CB C 13 31.619 0.00 . . . . . . . 89 LYS CB . 52173 1 623 . 1 . 1 105 105 LYS N N 15 122.140 0.03 . . . . . . . 89 LYS N . 52173 1 624 . 1 . 1 106 106 THR H H 1 8.055 0.00 . . . . . . . 90 THR HN . 52173 1 625 . 1 . 1 106 106 THR HA H 1 4.606 0.00 . . . . . . . 90 THR HA . 52173 1 626 . 1 . 1 106 106 THR HB H 1 3.798 0.00 . . . . . . . 90 THR HB . 52173 1 627 . 1 . 1 106 106 THR HG21 H 1 0.995 0.00 . . . . . . . 90 THR QG2 . 52173 1 628 . 1 . 1 106 106 THR HG22 H 1 0.995 0.00 . . . . . . . 90 THR QG2 . 52173 1 629 . 1 . 1 106 106 THR HG23 H 1 0.995 0.00 . . . . . . . 90 THR QG2 . 52173 1 630 . 1 . 1 106 106 THR CA C 13 58.641 0.00 . . . . . . . 90 THR CA . 52173 1 631 . 1 . 1 106 106 THR CB C 13 66.817 0.00 . . . . . . . 90 THR CB . 52173 1 632 . 1 . 1 106 106 THR N N 15 117.417 0.01 . . . . . . . 90 THR N . 52173 1 633 . 1 . 1 107 107 ILE H H 1 8.496 0.00 . . . . . . . 91 ILE HN . 52173 1 634 . 1 . 1 107 107 ILE HA H 1 4.749 0.00 . . . . . . . 91 ILE HA . 52173 1 635 . 1 . 1 107 107 ILE CA C 13 59.185 0.02 . . . . . . . 91 ILE CA . 52173 1 636 . 1 . 1 107 107 ILE CB C 13 36.367 0.00 . . . . . . . 91 ILE CB . 52173 1 637 . 1 . 1 107 107 ILE N N 15 121.204 0.02 . . . . . . . 91 ILE N . 52173 1 638 . 1 . 1 108 108 LYS H H 1 8.264 0.00 . . . . . . . 92 LYS HN . 52173 1 639 . 1 . 1 108 108 LYS HA H 1 5.220 0.00 . . . . . . . 92 LYS HA . 52173 1 640 . 1 . 1 108 108 LYS CA C 13 51.415 0.11 . . . . . . . 92 LYS CA . 52173 1 641 . 1 . 1 108 108 LYS CB C 13 34.138 0.01 . . . . . . . 92 LYS CB . 52173 1 642 . 1 . 1 108 108 LYS N N 15 123.412 0.01 . . . . . . . 92 LYS N . 52173 1 643 . 1 . 1 109 109 VAL H H 1 8.736 0.01 . . . . . . . 93 VAL HN . 52173 1 644 . 1 . 1 109 109 VAL HA H 1 4.703 0.00 . . . . . . . 93 VAL HA . 52173 1 645 . 1 . 1 109 109 VAL HB H 1 1.763 0.00 . . . . . . . 93 VAL HB . 52173 1 646 . 1 . 1 109 109 VAL HG11 H 1 0.923 0.00 . . . . . . . 93 VAL HG1# . 52173 1 647 . 1 . 1 109 109 VAL HG12 H 1 0.923 0.00 . . . . . . . 93 VAL HG1# . 52173 1 648 . 1 . 1 109 109 VAL HG13 H 1 0.923 0.00 . . . . . . . 93 VAL HG1# . 52173 1 649 . 1 . 1 109 109 VAL HG21 H 1 0.923 0.00 . . . . . . . 93 VAL HG2# . 52173 1 650 . 1 . 1 109 109 VAL HG22 H 1 0.923 0.00 . . . . . . . 93 VAL HG2# . 52173 1 651 . 1 . 1 109 109 VAL HG23 H 1 0.923 0.00 . . . . . . . 93 VAL HG2# . 52173 1 652 . 1 . 1 109 109 VAL CA C 13 58.685 0.01 . . . . . . . 93 VAL CA . 52173 1 653 . 1 . 1 109 109 VAL CB C 13 31.932 0.01 . . . . . . . 93 VAL CB . 52173 1 654 . 1 . 1 109 109 VAL N N 15 126.800 0.01 . . . . . . . 93 VAL N . 52173 1 655 . 1 . 1 110 110 SER H H 1 8.534 0.00 . . . . . . . 94 SER HN . 52173 1 656 . 1 . 1 110 110 SER HA H 1 4.532 0.00 . . . . . . . 94 SER HA . 52173 1 657 . 1 . 1 110 110 SER HB2 H 1 3.743 0.00 . . . . . . . 94 SER HB# . 52173 1 658 . 1 . 1 110 110 SER HB3 H 1 3.743 0.00 . . . . . . . 94 SER HB# . 52173 1 659 . 1 . 1 110 110 SER CA C 13 54.029 0.00 . . . . . . . 94 SER CA . 52173 1 660 . 1 . 1 110 110 SER CB C 13 63.171 0.02 . . . . . . . 94 SER CB . 52173 1 661 . 1 . 1 110 110 SER N N 15 118.950 0.01 . . . . . . . 94 SER N . 52173 1 662 . 1 . 1 111 111 TYR H H 1 8.379 0.00 . . . . . . . 95 TYR HN . 52173 1 663 . 1 . 1 111 111 TYR HA H 1 4.664 0.00 . . . . . . . 95 TYR HA . 52173 1 664 . 1 . 1 111 111 TYR CA C 13 58.291 0.02 . . . . . . . 95 TYR CA . 52173 1 665 . 1 . 1 111 111 TYR CB C 13 35.733 0.00 . . . . . . . 95 TYR CB . 52173 1 666 . 1 . 1 111 111 TYR N N 15 119.619 0.03 . . . . . . . 95 TYR N . 52173 1 667 . 1 . 1 112 112 ALA H H 1 8.700 0.00 . . . . . . . 96 ALA HN . 52173 1 668 . 1 . 1 112 112 ALA HA H 1 4.221 0.00 . . . . . . . 96 ALA HA . 52173 1 669 . 1 . 1 112 112 ALA HB1 H 1 1.315 0.00 . . . . . . . 96 ALA HB# . 52173 1 670 . 1 . 1 112 112 ALA HB2 H 1 1.315 0.00 . . . . . . . 96 ALA HB# . 52173 1 671 . 1 . 1 112 112 ALA HB3 H 1 1.315 0.00 . . . . . . . 96 ALA HB# . 52173 1 672 . 1 . 1 112 112 ALA CA C 13 50.121 0.03 . . . . . . . 96 ALA CA . 52173 1 673 . 1 . 1 112 112 ALA CB C 13 16.628 0.01 . . . . . . . 96 ALA CB . 52173 1 674 . 1 . 1 112 112 ALA N N 15 125.193 0.01 . . . . . . . 96 ALA N . 52173 1 675 . 1 . 1 113 113 ARG H H 1 8.727 0.00 . . . . . . . 97 ARG HN . 52173 1 676 . 1 . 1 113 113 ARG HA H 1 4.608 0.00 . . . . . . . 97 ARG HA . 52173 1 677 . 1 . 1 113 113 ARG HB2 H 1 1.670 0.00 . . . . . . . 97 ARG HB# . 52173 1 678 . 1 . 1 113 113 ARG HB3 H 1 1.670 0.00 . . . . . . . 97 ARG HB# . 52173 1 679 . 1 . 1 113 113 ARG HG2 H 1 1.670 0.00 . . . . . . . 97 ARG HG# . 52173 1 680 . 1 . 1 113 113 ARG HG3 H 1 1.670 0.00 . . . . . . . 97 ARG HG# . 52173 1 681 . 1 . 1 113 113 ARG HD2 H 1 3.129 0.00 . . . . . . . 97 ARG QD . 52173 1 682 . 1 . 1 113 113 ARG HD3 H 1 3.129 0.00 . . . . . . . 97 ARG QD . 52173 1 683 . 1 . 1 113 113 ARG CA C 13 51.004 0.00 . . . . . . . 97 ARG CA . 52173 1 684 . 1 . 1 113 113 ARG CB C 13 27.713 0.00 . . . . . . . 97 ARG CB . 52173 1 685 . 1 . 1 113 113 ARG N N 15 121.121 0.01 . . . . . . . 97 ARG N . 52173 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 52173 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'NH3 lysine side-chain chemical shift' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 4 '2D 1H-15N HISQC' . . . 52173 2 6 '2D H2CN' . . . 52173 2 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 . . 52173 2 2 $software_2 . . 52173 2 3 $software_3 . . 52173 2 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 66 66 LYS HE2 H 1 2.690 0.00 . . . . . . . 50 LYS QE . 52173 2 2 . 1 . 1 66 66 LYS HE3 H 1 2.690 0.00 . . . . . . . 50 LYS QE . 52173 2 3 . 1 . 1 66 66 LYS NZ N 15 32.372 0.00 . . . . . . . 50 LYS NZ . 52173 2 4 . 1 . 1 71 71 LYS HE2 H 1 2.696 0.00 . . . . . . . 55 LYS QE . 52173 2 5 . 1 . 1 71 71 LYS HE3 H 1 2.696 0.00 . . . . . . . 55 LYS QE . 52173 2 6 . 1 . 1 71 71 LYS HZ1 H 1 7.328 0.00 . . . . . . . 55 LYS QZ . 52173 2 7 . 1 . 1 71 71 LYS HZ2 H 1 7.328 0.00 . . . . . . . 55 LYS QZ . 52173 2 8 . 1 . 1 71 71 LYS HZ3 H 1 7.328 0.00 . . . . . . . 55 LYS QZ . 52173 2 9 . 1 . 1 71 71 LYS NZ N 15 32.495 0.00 . . . . . . . 55 LYS NZ . 52173 2 10 . 1 . 1 88 88 LYS HE2 H 1 2.572 0.00 . . . . . . . 72 LYS HE2 . 52173 2 11 . 1 . 1 88 88 LYS HE3 H 1 2.669 0.00 . . . . . . . 72 LYS HE3 . 52173 2 12 . 1 . 1 88 88 LYS HZ1 H 1 7.338 0.04 . . . . . . . 72 LYS QZ . 52173 2 13 . 1 . 1 88 88 LYS HZ2 H 1 7.338 0.04 . . . . . . . 72 LYS QZ . 52173 2 14 . 1 . 1 88 88 LYS HZ3 H 1 7.338 0.04 . . . . . . . 72 LYS QZ . 52173 2 15 . 1 . 1 88 88 LYS NZ N 15 32.566 0.01 . . . . . . . 72 LYS NZ . 52173 2 16 . 1 . 1 105 105 LYS HE2 H 1 2.545 0.00 . . . . . . . 89 LYS HE2 . 52173 2 17 . 1 . 1 105 105 LYS HE3 H 1 2.638 0.00 . . . . . . . 89 LYS HE3 . 52173 2 18 . 1 . 1 105 105 LYS HZ1 H 1 7.319 0.00 . . . . . . . 89 LYS QZ . 52173 2 19 . 1 . 1 105 105 LYS HZ2 H 1 7.319 0.00 . . . . . . . 89 LYS QZ . 52173 2 20 . 1 . 1 105 105 LYS HZ3 H 1 7.319 0.00 . . . . . . . 89 LYS QZ . 52173 2 21 . 1 . 1 105 105 LYS NZ N 15 32.671 0.00 . . . . . . . 89 LYS NZ . 52173 2 22 . 1 . 1 108 108 LYS HE2 H 1 2.671 0.00 . . . . . . . 92 LYS QE . 52173 2 23 . 1 . 1 108 108 LYS HE3 H 1 2.671 0.00 . . . . . . . 92 LYS QE . 52173 2 24 . 1 . 1 108 108 LYS NZ N 15 32.539 0.00 . . . . . . . 92 LYS NZ . 52173 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 52173 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Lysine side-chain chemical shift' _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D (H2C)N(CC)H-TOCSY' . . . 52173 3 7 '2D H2CN' . . . 52173 3 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 . . 52173 3 2 $software_2 . . 52173 3 3 $software_3 . . 52173 3 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 66 66 LYS HG2 H 1 1.697 0.00 . . . . . . . 50 LYS QG . 52173 3 2 . 1 . 1 66 66 LYS HG3 H 1 1.697 0.00 . . . . . . . 50 LYS QG . 52173 3 3 . 1 . 1 66 66 LYS HD2 H 1 1.438 0.00 . . . . . . . 50 LYS QD . 52173 3 4 . 1 . 1 66 66 LYS HD3 H 1 1.438 0.00 . . . . . . . 50 LYS QD . 52173 3 5 . 1 . 1 66 66 LYS HE2 H 1 3.018 0.00 . . . . . . . 50 LYS QE . 52173 3 6 . 1 . 1 66 66 LYS HE3 H 1 3.018 0.00 . . . . . . . 50 LYS QE . 52173 3 7 . 1 . 1 66 66 LYS NZ N 15 32.701 0.00 . . . . . . . 50 LYS NZ . 52173 3 8 . 1 . 1 71 71 LYS HA H 1 4.185 0.00 . . . . . . . 55 LYS HA . 52173 3 9 . 1 . 1 71 71 LYS HB2 H 1 1.852 0.00 . . . . . . . 55 LYS HB2 . 52173 3 10 . 1 . 1 71 71 LYS HB3 H 1 1.906 0.00 . . . . . . . 55 LYS HB3 . 52173 3 11 . 1 . 1 71 71 LYS HG2 H 1 1.488 0.00 . . . . . . . 55 LYS QG . 52173 3 12 . 1 . 1 71 71 LYS HG3 H 1 1.488 0.00 . . . . . . . 55 LYS QG . 52173 3 13 . 1 . 1 71 71 LYS HD2 H 1 1.709 0.00 . . . . . . . 55 LYS QD . 52173 3 14 . 1 . 1 71 71 LYS HD3 H 1 1.709 0.00 . . . . . . . 55 LYS QD . 52173 3 15 . 1 . 1 71 71 LYS HE2 H 1 3.028 0.00 . . . . . . . 55 LYS QE . 52173 3 16 . 1 . 1 71 71 LYS HE3 H 1 3.028 0.00 . . . . . . . 55 LYS QE . 52173 3 17 . 1 . 1 71 71 LYS NZ N 15 32.841 0.00 . . . . . . . 55 LYS NZ . 52173 3 18 . 1 . 1 88 88 LYS HA H 1 4.148 0.00 . . . . . . . 72 LYS HA . 52173 3 19 . 1 . 1 88 88 LYS HB2 H 1 1.874 0.00 . . . . . . . 72 LYS HB2 . 52173 3 20 . 1 . 1 88 88 LYS HB3 H 1 1.781 0.00 . . . . . . . 72 LYS HB3 . 52173 3 21 . 1 . 1 88 88 LYS HG2 H 1 1.465 0.00 . . . . . . . 72 LYS HG2 . 52173 3 22 . 1 . 1 88 88 LYS HG3 H 1 1.332 0.00 . . . . . . . 72 LYS HG3 . 52173 3 23 . 1 . 1 88 88 LYS HD2 H 1 1.642 0.00 . . . . . . . 72 LYS HD2 . 52173 3 24 . 1 . 1 88 88 LYS HD3 H 1 1.717 0.00 . . . . . . . 72 LYS HD3 . 52173 3 25 . 1 . 1 88 88 LYS HE2 H 1 2.901 0.00 . . . . . . . 72 LYS HE2 . 52173 3 26 . 1 . 1 88 88 LYS HE3 H 1 3.003 0.00 . . . . . . . 72 LYS HE3 . 52173 3 27 . 1 . 1 88 88 LYS NZ N 15 32.932 0.00 . . . . . . . 72 LYS NZ . 52173 3 28 . 1 . 1 105 105 LYS HB2 H 1 1.971 0.00 . . . . . . . 89 LYS HB2 . 52173 3 29 . 1 . 1 105 105 LYS HB3 H 1 2.170 0.00 . . . . . . . 89 LYS HB3 . 52173 3 30 . 1 . 1 105 105 LYS HG2 H 1 1.344 0.00 . . . . . . . 89 LYS HG2 . 52173 3 31 . 1 . 1 105 105 LYS HG3 H 1 1.454 0.00 . . . . . . . 89 LYS HG3 . 52173 3 32 . 1 . 1 105 105 LYS HD2 H 1 1.633 0.00 . . . . . . . 89 LYS HD2 . 52173 3 33 . 1 . 1 105 105 LYS HD3 H 1 1.559 0.00 . . . . . . . 89 LYS HD3 . 52173 3 34 . 1 . 1 105 105 LYS HE2 H 1 2.906 0.00 . . . . . . . 89 LYS HE2 . 52173 3 35 . 1 . 1 105 105 LYS HE3 H 1 2.982 0.00 . . . . . . . 89 LYS HE3 . 52173 3 36 . 1 . 1 105 105 LYS NZ N 15 32.980 0.00 . . . . . . . 89 LYS NZ . 52173 3 37 . 1 . 1 108 108 LYS HA H 1 5.329 0.00 . . . . . . . 92 LYS HA . 52173 3 38 . 1 . 1 108 108 LYS HB2 H 1 1.458 0.00 . . . . . . . 92 LYS HB2 . 52173 3 39 . 1 . 1 108 108 LYS HB3 H 1 1.906 0.00 . . . . . . . 92 LYS HB3 . 52173 3 40 . 1 . 1 108 108 LYS HG2 H 1 1.430 0.00 . . . . . . . 92 LYS HG2 . 52173 3 41 . 1 . 1 108 108 LYS HG3 H 1 1.321 0.00 . . . . . . . 92 LYS HG3 . 52173 3 42 . 1 . 1 108 108 LYS HD2 H 1 1.852 0.00 . . . . . . . 92 LYS HD2 . 52173 3 43 . 1 . 1 108 108 LYS HD3 H 1 1.657 0.00 . . . . . . . 92 LYS HD3 . 52173 3 44 . 1 . 1 108 108 LYS HE2 H 1 2.904 0.01 . . . . . . . 92 LYS HE2 . 52173 3 45 . 1 . 1 108 108 LYS HE3 H 1 2.988 0.00 . . . . . . . 92 LYS HE3 . 52173 3 46 . 1 . 1 108 108 LYS NZ N 15 32.851 0.00 . . . . . . . 92 LYS NZ . 52173 3 stop_ save_