data_53396 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53396 _Entry.Title ; Chemical shifts of the full-length ATPase inhibitory factor 1 (IF1) homodimer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-17 _Entry.Accession_date 2025-10-17 _Entry.Last_release_date 2025-10-18 _Entry.Original_release_date 2025-10-18 _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 . _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 Julia 'Jerolamon Martinez' . . . 0009-0001-5159-5310 53396 2 Nathan Alder . N. . 0000-0003-4474-7803 53396 3 Andrei Alexandrescu . T. . 0000-0002-8425-9276 53396 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53396 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 313 53396 '15N chemical shifts' 86 53396 '1H chemical shifts' 494 53396 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 . . 2025-10-21 . original BMRB . 53396 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53396 _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 ; Chemical shifts of the full-length ATPase inhibitory factor 1 (IF1) homodimer ; _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 Julia 'Jerolamon Martinez' . . . . 53396 1 2 Nathan Alder . N. . . 53396 1 3 Andrei Alexandrescu . T. . . 53396 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'ATPIF1 (Homo sapiens)' 53396 1 Coiled-coil 53396 1 'Mitochondrial bioenergetics' 53396 1 'Mitochondrial protein' 53396 1 'Oligomerization / pH-dependent oligomerization' 53396 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53396 _Assembly.ID 1 _Assembly.Name 'human IF1 coiled coil' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _Assembly.Enzyme_commission_number . _Assembly.Details 'coiled coil homodimer' _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 'IF1, chain 1' 1 $entity_1 . . yes native no no . . . 53396 1 2 'IF1, chain 2' 1 $entity_1 . . yes native no no . . . 53396 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53396 _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 ; GSDQSENVDRGAGSIREAGG AFGKREQAEEERYFRAQSRE QLAALKKHHEEEIVHHKKEI ERLQKEIERHKQKIKMLKHD D ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Construct numbering is used. Residue 1 = UniProt Q9UII2 residue 26 (ATPIF1). Mapping: database_resno = author_resno + 25; thus author 1-81 = UniProt 26-106. (Construct corresponds to UniProt residues 26-106; lacking MTS 1-25). ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9516.56 _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 UNP Q9UII2 . 'ATPase inhibitor, mitochondrial / IF1' . . . . . . . . . . . . . . 53396 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; IF1 is the endogenous inhibitor of F1Fo-ATP synthase that suppresses ATP hydrolysis when the mitochondrial membrane potential (Dpsm) falls below a threshold. ; 53396 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 . GLY . 53396 1 2 . SER . 53396 1 3 . ASP . 53396 1 4 . GLN . 53396 1 5 . SER . 53396 1 6 . GLU . 53396 1 7 . ASN . 53396 1 8 . VAL . 53396 1 9 . ASP . 53396 1 10 . ARG . 53396 1 11 . GLY . 53396 1 12 . ALA . 53396 1 13 . GLY . 53396 1 14 . SER . 53396 1 15 . ILE . 53396 1 16 . ARG . 53396 1 17 . GLU . 53396 1 18 . ALA . 53396 1 19 . GLY . 53396 1 20 . GLY . 53396 1 21 . ALA . 53396 1 22 . PHE . 53396 1 23 . GLY . 53396 1 24 . LYS . 53396 1 25 . ARG . 53396 1 26 . GLU . 53396 1 27 . GLN . 53396 1 28 . ALA . 53396 1 29 . GLU . 53396 1 30 . GLU . 53396 1 31 . GLU . 53396 1 32 . ARG . 53396 1 33 . TYR . 53396 1 34 . PHE . 53396 1 35 . ARG . 53396 1 36 . ALA . 53396 1 37 . GLN . 53396 1 38 . SER . 53396 1 39 . ARG . 53396 1 40 . GLU . 53396 1 41 . GLN . 53396 1 42 . LEU . 53396 1 43 . ALA . 53396 1 44 . ALA . 53396 1 45 . LEU . 53396 1 46 . LYS . 53396 1 47 . LYS . 53396 1 48 . HIS . 53396 1 49 . HIS . 53396 1 50 . GLU . 53396 1 51 . GLU . 53396 1 52 . GLU . 53396 1 53 . ILE . 53396 1 54 . VAL . 53396 1 55 . HIS . 53396 1 56 . HIS . 53396 1 57 . LYS . 53396 1 58 . LYS . 53396 1 59 . GLU . 53396 1 60 . ILE . 53396 1 61 . GLU . 53396 1 62 . ARG . 53396 1 63 . LEU . 53396 1 64 . GLN . 53396 1 65 . LYS . 53396 1 66 . GLU . 53396 1 67 . ILE . 53396 1 68 . GLU . 53396 1 69 . ARG . 53396 1 70 . HIS . 53396 1 71 . LYS . 53396 1 72 . GLN . 53396 1 73 . LYS . 53396 1 74 . ILE . 53396 1 75 . LYS . 53396 1 76 . MET . 53396 1 77 . LEU . 53396 1 78 . LYS . 53396 1 79 . HIS . 53396 1 80 . ASP . 53396 1 81 . ASP . 53396 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 . GLY 1 1 53396 1 . SER 2 2 53396 1 . ASP 3 3 53396 1 . GLN 4 4 53396 1 . SER 5 5 53396 1 . GLU 6 6 53396 1 . ASN 7 7 53396 1 . VAL 8 8 53396 1 . ASP 9 9 53396 1 . ARG 10 10 53396 1 . GLY 11 11 53396 1 . ALA 12 12 53396 1 . GLY 13 13 53396 1 . SER 14 14 53396 1 . ILE 15 15 53396 1 . ARG 16 16 53396 1 . GLU 17 17 53396 1 . ALA 18 18 53396 1 . GLY 19 19 53396 1 . GLY 20 20 53396 1 . ALA 21 21 53396 1 . PHE 22 22 53396 1 . GLY 23 23 53396 1 . LYS 24 24 53396 1 . ARG 25 25 53396 1 . GLU 26 26 53396 1 . GLN 27 27 53396 1 . ALA 28 28 53396 1 . GLU 29 29 53396 1 . GLU 30 30 53396 1 . GLU 31 31 53396 1 . ARG 32 32 53396 1 . TYR 33 33 53396 1 . PHE 34 34 53396 1 . ARG 35 35 53396 1 . ALA 36 36 53396 1 . GLN 37 37 53396 1 . SER 38 38 53396 1 . ARG 39 39 53396 1 . GLU 40 40 53396 1 . GLN 41 41 53396 1 . LEU 42 42 53396 1 . ALA 43 43 53396 1 . ALA 44 44 53396 1 . LEU 45 45 53396 1 . LYS 46 46 53396 1 . LYS 47 47 53396 1 . HIS 48 48 53396 1 . HIS 49 49 53396 1 . GLU 50 50 53396 1 . GLU 51 51 53396 1 . GLU 52 52 53396 1 . ILE 53 53 53396 1 . VAL 54 54 53396 1 . HIS 55 55 53396 1 . HIS 56 56 53396 1 . LYS 57 57 53396 1 . LYS 58 58 53396 1 . GLU 59 59 53396 1 . ILE 60 60 53396 1 . GLU 61 61 53396 1 . ARG 62 62 53396 1 . LEU 63 63 53396 1 . GLN 64 64 53396 1 . LYS 65 65 53396 1 . GLU 66 66 53396 1 . ILE 67 67 53396 1 . GLU 68 68 53396 1 . ARG 69 69 53396 1 . HIS 70 70 53396 1 . LYS 71 71 53396 1 . GLN 72 72 53396 1 . LYS 73 73 53396 1 . ILE 74 74 53396 1 . LYS 75 75 53396 1 . MET 76 76 53396 1 . LEU 77 77 53396 1 . LYS 78 78 53396 1 . HIS 79 79 53396 1 . ASP 80 80 53396 1 . ASP 81 81 53396 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 53396 _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 . . . . . . . . . . . ATP5IF1 . 53396 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 53396 _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 C41 DE3 . plasmid . . pET-28a . . . 53396 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53396 _Sample.ID 1 _Sample.Name 'ATPase inhibitor, mitochondrial (IF1), H. sapiens, 26-106 [U-13C, U-15N]' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ATPase inhibitor, mitochondrial' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 110 100 120 uM . . . . 53396 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53396 1 3 'sodium chloride' 'natural abundance' . . . . . . 0.2 . . M . . . . 53396 1 4 D2O [U-2H] . . . . . . 10 . . '% v/v' . . . . 53396 1 5 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 53396 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53396 _Sample.ID 2 _Sample.Name 'ATPase inhibitor, mitochondrial (IF1), H. sapiens, 26-106 [U-13C, U-15N]' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ATPase inhibitor, mitochondrial' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 110 100 120 uM . . . . 53396 2 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53396 2 3 'sodium chloride' 'natural abundance' . . . . . . 0.2 . . M . . . . 53396 2 4 D2O [U-2H] . . . . . . 100 . . '% v/v' . . . . 53396 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 53396 _Sample.ID 3 _Sample.Name 'ATPase inhibitor, mitochondrial (IF1), H. sapiens, 26-106 [U-15N]' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'ATPase inhibitor, mitochondrial' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 446 . . uM . . . . 53396 3 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 53396 3 3 'sodium chloride' 'natural abundance' . . . . . . 0.2 . . M . . . . 53396 3 4 D2O [U-2H] . . . . . . 5 . . '% v/v' . . . . 53396 3 5 H2O 'natural abundance' . . . . . . 95 . . '% v/v' . . . . 53396 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 53396 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'ATPase inhibitor, mitochondrial (IF1), H. sapiens, 26-106 [U-13C, U-15N]' _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' 0.209 . M 53396 1 pH 5.3 . pH 53396 1 pressure 1 . atm 53396 1 temperature 310.15 . K 53396 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 53396 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'ATPase inhibitor, mitochondrial (IF1), H. sapiens, 26-106 [U-13C, U-15N]' _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' 0.209 . M 53396 2 pH 5.6 . pH 53396 2 pressure 1 . atm 53396 2 temperature 310.15 . K 53396 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 53396 _Sample_condition_list.ID 3 _Sample_condition_list.Name 'ATPase inhibitor, mitochondrial (IF1), H. sapiens, 26-106 [U-15N]' _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' 0.209 . M 53396 3 pH 5.3 . pH 53396 3 pressure 1 . atm 53396 3 temperature 310.15 . K 53396 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53396 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53396 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 53396 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE NEO 600 MHz spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 53396 _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 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 2 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 4 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 7 '3D CCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53396 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . N-SOFAST 53396 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53396 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site cloud _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 53396 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IF1_DSS_refset _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 53396 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53396 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 53396 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 53396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_hIF1_15N13C _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 HNCO' . . . 53396 1 2 '3D HN(CA)CO' . . . 53396 1 3 '3D HNCACB' . . . 53396 1 4 '3D HN(CO)CA' . . . 53396 1 5 '2D 1H-13C HSQC' . . . 53396 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 . . 53396 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 1 1 GLY HA2 H 1 3.958 0.000 . 2 . . . . . 1 GLY HA2 . 53396 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.019 0.000 . 2 . . . . . 1 GLY HA3 . 53396 1 3 . 1 . 1 1 1 GLY CA C 13 43.376 0.000 . 1 . . . . . 1 GLY CA . 53396 1 4 . 1 . 1 2 2 SER HA H 1 4.472 0.000 . 1 . . . . . 2 SER HA . 53396 1 5 . 1 . 1 2 2 SER HB2 H 1 4.204 0.000 . 1 . . . . . 2 SER HB2 . 53396 1 6 . 1 . 1 2 2 SER HB3 H 1 4.204 0.000 . 1 . . . . . 2 SER HB3 . 53396 1 7 . 1 . 1 2 2 SER C C 13 173.644 0.000 . 1 . . . . . 2 SER C . 53396 1 8 . 1 . 1 2 2 SER CA C 13 59.141 0.000 . 1 . . . . . 2 SER CA . 53396 1 9 . 1 . 1 2 2 SER CB C 13 64.657 0.000 . 1 . . . . . 2 SER CB . 53396 1 10 . 1 . 1 3 3 ASP H H 1 8.536 0.011 . 1 . . . . . 3 ASP H . 53396 1 11 . 1 . 1 3 3 ASP HA H 1 4.668 0.017 . 1 . . . . . 3 ASP HA . 53396 1 12 . 1 . 1 3 3 ASP HB2 H 1 2.733 0.000 . 1 . . . . . 3 ASP HB2 . 53396 1 13 . 1 . 1 3 3 ASP HB3 H 1 2.733 0.000 . 1 . . . . . 3 ASP HB3 . 53396 1 14 . 1 . 1 3 3 ASP C C 13 175.724 0.000 . 1 . . . . . 3 ASP C . 53396 1 15 . 1 . 1 3 3 ASP CA C 13 54.813 0.000 . 1 . . . . . 3 ASP CA . 53396 1 16 . 1 . 1 3 3 ASP CB C 13 41.444 0.000 . 1 . . . . . 3 ASP CB . 53396 1 17 . 1 . 1 3 3 ASP N N 15 122.170 0.001 . 1 . . . . . 3 ASP N . 53396 1 18 . 1 . 1 4 4 GLN H H 1 8.329 0.004 . 1 . . . . . 4 GLN H . 53396 1 19 . 1 . 1 4 4 GLN HA H 1 4.321 0.025 . 1 . . . . . 4 GLN HA . 53396 1 20 . 1 . 1 4 4 GLN HB2 H 1 1.979 0.000 . 1 . . . . . 4 GLN HB2 . 53396 1 21 . 1 . 1 4 4 GLN HB3 H 1 1.979 0.000 . 1 . . . . . 4 GLN HB3 . 53396 1 22 . 1 . 1 4 4 GLN HG2 H 1 2.306 0.000 . 1 . . . . . 4 GLN HG2 . 53396 1 23 . 1 . 1 4 4 GLN HG3 H 1 2.306 0.000 . 1 . . . . . 4 GLN HG3 . 53396 1 24 . 1 . 1 4 4 GLN HE21 H 1 7.483 0.000 . 1 . . . . . 4 GLN HE21 . 53396 1 25 . 1 . 1 4 4 GLN HE22 H 1 6.815 0.000 . 1 . . . . . 4 GLN HE22 . 53396 1 26 . 1 . 1 4 4 GLN C C 13 175.569 0.000 . 1 . . . . . 4 GLN C . 53396 1 27 . 1 . 1 4 4 GLN CA C 13 56.938 0.000 . 1 . . . . . 4 GLN CA . 53396 1 28 . 1 . 1 4 4 GLN CB C 13 30.875 0.000 . 1 . . . . . 4 GLN CB . 53396 1 29 . 1 . 1 4 4 GLN CG C 13 36.169 0.000 . 1 . . . . . 4 GLN CG . 53396 1 30 . 1 . 1 4 4 GLN CD C 13 179.292 0.000 . 1 . . . . . 4 GLN CD . 53396 1 31 . 1 . 1 4 4 GLN N N 15 122.365 0.053 . 1 . . . . . 4 GLN N . 53396 1 32 . 1 . 1 4 4 GLN NE2 N 15 111.470 0.020 . 1 . . . . . 4 GLN NE2 . 53396 1 33 . 1 . 1 5 5 SER H H 1 8.343 0.007 . 1 . . . . . 5 SER H . 53396 1 34 . 1 . 1 5 5 SER HA H 1 4.455 0.023 . 1 . . . . . 5 SER HA . 53396 1 35 . 1 . 1 5 5 SER HB2 H 1 3.918 0.000 . 1 . . . . . 5 SER HB2 . 53396 1 36 . 1 . 1 5 5 SER HB3 H 1 3.918 0.000 . 1 . . . . . 5 SER HB3 . 53396 1 37 . 1 . 1 5 5 SER C C 13 173.952 0.000 . 1 . . . . . 5 SER C . 53396 1 38 . 1 . 1 5 5 SER CA C 13 59.737 0.000 . 1 . . . . . 5 SER CA . 53396 1 39 . 1 . 1 5 5 SER CB C 13 64.262 0.000 . 1 . . . . . 5 SER CB . 53396 1 40 . 1 . 1 5 5 SER N N 15 116.778 0.030 . 1 . . . . . 5 SER N . 53396 1 41 . 1 . 1 6 6 GLU H H 1 8.367 0.006 . 1 . . . . . 6 GLU H . 53396 1 42 . 1 . 1 6 6 GLU HA H 1 4.377 0.037 . 1 . . . . . 6 GLU HA . 53396 1 43 . 1 . 1 6 6 GLU HB2 H 1 2.002 0.000 . 1 . . . . . 6 GLU HB2 . 53396 1 44 . 1 . 1 6 6 GLU HB3 H 1 2.002 0.000 . 1 . . . . . 6 GLU HB3 . 53396 1 45 . 1 . 1 6 6 GLU HG2 H 1 2.303 0.000 . 1 . . . . . 6 GLU HG2 . 53396 1 46 . 1 . 1 6 6 GLU HG3 H 1 2.303 0.000 . 1 . . . . . 6 GLU HG3 . 53396 1 47 . 1 . 1 6 6 GLU C C 13 175.522 0.000 . 1 . . . . . 6 GLU C . 53396 1 48 . 1 . 1 6 6 GLU CA C 13 56.926 0.000 . 1 . . . . . 6 GLU CA . 53396 1 49 . 1 . 1 6 6 GLU CB C 13 30.614 0.000 . 1 . . . . . 6 GLU CB . 53396 1 50 . 1 . 1 6 6 GLU CG C 13 36.249 0.000 . 1 . . . . . 6 GLU CG . 53396 1 51 . 1 . 1 6 6 GLU N N 15 122.077 0.034 . 1 . . . . . 6 GLU N . 53396 1 52 . 1 . 1 7 7 ASN H H 1 8.388 0.003 . 1 . . . . . 7 ASN H . 53396 1 53 . 1 . 1 7 7 ASN HA H 1 4.715 0.005 . 1 . . . . . 7 ASN HA . 53396 1 54 . 1 . 1 7 7 ASN HB2 H 1 2.834 0.000 . 1 . . . . . 7 ASN HB2 . 53396 1 55 . 1 . 1 7 7 ASN HB3 H 1 2.834 0.000 . 1 . . . . . 7 ASN HB3 . 53396 1 56 . 1 . 1 7 7 ASN HD21 H 1 7.566 0.000 . 2 . . . . . 7 ASN HD21 . 53396 1 57 . 1 . 1 7 7 ASN HD22 H 1 6.906 0.000 . 2 . . . . . 7 ASN HD22 . 53396 1 58 . 1 . 1 7 7 ASN C C 13 174.583 0.000 . 1 . . . . . 7 ASN C . 53396 1 59 . 1 . 1 7 7 ASN CA C 13 53.963 0.000 . 1 . . . . . 7 ASN CA . 53396 1 60 . 1 . 1 7 7 ASN CB C 13 39.042 0.000 . 1 . . . . . 7 ASN CB . 53396 1 61 . 1 . 1 7 7 ASN CG C 13 176.423 0.000 . 1 . . . . . 7 ASN CG . 53396 1 62 . 1 . 1 7 7 ASN N N 15 119.564 0.006 . 1 . . . . . 7 ASN N . 53396 1 63 . 1 . 1 7 7 ASN ND2 N 15 112.648 0.010 . 1 . . . . . 7 ASN ND2 . 53396 1 64 . 1 . 1 8 8 VAL H H 1 7.973 0.010 . 1 . . . . . 8 VAL H . 53396 1 65 . 1 . 1 8 8 VAL HA H 1 4.158 0.022 . 1 . . . . . 8 VAL HA . 53396 1 66 . 1 . 1 8 8 VAL HB H 1 2.103 0.000 . 1 . . . . . 8 VAL HB . 53396 1 67 . 1 . 1 8 8 VAL HG11 H 1 0.939 0.000 . 1 . . . . . 8 VAL HG11 . 53396 1 68 . 1 . 1 8 8 VAL HG12 H 1 0.939 0.000 . 1 . . . . . 8 VAL HG12 . 53396 1 69 . 1 . 1 8 8 VAL HG13 H 1 0.939 0.000 . 1 . . . . . 8 VAL HG13 . 53396 1 70 . 1 . 1 8 8 VAL HG21 H 1 0.939 0.000 . 1 . . . . . 8 VAL HG21 . 53396 1 71 . 1 . 1 8 8 VAL HG22 H 1 0.939 0.000 . 1 . . . . . 8 VAL HG22 . 53396 1 72 . 1 . 1 8 8 VAL HG23 H 1 0.939 0.000 . 1 . . . . . 8 VAL HG23 . 53396 1 73 . 1 . 1 8 8 VAL C C 13 175.035 0.000 . 1 . . . . . 8 VAL C . 53396 1 74 . 1 . 1 8 8 VAL CA C 13 62.811 0.000 . 1 . . . . . 8 VAL CA . 53396 1 75 . 1 . 1 8 8 VAL CB C 13 32.799 0.000 . 1 . . . . . 8 VAL CB . 53396 1 76 . 1 . 1 8 8 VAL CG1 C 13 21.110 0.000 . 2 . . . . . 8 VAL CG1 . 53396 1 77 . 1 . 1 8 8 VAL CG2 C 13 20.279 0.000 . 2 . . . . . 8 VAL CG2 . 53396 1 78 . 1 . 1 8 8 VAL N N 15 119.559 0.116 . 1 . . . . . 8 VAL N . 53396 1 79 . 1 . 1 9 9 ASP H H 1 8.385 0.003 . 1 . . . . . 9 ASP H . 53396 1 80 . 1 . 1 9 9 ASP HA H 1 4.844 0.091 . 1 . . . . . 9 ASP HA . 53396 1 81 . 1 . 1 9 9 ASP HB2 H 1 2.769 0.000 . 1 . . . . . 9 ASP HB2 . 53396 1 82 . 1 . 1 9 9 ASP HB3 H 1 2.686 0.000 . 1 . . . . . 9 ASP HB3 . 53396 1 83 . 1 . 1 9 9 ASP C C 13 175.809 0.000 . 1 . . . . . 9 ASP C . 53396 1 84 . 1 . 1 9 9 ASP CA C 13 54.820 0.000 . 1 . . . . . 9 ASP CA . 53396 1 85 . 1 . 1 9 9 ASP CB C 13 41.457 0.000 . 1 . . . . . 9 ASP CB . 53396 1 86 . 1 . 1 9 9 ASP N N 15 123.570 0.029 . 1 . . . . . 9 ASP N . 53396 1 87 . 1 . 1 10 10 ARG H H 1 8.352 0.008 . 1 . . . . . 10 ARG H . 53396 1 88 . 1 . 1 10 10 ARG HA H 1 4.427 0.030 . 1 . . . . . 10 ARG HA . 53396 1 89 . 1 . 1 10 10 ARG HB2 H 1 2.045 0.000 . 1 . . . . . 10 ARG HB2 . 53396 1 90 . 1 . 1 10 10 ARG HB3 H 1 2.045 0.000 . 1 . . . . . 10 ARG HB3 . 53396 1 91 . 1 . 1 10 10 ARG HG2 H 1 1.666 0.000 . 1 . . . . . 10 ARG HG2 . 53396 1 92 . 1 . 1 10 10 ARG HG3 H 1 1.666 0.000 . 1 . . . . . 10 ARG HG3 . 53396 1 93 . 1 . 1 10 10 ARG HD2 H 1 3.229 0.000 . 1 . . . . . 10 ARG HD2 . 53396 1 94 . 1 . 1 10 10 ARG HD3 H 1 3.229 0.000 . 1 . . . . . 10 ARG HD3 . 53396 1 95 . 1 . 1 10 10 ARG C C 13 176.436 0.000 . 1 . . . . . 10 ARG C . 53396 1 96 . 1 . 1 10 10 ARG CA C 13 56.667 0.000 . 1 . . . . . 10 ARG CA . 53396 1 97 . 1 . 1 10 10 ARG CB C 13 30.453 0.000 . 1 . . . . . 10 ARG CB . 53396 1 98 . 1 . 1 10 10 ARG CG C 13 27.185 0.000 . 1 . . . . . 10 ARG CG . 53396 1 99 . 1 . 1 10 10 ARG CD C 13 43.292 0.000 . 1 . . . . . 10 ARG CD . 53396 1 100 . 1 . 1 10 10 ARG N N 15 120.529 0.012 . 1 . . . . . 10 ARG N . 53396 1 101 . 1 . 1 11 11 GLY H H 1 8.454 0.006 . 1 . . . . . 11 GLY H . 53396 1 102 . 1 . 1 11 11 GLY HA2 H 1 3.982 0.007 . 1 . . . . . 11 GLY HA2 . 53396 1 103 . 1 . 1 11 11 GLY HA3 H 1 3.982 0.007 . 1 . . . . . 11 GLY HA3 . 53396 1 104 . 1 . 1 11 11 GLY C C 13 173.560 0.000 . 1 . . . . . 11 GLY C . 53396 1 105 . 1 . 1 11 11 GLY CA C 13 46.019 0.000 . 1 . . . . . 11 GLY CA . 53396 1 106 . 1 . 1 11 11 GLY N N 15 109.340 0.014 . 1 . . . . . 11 GLY N . 53396 1 107 . 1 . 1 12 12 ALA H H 1 8.171 0.006 . 1 . . . . . 12 ALA H . 53396 1 108 . 1 . 1 12 12 ALA HA H 1 4.360 0.004 . 1 . . . . . 12 ALA HA . 53396 1 109 . 1 . 1 12 12 ALA HB1 H 1 1.447 0.000 . 1 . . . . . 12 ALA HB1 . 53396 1 110 . 1 . 1 12 12 ALA HB2 H 1 1.447 0.000 . 1 . . . . . 12 ALA HB2 . 53396 1 111 . 1 . 1 12 12 ALA HB3 H 1 1.447 0.000 . 1 . . . . . 12 ALA HB3 . 53396 1 112 . 1 . 1 12 12 ALA C C 13 177.722 0.000 . 1 . . . . . 12 ALA C . 53396 1 113 . 1 . 1 12 12 ALA CA C 13 53.120 0.000 . 1 . . . . . 12 ALA CA . 53396 1 114 . 1 . 1 12 12 ALA CB C 13 19.717 0.000 . 1 . . . . . 12 ALA CB . 53396 1 115 . 1 . 1 12 12 ALA N N 15 123.926 0.013 . 1 . . . . . 12 ALA N . 53396 1 116 . 1 . 1 13 13 GLY H H 1 8.425 0.008 . 1 . . . . . 13 GLY H . 53396 1 117 . 1 . 1 13 13 GLY HA2 H 1 3.995 0.005 . 2 . . . . . 13 GLY HA2 . 53396 1 118 . 1 . 1 13 13 GLY HA3 H 1 4.004 0.013 . 2 . . . . . 13 GLY HA3 . 53396 1 119 . 1 . 1 13 13 GLY C C 13 173.659 0.000 . 1 . . . . . 13 GLY C . 53396 1 120 . 1 . 1 13 13 GLY CA C 13 45.710 0.000 . 1 . . . . . 13 GLY CA . 53396 1 121 . 1 . 1 13 13 GLY N N 15 107.819 0.012 . 1 . . . . . 13 GLY N . 53396 1 122 . 1 . 1 14 14 SER H H 1 8.103 0.007 . 1 . . . . . 14 SER H . 53396 1 123 . 1 . 1 14 14 SER HA H 1 4.553 0.056 . 1 . . . . . 14 SER HA . 53396 1 124 . 1 . 1 14 14 SER HB2 H 1 3.900 0.000 . 1 . . . . . 14 SER HB2 . 53396 1 125 . 1 . 1 14 14 SER HB3 H 1 3.900 0.000 . 1 . . . . . 14 SER HB3 . 53396 1 126 . 1 . 1 14 14 SER C C 13 174.683 0.000 . 1 . . . . . 14 SER C . 53396 1 127 . 1 . 1 14 14 SER CA C 13 59.066 0.000 . 1 . . . . . 14 SER CA . 53396 1 128 . 1 . 1 14 14 SER CB C 13 64.412 0.000 . 1 . . . . . 14 SER CB . 53396 1 129 . 1 . 1 14 14 SER N N 15 115.410 0.011 . 1 . . . . . 14 SER N . 53396 1 130 . 1 . 1 15 15 ILE H H 1 8.105 0.012 . 1 . . . . . 15 ILE H . 53396 1 131 . 1 . 1 15 15 ILE HA H 1 4.232 0.029 . 1 . . . . . 15 ILE HA . 53396 1 132 . 1 . 1 15 15 ILE HB H 1 1.937 0.000 . 1 . . . . . 15 ILE HB . 53396 1 133 . 1 . 1 15 15 ILE HG12 H 1 1.496 0.000 . 2 . . . . . 15 ILE HG12 . 53396 1 134 . 1 . 1 15 15 ILE HG13 H 1 1.239 0.000 . 2 . . . . . 15 ILE HG13 . 53396 1 135 . 1 . 1 15 15 ILE HG21 H 1 0.943 0.000 . 1 . . . . . 15 ILE HG21 . 53396 1 136 . 1 . 1 15 15 ILE HG22 H 1 0.943 0.000 . 1 . . . . . 15 ILE HG22 . 53396 1 137 . 1 . 1 15 15 ILE HG23 H 1 0.943 0.000 . 1 . . . . . 15 ILE HG23 . 53396 1 138 . 1 . 1 15 15 ILE HD11 H 1 0.899 0.000 . 1 . . . . . 15 ILE HD11 . 53396 1 139 . 1 . 1 15 15 ILE HD12 H 1 0.899 0.000 . 1 . . . . . 15 ILE HD12 . 53396 1 140 . 1 . 1 15 15 ILE HD13 H 1 0.899 0.000 . 1 . . . . . 15 ILE HD13 . 53396 1 141 . 1 . 1 15 15 ILE C C 13 175.660 0.000 . 1 . . . . . 15 ILE C . 53396 1 142 . 1 . 1 15 15 ILE CA C 13 61.850 0.000 . 1 . . . . . 15 ILE CA . 53396 1 143 . 1 . 1 15 15 ILE CB C 13 38.926 0.000 . 1 . . . . . 15 ILE CB . 53396 1 144 . 1 . 1 15 15 ILE CG1 C 13 27.390 0.000 . 1 . . . . . 15 ILE CG1 . 53396 1 145 . 1 . 1 15 15 ILE CG2 C 13 17.701 0.000 . 1 . . . . . 15 ILE CG2 . 53396 1 146 . 1 . 1 15 15 ILE CD1 C 13 13.080 0.000 . 1 . . . . . 15 ILE CD1 . 53396 1 147 . 1 . 1 15 15 ILE N N 15 122.132 0.021 . 1 . . . . . 15 ILE N . 53396 1 148 . 1 . 1 16 16 ARG H H 1 8.307 0.015 . 1 . . . . . 16 ARG H . 53396 1 149 . 1 . 1 16 16 ARG HA H 1 4.632 0.081 . 1 . . . . . 16 ARG HA . 53396 1 150 . 1 . 1 16 16 ARG HB2 H 1 1.824 0.000 . 1 . . . . . 16 ARG HB2 . 53396 1 151 . 1 . 1 16 16 ARG HB3 H 1 1.824 0.000 . 1 . . . . . 16 ARG HB3 . 53396 1 152 . 1 . 1 16 16 ARG HG2 H 1 1.641 0.000 . 1 . . . . . 16 ARG HG2 . 53396 1 153 . 1 . 1 16 16 ARG HG3 H 1 1.641 0.000 . 1 . . . . . 16 ARG HG3 . 53396 1 154 . 1 . 1 16 16 ARG HD2 H 1 3.215 0.000 . 1 . . . . . 16 ARG HD2 . 53396 1 155 . 1 . 1 16 16 ARG HD3 H 1 3.215 0.000 . 1 . . . . . 16 ARG HD3 . 53396 1 156 . 1 . 1 16 16 ARG C C 13 175.475 0.000 . 1 . . . . . 16 ARG C . 53396 1 157 . 1 . 1 16 16 ARG CA C 13 56.485 0.000 . 1 . . . . . 16 ARG CA . 53396 1 158 . 1 . 1 16 16 ARG CB C 13 31.098 0.000 . 1 . . . . . 16 ARG CB . 53396 1 159 . 1 . 1 16 16 ARG CG C 13 27.518 0.000 . 1 . . . . . 16 ARG CG . 53396 1 160 . 1 . 1 16 16 ARG CD C 13 43.411 0.000 . 1 . . . . . 16 ARG CD . 53396 1 161 . 1 . 1 16 16 ARG N N 15 124.573 0.030 . 1 . . . . . 16 ARG N . 53396 1 162 . 1 . 1 17 17 GLU H H 1 8.094 0.008 . 1 . . . . . 17 GLU H . 53396 1 163 . 1 . 1 17 17 GLU HA H 1 4.254 0.020 . 1 . . . . . 17 GLU HA . 53396 1 164 . 1 . 1 17 17 GLU HB2 H 1 1.849 0.000 . 2 . . . . . 17 GLU HB2 . 53396 1 165 . 1 . 1 17 17 GLU HB3 H 1 1.661 0.000 . 2 . . . . . 17 GLU HB3 . 53396 1 166 . 1 . 1 17 17 GLU C C 13 175.540 0.000 . 1 . . . . . 17 GLU C . 53396 1 167 . 1 . 1 17 17 GLU CA C 13 56.505 0.000 . 1 . . . . . 17 GLU CA . 53396 1 168 . 1 . 1 17 17 GLU CB C 13 31.018 0.000 . 1 . . . . . 17 GLU CB . 53396 1 169 . 1 . 1 17 17 GLU N N 15 121.783 0.022 . 1 . . . . . 17 GLU N . 53396 1 170 . 1 . 1 18 18 ALA H H 1 8.112 0.006 . 1 . . . . . 18 ALA H . 53396 1 171 . 1 . 1 18 18 ALA HA H 1 4.324 0.034 . 1 . . . . . 18 ALA HA . 53396 1 172 . 1 . 1 18 18 ALA HB1 H 1 1.464 0.012 . 1 . . . . . 18 ALA HB1 . 53396 1 173 . 1 . 1 18 18 ALA HB2 H 1 1.464 0.012 . 1 . . . . . 18 ALA HB2 . 53396 1 174 . 1 . 1 18 18 ALA HB3 H 1 1.464 0.012 . 1 . . . . . 18 ALA HB3 . 53396 1 175 . 1 . 1 18 18 ALA C C 13 177.535 0.000 . 1 . . . . . 18 ALA C . 53396 1 176 . 1 . 1 18 18 ALA CA C 13 53.329 0.000 . 1 . . . . . 18 ALA CA . 53396 1 177 . 1 . 1 18 18 ALA CB C 13 19.576 0.000 . 1 . . . . . 18 ALA CB . 53396 1 178 . 1 . 1 18 18 ALA N N 15 124.310 0.097 . 1 . . . . . 18 ALA N . 53396 1 179 . 1 . 1 19 19 GLY H H 1 8.364 0.005 . 1 . . . . . 19 GLY H . 53396 1 180 . 1 . 1 19 19 GLY HA2 H 1 4.010 0.008 . 1 . . . . . 19 GLY HA2 . 53396 1 181 . 1 . 1 19 19 GLY HA3 H 1 4.010 0.008 . 1 . . . . . 19 GLY HA3 . 53396 1 182 . 1 . 1 19 19 GLY C C 13 174.204 0.000 . 1 . . . . . 19 GLY C . 53396 1 183 . 1 . 1 19 19 GLY CA C 13 45.647 0.000 . 1 . . . . . 19 GLY CA . 53396 1 184 . 1 . 1 19 19 GLY N N 15 107.921 0.026 . 1 . . . . . 19 GLY N . 53396 1 185 . 1 . 1 20 20 GLY H H 1 8.198 0.009 . 1 . . . . . 20 GLY H . 53396 1 186 . 1 . 1 20 20 GLY HA2 H 1 3.972 0.008 . 1 . . . . . 20 GLY HA2 . 53396 1 187 . 1 . 1 20 20 GLY HA3 H 1 3.972 0.008 . 1 . . . . . 20 GLY HA3 . 53396 1 188 . 1 . 1 20 20 GLY C C 13 173.312 0.000 . 1 . . . . . 20 GLY C . 53396 1 189 . 1 . 1 20 20 GLY CA C 13 45.759 0.000 . 1 . . . . . 20 GLY CA . 53396 1 190 . 1 . 1 20 20 GLY N N 15 108.498 0.035 . 1 . . . . . 20 GLY N . 53396 1 191 . 1 . 1 21 21 ALA H H 1 8.154 0.007 . 1 . . . . . 21 ALA H . 53396 1 192 . 1 . 1 21 21 ALA HA H 1 4.288 0.009 . 1 . . . . . 21 ALA HA . 53396 1 193 . 1 . 1 21 21 ALA HB1 H 1 1.330 0.029 . 1 . . . . . 21 ALA HB1 . 53396 1 194 . 1 . 1 21 21 ALA HB2 H 1 1.330 0.029 . 1 . . . . . 21 ALA HB2 . 53396 1 195 . 1 . 1 21 21 ALA HB3 H 1 1.330 0.029 . 1 . . . . . 21 ALA HB3 . 53396 1 196 . 1 . 1 21 21 ALA C C 13 176.983 0.000 . 1 . . . . . 21 ALA C . 53396 1 197 . 1 . 1 21 21 ALA CA C 13 53.103 0.000 . 1 . . . . . 21 ALA CA . 53396 1 198 . 1 . 1 21 21 ALA CB C 13 19.571 0.000 . 1 . . . . . 21 ALA CB . 53396 1 199 . 1 . 1 21 21 ALA N N 15 123.680 0.001 . 1 . . . . . 21 ALA N . 53396 1 200 . 1 . 1 22 22 PHE H H 1 8.169 0.010 . 1 . . . . . 22 PHE H . 53396 1 201 . 1 . 1 22 22 PHE HA H 1 4.667 0.030 . 1 . . . . . 22 PHE HA . 53396 1 202 . 1 . 1 22 22 PHE HB2 H 1 3.045 0.000 . 2 . . . . . 22 PHE HB2 . 53396 1 203 . 1 . 1 22 22 PHE HB3 H 1 3.234 0.000 . 2 . . . . . 22 PHE HB3 . 53396 1 204 . 1 . 1 22 22 PHE HD1 H 1 7.342 0.000 . 1 . . . . . 22 PHE HD1 . 53396 1 205 . 1 . 1 22 22 PHE HD2 H 1 7.342 0.000 . 1 . . . . . 22 PHE HD2 . 53396 1 206 . 1 . 1 22 22 PHE HE1 H 1 7.306 0.000 . 1 . . . . . 22 PHE HE1 . 53396 1 207 . 1 . 1 22 22 PHE HE2 H 1 7.306 0.000 . 1 . . . . . 22 PHE HE2 . 53396 1 208 . 1 . 1 22 22 PHE HZ H 1 7.396 0.000 . 1 . . . . . 22 PHE HZ . 53396 1 209 . 1 . 1 22 22 PHE C C 13 175.727 0.000 . 1 . . . . . 22 PHE C . 53396 1 210 . 1 . 1 22 22 PHE CA C 13 58.263 0.000 . 1 . . . . . 22 PHE CA . 53396 1 211 . 1 . 1 22 22 PHE CB C 13 39.718 0.000 . 1 . . . . . 22 PHE CB . 53396 1 212 . 1 . 1 22 22 PHE CD1 C 13 130.125 0.000 . 1 . . . . . 22 PHE CD1 . 53396 1 213 . 1 . 1 22 22 PHE CD2 C 13 130.125 0.000 . 1 . . . . . 22 PHE CD2 . 53396 1 214 . 1 . 1 22 22 PHE CE1 C 13 131.768 0.000 . 1 . . . . . 22 PHE CE1 . 53396 1 215 . 1 . 1 22 22 PHE CE2 C 13 131.768 0.000 . 1 . . . . . 22 PHE CE2 . 53396 1 216 . 1 . 1 22 22 PHE CZ C 13 129.875 0.000 . 1 . . . . . 22 PHE CZ . 53396 1 217 . 1 . 1 22 22 PHE N N 15 118.861 0.041 . 1 . . . . . 22 PHE N . 53396 1 218 . 1 . 1 23 23 GLY H H 1 8.238 0.006 . 1 . . . . . 23 GLY H . 53396 1 219 . 1 . 1 23 23 GLY HA2 H 1 3.957 0.014 . 1 . . . . . 23 GLY HA2 . 53396 1 220 . 1 . 1 23 23 GLY HA3 H 1 3.957 0.014 . 1 . . . . . 23 GLY HA3 . 53396 1 221 . 1 . 1 23 23 GLY C C 13 173.406 0.000 . 1 . . . . . 23 GLY C . 53396 1 222 . 1 . 1 23 23 GLY CA C 13 45.972 0.000 . 1 . . . . . 23 GLY CA . 53396 1 223 . 1 . 1 23 23 GLY N N 15 110.011 0.008 . 1 . . . . . 23 GLY N . 53396 1 224 . 1 . 1 24 24 LYS H H 1 8.086 0.009 . 1 . . . . . 24 LYS H . 53396 1 225 . 1 . 1 24 24 LYS HA H 1 4.372 0.023 . 1 . . . . . 24 LYS HA . 53396 1 226 . 1 . 1 24 24 LYS HB2 H 1 1.826 0.000 . 1 . . . . . 24 LYS HB2 . 53396 1 227 . 1 . 1 24 24 LYS HB3 H 1 1.826 0.000 . 1 . . . . . 24 LYS HB3 . 53396 1 228 . 1 . 1 24 24 LYS HG2 H 1 1.460 0.000 . 1 . . . . . 24 LYS HG2 . 53396 1 229 . 1 . 1 24 24 LYS HG3 H 1 1.460 0.000 . 1 . . . . . 24 LYS HG3 . 53396 1 230 . 1 . 1 24 24 LYS C C 13 176.151 0.000 . 1 . . . . . 24 LYS C . 53396 1 231 . 1 . 1 24 24 LYS CA C 13 57.372 0.000 . 1 . . . . . 24 LYS CA . 53396 1 232 . 1 . 1 24 24 LYS CB C 13 33.451 0.000 . 1 . . . . . 24 LYS CB . 53396 1 233 . 1 . 1 24 24 LYS N N 15 121.010 0.043 . 1 . . . . . 24 LYS N . 53396 1 234 . 1 . 1 25 25 ARG H H 1 8.382 0.007 . 1 . . . . . 25 ARG H . 53396 1 235 . 1 . 1 25 25 ARG HA H 1 4.339 0.000 . 1 . . . . . 25 ARG HA . 53396 1 236 . 1 . 1 25 25 ARG HB2 H 1 1.862 0.000 . 1 . . . . . 25 ARG HB2 . 53396 1 237 . 1 . 1 25 25 ARG HB3 H 1 1.862 0.000 . 1 . . . . . 25 ARG HB3 . 53396 1 238 . 1 . 1 25 25 ARG HG2 H 1 1.667 0.000 . 1 . . . . . 25 ARG HG2 . 53396 1 239 . 1 . 1 25 25 ARG HG3 H 1 1.667 0.000 . 1 . . . . . 25 ARG HG3 . 53396 1 240 . 1 . 1 25 25 ARG HD2 H 1 3.229 0.000 . 1 . . . . . 25 ARG HD2 . 53396 1 241 . 1 . 1 25 25 ARG HD3 H 1 3.229 0.000 . 1 . . . . . 25 ARG HD3 . 53396 1 242 . 1 . 1 25 25 ARG C C 13 175.903 0.000 . 1 . . . . . 25 ARG C . 53396 1 243 . 1 . 1 25 25 ARG CA C 13 56.803 0.000 . 1 . . . . . 25 ARG CA . 53396 1 244 . 1 . 1 25 25 ARG CB C 13 30.930 0.000 . 1 . . . . . 25 ARG CB . 53396 1 245 . 1 . 1 25 25 ARG CG C 13 27.518 0.000 . 1 . . . . . 25 ARG CG . 53396 1 246 . 1 . 1 25 25 ARG CD C 13 43.292 0.000 . 1 . . . . . 25 ARG CD . 53396 1 247 . 1 . 1 25 25 ARG N N 15 122.658 0.086 . 1 . . . . . 25 ARG N . 53396 1 248 . 1 . 1 26 26 GLU H H 1 8.526 0.008 . 1 . . . . . 26 GLU H . 53396 1 249 . 1 . 1 26 26 GLU HA H 1 4.311 0.008 . 1 . . . . . 26 GLU HA . 53396 1 250 . 1 . 1 26 26 GLU HB2 H 1 2.009 0.000 . 1 . . . . . 26 GLU HB2 . 53396 1 251 . 1 . 1 26 26 GLU HB3 H 1 2.009 0.000 . 1 . . . . . 26 GLU HB3 . 53396 1 252 . 1 . 1 26 26 GLU HG2 H 1 2.326 0.000 . 1 . . . . . 26 GLU HG2 . 53396 1 253 . 1 . 1 26 26 GLU HG3 H 1 2.326 0.000 . 1 . . . . . 26 GLU HG3 . 53396 1 254 . 1 . 1 26 26 GLU C C 13 176.054 0.000 . 1 . . . . . 26 GLU C . 53396 1 255 . 1 . 1 26 26 GLU CA C 13 57.476 0.000 . 1 . . . . . 26 GLU CA . 53396 1 256 . 1 . 1 26 26 GLU CB C 13 30.425 0.000 . 1 . . . . . 26 GLU CB . 53396 1 257 . 1 . 1 26 26 GLU CG C 13 36.127 0.000 . 1 . . . . . 26 GLU CG . 53396 1 258 . 1 . 1 26 26 GLU N N 15 122.038 0.061 . 1 . . . . . 26 GLU N . 53396 1 259 . 1 . 1 27 27 GLN H H 1 8.357 0.009 . 1 . . . . . 27 GLN H . 53396 1 260 . 1 . 1 27 27 GLN HA H 1 4.299 0.016 . 1 . . . . . 27 GLN HA . 53396 1 261 . 1 . 1 27 27 GLN HB2 H 1 2.081 0.012 . 1 . . . . . 27 GLN HB2 . 53396 1 262 . 1 . 1 27 27 GLN HB3 H 1 2.081 0.012 . 1 . . . . . 27 GLN HB3 . 53396 1 263 . 1 . 1 27 27 GLN HG2 H 1 2.391 0.000 . 1 . . . . . 27 GLN HG2 . 53396 1 264 . 1 . 1 27 27 GLN HG3 H 1 2.391 0.000 . 1 . . . . . 27 GLN HG3 . 53396 1 265 . 1 . 1 27 27 GLN HE21 H 1 7.513 0.000 . 1 . . . . . 27 GLN HE21 . 53396 1 266 . 1 . 1 27 27 GLN HE22 H 1 6.830 0.000 . 1 . . . . . 27 GLN HE22 . 53396 1 267 . 1 . 1 27 27 GLN C C 13 175.578 0.000 . 1 . . . . . 27 GLN C . 53396 1 268 . 1 . 1 27 27 GLN CA C 13 57.094 0.000 . 1 . . . . . 27 GLN CA . 53396 1 269 . 1 . 1 27 27 GLN CB C 13 29.956 0.000 . 1 . . . . . 27 GLN CB . 53396 1 270 . 1 . 1 27 27 GLN CG C 13 36.189 0.000 . 1 . . . . . 27 GLN CG . 53396 1 271 . 1 . 1 27 27 GLN CD C 13 180.040 0.000 . 1 . . . . . 27 GLN CD . 53396 1 272 . 1 . 1 27 27 GLN N N 15 121.367 0.114 . 1 . . . . . 27 GLN N . 53396 1 273 . 1 . 1 27 27 GLN NE2 N 15 112.377 0.005 . 1 . . . . . 27 GLN NE2 . 53396 1 274 . 1 . 1 28 28 ALA H H 1 8.319 0.008 . 1 . . . . . 28 ALA H . 53396 1 275 . 1 . 1 28 28 ALA HA H 1 4.335 0.036 . 1 . . . . . 28 ALA HA . 53396 1 276 . 1 . 1 28 28 ALA HB1 H 1 1.484 0.023 . 1 . . . . . 28 ALA HB1 . 53396 1 277 . 1 . 1 28 28 ALA HB2 H 1 1.484 0.023 . 1 . . . . . 28 ALA HB2 . 53396 1 278 . 1 . 1 28 28 ALA HB3 H 1 1.484 0.023 . 1 . . . . . 28 ALA HB3 . 53396 1 279 . 1 . 1 28 28 ALA C C 13 177.665 0.000 . 1 . . . . . 28 ALA C . 53396 1 280 . 1 . 1 28 28 ALA CA C 13 53.168 0.000 . 1 . . . . . 28 ALA CA . 53396 1 281 . 1 . 1 28 28 ALA CB C 13 19.785 0.000 . 1 . . . . . 28 ALA CB . 53396 1 282 . 1 . 1 28 28 ALA N N 15 125.072 0.008 . 1 . . . . . 28 ALA N . 53396 1 283 . 1 . 1 29 29 GLU H H 1 8.315 0.004 . 1 . . . . . 29 GLU H . 53396 1 284 . 1 . 1 29 29 GLU HA H 1 4.237 0.003 . 1 . . . . . 29 GLU HA . 53396 1 285 . 1 . 1 29 29 GLU HB2 H 1 2.069 0.000 . 1 . . . . . 29 GLU HB2 . 53396 1 286 . 1 . 1 29 29 GLU HB3 H 1 2.069 0.000 . 1 . . . . . 29 GLU HB3 . 53396 1 287 . 1 . 1 29 29 GLU HG2 H 1 2.322 0.000 . 1 . . . . . 29 GLU HG2 . 53396 1 288 . 1 . 1 29 29 GLU HG3 H 1 2.322 0.000 . 1 . . . . . 29 GLU HG3 . 53396 1 289 . 1 . 1 29 29 GLU C C 13 176.531 0.000 . 1 . . . . . 29 GLU C . 53396 1 290 . 1 . 1 29 29 GLU CA C 13 57.701 0.000 . 1 . . . . . 29 GLU CA . 53396 1 291 . 1 . 1 29 29 GLU CB C 13 30.260 0.000 . 1 . . . . . 29 GLU CB . 53396 1 292 . 1 . 1 29 29 GLU CG C 13 36.127 0.000 . 1 . . . . . 29 GLU CG . 53396 1 293 . 1 . 1 29 29 GLU N N 15 119.508 0.050 . 1 . . . . . 29 GLU N . 53396 1 294 . 1 . 1 30 30 GLU H H 1 8.248 0.011 . 1 . . . . . 30 GLU H . 53396 1 295 . 1 . 1 30 30 GLU HA H 1 4.204 0.005 . 1 . . . . . 30 GLU HA . 53396 1 296 . 1 . 1 30 30 GLU HB2 H 1 2.027 0.009 . 1 . . . . . 30 GLU HB2 . 53396 1 297 . 1 . 1 30 30 GLU HB3 H 1 2.027 0.009 . 1 . . . . . 30 GLU HB3 . 53396 1 298 . 1 . 1 30 30 GLU HG2 H 1 2.323 0.000 . 1 . . . . . 30 GLU HG2 . 53396 1 299 . 1 . 1 30 30 GLU HG3 H 1 2.323 0.000 . 1 . . . . . 30 GLU HG3 . 53396 1 300 . 1 . 1 30 30 GLU C C 13 176.495 0.000 . 1 . . . . . 30 GLU C . 53396 1 301 . 1 . 1 30 30 GLU CA C 13 57.867 0.000 . 1 . . . . . 30 GLU CA . 53396 1 302 . 1 . 1 30 30 GLU CB C 13 30.328 0.000 . 1 . . . . . 30 GLU CB . 53396 1 303 . 1 . 1 30 30 GLU CG C 13 36.127 0.000 . 1 . . . . . 30 GLU CG . 53396 1 304 . 1 . 1 30 30 GLU N N 15 120.837 0.130 . 1 . . . . . 30 GLU N . 53396 1 305 . 1 . 1 31 31 GLU H H 1 7.970 0.008 . 1 . . . . . 31 GLU H . 53396 1 306 . 1 . 1 31 31 GLU HA H 1 4.180 0.024 . 1 . . . . . 31 GLU HA . 53396 1 307 . 1 . 1 31 31 GLU HB2 H 1 2.132 0.000 . 1 . . . . . 31 GLU HB2 . 53396 1 308 . 1 . 1 31 31 GLU HB3 H 1 2.132 0.000 . 1 . . . . . 31 GLU HB3 . 53396 1 309 . 1 . 1 31 31 GLU HG2 H 1 2.337 0.000 . 1 . . . . . 31 GLU HG2 . 53396 1 310 . 1 . 1 31 31 GLU HG3 H 1 2.337 0.000 . 1 . . . . . 31 GLU HG3 . 53396 1 311 . 1 . 1 31 31 GLU C C 13 176.162 0.000 . 1 . . . . . 31 GLU C . 53396 1 312 . 1 . 1 31 31 GLU CA C 13 57.716 0.000 . 1 . . . . . 31 GLU CA . 53396 1 313 . 1 . 1 31 31 GLU CB C 13 30.848 0.000 . 1 . . . . . 31 GLU CB . 53396 1 314 . 1 . 1 31 31 GLU CG C 13 36.094 0.000 . 1 . . . . . 31 GLU CG . 53396 1 315 . 1 . 1 31 31 GLU N N 15 119.432 0.031 . 1 . . . . . 31 GLU N . 53396 1 316 . 1 . 1 32 32 ARG H H 1 8.041 0.006 . 1 . . . . . 32 ARG H . 53396 1 317 . 1 . 1 32 32 ARG HA H 1 4.156 0.000 . 1 . . . . . 32 ARG HA . 53396 1 318 . 1 . 1 32 32 ARG HB2 H 1 1.779 0.035 . 1 . . . . . 32 ARG HB2 . 53396 1 319 . 1 . 1 32 32 ARG HB3 H 1 1.779 0.035 . 1 . . . . . 32 ARG HB3 . 53396 1 320 . 1 . 1 32 32 ARG HG2 H 1 1.531 0.000 . 1 . . . . . 32 ARG HG2 . 53396 1 321 . 1 . 1 32 32 ARG HG3 H 1 1.531 0.000 . 1 . . . . . 32 ARG HG3 . 53396 1 322 . 1 . 1 32 32 ARG HD2 H 1 3.189 0.000 . 1 . . . . . 32 ARG HD2 . 53396 1 323 . 1 . 1 32 32 ARG HD3 H 1 3.189 0.000 . 1 . . . . . 32 ARG HD3 . 53396 1 324 . 1 . 1 32 32 ARG C C 13 175.494 0.000 . 1 . . . . . 32 ARG C . 53396 1 325 . 1 . 1 32 32 ARG CA C 13 59.271 0.000 . 1 . . . . . 32 ARG CA . 53396 1 326 . 1 . 1 32 32 ARG CB C 13 31.033 0.000 . 1 . . . . . 32 ARG CB . 53396 1 327 . 1 . 1 32 32 ARG CG C 13 27.518 0.000 . 1 . . . . . 32 ARG CG . 53396 1 328 . 1 . 1 32 32 ARG CD C 13 43.411 0.000 . 1 . . . . . 32 ARG CD . 53396 1 329 . 1 . 1 32 32 ARG N N 15 120.101 0.001 . 1 . . . . . 32 ARG N . 53396 1 330 . 1 . 1 33 33 TYR H H 1 8.101 0.004 . 1 . . . . . 33 TYR H . 53396 1 331 . 1 . 1 33 33 TYR HA H 1 4.523 0.006 . 1 . . . . . 33 TYR HA . 53396 1 332 . 1 . 1 33 33 TYR HB2 H 1 3.012 0.000 . 2 . . . . . 33 TYR HB2 . 53396 1 333 . 1 . 1 33 33 TYR HB3 H 1 3.232 0.000 . 2 . . . . . 33 TYR HB3 . 53396 1 334 . 1 . 1 33 33 TYR HD1 H 1 7.050 0.000 . 1 . . . . . 33 TYR HD1 . 53396 1 335 . 1 . 1 33 33 TYR HD2 H 1 7.050 0.000 . 1 . . . . . 33 TYR HD2 . 53396 1 336 . 1 . 1 33 33 TYR HE1 H 1 6.823 0.000 . 1 . . . . . 33 TYR HE1 . 53396 1 337 . 1 . 1 33 33 TYR HE2 H 1 6.823 0.000 . 1 . . . . . 33 TYR HE2 . 53396 1 338 . 1 . 1 33 33 TYR C C 13 175.447 0.000 . 1 . . . . . 33 TYR C . 53396 1 339 . 1 . 1 33 33 TYR CA C 13 58.550 0.000 . 1 . . . . . 33 TYR CA . 53396 1 340 . 1 . 1 33 33 TYR CB C 13 39.521 0.000 . 1 . . . . . 33 TYR CB . 53396 1 341 . 1 . 1 33 33 TYR CD1 C 13 133.273 0.000 . 1 . . . . . 33 TYR CD1 . 53396 1 342 . 1 . 1 33 33 TYR CD2 C 13 133.273 0.000 . 1 . . . . . 33 TYR CD2 . 53396 1 343 . 1 . 1 33 33 TYR CE1 C 13 118.322 0.000 . 1 . . . . . 33 TYR CE1 . 53396 1 344 . 1 . 1 33 33 TYR CE2 C 13 118.322 0.000 . 1 . . . . . 33 TYR CE2 . 53396 1 345 . 1 . 1 33 33 TYR N N 15 121.299 0.002 . 1 . . . . . 33 TYR N . 53396 1 346 . 1 . 1 34 34 PHE H H 1 8.069 0.007 . 1 . . . . . 34 PHE H . 53396 1 347 . 1 . 1 34 34 PHE HA H 1 4.551 0.000 . 1 . . . . . 34 PHE HA . 53396 1 348 . 1 . 1 34 34 PHE HB2 H 1 3.160 0.006 . 1 . . . . . 34 PHE HB2 . 53396 1 349 . 1 . 1 34 34 PHE HB3 H 1 3.160 0.006 . 1 . . . . . 34 PHE HB3 . 53396 1 350 . 1 . 1 34 34 PHE HD1 H 1 7.333 0.000 . 1 . . . . . 34 PHE HD1 . 53396 1 351 . 1 . 1 34 34 PHE HD2 H 1 7.333 0.000 . 1 . . . . . 34 PHE HD2 . 53396 1 352 . 1 . 1 34 34 PHE HE1 H 1 7.400 0.000 . 1 . . . . . 34 PHE HE1 . 53396 1 353 . 1 . 1 34 34 PHE HE2 H 1 7.400 0.000 . 1 . . . . . 34 PHE HE2 . 53396 1 354 . 1 . 1 34 34 PHE C C 13 174.102 0.000 . 1 . . . . . 34 PHE C . 53396 1 355 . 1 . 1 34 34 PHE CA C 13 56.765 0.000 . 1 . . . . . 34 PHE CA . 53396 1 356 . 1 . 1 34 34 PHE CB C 13 39.588 0.000 . 1 . . . . . 34 PHE CB . 53396 1 357 . 1 . 1 34 34 PHE CD1 C 13 132.181 0.000 . 1 . . . . . 34 PHE CD1 . 53396 1 358 . 1 . 1 34 34 PHE CD2 C 13 132.181 0.000 . 1 . . . . . 34 PHE CD2 . 53396 1 359 . 1 . 1 34 34 PHE CE1 C 13 132.195 0.000 . 1 . . . . . 34 PHE CE1 . 53396 1 360 . 1 . 1 34 34 PHE CE2 C 13 132.195 0.000 . 1 . . . . . 34 PHE CE2 . 53396 1 361 . 1 . 1 34 34 PHE N N 15 120.736 0.059 . 1 . . . . . 34 PHE N . 53396 1 362 . 1 . 1 35 35 ARG H H 1 8.171 0.008 . 1 . . . . . 35 ARG H . 53396 1 363 . 1 . 1 35 35 ARG HA H 1 4.248 0.000 . 1 . . . . . 35 ARG HA . 53396 1 364 . 1 . 1 35 35 ARG HB2 H 1 1.735 0.000 . 1 . . . . . 35 ARG HB2 . 53396 1 365 . 1 . 1 35 35 ARG HB3 H 1 1.735 0.000 . 1 . . . . . 35 ARG HB3 . 53396 1 366 . 1 . 1 35 35 ARG HG2 H 1 1.529 0.000 . 1 . . . . . 35 ARG HG2 . 53396 1 367 . 1 . 1 35 35 ARG HG3 H 1 1.529 0.000 . 1 . . . . . 35 ARG HG3 . 53396 1 368 . 1 . 1 35 35 ARG HD2 H 1 3.229 0.000 . 1 . . . . . 35 ARG HD2 . 53396 1 369 . 1 . 1 35 35 ARG HD3 H 1 3.229 0.000 . 1 . . . . . 35 ARG HD3 . 53396 1 370 . 1 . 1 35 35 ARG C C 13 175.464 0.000 . 1 . . . . . 35 ARG C . 53396 1 371 . 1 . 1 35 35 ARG CA C 13 57.139 0.000 . 1 . . . . . 35 ARG CA . 53396 1 372 . 1 . 1 35 35 ARG CB C 13 29.739 0.000 . 1 . . . . . 35 ARG CB . 53396 1 373 . 1 . 1 35 35 ARG CG C 13 27.518 0.000 . 1 . . . . . 35 ARG CG . 53396 1 374 . 1 . 1 35 35 ARG CD C 13 43.292 0.000 . 1 . . . . . 35 ARG CD . 53396 1 375 . 1 . 1 35 35 ARG N N 15 122.271 0.001 . 1 . . . . . 35 ARG N . 53396 1 376 . 1 . 1 36 36 ALA H H 1 8.322 0.008 . 1 . . . . . 36 ALA H . 53396 1 377 . 1 . 1 36 36 ALA HA H 1 4.318 0.010 . 1 . . . . . 36 ALA HA . 53396 1 378 . 1 . 1 36 36 ALA HB1 H 1 1.467 0.004 . 1 . . . . . 36 ALA HB1 . 53396 1 379 . 1 . 1 36 36 ALA HB2 H 1 1.467 0.004 . 1 . . . . . 36 ALA HB2 . 53396 1 380 . 1 . 1 36 36 ALA HB3 H 1 1.467 0.004 . 1 . . . . . 36 ALA HB3 . 53396 1 381 . 1 . 1 36 36 ALA C C 13 177.314 0.000 . 1 . . . . . 36 ALA C . 53396 1 382 . 1 . 1 36 36 ALA CA C 13 53.460 0.000 . 1 . . . . . 36 ALA CA . 53396 1 383 . 1 . 1 36 36 ALA CB C 13 19.391 0.000 . 1 . . . . . 36 ALA CB . 53396 1 384 . 1 . 1 36 36 ALA N N 15 124.450 0.008 . 1 . . . . . 36 ALA N . 53396 1 385 . 1 . 1 37 37 GLN H H 1 8.223 0.027 . 1 . . . . . 37 GLN H . 53396 1 386 . 1 . 1 37 37 GLN HA H 1 4.321 0.000 . 1 . . . . . 37 GLN HA . 53396 1 387 . 1 . 1 37 37 GLN HB2 H 1 2.008 0.020 . 1 . . . . . 37 GLN HB2 . 53396 1 388 . 1 . 1 37 37 GLN HB3 H 1 2.008 0.020 . 1 . . . . . 37 GLN HB3 . 53396 1 389 . 1 . 1 37 37 GLN HG2 H 1 2.345 0.000 . 1 . . . . . 37 GLN HG2 . 53396 1 390 . 1 . 1 37 37 GLN HG3 H 1 2.345 0.000 . 1 . . . . . 37 GLN HG3 . 53396 1 391 . 1 . 1 37 37 GLN HE21 H 1 7.558 0.000 . 1 . . . . . 37 GLN HE21 . 53396 1 392 . 1 . 1 37 37 GLN HE22 H 1 6.824 0.000 . 1 . . . . . 37 GLN HE22 . 53396 1 393 . 1 . 1 37 37 GLN C C 13 175.699 0.000 . 1 . . . . . 37 GLN C . 53396 1 394 . 1 . 1 37 37 GLN CA C 13 56.740 0.000 . 1 . . . . . 37 GLN CA . 53396 1 395 . 1 . 1 37 37 GLN CB C 13 30.061 0.000 . 1 . . . . . 37 GLN CB . 53396 1 396 . 1 . 1 37 37 GLN CG C 13 36.169 0.000 . 1 . . . . . 37 GLN CG . 53396 1 397 . 1 . 1 37 37 GLN CD C 13 179.741 0.000 . 1 . . . . . 37 GLN CD . 53396 1 398 . 1 . 1 37 37 GLN N N 15 118.639 0.009 . 1 . . . . . 37 GLN N . 53396 1 399 . 1 . 1 37 37 GLN NE2 N 15 112.018 0.011 . 1 . . . . . 37 GLN NE2 . 53396 1 400 . 1 . 1 38 38 SER H H 1 8.278 0.009 . 1 . . . . . 38 SER H . 53396 1 401 . 1 . 1 38 38 SER HA H 1 4.522 0.049 . 1 . . . . . 38 SER HA . 53396 1 402 . 1 . 1 38 38 SER HB2 H 1 4.129 0.000 . 2 . . . . . 38 SER HB2 . 53396 1 403 . 1 . 1 38 38 SER HB3 H 1 3.994 0.000 . 2 . . . . . 38 SER HB3 . 53396 1 404 . 1 . 1 38 38 SER C C 13 174.586 0.000 . 1 . . . . . 38 SER C . 53396 1 405 . 1 . 1 38 38 SER CA C 13 59.177 0.000 . 1 . . . . . 38 SER CA . 53396 1 406 . 1 . 1 38 38 SER CB C 13 64.589 0.000 . 1 . . . . . 38 SER CB . 53396 1 407 . 1 . 1 38 38 SER N N 15 116.351 0.001 . 1 . . . . . 38 SER N . 53396 1 408 . 1 . 1 39 39 ARG H H 1 8.561 0.022 . 1 . . . . . 39 ARG H . 53396 1 409 . 1 . 1 39 39 ARG HA H 1 4.181 0.031 . 1 . . . . . 39 ARG HA . 53396 1 410 . 1 . 1 39 39 ARG HB2 H 1 1.958 0.028 . 1 . . . . . 39 ARG HB2 . 53396 1 411 . 1 . 1 39 39 ARG HB3 H 1 1.958 0.028 . 1 . . . . . 39 ARG HB3 . 53396 1 412 . 1 . 1 39 39 ARG HG2 H 1 1.743 0.000 . 1 . . . . . 39 ARG HG2 . 53396 1 413 . 1 . 1 39 39 ARG HG3 H 1 1.743 0.000 . 1 . . . . . 39 ARG HG3 . 53396 1 414 . 1 . 1 39 39 ARG HD2 H 1 3.229 0.000 . 1 . . . . . 39 ARG HD2 . 53396 1 415 . 1 . 1 39 39 ARG HD3 H 1 3.229 0.000 . 1 . . . . . 39 ARG HD3 . 53396 1 416 . 1 . 1 39 39 ARG C C 13 177.637 0.000 . 1 . . . . . 39 ARG C . 53396 1 417 . 1 . 1 39 39 ARG CA C 13 58.730 0.000 . 1 . . . . . 39 ARG CA . 53396 1 418 . 1 . 1 39 39 ARG CB C 13 30.288 0.000 . 1 . . . . . 39 ARG CB . 53396 1 419 . 1 . 1 39 39 ARG CG C 13 27.075 0.000 . 1 . . . . . 39 ARG CG . 53396 1 420 . 1 . 1 39 39 ARG CD C 13 43.292 0.000 . 1 . . . . . 39 ARG CD . 53396 1 421 . 1 . 1 39 39 ARG N N 15 122.418 0.035 . 1 . . . . . 39 ARG N . 53396 1 422 . 1 . 1 40 40 GLU H H 1 8.340 0.006 . 1 . . . . . 40 GLU H . 53396 1 423 . 1 . 1 40 40 GLU HA H 1 3.411 0.035 . 1 . . . . . 40 GLU HA . 53396 1 424 . 1 . 1 40 40 GLU HB2 H 1 2.017 0.066 . 1 . . . . . 40 GLU HB2 . 53396 1 425 . 1 . 1 40 40 GLU HB3 H 1 2.017 0.066 . 1 . . . . . 40 GLU HB3 . 53396 1 426 . 1 . 1 40 40 GLU HG2 H 1 2.328 0.000 . 1 . . . . . 40 GLU HG2 . 53396 1 427 . 1 . 1 40 40 GLU HG3 H 1 2.328 0.000 . 1 . . . . . 40 GLU HG3 . 53396 1 428 . 1 . 1 40 40 GLU C C 13 176.382 0.000 . 1 . . . . . 40 GLU C . 53396 1 429 . 1 . 1 40 40 GLU CA C 13 57.990 0.000 . 1 . . . . . 40 GLU CA . 53396 1 430 . 1 . 1 40 40 GLU CB C 13 28.285 0.000 . 1 . . . . . 40 GLU CB . 53396 1 431 . 1 . 1 40 40 GLU CG C 13 36.094 0.000 . 1 . . . . . 40 GLU CG . 53396 1 432 . 1 . 1 40 40 GLU N N 15 117.798 0.060 . 1 . . . . . 40 GLU N . 53396 1 433 . 1 . 1 41 41 GLN H H 1 8.726 0.003 . 1 . . . . . 41 GLN H . 53396 1 434 . 1 . 1 41 41 GLN HA H 1 4.225 0.013 . 1 . . . . . 41 GLN HA . 53396 1 435 . 1 . 1 41 41 GLN HB2 H 1 2.170 0.000 . 1 . . . . . 41 GLN HB2 . 53396 1 436 . 1 . 1 41 41 GLN HB3 H 1 2.170 0.000 . 1 . . . . . 41 GLN HB3 . 53396 1 437 . 1 . 1 41 41 GLN HG2 H 1 2.345 0.000 . 1 . . . . . 41 GLN HG2 . 53396 1 438 . 1 . 1 41 41 GLN HG3 H 1 2.345 0.000 . 1 . . . . . 41 GLN HG3 . 53396 1 439 . 1 . 1 41 41 GLN HE21 H 1 7.389 0.000 . 1 . . . . . 41 GLN HE21 . 53396 1 440 . 1 . 1 41 41 GLN HE22 H 1 6.730 0.000 . 1 . . . . . 41 GLN HE22 . 53396 1 441 . 1 . 1 41 41 GLN C C 13 177.509 0.000 . 1 . . . . . 41 GLN C . 53396 1 442 . 1 . 1 41 41 GLN CA C 13 58.090 0.000 . 1 . . . . . 41 GLN CA . 53396 1 443 . 1 . 1 41 41 GLN CB C 13 29.323 0.000 . 1 . . . . . 41 GLN CB . 53396 1 444 . 1 . 1 41 41 GLN CG C 13 34.037 0.000 . 1 . . . . . 41 GLN CG . 53396 1 445 . 1 . 1 41 41 GLN CD C 13 179.470 0.000 . 1 . . . . . 41 GLN CD . 53396 1 446 . 1 . 1 41 41 GLN N N 15 118.380 0.000 . 1 . . . . . 41 GLN N . 53396 1 447 . 1 . 1 41 41 GLN NE2 N 15 111.627 0.000 . 1 . . . . . 41 GLN NE2 . 53396 1 448 . 1 . 1 42 42 LEU H H 1 8.176 0.008 . 1 . . . . . 42 LEU H . 53396 1 449 . 1 . 1 42 42 LEU HA H 1 4.208 0.005 . 1 . . . . . 42 LEU HA . 53396 1 450 . 1 . 1 42 42 LEU HB2 H 1 1.740 0.006 . 1 . . . . . 42 LEU HB2 . 53396 1 451 . 1 . 1 42 42 LEU HB3 H 1 1.740 0.006 . 1 . . . . . 42 LEU HB3 . 53396 1 452 . 1 . 1 42 42 LEU HG H 1 1.722 0.000 . 1 . . . . . 42 LEU HG . 53396 1 453 . 1 . 1 42 42 LEU HD11 H 1 0.956 0.000 . 2 . . . . . 42 LEU HD11 . 53396 1 454 . 1 . 1 42 42 LEU HD12 H 1 0.956 0.000 . 2 . . . . . 42 LEU HD12 . 53396 1 455 . 1 . 1 42 42 LEU HD13 H 1 0.956 0.000 . 2 . . . . . 42 LEU HD13 . 53396 1 456 . 1 . 1 42 42 LEU HD21 H 1 0.935 0.000 . 2 . . . . . 42 LEU HD21 . 53396 1 457 . 1 . 1 42 42 LEU HD22 H 1 0.935 0.000 . 2 . . . . . 42 LEU HD22 . 53396 1 458 . 1 . 1 42 42 LEU HD23 H 1 0.935 0.000 . 2 . . . . . 42 LEU HD23 . 53396 1 459 . 1 . 1 42 42 LEU C C 13 178.118 0.000 . 1 . . . . . 42 LEU C . 53396 1 460 . 1 . 1 42 42 LEU CA C 13 57.690 0.000 . 1 . . . . . 42 LEU CA . 53396 1 461 . 1 . 1 42 42 LEU CB C 13 42.184 0.000 . 1 . . . . . 42 LEU CB . 53396 1 462 . 1 . 1 42 42 LEU CG C 13 27.227 0.000 . 1 . . . . . 42 LEU CG . 53396 1 463 . 1 . 1 42 42 LEU CD1 C 13 24.970 0.000 . 2 . . . . . 42 LEU CD1 . 53396 1 464 . 1 . 1 42 42 LEU CD2 C 13 23.889 0.000 . 2 . . . . . 42 LEU CD2 . 53396 1 465 . 1 . 1 42 42 LEU N N 15 121.339 0.010 . 1 . . . . . 42 LEU N . 53396 1 466 . 1 . 1 43 43 ALA H H 1 8.127 0.007 . 1 . . . . . 43 ALA H . 53396 1 467 . 1 . 1 43 43 ALA HA H 1 4.215 0.009 . 1 . . . . . 43 ALA HA . 53396 1 468 . 1 . 1 43 43 ALA HB1 H 1 1.518 0.017 . 1 . . . . . 43 ALA HB1 . 53396 1 469 . 1 . 1 43 43 ALA HB2 H 1 1.518 0.017 . 1 . . . . . 43 ALA HB2 . 53396 1 470 . 1 . 1 43 43 ALA HB3 H 1 1.518 0.017 . 1 . . . . . 43 ALA HB3 . 53396 1 471 . 1 . 1 43 43 ALA C C 13 179.147 0.000 . 1 . . . . . 43 ALA C . 53396 1 472 . 1 . 1 43 43 ALA CA C 13 54.750 0.000 . 1 . . . . . 43 ALA CA . 53396 1 473 . 1 . 1 43 43 ALA CB C 13 18.675 0.000 . 1 . . . . . 43 ALA CB . 53396 1 474 . 1 . 1 43 43 ALA N N 15 122.460 0.001 . 1 . . . . . 43 ALA N . 53396 1 475 . 1 . 1 44 44 ALA H H 1 7.877 0.061 . 1 . . . . . 44 ALA H . 53396 1 476 . 1 . 1 44 44 ALA HA H 1 4.202 0.039 . 1 . . . . . 44 ALA HA . 53396 1 477 . 1 . 1 44 44 ALA HB1 H 1 1.477 0.025 . 1 . . . . . 44 ALA HB1 . 53396 1 478 . 1 . 1 44 44 ALA HB2 H 1 1.477 0.025 . 1 . . . . . 44 ALA HB2 . 53396 1 479 . 1 . 1 44 44 ALA HB3 H 1 1.477 0.025 . 1 . . . . . 44 ALA HB3 . 53396 1 480 . 1 . 1 44 44 ALA C C 13 178.956 0.000 . 1 . . . . . 44 ALA C . 53396 1 481 . 1 . 1 44 44 ALA CA C 13 54.570 0.000 . 1 . . . . . 44 ALA CA . 53396 1 482 . 1 . 1 44 44 ALA CB C 13 18.734 0.000 . 1 . . . . . 44 ALA CB . 53396 1 483 . 1 . 1 44 44 ALA N N 15 121.330 0.002 . 1 . . . . . 44 ALA N . 53396 1 484 . 1 . 1 45 45 LEU H H 1 7.905 0.040 . 1 . . . . . 45 LEU H . 53396 1 485 . 1 . 1 45 45 LEU HA H 1 4.164 0.020 . 1 . . . . . 45 LEU HA . 53396 1 486 . 1 . 1 45 45 LEU HB2 H 1 1.750 0.023 . 1 . . . . . 45 LEU HB2 . 53396 1 487 . 1 . 1 45 45 LEU HB3 H 1 1.750 0.023 . 1 . . . . . 45 LEU HB3 . 53396 1 488 . 1 . 1 45 45 LEU HG H 1 1.726 0.000 . 1 . . . . . 45 LEU HG . 53396 1 489 . 1 . 1 45 45 LEU HD11 H 1 0.946 0.000 . 2 . . . . . 45 LEU HD11 . 53396 1 490 . 1 . 1 45 45 LEU HD12 H 1 0.946 0.000 . 2 . . . . . 45 LEU HD12 . 53396 1 491 . 1 . 1 45 45 LEU HD13 H 1 0.946 0.000 . 2 . . . . . 45 LEU HD13 . 53396 1 492 . 1 . 1 45 45 LEU HD21 H 1 0.946 0.000 . 2 . . . . . 45 LEU HD21 . 53396 1 493 . 1 . 1 45 45 LEU HD22 H 1 0.946 0.000 . 2 . . . . . 45 LEU HD22 . 53396 1 494 . 1 . 1 45 45 LEU HD23 H 1 0.946 0.000 . 2 . . . . . 45 LEU HD23 . 53396 1 495 . 1 . 1 45 45 LEU C C 13 177.971 0.000 . 1 . . . . . 45 LEU C . 53396 1 496 . 1 . 1 45 45 LEU CA C 13 57.640 0.000 . 1 . . . . . 45 LEU CA . 53396 1 497 . 1 . 1 45 45 LEU CB C 13 42.961 0.000 . 1 . . . . . 45 LEU CB . 53396 1 498 . 1 . 1 45 45 LEU CG C 13 27.179 0.000 . 1 . . . . . 45 LEU CG . 53396 1 499 . 1 . 1 45 45 LEU CD1 C 13 25.064 0.000 . 2 . . . . . 45 LEU CD1 . 53396 1 500 . 1 . 1 45 45 LEU CD2 C 13 23.983 0.000 . 2 . . . . . 45 LEU CD2 . 53396 1 501 . 1 . 1 45 45 LEU N N 15 120.628 0.002 . 1 . . . . . 45 LEU N . 53396 1 502 . 1 . 1 46 46 LYS H H 1 8.013 0.019 . 1 . . . . . 46 LYS H . 53396 1 503 . 1 . 1 46 46 LYS HA H 1 4.269 0.059 . 1 . . . . . 46 LYS HA . 53396 1 504 . 1 . 1 46 46 LYS HB2 H 1 1.759 0.000 . 1 . . . . . 46 LYS HB2 . 53396 1 505 . 1 . 1 46 46 LYS HB3 H 1 1.759 0.000 . 1 . . . . . 46 LYS HB3 . 53396 1 506 . 1 . 1 46 46 LYS C C 13 177.433 0.000 . 1 . . . . . 46 LYS C . 53396 1 507 . 1 . 1 46 46 LYS CA C 13 59.570 0.000 . 1 . . . . . 46 LYS CA . 53396 1 508 . 1 . 1 46 46 LYS CB C 13 32.871 0.000 . 1 . . . . . 46 LYS CB . 53396 1 509 . 1 . 1 46 46 LYS N N 15 119.861 0.002 . 1 . . . . . 46 LYS N . 53396 1 510 . 1 . 1 47 47 LYS H H 1 7.965 0.020 . 1 . . . . . 47 LYS H . 53396 1 511 . 1 . 1 47 47 LYS HA H 1 4.250 0.069 . 1 . . . . . 47 LYS HA . 53396 1 512 . 1 . 1 47 47 LYS HB2 H 1 2.002 0.039 . 1 . . . . . 47 LYS HB2 . 53396 1 513 . 1 . 1 47 47 LYS HB3 H 1 2.002 0.039 . 1 . . . . . 47 LYS HB3 . 53396 1 514 . 1 . 1 47 47 LYS C C 13 176.888 0.000 . 1 . . . . . 47 LYS C . 53396 1 515 . 1 . 1 47 47 LYS CA C 13 61.250 0.000 . 1 . . . . . 47 LYS CA . 53396 1 516 . 1 . 1 47 47 LYS CB C 13 36.647 0.000 . 1 . . . . . 47 LYS CB . 53396 1 517 . 1 . 1 47 47 LYS N N 15 118.039 0.001 . 1 . . . . . 47 LYS N . 53396 1 518 . 1 . 1 48 48 HIS H H 1 8.706 0.006 . 1 . . . . . 48 HIS H . 53396 1 519 . 1 . 1 48 48 HIS HA H 1 4.666 0.033 . 1 . . . . . 48 HIS HA . 53396 1 520 . 1 . 1 48 48 HIS HB2 H 1 3.420 0.016 . 2 . . . . . 48 HIS HB2 . 53396 1 521 . 1 . 1 48 48 HIS HB3 H 1 3.520 0.000 . 2 . . . . . 48 HIS HB3 . 53396 1 522 . 1 . 1 48 48 HIS HD2 H 1 6.608 0.004 . 1 . . . . . 48 HIS HD2 . 53396 1 523 . 1 . 1 48 48 HIS HE1 H 1 8.620 0.000 . 1 . . . . . 48 HIS HE1 . 53396 1 524 . 1 . 1 48 48 HIS C C 13 175.713 0.000 . 1 . . . . . 48 HIS C . 53396 1 525 . 1 . 1 48 48 HIS CA C 13 57.880 0.000 . 1 . . . . . 48 HIS CA . 53396 1 526 . 1 . 1 48 48 HIS CB C 13 28.326 0.000 . 1 . . . . . 48 HIS CB . 53396 1 527 . 1 . 1 48 48 HIS CD2 C 13 119.619 0.000 . 1 . . . . . 48 HIS CD2 . 53396 1 528 . 1 . 1 48 48 HIS CE1 C 13 137.762 0.000 . 5 . . . . . 48 HIS CE1 . 53396 1 529 . 1 . 1 48 48 HIS N N 15 120.499 0.066 . 1 . . . . . 48 HIS N . 53396 1 530 . 1 . 1 49 49 HIS H H 1 8.321 0.046 . 1 . . . . . 49 HIS H . 53396 1 531 . 1 . 1 49 49 HIS HA H 1 4.706 0.005 . 1 . . . . . 49 HIS HA . 53396 1 532 . 1 . 1 49 49 HIS HB2 H 1 3.404 0.000 . 2 . . . . . 49 HIS HB2 . 53396 1 533 . 1 . 1 49 49 HIS HB3 H 1 3.394 0.010 . 2 . . . . . 49 HIS HB3 . 53396 1 534 . 1 . 1 49 49 HIS HD2 H 1 7.394 0.000 . 1 . . . . . 49 HIS HD2 . 53396 1 535 . 1 . 1 49 49 HIS HE1 H 1 8.620 0.000 . 1 . . . . . 49 HIS HE1 . 53396 1 536 . 1 . 1 49 49 HIS C C 13 175.646 0.000 . 1 . . . . . 49 HIS C . 53396 1 537 . 1 . 1 49 49 HIS CA C 13 56.471 0.000 . 1 . . . . . 49 HIS CA . 53396 1 538 . 1 . 1 49 49 HIS CB C 13 29.358 0.000 . 1 . . . . . 49 HIS CB . 53396 1 539 . 1 . 1 49 49 HIS CD2 C 13 120.327 0.000 . 5 . . . . . 49 HIS CD2 . 53396 1 540 . 1 . 1 49 49 HIS CE1 C 13 137.762 0.000 . 5 . . . . . 49 HIS CE1 . 53396 1 541 . 1 . 1 49 49 HIS N N 15 120.450 0.001 . 1 . . . . . 49 HIS N . 53396 1 542 . 1 . 1 50 50 GLU H H 1 8.344 0.005 . 1 . . . . . 50 GLU H . 53396 1 543 . 1 . 1 50 50 GLU HA H 1 4.092 0.028 . 1 . . . . . 50 GLU HA . 53396 1 544 . 1 . 1 50 50 GLU HB2 H 1 1.959 0.048 . 1 . . . . . 50 GLU HB2 . 53396 1 545 . 1 . 1 50 50 GLU HB3 H 1 1.959 0.048 . 1 . . . . . 50 GLU HB3 . 53396 1 546 . 1 . 1 50 50 GLU HG2 H 1 2.274 0.000 . 1 . . . . . 50 GLU HG2 . 53396 1 547 . 1 . 1 50 50 GLU HG3 H 1 2.274 0.000 . 1 . . . . . 50 GLU HG3 . 53396 1 548 . 1 . 1 50 50 GLU C C 13 176.987 0.000 . 1 . . . . . 50 GLU C . 53396 1 549 . 1 . 1 50 50 GLU CA C 13 61.270 0.000 . 1 . . . . . 50 GLU CA . 53396 1 550 . 1 . 1 50 50 GLU CB C 13 30.896 0.000 . 1 . . . . . 50 GLU CB . 53396 1 551 . 1 . 1 50 50 GLU CG C 13 36.126 0.000 . 1 . . . . . 50 GLU CG . 53396 1 552 . 1 . 1 50 50 GLU N N 15 122.000 0.001 . 1 . . . . . 50 GLU N . 53396 1 553 . 1 . 1 51 51 GLU H H 1 8.845 0.012 . 1 . . . . . 51 GLU H . 53396 1 554 . 1 . 1 51 51 GLU HA H 1 3.876 0.055 . 1 . . . . . 51 GLU HA . 53396 1 555 . 1 . 1 51 51 GLU HB2 H 1 1.959 0.022 . 1 . . . . . 51 GLU HB2 . 53396 1 556 . 1 . 1 51 51 GLU HB3 H 1 1.959 0.022 . 1 . . . . . 51 GLU HB3 . 53396 1 557 . 1 . 1 51 51 GLU HG2 H 1 2.137 0.000 . 1 . . . . . 51 GLU HG2 . 53396 1 558 . 1 . 1 51 51 GLU HG3 H 1 2.137 0.000 . 1 . . . . . 51 GLU HG3 . 53396 1 559 . 1 . 1 51 51 GLU C C 13 179.064 0.000 . 1 . . . . . 51 GLU C . 53396 1 560 . 1 . 1 51 51 GLU CA C 13 61.018 0.000 . 1 . . . . . 51 GLU CA . 53396 1 561 . 1 . 1 51 51 GLU N N 15 120.071 0.012 . 1 . . . . . 51 GLU N . 53396 1 562 . 1 . 1 52 52 GLU H H 1 8.362 0.019 . 1 . . . . . 52 GLU H . 53396 1 563 . 1 . 1 52 52 GLU HA H 1 4.279 0.043 . 1 . . . . . 52 GLU HA . 53396 1 564 . 1 . 1 52 52 GLU HB2 H 1 2.099 0.032 . 1 . . . . . 52 GLU HB2 . 53396 1 565 . 1 . 1 52 52 GLU HB3 H 1 2.099 0.032 . 1 . . . . . 52 GLU HB3 . 53396 1 566 . 1 . 1 52 52 GLU HG2 H 1 2.337 0.000 . 1 . . . . . 52 GLU HG2 . 53396 1 567 . 1 . 1 52 52 GLU HG3 H 1 2.337 0.000 . 1 . . . . . 52 GLU HG3 . 53396 1 568 . 1 . 1 52 52 GLU C C 13 179.086 0.000 . 1 . . . . . 52 GLU C . 53396 1 569 . 1 . 1 52 52 GLU CA C 13 59.170 0.000 . 1 . . . . . 52 GLU CA . 53396 1 570 . 1 . 1 52 52 GLU CB C 13 30.301 0.000 . 1 . . . . . 52 GLU CB . 53396 1 571 . 1 . 1 52 52 GLU CG C 13 36.124 0.000 . 1 . . . . . 52 GLU CG . 53396 1 572 . 1 . 1 52 52 GLU N N 15 119.941 0.002 . 1 . . . . . 52 GLU N . 53396 1 573 . 1 . 1 53 53 ILE H H 1 7.967 0.004 . 1 . . . . . 53 ILE H . 53396 1 574 . 1 . 1 53 53 ILE HA H 1 4.121 0.050 . 1 . . . . . 53 ILE HA . 53396 1 575 . 1 . 1 53 53 ILE HB H 1 2.001 0.032 . 1 . . . . . 53 ILE HB . 53396 1 576 . 1 . 1 53 53 ILE HG12 H 1 1.894 0.000 . 2 . . . . . 53 ILE HG12 . 53396 1 577 . 1 . 1 53 53 ILE HG13 H 1 1.076 0.000 . 2 . . . . . 53 ILE HG13 . 53396 1 578 . 1 . 1 53 53 ILE HG21 H 1 1.025 0.000 . 1 . . . . . 53 ILE HG21 . 53396 1 579 . 1 . 1 53 53 ILE HG22 H 1 1.025 0.000 . 1 . . . . . 53 ILE HG22 . 53396 1 580 . 1 . 1 53 53 ILE HG23 H 1 1.025 0.000 . 1 . . . . . 53 ILE HG23 . 53396 1 581 . 1 . 1 53 53 ILE HD11 H 1 0.945 0.000 . 1 . . . . . 53 ILE HD11 . 53396 1 582 . 1 . 1 53 53 ILE HD12 H 1 0.945 0.000 . 1 . . . . . 53 ILE HD12 . 53396 1 583 . 1 . 1 53 53 ILE HD13 H 1 0.945 0.000 . 1 . . . . . 53 ILE HD13 . 53396 1 584 . 1 . 1 53 53 ILE C C 13 179.196 0.000 . 1 . . . . . 53 ILE C . 53396 1 585 . 1 . 1 53 53 ILE CA C 13 67.359 0.000 . 1 . . . . . 53 ILE CA . 53396 1 586 . 1 . 1 53 53 ILE CB C 13 41.855 0.000 . 1 . . . . . 53 ILE CB . 53396 1 587 . 1 . 1 53 53 ILE CG1 C 13 31.328 0.000 . 1 . . . . . 53 ILE CG1 . 53396 1 588 . 1 . 1 53 53 ILE CG2 C 13 17.174 0.000 . 1 . . . . . 53 ILE CG2 . 53396 1 589 . 1 . 1 53 53 ILE CD1 C 13 15.032 0.000 . 1 . . . . . 53 ILE CD1 . 53396 1 590 . 1 . 1 53 53 ILE N N 15 122.639 0.004 . 1 . . . . . 53 ILE N . 53396 1 591 . 1 . 1 54 54 VAL H H 1 7.975 0.009 . 1 . . . . . 54 VAL H . 53396 1 592 . 1 . 1 54 54 VAL HA H 1 4.152 0.024 . 1 . . . . . 54 VAL HA . 53396 1 593 . 1 . 1 54 54 VAL HB H 1 2.047 0.039 . 1 . . . . . 54 VAL HB . 53396 1 594 . 1 . 1 54 54 VAL HG11 H 1 0.936 0.000 . 1 . . . . . 54 VAL HG11 . 53396 1 595 . 1 . 1 54 54 VAL HG12 H 1 0.936 0.000 . 1 . . . . . 54 VAL HG12 . 53396 1 596 . 1 . 1 54 54 VAL HG13 H 1 0.936 0.000 . 1 . . . . . 54 VAL HG13 . 53396 1 597 . 1 . 1 54 54 VAL HG21 H 1 0.936 0.000 . 1 . . . . . 54 VAL HG21 . 53396 1 598 . 1 . 1 54 54 VAL HG22 H 1 0.936 0.000 . 1 . . . . . 54 VAL HG22 . 53396 1 599 . 1 . 1 54 54 VAL HG23 H 1 0.936 0.000 . 1 . . . . . 54 VAL HG23 . 53396 1 600 . 1 . 1 54 54 VAL C C 13 176.960 0.000 . 1 . . . . . 54 VAL C . 53396 1 601 . 1 . 1 54 54 VAL CA C 13 61.830 0.000 . 1 . . . . . 54 VAL CA . 53396 1 602 . 1 . 1 54 54 VAL CB C 13 33.320 0.000 . 1 . . . . . 54 VAL CB . 53396 1 603 . 1 . 1 54 54 VAL CG1 C 13 21.334 0.000 . 2 . . . . . 54 VAL CG1 . 53396 1 604 . 1 . 1 54 54 VAL CG2 C 13 20.340 0.000 . 2 . . . . . 54 VAL CG2 . 53396 1 605 . 1 . 1 54 54 VAL N N 15 118.212 0.089 . 1 . . . . . 54 VAL N . 53396 1 606 . 1 . 1 55 55 HIS H H 1 8.220 0.018 . 1 . . . . . 55 HIS H . 53396 1 607 . 1 . 1 55 55 HIS HA H 1 4.396 0.074 . 1 . . . . . 55 HIS HA . 53396 1 608 . 1 . 1 55 55 HIS HB2 H 1 3.374 0.026 . 2 . . . . . 55 HIS HB2 . 53396 1 609 . 1 . 1 55 55 HIS HB3 H 1 3.123 0.000 . 2 . . . . . 55 HIS HB3 . 53396 1 610 . 1 . 1 55 55 HIS HD2 H 1 7.136 0.003 . 1 . . . . . 55 HIS HD2 . 53396 1 611 . 1 . 1 55 55 HIS HE1 H 1 8.655 0.036 . 1 . . . . . 55 HIS HE1 . 53396 1 612 . 1 . 1 55 55 HIS C C 13 177.570 0.000 . 1 . . . . . 55 HIS C . 53396 1 613 . 1 . 1 55 55 HIS CA C 13 56.785 0.000 . 1 . . . . . 55 HIS CA . 53396 1 614 . 1 . 1 55 55 HIS CB C 13 30.831 0.000 . 1 . . . . . 55 HIS CB . 53396 1 615 . 1 . 1 55 55 HIS CD2 C 13 120.552 0.000 . 1 . . . . . 55 HIS CD2 . 53396 1 616 . 1 . 1 55 55 HIS CE1 C 13 137.762 0.000 . 5 . . . . . 55 HIS CE1 . 53396 1 617 . 1 . 1 55 55 HIS N N 15 116.820 0.006 . 1 . . . . . 55 HIS N . 53396 1 618 . 1 . 1 56 56 HIS H H 1 7.917 0.021 . 1 . . . . . 56 HIS H . 53396 1 619 . 1 . 1 56 56 HIS HA H 1 4.681 0.028 . 1 . . . . . 56 HIS HA . 53396 1 620 . 1 . 1 56 56 HIS HB2 H 1 3.419 0.043 . 1 . . . . . 56 HIS HB2 . 53396 1 621 . 1 . 1 56 56 HIS HB3 H 1 3.419 0.043 . 1 . . . . . 56 HIS HB3 . 53396 1 622 . 1 . 1 56 56 HIS HD2 H 1 7.394 0.000 . 1 . . . . . 56 HIS HD2 . 53396 1 623 . 1 . 1 56 56 HIS HE1 H 1 8.655 0.036 . 1 . . . . . 56 HIS HE1 . 53396 1 624 . 1 . 1 56 56 HIS C C 13 175.779 0.000 . 1 . . . . . 56 HIS C . 53396 1 625 . 1 . 1 56 56 HIS CA C 13 57.890 0.000 . 1 . . . . . 56 HIS CA . 53396 1 626 . 1 . 1 56 56 HIS CB C 13 28.480 0.000 . 1 . . . . . 56 HIS CB . 53396 1 627 . 1 . 1 56 56 HIS CD2 C 13 120.327 0.000 . 5 . . . . . 56 HIS CD2 . 53396 1 628 . 1 . 1 56 56 HIS CE1 C 13 137.762 0.000 . 5 . . . . . 56 HIS CE1 . 53396 1 629 . 1 . 1 56 56 HIS N N 15 118.491 0.005 . 1 . . . . . 56 HIS N . 53396 1 630 . 1 . 1 57 57 LYS H H 1 8.525 0.013 . 1 . . . . . 57 LYS H . 53396 1 631 . 1 . 1 57 57 LYS HA H 1 4.203 0.026 . 1 . . . . . 57 LYS HA . 53396 1 632 . 1 . 1 57 57 LYS HB2 H 1 2.318 0.008 . 2 . . . . . 57 LYS HB2 . 53396 1 633 . 1 . 1 57 57 LYS HB3 H 1 2.035 0.029 . 2 . . . . . 57 LYS HB3 . 53396 1 634 . 1 . 1 57 57 LYS HG2 H 1 1.746 0.000 . 1 . . . . . 57 LYS HG2 . 53396 1 635 . 1 . 1 57 57 LYS HG3 H 1 1.746 0.000 . 1 . . . . . 57 LYS HG3 . 53396 1 636 . 1 . 1 57 57 LYS HD2 H 1 1.471 0.000 . 1 . . . . . 57 LYS HD2 . 53396 1 637 . 1 . 1 57 57 LYS HD3 H 1 1.471 0.000 . 1 . . . . . 57 LYS HD3 . 53396 1 638 . 1 . 1 57 57 LYS HE2 H 1 3.020 0.000 . 1 . . . . . 57 LYS HE2 . 53396 1 639 . 1 . 1 57 57 LYS HE3 H 1 3.020 0.000 . 1 . . . . . 57 LYS HE3 . 53396 1 640 . 1 . 1 57 57 LYS C C 13 178.974 0.000 . 1 . . . . . 57 LYS C . 53396 1 641 . 1 . 1 57 57 LYS CA C 13 60.150 0.000 . 1 . . . . . 57 LYS CA . 53396 1 642 . 1 . 1 57 57 LYS CB C 13 32.169 0.000 . 1 . . . . . 57 LYS CB . 53396 1 643 . 1 . 1 57 57 LYS CG C 13 25.098 0.000 . 1 . . . . . 57 LYS CG . 53396 1 644 . 1 . 1 57 57 LYS CD C 13 29.189 0.000 . 1 . . . . . 57 LYS CD . 53396 1 645 . 1 . 1 57 57 LYS CE C 13 42.162 0.000 . 1 . . . . . 57 LYS CE . 53396 1 646 . 1 . 1 57 57 LYS N N 15 119.758 0.018 . 1 . . . . . 57 LYS N . 53396 1 647 . 1 . 1 58 58 LYS H H 1 8.744 0.017 . 1 . . . . . 58 LYS H . 53396 1 648 . 1 . 1 58 58 LYS HA H 1 4.050 0.047 . 1 . . . . . 58 LYS HA . 53396 1 649 . 1 . 1 58 58 LYS HB2 H 1 1.702 0.022 . 1 . . . . . 58 LYS HB2 . 53396 1 650 . 1 . 1 58 58 LYS HB3 H 1 1.702 0.022 . 1 . . . . . 58 LYS HB3 . 53396 1 651 . 1 . 1 58 58 LYS HG2 H 1 1.420 0.000 . 1 . . . . . 58 LYS HG2 . 53396 1 652 . 1 . 1 58 58 LYS HG3 H 1 1.420 0.000 . 1 . . . . . 58 LYS HG3 . 53396 1 653 . 1 . 1 58 58 LYS C C 13 178.940 0.000 . 1 . . . . . 58 LYS C . 53396 1 654 . 1 . 1 58 58 LYS CA C 13 58.480 0.000 . 1 . . . . . 58 LYS CA . 53396 1 655 . 1 . 1 58 58 LYS CB C 13 31.314 0.000 . 1 . . . . . 58 LYS CB . 53396 1 656 . 1 . 1 58 58 LYS N N 15 121.538 0.006 . 1 . . . . . 58 LYS N . 53396 1 657 . 1 . 1 59 59 GLU H H 1 8.958 0.010 . 1 . . . . . 59 GLU H . 53396 1 658 . 1 . 1 59 59 GLU HA H 1 4.133 0.025 . 1 . . . . . 59 GLU HA . 53396 1 659 . 1 . 1 59 59 GLU HB2 H 1 2.112 0.013 . 1 . . . . . 59 GLU HB2 . 53396 1 660 . 1 . 1 59 59 GLU HB3 H 1 2.112 0.013 . 1 . . . . . 59 GLU HB3 . 53396 1 661 . 1 . 1 59 59 GLU HG2 H 1 2.410 0.000 . 2 . . . . . 59 GLU HG2 . 53396 1 662 . 1 . 1 59 59 GLU HG3 H 1 2.678 0.000 . 2 . . . . . 59 GLU HG3 . 53396 1 663 . 1 . 1 59 59 GLU C C 13 178.725 0.000 . 1 . . . . . 59 GLU C . 53396 1 664 . 1 . 1 59 59 GLU CA C 13 59.558 0.000 . 1 . . . . . 59 GLU CA . 53396 1 665 . 1 . 1 59 59 GLU CB C 13 27.618 0.000 . 1 . . . . . 59 GLU CB . 53396 1 666 . 1 . 1 59 59 GLU CG C 13 36.566 0.000 . 1 . . . . . 59 GLU CG . 53396 1 667 . 1 . 1 59 59 GLU N N 15 119.420 0.023 . 1 . . . . . 59 GLU N . 53396 1 668 . 1 . 1 60 60 ILE H H 1 8.229 0.019 . 1 . . . . . 60 ILE H . 53396 1 669 . 1 . 1 60 60 ILE HB H 1 1.817 0.000 . 1 . . . . . 60 ILE HB . 53396 1 670 . 1 . 1 60 60 ILE HG21 H 1 1.150 0.000 . 1 . . . . . 60 ILE HG21 . 53396 1 671 . 1 . 1 60 60 ILE HG22 H 1 1.150 0.000 . 1 . . . . . 60 ILE HG22 . 53396 1 672 . 1 . 1 60 60 ILE HG23 H 1 1.150 0.000 . 1 . . . . . 60 ILE HG23 . 53396 1 673 . 1 . 1 60 60 ILE HD11 H 1 0.963 0.000 . 1 . . . . . 60 ILE HD11 . 53396 1 674 . 1 . 1 60 60 ILE HD12 H 1 0.963 0.000 . 1 . . . . . 60 ILE HD12 . 53396 1 675 . 1 . 1 60 60 ILE HD13 H 1 0.963 0.000 . 1 . . . . . 60 ILE HD13 . 53396 1 676 . 1 . 1 60 60 ILE C C 13 177.076 0.000 . 1 . . . . . 60 ILE C . 53396 1 677 . 1 . 1 60 60 ILE CA C 13 67.343 0.000 . 1 . . . . . 60 ILE CA . 53396 1 678 . 1 . 1 60 60 ILE CB C 13 38.857 0.000 . 1 . . . . . 60 ILE CB . 53396 1 679 . 1 . 1 60 60 ILE N N 15 120.985 0.013 . 1 . . . . . 60 ILE N . 53396 1 680 . 1 . 1 61 61 GLU H H 1 7.985 0.006 . 1 . . . . . 61 GLU H . 53396 1 681 . 1 . 1 61 61 GLU CB C 13 30.996 0.000 . 1 . . . . . 61 GLU CB . 53396 1 682 . 1 . 1 61 61 GLU N N 15 119.649 0.002 . 1 . . . . . 61 GLU N . 53396 1 683 . 1 . 1 62 62 ARG H H 1 8.310 0.006 . 1 . . . . . 62 ARG H . 53396 1 684 . 1 . 1 62 62 ARG HA H 1 4.369 0.031 . 1 . . . . . 62 ARG HA . 53396 1 685 . 1 . 1 62 62 ARG HB2 H 1 1.716 0.001 . 2 . . . . . 62 ARG HB2 . 53396 1 686 . 1 . 1 62 62 ARG HB3 H 1 1.718 0.003 . 2 . . . . . 62 ARG HB3 . 53396 1 687 . 1 . 1 62 62 ARG C C 13 178.887 0.000 . 1 . . . . . 62 ARG C . 53396 1 688 . 1 . 1 62 62 ARG CA C 13 60.900 0.000 . 1 . . . . . 62 ARG CA . 53396 1 689 . 1 . 1 62 62 ARG N N 15 123.103 0.044 . 1 . . . . . 62 ARG N . 53396 1 690 . 1 . 1 63 63 LEU H H 1 8.573 0.016 . 1 . . . . . 63 LEU H . 53396 1 691 . 1 . 1 63 63 LEU HA H 1 4.612 0.028 . 1 . . . . . 63 LEU HA . 53396 1 692 . 1 . 1 63 63 LEU HD11 H 1 0.869 0.000 . 1 . . . . . 63 LEU HD11 . 53396 1 693 . 1 . 1 63 63 LEU HD12 H 1 0.869 0.000 . 1 . . . . . 63 LEU HD12 . 53396 1 694 . 1 . 1 63 63 LEU HD13 H 1 0.869 0.000 . 1 . . . . . 63 LEU HD13 . 53396 1 695 . 1 . 1 63 63 LEU C C 13 177.720 0.000 . 1 . . . . . 63 LEU C . 53396 1 696 . 1 . 1 63 63 LEU CA C 13 59.079 0.000 . 1 . . . . . 63 LEU CA . 53396 1 697 . 1 . 1 63 63 LEU CB C 13 42.695 0.000 . 1 . . . . . 63 LEU CB . 53396 1 698 . 1 . 1 63 63 LEU N N 15 120.336 0.180 . 1 . . . . . 63 LEU N . 53396 1 699 . 1 . 1 64 64 GLN H H 1 8.595 0.013 . 1 . . . . . 64 GLN H . 53396 1 700 . 1 . 1 64 64 GLN HA H 1 4.216 0.020 . 1 . . . . . 64 GLN HA . 53396 1 701 . 1 . 1 64 64 GLN HB2 H 1 2.079 0.000 . 1 . . . . . 64 GLN HB2 . 53396 1 702 . 1 . 1 64 64 GLN HB3 H 1 2.079 0.000 . 1 . . . . . 64 GLN HB3 . 53396 1 703 . 1 . 1 64 64 GLN HG2 H 1 2.399 0.000 . 1 . . . . . 64 GLN HG2 . 53396 1 704 . 1 . 1 64 64 GLN HG3 H 1 2.399 0.000 . 1 . . . . . 64 GLN HG3 . 53396 1 705 . 1 . 1 64 64 GLN HE21 H 1 7.498 0.000 . 1 . . . . . 64 GLN HE21 . 53396 1 706 . 1 . 1 64 64 GLN HE22 H 1 6.862 0.000 . 1 . . . . . 64 GLN HE22 . 53396 1 707 . 1 . 1 64 64 GLN C C 13 177.954 0.000 . 1 . . . . . 64 GLN C . 53396 1 708 . 1 . 1 64 64 GLN CA C 13 58.974 0.000 . 1 . . . . . 64 GLN CA . 53396 1 709 . 1 . 1 64 64 GLN CB C 13 29.817 0.000 . 1 . . . . . 64 GLN CB . 53396 1 710 . 1 . 1 64 64 GLN CG C 13 36.498 0.000 . 1 . . . . . 64 GLN CG . 53396 1 711 . 1 . 1 64 64 GLN CD C 13 179.511 0.000 . 1 . . . . . 64 GLN CD . 53396 1 712 . 1 . 1 64 64 GLN N N 15 120.311 0.042 . 1 . . . . . 64 GLN N . 53396 1 713 . 1 . 1 64 64 GLN NE2 N 15 111.733 0.005 . 1 . . . . . 64 GLN NE2 . 53396 1 714 . 1 . 1 65 65 LYS H H 1 7.667 0.005 . 1 . . . . . 65 LYS H . 53396 1 715 . 1 . 1 65 65 LYS HA H 1 4.052 0.015 . 1 . . . . . 65 LYS HA . 53396 1 716 . 1 . 1 65 65 LYS HB2 H 1 1.444 0.000 . 1 . . . . . 65 LYS HB2 . 53396 1 717 . 1 . 1 65 65 LYS HB3 H 1 1.444 0.000 . 1 . . . . . 65 LYS HB3 . 53396 1 718 . 1 . 1 65 65 LYS HE2 H 1 2.978 0.000 . 1 . . . . . 65 LYS HE2 . 53396 1 719 . 1 . 1 65 65 LYS HE3 H 1 2.978 0.000 . 1 . . . . . 65 LYS HE3 . 53396 1 720 . 1 . 1 65 65 LYS C C 13 178.141 0.000 . 1 . . . . . 65 LYS C . 53396 1 721 . 1 . 1 65 65 LYS CA C 13 58.310 0.000 . 1 . . . . . 65 LYS CA . 53396 1 722 . 1 . 1 65 65 LYS CE C 13 42.489 0.000 . 1 . . . . . 65 LYS CE . 53396 1 723 . 1 . 1 65 65 LYS N N 15 119.551 0.009 . 1 . . . . . 65 LYS N . 53396 1 724 . 1 . 1 66 66 GLU H H 1 7.852 0.000 . 1 . . . . . 66 GLU H . 53396 1 725 . 1 . 1 66 66 GLU C C 13 178.110 0.000 . 1 . . . . . 66 GLU C . 53396 1 726 . 1 . 1 66 66 GLU CA C 13 58.552 0.000 . 1 . . . . . 66 GLU CA . 53396 1 727 . 1 . 1 66 66 GLU N N 15 118.629 0.000 . 1 . . . . . 66 GLU N . 53396 1 728 . 1 . 1 67 67 ILE H H 1 7.840 0.027 . 1 . . . . . 67 ILE H . 53396 1 729 . 1 . 1 67 67 ILE C C 13 176.362 0.000 . 1 . . . . . 67 ILE C . 53396 1 730 . 1 . 1 67 67 ILE CA C 13 66.664 0.000 . 1 . . . . . 67 ILE CA . 53396 1 731 . 1 . 1 67 67 ILE N N 15 118.276 0.000 . 1 . . . . . 67 ILE N . 53396 1 732 . 1 . 1 68 68 GLU H H 1 7.588 0.006 . 1 . . . . . 68 GLU H . 53396 1 733 . 1 . 1 68 68 GLU HA H 1 4.002 0.018 . 1 . . . . . 68 GLU HA . 53396 1 734 . 1 . 1 68 68 GLU HB2 H 1 1.981 0.044 . 2 . . . . . 68 GLU HB2 . 53396 1 735 . 1 . 1 68 68 GLU HB3 H 1 1.725 0.009 . 2 . . . . . 68 GLU HB3 . 53396 1 736 . 1 . 1 68 68 GLU HG2 H 1 2.177 0.000 . 1 . . . . . 68 GLU HG2 . 53396 1 737 . 1 . 1 68 68 GLU HG3 H 1 2.177 0.000 . 1 . . . . . 68 GLU HG3 . 53396 1 738 . 1 . 1 68 68 GLU C C 13 178.401 0.000 . 1 . . . . . 68 GLU C . 53396 1 739 . 1 . 1 68 68 GLU CA C 13 60.130 0.000 . 1 . . . . . 68 GLU CA . 53396 1 740 . 1 . 1 68 68 GLU CB C 13 32.679 0.000 . 1 . . . . . 68 GLU CB . 53396 1 741 . 1 . 1 68 68 GLU N N 15 118.040 0.026 . 1 . . . . . 68 GLU N . 53396 1 742 . 1 . 1 69 69 ARG H H 1 8.373 0.017 . 1 . . . . . 69 ARG H . 53396 1 743 . 1 . 1 69 69 ARG C C 13 178.292 0.000 . 1 . . . . . 69 ARG C . 53396 1 744 . 1 . 1 69 69 ARG CA C 13 59.500 0.000 . 1 . . . . . 69 ARG CA . 53396 1 745 . 1 . 1 69 69 ARG N N 15 119.285 0.000 . 1 . . . . . 69 ARG N . 53396 1 746 . 1 . 1 70 70 HIS H H 1 7.870 0.009 . 1 . . . . . 70 HIS H . 53396 1 747 . 1 . 1 70 70 HIS HA H 1 4.129 0.015 . 1 . . . . . 70 HIS HA . 53396 1 748 . 1 . 1 70 70 HIS HB2 H 1 3.374 0.000 . 1 . . . . . 70 HIS HB2 . 53396 1 749 . 1 . 1 70 70 HIS HB3 H 1 3.374 0.000 . 1 . . . . . 70 HIS HB3 . 53396 1 750 . 1 . 1 70 70 HIS HD2 H 1 7.394 0.000 . 1 . . . . . 70 HIS HD2 . 53396 1 751 . 1 . 1 70 70 HIS HE1 H 1 8.620 0.000 . 1 . . . . . 70 HIS HE1 . 53396 1 752 . 1 . 1 70 70 HIS C C 13 177.316 0.000 . 1 . . . . . 70 HIS C . 53396 1 753 . 1 . 1 70 70 HIS CA C 13 60.080 0.000 . 1 . . . . . 70 HIS CA . 53396 1 754 . 1 . 1 70 70 HIS CB C 13 29.360 0.000 . 1 . . . . . 70 HIS CB . 53396 1 755 . 1 . 1 70 70 HIS CD2 C 13 120.327 0.000 . 5 . . . . . 70 HIS CD2 . 53396 1 756 . 1 . 1 70 70 HIS CE1 C 13 137.762 0.000 . 5 . . . . . 70 HIS CE1 . 53396 1 757 . 1 . 1 70 70 HIS N N 15 119.921 0.001 . 1 . . . . . 70 HIS N . 53396 1 758 . 1 . 1 71 71 LYS H H 1 8.080 0.017 . 1 . . . . . 71 LYS H . 53396 1 759 . 1 . 1 71 71 LYS HA H 1 4.361 0.051 . 1 . . . . . 71 LYS HA . 53396 1 760 . 1 . 1 71 71 LYS HB2 H 1 1.791 0.004 . 1 . . . . . 71 LYS HB2 . 53396 1 761 . 1 . 1 71 71 LYS HB3 H 1 1.791 0.004 . 1 . . . . . 71 LYS HB3 . 53396 1 762 . 1 . 1 71 71 LYS HG2 H 1 1.456 0.000 . 1 . . . . . 71 LYS HG2 . 53396 1 763 . 1 . 1 71 71 LYS HG3 H 1 1.456 0.000 . 1 . . . . . 71 LYS HG3 . 53396 1 764 . 1 . 1 71 71 LYS HD2 H 1 1.664 0.000 . 1 . . . . . 71 LYS HD2 . 53396 1 765 . 1 . 1 71 71 LYS HD3 H 1 1.664 0.000 . 1 . . . . . 71 LYS HD3 . 53396 1 766 . 1 . 1 71 71 LYS HE2 H 1 2.979 0.000 . 1 . . . . . 71 LYS HE2 . 53396 1 767 . 1 . 1 71 71 LYS HE3 H 1 2.979 0.000 . 1 . . . . . 71 LYS HE3 . 53396 1 768 . 1 . 1 71 71 LYS C C 13 175.909 0.000 . 1 . . . . . 71 LYS C . 53396 1 769 . 1 . 1 71 71 LYS CA C 13 59.420 0.000 . 1 . . . . . 71 LYS CA . 53396 1 770 . 1 . 1 71 71 LYS CB C 13 33.561 0.000 . 1 . . . . . 71 LYS CB . 53396 1 771 . 1 . 1 71 71 LYS CE C 13 42.657 0.000 . 1 . . . . . 71 LYS CE . 53396 1 772 . 1 . 1 71 71 LYS N N 15 119.221 0.101 . 1 . . . . . 71 LYS N . 53396 1 773 . 1 . 1 72 72 GLN H H 1 8.225 0.006 . 1 . . . . . 72 GLN H . 53396 1 774 . 1 . 1 72 72 GLN HA H 1 4.115 0.026 . 1 . . . . . 72 GLN HA . 53396 1 775 . 1 . 1 72 72 GLN HB2 H 1 2.175 0.017 . 2 . . . . . 72 GLN HB2 . 53396 1 776 . 1 . 1 72 72 GLN HB3 H 1 1.808 0.021 . 2 . . . . . 72 GLN HB3 . 53396 1 777 . 1 . 1 72 72 GLN HG2 H 1 2.733 0.000 . 2 . . . . . 72 GLN HG2 . 53396 1 778 . 1 . 1 72 72 GLN HG3 H 1 2.502 0.000 . 2 . . . . . 72 GLN HG3 . 53396 1 779 . 1 . 1 72 72 GLN HE21 H 1 7.387 0.001 . 1 . . . . . 72 GLN HE21 . 53396 1 780 . 1 . 1 72 72 GLN HE22 H 1 6.742 0.003 . 1 . . . . . 72 GLN HE22 . 53396 1 781 . 1 . 1 72 72 GLN C C 13 178.849 0.000 . 1 . . . . . 72 GLN C . 53396 1 782 . 1 . 1 72 72 GLN CA C 13 59.420 0.000 . 1 . . . . . 72 GLN CA . 53396 1 783 . 1 . 1 72 72 GLN CB C 13 29.365 0.000 . 1 . . . . . 72 GLN CB . 53396 1 784 . 1 . 1 72 72 GLN CG C 13 36.542 0.000 . 1 . . . . . 72 GLN CG . 53396 1 785 . 1 . 1 72 72 GLN CD C 13 179.128 0.000 . 1 . . . . . 72 GLN CD . 53396 1 786 . 1 . 1 72 72 GLN N N 15 117.007 0.062 . 1 . . . . . 72 GLN N . 53396 1 787 . 1 . 1 72 72 GLN NE2 N 15 110.822 0.150 . 1 . . . . . 72 GLN NE2 . 53396 1 788 . 1 . 1 73 73 LYS H H 1 7.870 0.028 . 1 . . . . . 73 LYS H . 53396 1 789 . 1 . 1 73 73 LYS HA H 1 4.133 0.044 . 1 . . . . . 73 LYS HA . 53396 1 790 . 1 . 1 73 73 LYS HB2 H 1 1.772 0.014 . 1 . . . . . 73 LYS HB2 . 53396 1 791 . 1 . 1 73 73 LYS HB3 H 1 1.772 0.014 . 1 . . . . . 73 LYS HB3 . 53396 1 792 . 1 . 1 73 73 LYS HG2 H 1 1.369 0.000 . 1 . . . . . 73 LYS HG2 . 53396 1 793 . 1 . 1 73 73 LYS HG3 H 1 1.369 0.000 . 1 . . . . . 73 LYS HG3 . 53396 1 794 . 1 . 1 73 73 LYS HD2 H 1 1.961 0.000 . 1 . . . . . 73 LYS HD2 . 53396 1 795 . 1 . 1 73 73 LYS HD3 H 1 1.961 0.000 . 1 . . . . . 73 LYS HD3 . 53396 1 796 . 1 . 1 73 73 LYS HE2 H 1 2.989 0.000 . 1 . . . . . 73 LYS HE2 . 53396 1 797 . 1 . 1 73 73 LYS C C 13 177.795 0.000 . 1 . . . . . 73 LYS C . 53396 1 798 . 1 . 1 73 73 LYS CA C 13 60.020 0.000 . 1 . . . . . 73 LYS CA . 53396 1 799 . 1 . 1 73 73 LYS CB C 13 33.486 0.000 . 1 . . . . . 73 LYS CB . 53396 1 800 . 1 . 1 73 73 LYS N N 15 120.211 0.002 . 1 . . . . . 73 LYS N . 53396 1 801 . 1 . 1 74 74 ILE H H 1 8.332 0.008 . 1 . . . . . 74 ILE H . 53396 1 802 . 1 . 1 74 74 ILE HA H 1 3.663 0.045 . 1 . . . . . 74 ILE HA . 53396 1 803 . 1 . 1 74 74 ILE HB H 1 2.212 0.005 . 1 . . . . . 74 ILE HB . 53396 1 804 . 1 . 1 74 74 ILE HG12 H 1 2.066 0.000 . 2 . . . . . 74 ILE HG12 . 53396 1 805 . 1 . 1 74 74 ILE HG13 H 1 1.021 0.000 . 2 . . . . . 74 ILE HG13 . 53396 1 806 . 1 . 1 74 74 ILE HG21 H 1 1.041 0.000 . 1 . . . . . 74 ILE HG21 . 53396 1 807 . 1 . 1 74 74 ILE HG22 H 1 1.041 0.000 . 1 . . . . . 74 ILE HG22 . 53396 1 808 . 1 . 1 74 74 ILE HG23 H 1 1.041 0.000 . 1 . . . . . 74 ILE HG23 . 53396 1 809 . 1 . 1 74 74 ILE HD11 H 1 0.923 0.000 . 1 . . . . . 74 ILE HD11 . 53396 1 810 . 1 . 1 74 74 ILE HD12 H 1 0.923 0.000 . 1 . . . . . 74 ILE HD12 . 53396 1 811 . 1 . 1 74 74 ILE HD13 H 1 0.923 0.000 . 1 . . . . . 74 ILE HD13 . 53396 1 812 . 1 . 1 74 74 ILE C C 13 176.513 0.000 . 1 . . . . . 74 ILE C . 53396 1 813 . 1 . 1 74 74 ILE CA C 13 67.310 0.000 . 1 . . . . . 74 ILE CA . 53396 1 814 . 1 . 1 74 74 ILE CB C 13 38.513 0.000 . 1 . . . . . 74 ILE CB . 53396 1 815 . 1 . 1 74 74 ILE CG1 C 13 31.328 0.000 . 1 . . . . . 74 ILE CG1 . 53396 1 816 . 1 . 1 74 74 ILE CG2 C 13 17.862 0.000 . 1 . . . . . 74 ILE CG2 . 53396 1 817 . 1 . 1 74 74 ILE CD1 C 13 13.993 0.000 . 1 . . . . . 74 ILE CD1 . 53396 1 818 . 1 . 1 74 74 ILE N N 15 120.799 0.002 . 1 . . . . . 74 ILE N . 53396 1 819 . 1 . 1 75 75 LYS H H 1 7.696 0.004 . 1 . . . . . 75 LYS H . 53396 1 820 . 1 . 1 75 75 LYS HA H 1 4.088 0.020 . 1 . . . . . 75 LYS HA . 53396 1 821 . 1 . 1 75 75 LYS HB2 H 1 2.219 0.010 . 1 . . . . . 75 LYS HB2 . 53396 1 822 . 1 . 1 75 75 LYS HB3 H 1 2.219 0.010 . 1 . . . . . 75 LYS HB3 . 53396 1 823 . 1 . 1 75 75 LYS C C 13 178.537 0.000 . 1 . . . . . 75 LYS C . 53396 1 824 . 1 . 1 75 75 LYS CA C 13 60.070 0.000 . 1 . . . . . 75 LYS CA . 53396 1 825 . 1 . 1 75 75 LYS CB C 13 32.714 0.000 . 1 . . . . . 75 LYS CB . 53396 1 826 . 1 . 1 75 75 LYS N N 15 118.180 0.008 . 1 . . . . . 75 LYS N . 53396 1 827 . 1 . 1 76 76 MET H H 1 7.728 0.006 . 1 . . . . . 76 MET H . 53396 1 828 . 1 . 1 76 76 MET HA H 1 4.235 0.010 . 1 . . . . . 76 MET HA . 53396 1 829 . 1 . 1 76 76 MET HB2 H 1 2.212 0.023 . 1 . . . . . 76 MET HB2 . 53396 1 830 . 1 . 1 76 76 MET HB3 H 1 2.212 0.023 . 1 . . . . . 76 MET HB3 . 53396 1 831 . 1 . 1 76 76 MET HG2 H 1 2.665 0.000 . 2 . . . . . 76 MET HG2 . 53396 1 832 . 1 . 1 76 76 MET HG3 H 1 2.815 0.000 . 2 . . . . . 76 MET HG3 . 53396 1 833 . 1 . 1 76 76 MET HE1 H 1 2.132 0.000 . 1 . . . . . 76 MET HE1 . 53396 1 834 . 1 . 1 76 76 MET HE2 H 1 2.132 0.000 . 1 . . . . . 76 MET HE2 . 53396 1 835 . 1 . 1 76 76 MET HE3 H 1 2.132 0.000 . 1 . . . . . 76 MET HE3 . 53396 1 836 . 1 . 1 76 76 MET C C 13 177.823 0.000 . 1 . . . . . 76 MET C . 53396 1 837 . 1 . 1 76 76 MET CA C 13 58.200 0.000 . 1 . . . . . 76 MET CA . 53396 1 838 . 1 . 1 76 76 MET CB C 13 32.714 0.000 . 1 . . . . . 76 MET CB . 53396 1 839 . 1 . 1 76 76 MET CG C 13 32.754 0.000 . 1 . . . . . 76 MET CG . 53396 1 840 . 1 . 1 76 76 MET CE C 13 17.188 0.000 . 1 . . . . . 76 MET CE . 53396 1 841 . 1 . 1 76 76 MET N N 15 117.320 0.071 . 1 . . . . . 76 MET N . 53396 1 842 . 1 . 1 77 77 LEU H H 1 8.123 0.026 . 1 . . . . . 77 LEU H . 53396 1 843 . 1 . 1 77 77 LEU HA H 1 4.247 0.009 . 1 . . . . . 77 LEU HA . 53396 1 844 . 1 . 1 77 77 LEU HB2 H 1 1.775 0.027 . 1 . . . . . 77 LEU HB2 . 53396 1 845 . 1 . 1 77 77 LEU HB3 H 1 1.775 0.027 . 1 . . . . . 77 LEU HB3 . 53396 1 846 . 1 . 1 77 77 LEU HD11 H 1 0.954 0.000 . 1 . . . . . 77 LEU HD11 . 53396 1 847 . 1 . 1 77 77 LEU HD12 H 1 0.954 0.000 . 1 . . . . . 77 LEU HD12 . 53396 1 848 . 1 . 1 77 77 LEU HD13 H 1 0.954 0.000 . 1 . . . . . 77 LEU HD13 . 53396 1 849 . 1 . 1 77 77 LEU HD21 H 1 0.954 0.000 . 1 . . . . . 77 LEU HD21 . 53396 1 850 . 1 . 1 77 77 LEU HD22 H 1 0.954 0.000 . 1 . . . . . 77 LEU HD22 . 53396 1 851 . 1 . 1 77 77 LEU HD23 H 1 0.954 0.000 . 1 . . . . . 77 LEU HD23 . 53396 1 852 . 1 . 1 77 77 LEU C C 13 179.076 0.000 . 1 . . . . . 77 LEU C . 53396 1 853 . 1 . 1 77 77 LEU CA C 13 59.741 0.000 . 1 . . . . . 77 LEU CA . 53396 1 854 . 1 . 1 77 77 LEU CB C 13 40.362 0.000 . 1 . . . . . 77 LEU CB . 53396 1 855 . 1 . 1 77 77 LEU N N 15 120.828 0.032 . 1 . . . . . 77 LEU N . 53396 1 856 . 1 . 1 78 78 LYS H H 1 8.573 0.016 . 1 . . . . . 78 LYS H . 53396 1 857 . 1 . 1 78 78 LYS HA H 1 4.226 0.025 . 1 . . . . . 78 LYS HA . 53396 1 858 . 1 . 1 78 78 LYS HB2 H 1 1.954 0.011 . 1 . . . . . 78 LYS HB2 . 53396 1 859 . 1 . 1 78 78 LYS HB3 H 1 1.954 0.011 . 1 . . . . . 78 LYS HB3 . 53396 1 860 . 1 . 1 78 78 LYS HD2 H 1 1.732 0.000 . 1 . . . . . 78 LYS HD2 . 53396 1 861 . 1 . 1 78 78 LYS HD3 H 1 1.732 0.000 . 1 . . . . . 78 LYS HD3 . 53396 1 862 . 1 . 1 78 78 LYS C C 13 175.937 0.000 . 1 . . . . . 78 LYS C . 53396 1 863 . 1 . 1 78 78 LYS CA C 13 57.470 0.000 . 1 . . . . . 78 LYS CA . 53396 1 864 . 1 . 1 78 78 LYS CB C 13 33.223 0.000 . 1 . . . . . 78 LYS CB . 53396 1 865 . 1 . 1 78 78 LYS N N 15 122.319 0.163 . 1 . . . . . 78 LYS N . 53396 1 866 . 1 . 1 79 79 HIS H H 1 7.927 0.005 . 1 . . . . . 79 HIS H . 53396 1 867 . 1 . 1 79 79 HIS HA H 1 4.680 0.021 . 1 . . . . . 79 HIS HA . 53396 1 868 . 1 . 1 79 79 HIS HB2 H 1 3.378 0.034 . 1 . . . . . 79 HIS HB2 . 53396 1 869 . 1 . 1 79 79 HIS HB3 H 1 3.378 0.034 . 1 . . . . . 79 HIS HB3 . 53396 1 870 . 1 . 1 79 79 HIS HD2 H 1 7.394 0.000 . 1 . . . . . 79 HIS HD2 . 53396 1 871 . 1 . 1 79 79 HIS HE1 H 1 8.620 0.000 . 1 . . . . . 79 HIS HE1 . 53396 1 872 . 1 . 1 79 79 HIS C C 13 173.516 0.000 . 1 . . . . . 79 HIS C . 53396 1 873 . 1 . 1 79 79 HIS CA C 13 56.770 0.000 . 1 . . . . . 79 HIS CA . 53396 1 874 . 1 . 1 79 79 HIS CB C 13 29.312 0.000 . 1 . . . . . 79 HIS CB . 53396 1 875 . 1 . 1 79 79 HIS CD2 C 13 120.327 0.000 . 5 . . . . . 79 HIS CD2 . 53396 1 876 . 1 . 1 79 79 HIS CE1 C 13 137.762 0.000 . 5 . . . . . 79 HIS CE1 . 53396 1 877 . 1 . 1 79 79 HIS N N 15 118.139 0.027 . 1 . . . . . 79 HIS N . 53396 1 878 . 1 . 1 80 80 ASP H H 1 8.230 0.007 . 1 . . . . . 80 ASP H . 53396 1 879 . 1 . 1 80 80 ASP HA H 1 4.742 0.031 . 1 . . . . . 80 ASP HA . 53396 1 880 . 1 . 1 80 80 ASP HB2 H 1 2.819 0.009 . 2 . . . . . 80 ASP HB2 . 53396 1 881 . 1 . 1 80 80 ASP HB3 H 1 2.621 0.000 . 2 . . . . . 80 ASP HB3 . 53396 1 882 . 1 . 1 80 80 ASP C C 13 174.167 0.000 . 1 . . . . . 80 ASP C . 53396 1 883 . 1 . 1 80 80 ASP CA C 13 54.556 0.000 . 1 . . . . . 80 ASP CA . 53396 1 884 . 1 . 1 80 80 ASP CB C 13 41.487 0.000 . 1 . . . . . 80 ASP CB . 53396 1 885 . 1 . 1 80 80 ASP N N 15 121.222 0.017 . 1 . . . . . 80 ASP N . 53396 1 886 . 1 . 1 81 81 ASP H H 1 7.955 0.023 . 1 . . . . . 81 ASP H . 53396 1 887 . 1 . 1 81 81 ASP HA H 1 4.477 0.047 . 1 . . . . . 81 ASP HA . 53396 1 888 . 1 . 1 81 81 ASP HB2 H 1 2.673 0.005 . 1 . . . . . 81 ASP HB2 . 53396 1 889 . 1 . 1 81 81 ASP HB3 H 1 2.673 0.005 . 1 . . . . . 81 ASP HB3 . 53396 1 890 . 1 . 1 81 81 ASP C C 13 179.899 0.000 . 1 . . . . . 81 ASP C . 53396 1 891 . 1 . 1 81 81 ASP CA C 13 56.021 0.000 . 1 . . . . . 81 ASP CA . 53396 1 892 . 1 . 1 81 81 ASP CB C 13 42.321 0.000 . 1 . . . . . 81 ASP CB . 53396 1 893 . 1 . 1 81 81 ASP N N 15 125.380 0.010 . 1 . . . . . 81 ASP N . 53396 1 stop_ save_