data_51351 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51351 _Entry.Title ; 1H, 13C and 15N resonance assignments of TSR3 domain of human Thrombospondin-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-07 _Entry.Accession_date 2022-03-07 _Entry.Last_release_date 2022-03-07 _Entry.Original_release_date 2022-03-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Alexander Eletsky . . . 0000-0002-1291-4315 51351 2 Steven Berardinelli . J. . . 51351 3 Atsuko Ito . . . . 51351 4 Megumi Takeuchi . . . . 51351 5 Robert Haltiwanger . S. . 0000-0001-7439-9577 51351 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Complex Carbohydrate Resource Center, Department of Biochemistry and Molecular Biology, University of Georgia' . 51351 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51351 spectral_peak_list 1 51351 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 273 51351 '15N chemical shifts' 74 51351 '1H chemical shifts' 429 51351 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-09-09 2022-03-07 update BMRB 'update entry citation' 51351 1 . . 2022-05-27 2022-03-07 original author 'original release' 51351 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51356 'fucosylated TSR3 domain of human Thrombospondin-1' 51351 BMRB 51358 'diglycosylated TSR3 domain of human Thrombospondin-1' 51351 PDB 1LSL 'Crystal structure' 51351 PDB 3R6B 'Crystal structure' 51351 PDB 7YYK 'Crystal structure' 51351 SP P07996 'Protein sequence' 51351 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51351 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35597280 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; O-Fucosylation stabilizes the TSR3 motif in Thrombospondin-1 by interacting with nearby amino acids and protecting a disulfide bond ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 6 _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 102047 _Citation.Page_last 102047 _Citation.Year 2022 _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 Steven Berardinelli . J. . . 51351 1 2 Alexander Eletsky . . . . 51351 1 3 Jessika Valero-Gonzales . . . . 51351 1 4 Atsuko Ito . . . . 51351 1 5 Rajashri Manjunath . . . . 51351 1 6 Ramon Hurtado-Gurerro . . . . 51351 1 7 James Prestegard . H. . . 51351 1 8 Robert Woods . J. . . 51351 1 9 Robert Haltiwanger . S. . . 51351 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'glycosylation, extracellular matrix, O-fucose, thrombospondin type 1 repeats, protein folding' 51351 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51351 _Assembly.ID 1 _Assembly.Name TSR3 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8216 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TSR3 1 $entity_1 . . yes native no no . . . 51351 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 TSR3 1 CYS 23 23 SG . 1 TSR3 1 CYS 60 60 SG . . . . . . . . . . . . 51351 1 2 disulfide single . 1 TSR3 1 CYS 27 27 SG . 1 TSR3 1 CYS 65 65 SG . . . . . . . . . . . . 51351 1 3 disulfide single . 1 TSR3 1 CYS 38 38 SG . 1 TSR3 1 CYS 50 50 SG . . . . . . . . . . . . 51351 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51351 _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 ; MDIGINSDPINGGWGPWSPW DICSVTCGGGVQKRSRLCNN PAPQFGGKDCVGDVTENQIC NKQDCPILEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 9-67 correspond to segment 490-548 of the native thrombospondin-1. Residues 1-8 and 68-75 represent non-native expression and purification tags. Residue 42 represents a naturally occuring sequence variant p.Thr523Ala. ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment TSR3 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P07996 . THBS1 . . . . . . . . . . . . . . 51351 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 . MET . 51351 1 2 . ASP . 51351 1 3 . ILE . 51351 1 4 . GLY . 51351 1 5 . ILE . 51351 1 6 . ASN . 51351 1 7 . SER . 51351 1 8 . ASP . 51351 1 9 . PRO . 51351 1 10 . ILE . 51351 1 11 . ASN . 51351 1 12 . GLY . 51351 1 13 . GLY . 51351 1 14 . TRP . 51351 1 15 . GLY . 51351 1 16 . PRO . 51351 1 17 . TRP . 51351 1 18 . SER . 51351 1 19 . PRO . 51351 1 20 . TRP . 51351 1 21 . ASP . 51351 1 22 . ILE . 51351 1 23 . CYS . 51351 1 24 . SER . 51351 1 25 . VAL . 51351 1 26 . THR . 51351 1 27 . CYS . 51351 1 28 . GLY . 51351 1 29 . GLY . 51351 1 30 . GLY . 51351 1 31 . VAL . 51351 1 32 . GLN . 51351 1 33 . LYS . 51351 1 34 . ARG . 51351 1 35 . SER . 51351 1 36 . ARG . 51351 1 37 . LEU . 51351 1 38 . CYS . 51351 1 39 . ASN . 51351 1 40 . ASN . 51351 1 41 . PRO . 51351 1 42 . ALA . 51351 1 43 . PRO . 51351 1 44 . GLN . 51351 1 45 . PHE . 51351 1 46 . GLY . 51351 1 47 . GLY . 51351 1 48 . LYS . 51351 1 49 . ASP . 51351 1 50 . CYS . 51351 1 51 . VAL . 51351 1 52 . GLY . 51351 1 53 . ASP . 51351 1 54 . VAL . 51351 1 55 . THR . 51351 1 56 . GLU . 51351 1 57 . ASN . 51351 1 58 . GLN . 51351 1 59 . ILE . 51351 1 60 . CYS . 51351 1 61 . ASN . 51351 1 62 . LYS . 51351 1 63 . GLN . 51351 1 64 . ASP . 51351 1 65 . CYS . 51351 1 66 . PRO . 51351 1 67 . ILE . 51351 1 68 . LEU . 51351 1 69 . GLU . 51351 1 70 . HIS . 51351 1 71 . HIS . 51351 1 72 . HIS . 51351 1 73 . HIS . 51351 1 74 . HIS . 51351 1 75 . HIS . 51351 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51351 1 . ASP 2 2 51351 1 . ILE 3 3 51351 1 . GLY 4 4 51351 1 . ILE 5 5 51351 1 . ASN 6 6 51351 1 . SER 7 7 51351 1 . ASP 8 8 51351 1 . PRO 9 9 51351 1 . ILE 10 10 51351 1 . ASN 11 11 51351 1 . GLY 12 12 51351 1 . GLY 13 13 51351 1 . TRP 14 14 51351 1 . GLY 15 15 51351 1 . PRO 16 16 51351 1 . TRP 17 17 51351 1 . SER 18 18 51351 1 . PRO 19 19 51351 1 . TRP 20 20 51351 1 . ASP 21 21 51351 1 . ILE 22 22 51351 1 . CYS 23 23 51351 1 . SER 24 24 51351 1 . VAL 25 25 51351 1 . THR 26 26 51351 1 . CYS 27 27 51351 1 . GLY 28 28 51351 1 . GLY 29 29 51351 1 . GLY 30 30 51351 1 . VAL 31 31 51351 1 . GLN 32 32 51351 1 . LYS 33 33 51351 1 . ARG 34 34 51351 1 . SER 35 35 51351 1 . ARG 36 36 51351 1 . LEU 37 37 51351 1 . CYS 38 38 51351 1 . ASN 39 39 51351 1 . ASN 40 40 51351 1 . PRO 41 41 51351 1 . ALA 42 42 51351 1 . PRO 43 43 51351 1 . GLN 44 44 51351 1 . PHE 45 45 51351 1 . GLY 46 46 51351 1 . GLY 47 47 51351 1 . LYS 48 48 51351 1 . ASP 49 49 51351 1 . CYS 50 50 51351 1 . VAL 51 51 51351 1 . GLY 52 52 51351 1 . ASP 53 53 51351 1 . VAL 54 54 51351 1 . THR 55 55 51351 1 . GLU 56 56 51351 1 . ASN 57 57 51351 1 . GLN 58 58 51351 1 . ILE 59 59 51351 1 . CYS 60 60 51351 1 . ASN 61 61 51351 1 . LYS 62 62 51351 1 . GLN 63 63 51351 1 . ASP 64 64 51351 1 . CYS 65 65 51351 1 . PRO 66 66 51351 1 . ILE 67 67 51351 1 . LEU 68 68 51351 1 . GLU 69 69 51351 1 . HIS 70 70 51351 1 . HIS 71 71 51351 1 . HIS 72 72 51351 1 . HIS 73 73 51351 1 . HIS 74 74 51351 1 . HIS 75 75 51351 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 51351 _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 . . . . . . . . . . . THBS1 . 51351 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 51351 _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 BL21(DE3) . . plasmid . . pET20b+ . . . 51351 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51351 _Sample.ID 1 _Sample.Name TSR3NC _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 TSR3 '[U-13C; U-15N]' . . 1 $entity_1 . . 720 . . uM . . . . 51351 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51351 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51351 1 4 DSS 'natural abundance' . . . . . . 4 . . uM . . . . 51351 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51351 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51351 _Sample.ID 2 _Sample.Name TSR3NC2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 TSR3 '[U-13C; U-15N]' . . 1 $entity_1 . . 360 . . uM . . . . 51351 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51351 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51351 2 4 DSS 'natural abundance' . . . . . . 4 . . uM . . . . 51351 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51351 2 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 51351 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_25C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 51351 1 pH 6.5 . pH 51351 1 pressure 1 . atm 51351 1 temperature 298.1 . K 51351 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51351 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51351 1 processing . 51351 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51351 _Software.ID 2 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51351 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51351 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51351 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51351 _Software.ID 4 _Software.Type . _Software.Name istHMS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51351 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51351 _Software.ID 5 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51351 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 51351 _Software.ID 6 _Software.Type . _Software.Name AutoAssign _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51351 6 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 51351 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 800' _NMR_spectrometer.Details '5mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51351 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Varian 900' _NMR_spectrometer.Details '5mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51351 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details '5mm TXI inverse room-temperature probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 51351 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Varian 600 5mm' _NMR_spectrometer.Details '5mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_5 _NMR_spectrometer.Entry_ID 51351 _NMR_spectrometer.ID 5 _NMR_spectrometer.Name 'Varian 600 3mm' _NMR_spectrometer.Details '3mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 51351 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 2 '2D 1H-13C CT-HSQC aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 3 '2D 1H-13C CT-HSQC aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 4 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51351 1 5 '3D (HACA)CONH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51351 1 6 '3D CBCA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51351 1 7 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51351 1 8 '3D HBHA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51351 1 9 '3D (H)CCH-COSY aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 10 '3D (H)CCH-TOCSY aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 11 '3D (H)CCH-COSY aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51351 1 12 '3D 1H-15N,13C NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 13 '3D 1H-15N NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51351 1 14 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51351 1 15 '2D 1H-13C CT-HSQC aliphatic' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51351 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' tsr3nc_nhsqc_800_174.tgz . 'Time-domain (raw spectral data)' . . 51351 1 2 '2D 1H-13C CT-HSQC aliphatic' tsr3nc_chsqc_ct_ali_800_175.tgz . 'Time-domain (raw spectral data)' . . 51351 1 3 '2D 1H-13C CT-HSQC aromatic' tsr3nc_chsqc_ct_aro_800_176.tgz . 'Time-domain (raw spectral data)' . . 51351 1 4 '3D HNCO' tsr3nc_hnco_nus_600_128.tgz . 'Time-domain (raw spectral data)' . . 51351 1 5 '3D (HACA)CONH' tsr3nc_hacaconh_600_130_132.tgz . 'Time-domain (raw spectral data)' . . 51351 1 6 '3D CBCA(CO)NH' tsr3nc_cbcaconh_600_129_131.tgz . 'Time-domain (raw spectral data)' . . 51351 1 7 '3D HNCACB' tsr3nc_hncacb_600_54_55.tgz . 'Time-domain (raw spectral data)' . . 51351 1 8 '3D HBHA(CO)NH' tsr3nc_hbhaconh_600_134.tgz . 'Time-domain (raw spectral data)' . . 51351 1 9 '3D (H)CCH-COSY aliphatic' tsr3nc_hcch_cosy_ali_800_178.tgz . 'Time-domain (raw spectral data)' . . 51351 1 10 '3D (H)CCH-TOCSY aliphatic' tsr3nc_hcch_tocsy_ali_800_193.tgz . 'Time-domain (raw spectral data)' . . 51351 1 11 '3D (H)CCH-COSY aromatic' tsr3nc_hcch_cosy_aro_900_175.tgz . 'Time-domain (raw spectral data)' . . 51351 1 12 '3D 1H-15N,13C NOESY' tsr3nc_simnoesy_800_177.tgz . 'Time-domain (raw spectral data)' . . 51351 1 13 '3D 1H-15N NOESY' tsr3nc_noesy15n_800_192.tgz . 'Time-domain (raw spectral data)' . . 51351 1 14 '2D 1H-15N HSQC' tsr3nc2_nhsqc_900_3.tgz . 'Time-domain (raw spectral data)' . . 51351 1 15 '2D 1H-13C CT-HSQC aliphatic' tsr3nc2_chsqc_ct_ali_900_6.tgz . 'Time-domain (raw spectral data)' . . 51351 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51351 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS_25C _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 0.00 na indirect 0.251449530 . . . . . 51351 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51351 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51351 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 51351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tsr3nc _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51351 1 2 '2D 1H-13C CT-HSQC aliphatic' . . . 51351 1 3 '2D 1H-13C CT-HSQC aromatic' . . . 51351 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 5 $software_5 . . 51351 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP HA H 1 4.716 0.020 . 1 . . . . . 2 ASP HA . 51351 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.552 0.020 . 2 . . . . . 2 ASP HB2 . 51351 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.706 0.020 . 2 . . . . . 2 ASP HB3 . 51351 1 4 . 1 . 1 2 2 ASP C C 13 175.727 0.3 . 1 . . . . . 2 ASP C . 51351 1 5 . 1 . 1 2 2 ASP CA C 13 54.180 0.3 . 1 . . . . . 2 ASP CA . 51351 1 6 . 1 . 1 2 2 ASP CB C 13 41.398 0.3 . 1 . . . . . 2 ASP CB . 51351 1 7 . 1 . 1 3 3 ILE H H 1 8.298 0.020 . 1 . . . . . 3 ILE H . 51351 1 8 . 1 . 1 3 3 ILE HA H 1 4.177 0.020 . 1 . . . . . 3 ILE HA . 51351 1 9 . 1 . 1 3 3 ILE HB H 1 1.898 0.020 . 1 . . . . . 3 ILE HB . 51351 1 10 . 1 . 1 3 3 ILE HG12 H 1 1.199 0.020 . 2 . . . . . 3 ILE HG12 . 51351 1 11 . 1 . 1 3 3 ILE HG13 H 1 1.455 0.020 . 2 . . . . . 3 ILE HG13 . 51351 1 12 . 1 . 1 3 3 ILE HG21 H 1 0.915 0.020 . 1 . . . . . 3 ILE HG2 . 51351 1 13 . 1 . 1 3 3 ILE HG22 H 1 0.915 0.020 . 1 . . . . . 3 ILE HG2 . 51351 1 14 . 1 . 1 3 3 ILE HG23 H 1 0.915 0.020 . 1 . . . . . 3 ILE HG2 . 51351 1 15 . 1 . 1 3 3 ILE HD11 H 1 0.866 0.020 . 1 . . . . . 3 ILE HD1 . 51351 1 16 . 1 . 1 3 3 ILE HD12 H 1 0.866 0.020 . 1 . . . . . 3 ILE HD1 . 51351 1 17 . 1 . 1 3 3 ILE HD13 H 1 0.866 0.020 . 1 . . . . . 3 ILE HD1 . 51351 1 18 . 1 . 1 3 3 ILE C C 13 176.666 0.3 . 1 . . . . . 3 ILE C . 51351 1 19 . 1 . 1 3 3 ILE CA C 13 61.299 0.3 . 1 . . . . . 3 ILE CA . 51351 1 20 . 1 . 1 3 3 ILE CB C 13 38.772 0.3 . 1 . . . . . 3 ILE CB . 51351 1 21 . 1 . 1 3 3 ILE CG1 C 13 27.146 0.3 . 1 . . . . . 3 ILE CG1 . 51351 1 22 . 1 . 1 3 3 ILE CG2 C 13 17.553 0.3 . 1 . . . . . 3 ILE CG2 . 51351 1 23 . 1 . 1 3 3 ILE CD1 C 13 13.129 0.3 . 1 . . . . . 3 ILE CD1 . 51351 1 24 . 1 . 1 3 3 ILE N N 15 121.273 0.3 . 1 . . . . . 3 ILE N . 51351 1 25 . 1 . 1 4 4 GLY H H 1 8.478 0.020 . 1 . . . . . 4 GLY H . 51351 1 26 . 1 . 1 4 4 GLY HA2 H 1 3.895 0.020 . 2 . . . . . 4 GLY HA2 . 51351 1 27 . 1 . 1 4 4 GLY HA3 H 1 3.938 0.020 . 2 . . . . . 4 GLY HA3 . 51351 1 28 . 1 . 1 4 4 GLY C C 13 173.926 0.3 . 1 . . . . . 4 GLY C . 51351 1 29 . 1 . 1 4 4 GLY CA C 13 45.299 0.3 . 1 . . . . . 4 GLY CA . 51351 1 30 . 1 . 1 4 4 GLY N N 15 112.483 0.3 . 1 . . . . . 4 GLY N . 51351 1 31 . 1 . 1 5 5 ILE H H 1 7.879 0.020 . 1 . . . . . 5 ILE H . 51351 1 32 . 1 . 1 5 5 ILE HA H 1 4.155 0.020 . 1 . . . . . 5 ILE HA . 51351 1 33 . 1 . 1 5 5 ILE HB H 1 1.822 0.020 . 1 . . . . . 5 ILE HB . 51351 1 34 . 1 . 1 5 5 ILE HG12 H 1 1.122 0.020 . 2 . . . . . 5 ILE HG12 . 51351 1 35 . 1 . 1 5 5 ILE HG13 H 1 1.386 0.020 . 2 . . . . . 5 ILE HG13 . 51351 1 36 . 1 . 1 5 5 ILE HG21 H 1 0.851 0.020 . 1 . . . . . 5 ILE HG2 . 51351 1 37 . 1 . 1 5 5 ILE HG22 H 1 0.851 0.020 . 1 . . . . . 5 ILE HG2 . 51351 1 38 . 1 . 1 5 5 ILE HG23 H 1 0.851 0.020 . 1 . . . . . 5 ILE HG2 . 51351 1 39 . 1 . 1 5 5 ILE HD11 H 1 0.835 0.020 . 1 . . . . . 5 ILE HD1 . 51351 1 40 . 1 . 1 5 5 ILE HD12 H 1 0.835 0.020 . 1 . . . . . 5 ILE HD1 . 51351 1 41 . 1 . 1 5 5 ILE HD13 H 1 0.835 0.020 . 1 . . . . . 5 ILE HD1 . 51351 1 42 . 1 . 1 5 5 ILE C C 13 175.861 0.3 . 1 . . . . . 5 ILE C . 51351 1 43 . 1 . 1 5 5 ILE CA C 13 60.911 0.3 . 1 . . . . . 5 ILE CA . 51351 1 44 . 1 . 1 5 5 ILE CB C 13 38.801 0.3 . 1 . . . . . 5 ILE CB . 51351 1 45 . 1 . 1 5 5 ILE CG1 C 13 27.011 0.3 . 1 . . . . . 5 ILE CG1 . 51351 1 46 . 1 . 1 5 5 ILE CG2 C 13 17.428 0.3 . 1 . . . . . 5 ILE CG2 . 51351 1 47 . 1 . 1 5 5 ILE CD1 C 13 12.949 0.3 . 1 . . . . . 5 ILE CD1 . 51351 1 48 . 1 . 1 5 5 ILE N N 15 119.438 0.3 . 1 . . . . . 5 ILE N . 51351 1 49 . 1 . 1 6 6 ASN H H 1 8.403 0.020 . 1 . . . . . 6 ASN H . 51351 1 50 . 1 . 1 6 6 ASN HA H 1 4.628 0.020 . 1 . . . . . 6 ASN HA . 51351 1 51 . 1 . 1 6 6 ASN HB2 H 1 2.636 0.020 . 2 . . . . . 6 ASN HB2 . 51351 1 52 . 1 . 1 6 6 ASN HB3 H 1 2.705 0.020 . 2 . . . . . 6 ASN HB3 . 51351 1 53 . 1 . 1 6 6 ASN HD21 H 1 7.532 0.020 . 1 . . . . . 6 ASN HD21 . 51351 1 54 . 1 . 1 6 6 ASN HD22 H 1 6.871 0.020 . 1 . . . . . 6 ASN HD22 . 51351 1 55 . 1 . 1 6 6 ASN C C 13 174.673 0.3 . 1 . . . . . 6 ASN C . 51351 1 56 . 1 . 1 6 6 ASN CA C 13 53.069 0.3 . 1 . . . . . 6 ASN CA . 51351 1 57 . 1 . 1 6 6 ASN CB C 13 39.130 0.3 . 1 . . . . . 6 ASN CB . 51351 1 58 . 1 . 1 6 6 ASN N N 15 122.622 0.3 . 1 . . . . . 6 ASN N . 51351 1 59 . 1 . 1 6 6 ASN ND2 N 15 113.114 0.3 . 1 . . . . . 6 ASN ND2 . 51351 1 60 . 1 . 1 7 7 SER H H 1 7.855 0.020 . 1 . . . . . 7 SER H . 51351 1 61 . 1 . 1 7 7 SER HA H 1 3.927 0.020 . 1 . . . . . 7 SER HA . 51351 1 62 . 1 . 1 7 7 SER HB2 H 1 3.038 0.020 . 2 . . . . . 7 SER HB2 . 51351 1 63 . 1 . 1 7 7 SER HB3 H 1 3.068 0.020 . 2 . . . . . 7 SER HB3 . 51351 1 64 . 1 . 1 7 7 SER C C 13 172.930 0.3 . 1 . . . . . 7 SER C . 51351 1 65 . 1 . 1 7 7 SER CA C 13 57.356 0.3 . 1 . . . . . 7 SER CA . 51351 1 66 . 1 . 1 7 7 SER CB C 13 63.351 0.3 . 1 . . . . . 7 SER CB . 51351 1 67 . 1 . 1 7 7 SER N N 15 116.645 0.3 . 1 . . . . . 7 SER N . 51351 1 68 . 1 . 1 8 8 ASP H H 1 7.872 0.020 . 1 . . . . . 8 ASP H . 51351 1 69 . 1 . 1 8 8 ASP HA H 1 4.772 0.020 . 1 . . . . . 8 ASP HA . 51351 1 70 . 1 . 1 8 8 ASP HB2 H 1 2.415 0.020 . 2 . . . . . 8 ASP HB2 . 51351 1 71 . 1 . 1 8 8 ASP HB3 H 1 2.610 0.020 . 2 . . . . . 8 ASP HB3 . 51351 1 72 . 1 . 1 8 8 ASP C C 13 173.265 0.3 . 1 . . . . . 8 ASP C . 51351 1 73 . 1 . 1 8 8 ASP CA C 13 52.979 0.3 . 1 . . . . . 8 ASP CA . 51351 1 74 . 1 . 1 8 8 ASP CB C 13 40.071 0.3 . 1 . . . . . 8 ASP CB . 51351 1 75 . 1 . 1 8 8 ASP N N 15 123.321 0.3 . 1 . . . . . 8 ASP N . 51351 1 76 . 1 . 1 9 9 PRO HA H 1 4.443 0.020 . 1 . . . . . 9 PRO HA . 51351 1 77 . 1 . 1 9 9 PRO HB2 H 1 1.670 0.020 . 2 . . . . . 9 PRO HB2 . 51351 1 78 . 1 . 1 9 9 PRO HB3 H 1 1.925 0.020 . 2 . . . . . 9 PRO HB3 . 51351 1 79 . 1 . 1 9 9 PRO HG2 H 1 2.062 0.020 . 2 . . . . . 9 PRO HG2 . 51351 1 80 . 1 . 1 9 9 PRO HG3 H 1 2.131 0.020 . 2 . . . . . 9 PRO HG3 . 51351 1 81 . 1 . 1 9 9 PRO HD2 H 1 3.622 0.020 . 2 . . . . . 9 PRO HD2 . 51351 1 82 . 1 . 1 9 9 PRO HD3 H 1 3.925 0.020 . 2 . . . . . 9 PRO HD3 . 51351 1 83 . 1 . 1 9 9 PRO C C 13 176.895 0.3 . 1 . . . . . 9 PRO C . 51351 1 84 . 1 . 1 9 9 PRO CA C 13 63.369 0.3 . 1 . . . . . 9 PRO CA . 51351 1 85 . 1 . 1 9 9 PRO CB C 13 32.102 0.3 . 1 . . . . . 9 PRO CB . 51351 1 86 . 1 . 1 9 9 PRO CG C 13 27.348 0.3 . 1 . . . . . 9 PRO CG . 51351 1 87 . 1 . 1 9 9 PRO CD C 13 50.449 0.3 . 1 . . . . . 9 PRO CD . 51351 1 88 . 1 . 1 10 10 ILE H H 1 8.204 0.020 . 1 . . . . . 10 ILE H . 51351 1 89 . 1 . 1 10 10 ILE HA H 1 4.185 0.020 . 1 . . . . . 10 ILE HA . 51351 1 90 . 1 . 1 10 10 ILE HB H 1 1.611 0.020 . 1 . . . . . 10 ILE HB . 51351 1 91 . 1 . 1 10 10 ILE HG12 H 1 1.083 0.020 . 2 . . . . . 10 ILE HG12 . 51351 1 92 . 1 . 1 10 10 ILE HG13 H 1 1.734 0.020 . 2 . . . . . 10 ILE HG13 . 51351 1 93 . 1 . 1 10 10 ILE HG21 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51351 1 94 . 1 . 1 10 10 ILE HG22 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51351 1 95 . 1 . 1 10 10 ILE HG23 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51351 1 96 . 1 . 1 10 10 ILE HD11 H 1 0.899 0.020 . 1 . . . . . 10 ILE HD1 . 51351 1 97 . 1 . 1 10 10 ILE HD12 H 1 0.899 0.020 . 1 . . . . . 10 ILE HD1 . 51351 1 98 . 1 . 1 10 10 ILE HD13 H 1 0.899 0.020 . 1 . . . . . 10 ILE HD1 . 51351 1 99 . 1 . 1 10 10 ILE C C 13 175.554 0.3 . 1 . . . . . 10 ILE C . 51351 1 100 . 1 . 1 10 10 ILE CA C 13 60.109 0.3 . 1 . . . . . 10 ILE CA . 51351 1 101 . 1 . 1 10 10 ILE CB C 13 40.352 0.3 . 1 . . . . . 10 ILE CB . 51351 1 102 . 1 . 1 10 10 ILE CG1 C 13 26.821 0.3 . 1 . . . . . 10 ILE CG1 . 51351 1 103 . 1 . 1 10 10 ILE CG2 C 13 17.220 0.3 . 1 . . . . . 10 ILE CG2 . 51351 1 104 . 1 . 1 10 10 ILE CD1 C 13 12.938 0.3 . 1 . . . . . 10 ILE CD1 . 51351 1 105 . 1 . 1 10 10 ILE N N 15 123.546 0.3 . 1 . . . . . 10 ILE N . 51351 1 106 . 1 . 1 11 11 ASN H H 1 8.675 0.020 . 1 . . . . . 11 ASN H . 51351 1 107 . 1 . 1 11 11 ASN HA H 1 4.655 0.020 . 1 . . . . . 11 ASN HA . 51351 1 108 . 1 . 1 11 11 ASN HB2 H 1 2.613 0.020 . 2 . . . . . 11 ASN HB2 . 51351 1 109 . 1 . 1 11 11 ASN HB3 H 1 2.891 0.020 . 2 . . . . . 11 ASN HB3 . 51351 1 110 . 1 . 1 11 11 ASN HD21 H 1 7.735 0.020 . 1 . . . . . 11 ASN HD21 . 51351 1 111 . 1 . 1 11 11 ASN HD22 H 1 7.011 0.020 . 1 . . . . . 11 ASN HD22 . 51351 1 112 . 1 . 1 11 11 ASN C C 13 175.114 0.3 . 1 . . . . . 11 ASN C . 51351 1 113 . 1 . 1 11 11 ASN CA C 13 52.494 0.3 . 1 . . . . . 11 ASN CA . 51351 1 114 . 1 . 1 11 11 ASN CB C 13 38.117 0.3 . 1 . . . . . 11 ASN CB . 51351 1 115 . 1 . 1 11 11 ASN N N 15 125.359 0.3 . 1 . . . . . 11 ASN N . 51351 1 116 . 1 . 1 11 11 ASN ND2 N 15 114.332 0.3 . 1 . . . . . 11 ASN ND2 . 51351 1 117 . 1 . 1 12 12 GLY H H 1 8.964 0.020 . 1 . . . . . 12 GLY H . 51351 1 118 . 1 . 1 12 12 GLY HA2 H 1 2.892 0.020 . 2 . . . . . 12 GLY HA2 . 51351 1 119 . 1 . 1 12 12 GLY HA3 H 1 4.055 0.020 . 2 . . . . . 12 GLY HA3 . 51351 1 120 . 1 . 1 12 12 GLY C C 13 174.214 0.3 . 1 . . . . . 12 GLY C . 51351 1 121 . 1 . 1 12 12 GLY CA C 13 45.496 0.3 . 1 . . . . . 12 GLY CA . 51351 1 122 . 1 . 1 12 12 GLY N N 15 107.000 0.3 . 1 . . . . . 12 GLY N . 51351 1 123 . 1 . 1 13 13 GLY H H 1 8.813 0.020 . 1 . . . . . 13 GLY H . 51351 1 124 . 1 . 1 13 13 GLY HA2 H 1 3.441 0.020 . 2 . . . . . 13 GLY HA2 . 51351 1 125 . 1 . 1 13 13 GLY HA3 H 1 4.233 0.020 . 2 . . . . . 13 GLY HA3 . 51351 1 126 . 1 . 1 13 13 GLY C C 13 172.949 0.3 . 1 . . . . . 13 GLY C . 51351 1 127 . 1 . 1 13 13 GLY CA C 13 43.934 0.3 . 1 . . . . . 13 GLY CA . 51351 1 128 . 1 . 1 13 13 GLY N N 15 111.800 0.3 . 1 . . . . . 13 GLY N . 51351 1 129 . 1 . 1 14 14 TRP H H 1 8.212 0.020 . 1 . . . . . 14 TRP H . 51351 1 130 . 1 . 1 14 14 TRP HA H 1 4.869 0.020 . 1 . . . . . 14 TRP HA . 51351 1 131 . 1 . 1 14 14 TRP HB2 H 1 2.841 0.020 . 2 . . . . . 14 TRP HB2 . 51351 1 132 . 1 . 1 14 14 TRP HB3 H 1 3.223 0.020 . 2 . . . . . 14 TRP HB3 . 51351 1 133 . 1 . 1 14 14 TRP HD1 H 1 7.134 0.020 . 1 . . . . . 14 TRP HD1 . 51351 1 134 . 1 . 1 14 14 TRP HE1 H 1 9.496 0.020 . 1 . . . . . 14 TRP HE1 . 51351 1 135 . 1 . 1 14 14 TRP HE3 H 1 7.040 0.020 . 1 . . . . . 14 TRP HE3 . 51351 1 136 . 1 . 1 14 14 TRP HZ2 H 1 6.478 0.020 . 1 . . . . . 14 TRP HZ2 . 51351 1 137 . 1 . 1 14 14 TRP HZ3 H 1 6.623 0.020 . 1 . . . . . 14 TRP HZ3 . 51351 1 138 . 1 . 1 14 14 TRP HH2 H 1 6.806 0.020 . 1 . . . . . 14 TRP HH2 . 51351 1 139 . 1 . 1 14 14 TRP C C 13 180.382 0.3 . 1 . . . . . 14 TRP C . 51351 1 140 . 1 . 1 14 14 TRP CA C 13 57.349 0.3 . 1 . . . . . 14 TRP CA . 51351 1 141 . 1 . 1 14 14 TRP CB C 13 31.509 0.3 . 1 . . . . . 14 TRP CB . 51351 1 142 . 1 . 1 14 14 TRP CD1 C 13 127.431 0.3 . 1 . . . . . 14 TRP CD1 . 51351 1 143 . 1 . 1 14 14 TRP CE3 C 13 119.920 0.3 . 1 . . . . . 14 TRP CE3 . 51351 1 144 . 1 . 1 14 14 TRP CZ2 C 13 114.292 0.3 . 1 . . . . . 14 TRP CZ2 . 51351 1 145 . 1 . 1 14 14 TRP CZ3 C 13 121.581 0.3 . 1 . . . . . 14 TRP CZ3 . 51351 1 146 . 1 . 1 14 14 TRP CH2 C 13 124.574 0.3 . 1 . . . . . 14 TRP CH2 . 51351 1 147 . 1 . 1 14 14 TRP N N 15 121.930 0.3 . 1 . . . . . 14 TRP N . 51351 1 148 . 1 . 1 14 14 TRP NE1 N 15 127.265 0.3 . 1 . . . . . 14 TRP NE1 . 51351 1 149 . 1 . 1 15 15 GLY H H 1 9.269 0.020 . 1 . . . . . 15 GLY H . 51351 1 150 . 1 . 1 15 15 GLY HA2 H 1 4.241 0.020 . 2 . . . . . 15 GLY HA2 . 51351 1 151 . 1 . 1 15 15 GLY HA3 H 1 4.279 0.020 . 2 . . . . . 15 GLY HA3 . 51351 1 152 . 1 . 1 15 15 GLY CA C 13 44.299 0.3 . 1 . . . . . 15 GLY CA . 51351 1 153 . 1 . 1 15 15 GLY N N 15 111.370 0.3 . 1 . . . . . 15 GLY N . 51351 1 154 . 1 . 1 16 16 PRO HA H 1 4.325 0.020 . 1 . . . . . 16 PRO HA . 51351 1 155 . 1 . 1 16 16 PRO HB2 H 1 1.857 0.020 . 2 . . . . . 16 PRO HB2 . 51351 1 156 . 1 . 1 16 16 PRO HB3 H 1 2.263 0.020 . 2 . . . . . 16 PRO HB3 . 51351 1 157 . 1 . 1 16 16 PRO HG2 H 1 1.957 0.020 . 2 . . . . . 16 PRO HG2 . 51351 1 158 . 1 . 1 16 16 PRO HG3 H 1 1.989 0.020 . 2 . . . . . 16 PRO HG3 . 51351 1 159 . 1 . 1 16 16 PRO HD2 H 1 3.524 0.020 . 2 . . . . . 16 PRO HD2 . 51351 1 160 . 1 . 1 16 16 PRO HD3 H 1 3.643 0.020 . 2 . . . . . 16 PRO HD3 . 51351 1 161 . 1 . 1 16 16 PRO C C 13 177.968 0.3 . 1 . . . . . 16 PRO C . 51351 1 162 . 1 . 1 16 16 PRO CA C 13 61.887 0.3 . 1 . . . . . 16 PRO CA . 51351 1 163 . 1 . 1 16 16 PRO CB C 13 32.255 0.3 . 1 . . . . . 16 PRO CB . 51351 1 164 . 1 . 1 16 16 PRO CG C 13 26.984 0.3 . 1 . . . . . 16 PRO CG . 51351 1 165 . 1 . 1 16 16 PRO CD C 13 49.283 0.3 . 1 . . . . . 16 PRO CD . 51351 1 166 . 1 . 1 17 17 TRP H H 1 8.204 0.020 . 1 . . . . . 17 TRP H . 51351 1 167 . 1 . 1 17 17 TRP HA H 1 4.400 0.020 . 1 . . . . . 17 TRP HA . 51351 1 168 . 1 . 1 17 17 TRP HB2 H 1 2.675 0.020 . 2 . . . . . 17 TRP HB2 . 51351 1 169 . 1 . 1 17 17 TRP HB3 H 1 2.968 0.020 . 2 . . . . . 17 TRP HB3 . 51351 1 170 . 1 . 1 17 17 TRP HD1 H 1 7.102 0.020 . 1 . . . . . 17 TRP HD1 . 51351 1 171 . 1 . 1 17 17 TRP HE1 H 1 9.796 0.020 . 1 . . . . . 17 TRP HE1 . 51351 1 172 . 1 . 1 17 17 TRP HE3 H 1 6.799 0.020 . 1 . . . . . 17 TRP HE3 . 51351 1 173 . 1 . 1 17 17 TRP HZ2 H 1 6.927 0.020 . 1 . . . . . 17 TRP HZ2 . 51351 1 174 . 1 . 1 17 17 TRP HZ3 H 1 6.495 0.020 . 1 . . . . . 17 TRP HZ3 . 51351 1 175 . 1 . 1 17 17 TRP HH2 H 1 6.337 0.020 . 1 . . . . . 17 TRP HH2 . 51351 1 176 . 1 . 1 17 17 TRP C C 13 177.968 0.3 . 1 . . . . . 17 TRP C . 51351 1 177 . 1 . 1 17 17 TRP CA C 13 57.577 0.3 . 1 . . . . . 17 TRP CA . 51351 1 178 . 1 . 1 17 17 TRP CB C 13 30.875 0.3 . 1 . . . . . 17 TRP CB . 51351 1 179 . 1 . 1 17 17 TRP CD1 C 13 127.271 0.3 . 1 . . . . . 17 TRP CD1 . 51351 1 180 . 1 . 1 17 17 TRP CE3 C 13 118.508 0.3 . 1 . . . . . 17 TRP CE3 . 51351 1 181 . 1 . 1 17 17 TRP CZ2 C 13 114.234 0.3 . 1 . . . . . 17 TRP CZ2 . 51351 1 182 . 1 . 1 17 17 TRP CZ3 C 13 121.519 0.3 . 1 . . . . . 17 TRP CZ3 . 51351 1 183 . 1 . 1 17 17 TRP CH2 C 13 123.884 0.3 . 1 . . . . . 17 TRP CH2 . 51351 1 184 . 1 . 1 17 17 TRP N N 15 120.301 0.3 . 1 . . . . . 17 TRP N . 51351 1 185 . 1 . 1 17 17 TRP NE1 N 15 128.903 0.3 . 1 . . . . . 17 TRP NE1 . 51351 1 186 . 1 . 1 18 18 SER H H 1 9.366 0.020 . 1 . . . . . 18 SER H . 51351 1 187 . 1 . 1 18 18 SER HA H 1 4.652 0.020 . 1 . . . . . 18 SER HA . 51351 1 188 . 1 . 1 18 18 SER HB2 H 1 4.030 0.020 . 2 . . . . . 18 SER HB2 . 51351 1 189 . 1 . 1 18 18 SER HB3 H 1 4.448 0.020 . 2 . . . . . 18 SER HB3 . 51351 1 190 . 1 . 1 18 18 SER C C 13 171.321 0.3 . 1 . . . . . 18 SER C . 51351 1 191 . 1 . 1 18 18 SER CA C 13 57.706 0.3 . 1 . . . . . 18 SER CA . 51351 1 192 . 1 . 1 18 18 SER CB C 13 63.025 0.3 . 1 . . . . . 18 SER CB . 51351 1 193 . 1 . 1 18 18 SER N N 15 119.736 0.3 . 1 . . . . . 18 SER N . 51351 1 194 . 1 . 1 19 19 PRO HA H 1 4.427 0.020 . 1 . . . . . 19 PRO HA . 51351 1 195 . 1 . 1 19 19 PRO HB2 H 1 1.768 0.020 . 2 . . . . . 19 PRO HB2 . 51351 1 196 . 1 . 1 19 19 PRO HB3 H 1 2.432 0.020 . 2 . . . . . 19 PRO HB3 . 51351 1 197 . 1 . 1 19 19 PRO HG2 H 1 1.986 0.020 . 2 . . . . . 19 PRO HG2 . 51351 1 198 . 1 . 1 19 19 PRO HG3 H 1 2.063 0.020 . 2 . . . . . 19 PRO HG3 . 51351 1 199 . 1 . 1 19 19 PRO HD2 H 1 3.647 0.020 . 2 . . . . . 19 PRO HD2 . 51351 1 200 . 1 . 1 19 19 PRO HD3 H 1 3.846 0.020 . 2 . . . . . 19 PRO HD3 . 51351 1 201 . 1 . 1 19 19 PRO C C 13 177.968 0.3 . 1 . . . . . 19 PRO C . 51351 1 202 . 1 . 1 19 19 PRO CA C 13 62.855 0.3 . 1 . . . . . 19 PRO CA . 51351 1 203 . 1 . 1 19 19 PRO CB C 13 31.910 0.3 . 1 . . . . . 19 PRO CB . 51351 1 204 . 1 . 1 19 19 PRO CG C 13 27.925 0.3 . 1 . . . . . 19 PRO CG . 51351 1 205 . 1 . 1 19 19 PRO CD C 13 50.205 0.3 . 1 . . . . . 19 PRO CD . 51351 1 206 . 1 . 1 20 20 TRP H H 1 8.183 0.020 . 1 . . . . . 20 TRP H . 51351 1 207 . 1 . 1 20 20 TRP HA H 1 4.499 0.020 . 1 . . . . . 20 TRP HA . 51351 1 208 . 1 . 1 20 20 TRP HB2 H 1 2.882 0.020 . 2 . . . . . 20 TRP HB2 . 51351 1 209 . 1 . 1 20 20 TRP HB3 H 1 3.133 0.020 . 2 . . . . . 20 TRP HB3 . 51351 1 210 . 1 . 1 20 20 TRP HD1 H 1 7.265 0.020 . 1 . . . . . 20 TRP HD1 . 51351 1 211 . 1 . 1 20 20 TRP HE1 H 1 9.889 0.020 . 1 . . . . . 20 TRP HE1 . 51351 1 212 . 1 . 1 20 20 TRP HE3 H 1 6.989 0.020 . 1 . . . . . 20 TRP HE3 . 51351 1 213 . 1 . 1 20 20 TRP HZ2 H 1 6.920 0.020 . 1 . . . . . 20 TRP HZ2 . 51351 1 214 . 1 . 1 20 20 TRP HZ3 H 1 6.859 0.020 . 1 . . . . . 20 TRP HZ3 . 51351 1 215 . 1 . 1 20 20 TRP HH2 H 1 6.508 0.020 . 1 . . . . . 20 TRP HH2 . 51351 1 216 . 1 . 1 20 20 TRP C C 13 177.604 0.3 . 1 . . . . . 20 TRP C . 51351 1 217 . 1 . 1 20 20 TRP CA C 13 57.785 0.3 . 1 . . . . . 20 TRP CA . 51351 1 218 . 1 . 1 20 20 TRP CB C 13 30.181 0.3 . 1 . . . . . 20 TRP CB . 51351 1 219 . 1 . 1 20 20 TRP CD1 C 13 127.584 0.3 . 1 . . . . . 20 TRP CD1 . 51351 1 220 . 1 . 1 20 20 TRP CE3 C 13 118.781 0.3 . 1 . . . . . 20 TRP CE3 . 51351 1 221 . 1 . 1 20 20 TRP CZ2 C 13 114.975 0.3 . 1 . . . . . 20 TRP CZ2 . 51351 1 222 . 1 . 1 20 20 TRP CZ3 C 13 122.917 0.3 . 1 . . . . . 20 TRP CZ3 . 51351 1 223 . 1 . 1 20 20 TRP CH2 C 13 123.287 0.3 . 1 . . . . . 20 TRP CH2 . 51351 1 224 . 1 . 1 20 20 TRP N N 15 124.026 0.3 . 1 . . . . . 20 TRP N . 51351 1 225 . 1 . 1 20 20 TRP NE1 N 15 128.840 0.3 . 1 . . . . . 20 TRP NE1 . 51351 1 226 . 1 . 1 21 21 ASP H H 1 9.007 0.020 . 1 . . . . . 21 ASP H . 51351 1 227 . 1 . 1 21 21 ASP HA H 1 4.673 0.020 . 1 . . . . . 21 ASP HA . 51351 1 228 . 1 . 1 21 21 ASP HB2 H 1 3.071 0.020 . 1 . . . . . 21 ASP HB2 . 51351 1 229 . 1 . 1 21 21 ASP HB3 H 1 3.071 0.020 . 1 . . . . . 21 ASP HB3 . 51351 1 230 . 1 . 1 21 21 ASP C C 13 174.750 0.3 . 1 . . . . . 21 ASP C . 51351 1 231 . 1 . 1 21 21 ASP CA C 13 52.879 0.3 . 1 . . . . . 21 ASP CA . 51351 1 232 . 1 . 1 21 21 ASP CB C 13 41.031 0.3 . 1 . . . . . 21 ASP CB . 51351 1 233 . 1 . 1 21 21 ASP N N 15 123.642 0.3 . 1 . . . . . 21 ASP N . 51351 1 234 . 1 . 1 22 22 ILE H H 1 7.975 0.020 . 1 . . . . . 22 ILE H . 51351 1 235 . 1 . 1 22 22 ILE HA H 1 3.925 0.020 . 1 . . . . . 22 ILE HA . 51351 1 236 . 1 . 1 22 22 ILE HB H 1 1.777 0.020 . 1 . . . . . 22 ILE HB . 51351 1 237 . 1 . 1 22 22 ILE HG12 H 1 1.292 0.020 . 2 . . . . . 22 ILE HG12 . 51351 1 238 . 1 . 1 22 22 ILE HG13 H 1 1.569 0.020 . 2 . . . . . 22 ILE HG13 . 51351 1 239 . 1 . 1 22 22 ILE HG21 H 1 0.987 0.020 . 1 . . . . . 22 ILE HG2 . 51351 1 240 . 1 . 1 22 22 ILE HG22 H 1 0.987 0.020 . 1 . . . . . 22 ILE HG2 . 51351 1 241 . 1 . 1 22 22 ILE HG23 H 1 0.987 0.020 . 1 . . . . . 22 ILE HG2 . 51351 1 242 . 1 . 1 22 22 ILE HD11 H 1 0.886 0.020 . 1 . . . . . 22 ILE HD1 . 51351 1 243 . 1 . 1 22 22 ILE HD12 H 1 0.886 0.020 . 1 . . . . . 22 ILE HD1 . 51351 1 244 . 1 . 1 22 22 ILE HD13 H 1 0.886 0.020 . 1 . . . . . 22 ILE HD1 . 51351 1 245 . 1 . 1 22 22 ILE C C 13 176.340 0.3 . 1 . . . . . 22 ILE C . 51351 1 246 . 1 . 1 22 22 ILE CA C 13 61.491 0.3 . 1 . . . . . 22 ILE CA . 51351 1 247 . 1 . 1 22 22 ILE CB C 13 38.190 0.3 . 1 . . . . . 22 ILE CB . 51351 1 248 . 1 . 1 22 22 ILE CG1 C 13 27.903 0.3 . 1 . . . . . 22 ILE CG1 . 51351 1 249 . 1 . 1 22 22 ILE CG2 C 13 17.224 0.3 . 1 . . . . . 22 ILE CG2 . 51351 1 250 . 1 . 1 22 22 ILE CD1 C 13 12.798 0.3 . 1 . . . . . 22 ILE CD1 . 51351 1 251 . 1 . 1 22 22 ILE N N 15 117.311 0.3 . 1 . . . . . 22 ILE N . 51351 1 252 . 1 . 1 23 23 CYS H H 1 8.638 0.020 . 1 . . . . . 23 CYS H . 51351 1 253 . 1 . 1 23 23 CYS HA H 1 4.240 0.020 . 1 . . . . . 23 CYS HA . 51351 1 254 . 1 . 1 23 23 CYS HB2 H 1 2.824 0.020 . 2 . . . . . 23 CYS HB2 . 51351 1 255 . 1 . 1 23 23 CYS HB3 H 1 2.962 0.020 . 2 . . . . . 23 CYS HB3 . 51351 1 256 . 1 . 1 23 23 CYS C C 13 175.305 0.3 . 1 . . . . . 23 CYS C . 51351 1 257 . 1 . 1 23 23 CYS CA C 13 57.093 0.3 . 1 . . . . . 23 CYS CA . 51351 1 258 . 1 . 1 23 23 CYS CB C 13 41.681 0.3 . 1 . . . . . 23 CYS CB . 51351 1 259 . 1 . 1 23 23 CYS N N 15 124.122 0.3 . 1 . . . . . 23 CYS N . 51351 1 260 . 1 . 1 24 24 SER H H 1 8.491 0.020 . 1 . . . . . 24 SER H . 51351 1 261 . 1 . 1 24 24 SER HA H 1 4.130 0.020 . 1 . . . . . 24 SER HA . 51351 1 262 . 1 . 1 24 24 SER HB2 H 1 4.161 0.020 . 2 . . . . . 24 SER HB2 . 51351 1 263 . 1 . 1 24 24 SER HB3 H 1 4.115 0.020 . 2 . . . . . 24 SER HB3 . 51351 1 264 . 1 . 1 24 24 SER C C 13 173.945 0.3 . 1 . . . . . 24 SER C . 51351 1 265 . 1 . 1 24 24 SER CA C 13 61.346 0.3 . 1 . . . . . 24 SER CA . 51351 1 266 . 1 . 1 24 24 SER CB C 13 62.725 0.3 . 1 . . . . . 24 SER CB . 51351 1 267 . 1 . 1 24 24 SER N N 15 123.522 0.3 . 1 . . . . . 24 SER N . 51351 1 268 . 1 . 1 25 25 VAL H H 1 6.947 0.020 . 1 . . . . . 25 VAL H . 51351 1 269 . 1 . 1 25 25 VAL HA H 1 4.886 0.020 . 1 . . . . . 25 VAL HA . 51351 1 270 . 1 . 1 25 25 VAL HB H 1 2.438 0.020 . 1 . . . . . 25 VAL HB . 51351 1 271 . 1 . 1 25 25 VAL HG11 H 1 0.466 0.020 . 2 . . . . . 25 VAL HG1 . 51351 1 272 . 1 . 1 25 25 VAL HG12 H 1 0.466 0.020 . 2 . . . . . 25 VAL HG1 . 51351 1 273 . 1 . 1 25 25 VAL HG13 H 1 0.466 0.020 . 2 . . . . . 25 VAL HG1 . 51351 1 274 . 1 . 1 25 25 VAL HG21 H 1 0.979 0.020 . 2 . . . . . 25 VAL HG2 . 51351 1 275 . 1 . 1 25 25 VAL HG22 H 1 0.979 0.020 . 2 . . . . . 25 VAL HG2 . 51351 1 276 . 1 . 1 25 25 VAL HG23 H 1 0.979 0.020 . 2 . . . . . 25 VAL HG2 . 51351 1 277 . 1 . 1 25 25 VAL C C 13 176.110 0.3 . 1 . . . . . 25 VAL C . 51351 1 278 . 1 . 1 25 25 VAL CA C 13 58.882 0.3 . 1 . . . . . 25 VAL CA . 51351 1 279 . 1 . 1 25 25 VAL CB C 13 36.252 0.3 . 1 . . . . . 25 VAL CB . 51351 1 280 . 1 . 1 25 25 VAL CG1 C 13 18.818 0.3 . 2 . . . . . 25 VAL CG1 . 51351 1 281 . 1 . 1 25 25 VAL CG2 C 13 21.972 0.3 . 2 . . . . . 25 VAL CG2 . 51351 1 282 . 1 . 1 25 25 VAL N N 15 111.547 0.3 . 1 . . . . . 25 VAL N . 51351 1 283 . 1 . 1 26 26 THR H H 1 8.744 0.020 . 1 . . . . . 26 THR H . 51351 1 284 . 1 . 1 26 26 THR HA H 1 4.051 0.020 . 1 . . . . . 26 THR HA . 51351 1 285 . 1 . 1 26 26 THR HB H 1 4.216 0.020 . 1 . . . . . 26 THR HB . 51351 1 286 . 1 . 1 26 26 THR HG21 H 1 1.201 0.020 . 1 . . . . . 26 THR HG2 . 51351 1 287 . 1 . 1 26 26 THR HG22 H 1 1.201 0.020 . 1 . . . . . 26 THR HG2 . 51351 1 288 . 1 . 1 26 26 THR HG23 H 1 1.201 0.020 . 1 . . . . . 26 THR HG2 . 51351 1 289 . 1 . 1 26 26 THR C C 13 174.060 0.3 . 1 . . . . . 26 THR C . 51351 1 290 . 1 . 1 26 26 THR CA C 13 63.181 0.3 . 1 . . . . . 26 THR CA . 51351 1 291 . 1 . 1 26 26 THR CB C 13 69.379 0.3 . 1 . . . . . 26 THR CB . 51351 1 292 . 1 . 1 26 26 THR CG2 C 13 22.088 0.3 . 1 . . . . . 26 THR CG2 . 51351 1 293 . 1 . 1 26 26 THR N N 15 110.835 0.3 . 1 . . . . . 26 THR N . 51351 1 294 . 1 . 1 27 27 CYS H H 1 7.552 0.020 . 1 . . . . . 27 CYS H . 51351 1 295 . 1 . 1 27 27 CYS HA H 1 4.602 0.020 . 1 . . . . . 27 CYS HA . 51351 1 296 . 1 . 1 27 27 CYS HB2 H 1 2.870 0.020 . 2 . . . . . 27 CYS HB2 . 51351 1 297 . 1 . 1 27 27 CYS HB3 H 1 3.552 0.020 . 2 . . . . . 27 CYS HB3 . 51351 1 298 . 1 . 1 27 27 CYS C C 13 172.563 0.3 . 1 . . . . . 27 CYS C . 51351 1 299 . 1 . 1 27 27 CYS CA C 13 54.533 0.3 . 1 . . . . . 27 CYS CA . 51351 1 300 . 1 . 1 27 27 CYS CB C 13 44.462 0.3 . 1 . . . . . 27 CYS CB . 51351 1 301 . 1 . 1 27 27 CYS N N 15 114.052 0.3 . 1 . . . . . 27 CYS N . 51351 1 302 . 1 . 1 28 28 GLY H H 1 9.072 0.020 . 1 . . . . . 28 GLY H . 51351 1 303 . 1 . 1 28 28 GLY HA2 H 1 3.751 0.020 . 2 . . . . . 28 GLY HA2 . 51351 1 304 . 1 . 1 28 28 GLY HA3 H 1 4.127 0.020 . 2 . . . . . 28 GLY HA3 . 51351 1 305 . 1 . 1 28 28 GLY C C 13 174.444 0.3 . 1 . . . . . 28 GLY C . 51351 1 306 . 1 . 1 28 28 GLY CA C 13 45.757 0.3 . 1 . . . . . 28 GLY CA . 51351 1 307 . 1 . 1 28 28 GLY N N 15 108.925 0.3 . 1 . . . . . 28 GLY N . 51351 1 308 . 1 . 1 29 29 GLY H H 1 8.413 0.020 . 1 . . . . . 29 GLY H . 51351 1 309 . 1 . 1 29 29 GLY HA2 H 1 3.128 0.020 . 2 . . . . . 29 GLY HA2 . 51351 1 310 . 1 . 1 29 29 GLY HA3 H 1 4.282 0.020 . 2 . . . . . 29 GLY HA3 . 51351 1 311 . 1 . 1 29 29 GLY C C 13 171.858 0.3 . 1 . . . . . 29 GLY C . 51351 1 312 . 1 . 1 29 29 GLY CA C 13 45.667 0.3 . 1 . . . . . 29 GLY CA . 51351 1 313 . 1 . 1 29 29 GLY N N 15 109.545 0.3 . 1 . . . . . 29 GLY N . 51351 1 314 . 1 . 1 30 30 GLY H H 1 8.573 0.020 . 1 . . . . . 30 GLY H . 51351 1 315 . 1 . 1 30 30 GLY HA2 H 1 3.683 0.020 . 2 . . . . . 30 GLY HA2 . 51351 1 316 . 1 . 1 30 30 GLY HA3 H 1 4.442 0.020 . 2 . . . . . 30 GLY HA3 . 51351 1 317 . 1 . 1 30 30 GLY C C 13 173.582 0.3 . 1 . . . . . 30 GLY C . 51351 1 318 . 1 . 1 30 30 GLY CA C 13 44.563 0.3 . 1 . . . . . 30 GLY CA . 51351 1 319 . 1 . 1 30 30 GLY N N 15 115.789 0.3 . 1 . . . . . 30 GLY N . 51351 1 320 . 1 . 1 31 31 VAL H H 1 8.777 0.020 . 1 . . . . . 31 VAL H . 51351 1 321 . 1 . 1 31 31 VAL HA H 1 5.237 0.020 . 1 . . . . . 31 VAL HA . 51351 1 322 . 1 . 1 31 31 VAL HB H 1 1.931 0.020 . 1 . . . . . 31 VAL HB . 51351 1 323 . 1 . 1 31 31 VAL HG11 H 1 0.841 0.020 . 2 . . . . . 31 VAL HG1 . 51351 1 324 . 1 . 1 31 31 VAL HG12 H 1 0.841 0.020 . 2 . . . . . 31 VAL HG1 . 51351 1 325 . 1 . 1 31 31 VAL HG13 H 1 0.841 0.020 . 2 . . . . . 31 VAL HG1 . 51351 1 326 . 1 . 1 31 31 VAL HG21 H 1 0.835 0.020 . 2 . . . . . 31 VAL HG2 . 51351 1 327 . 1 . 1 31 31 VAL HG22 H 1 0.835 0.020 . 2 . . . . . 31 VAL HG2 . 51351 1 328 . 1 . 1 31 31 VAL HG23 H 1 0.835 0.020 . 2 . . . . . 31 VAL HG2 . 51351 1 329 . 1 . 1 31 31 VAL C C 13 175.440 0.3 . 1 . . . . . 31 VAL C . 51351 1 330 . 1 . 1 31 31 VAL CA C 13 60.234 0.3 . 1 . . . . . 31 VAL CA . 51351 1 331 . 1 . 1 31 31 VAL CB C 13 36.539 0.3 . 1 . . . . . 31 VAL CB . 51351 1 332 . 1 . 1 31 31 VAL CG1 C 13 19.992 0.3 . 2 . . . . . 31 VAL CG1 . 51351 1 333 . 1 . 1 31 31 VAL CG2 C 13 21.185 0.3 . 2 . . . . . 31 VAL CG2 . 51351 1 334 . 1 . 1 31 31 VAL N N 15 117.497 0.3 . 1 . . . . . 31 VAL N . 51351 1 335 . 1 . 1 32 32 GLN H H 1 8.614 0.020 . 1 . . . . . 32 GLN H . 51351 1 336 . 1 . 1 32 32 GLN HA H 1 5.056 0.020 . 1 . . . . . 32 GLN HA . 51351 1 337 . 1 . 1 32 32 GLN HB2 H 1 2.038 0.020 . 2 . . . . . 32 GLN HB2 . 51351 1 338 . 1 . 1 32 32 GLN HB3 H 1 2.346 0.020 . 2 . . . . . 32 GLN HB3 . 51351 1 339 . 1 . 1 32 32 GLN HG2 H 1 1.976 0.020 . 1 . . . . . 32 GLN HG2 . 51351 1 340 . 1 . 1 32 32 GLN HG3 H 1 1.976 0.020 . 1 . . . . . 32 GLN HG3 . 51351 1 341 . 1 . 1 32 32 GLN HE21 H 1 7.797 0.020 . 1 . . . . . 32 GLN HE21 . 51351 1 342 . 1 . 1 32 32 GLN HE22 H 1 6.798 0.020 . 1 . . . . . 32 GLN HE22 . 51351 1 343 . 1 . 1 32 32 GLN C C 13 173.447 0.3 . 1 . . . . . 32 GLN C . 51351 1 344 . 1 . 1 32 32 GLN CA C 13 53.787 0.3 . 1 . . . . . 32 GLN CA . 51351 1 345 . 1 . 1 32 32 GLN CB C 13 31.497 0.3 . 1 . . . . . 32 GLN CB . 51351 1 346 . 1 . 1 32 32 GLN CG C 13 33.536 0.3 . 1 . . . . . 32 GLN CG . 51351 1 347 . 1 . 1 32 32 GLN N N 15 120.579 0.3 . 1 . . . . . 32 GLN N . 51351 1 348 . 1 . 1 32 32 GLN NE2 N 15 110.909 0.3 . 1 . . . . . 32 GLN NE2 . 51351 1 349 . 1 . 1 33 33 LYS H H 1 8.813 0.020 . 1 . . . . . 33 LYS H . 51351 1 350 . 1 . 1 33 33 LYS HA H 1 6.040 0.020 . 1 . . . . . 33 LYS HA . 51351 1 351 . 1 . 1 33 33 LYS HB2 H 1 1.846 0.020 . 1 . . . . . 33 LYS HB2 . 51351 1 352 . 1 . 1 33 33 LYS HB3 H 1 1.846 0.020 . 1 . . . . . 33 LYS HB3 . 51351 1 353 . 1 . 1 33 33 LYS HG2 H 1 1.349 0.020 . 2 . . . . . 33 LYS HG2 . 51351 1 354 . 1 . 1 33 33 LYS HG3 H 1 1.556 0.020 . 2 . . . . . 33 LYS HG3 . 51351 1 355 . 1 . 1 33 33 LYS HD2 H 1 1.624 0.020 . 1 . . . . . 33 LYS HD2 . 51351 1 356 . 1 . 1 33 33 LYS HD3 H 1 1.624 0.020 . 1 . . . . . 33 LYS HD3 . 51351 1 357 . 1 . 1 33 33 LYS HE2 H 1 2.966 0.020 . 1 . . . . . 33 LYS HE2 . 51351 1 358 . 1 . 1 33 33 LYS HE3 H 1 2.966 0.020 . 1 . . . . . 33 LYS HE3 . 51351 1 359 . 1 . 1 33 33 LYS C C 13 175.286 0.3 . 1 . . . . . 33 LYS C . 51351 1 360 . 1 . 1 33 33 LYS CA C 13 54.953 0.3 . 1 . . . . . 33 LYS CA . 51351 1 361 . 1 . 1 33 33 LYS CB C 13 37.255 0.3 . 1 . . . . . 33 LYS CB . 51351 1 362 . 1 . 1 33 33 LYS CG C 13 24.075 0.3 . 1 . . . . . 33 LYS CG . 51351 1 363 . 1 . 1 33 33 LYS CD C 13 29.582 0.3 . 1 . . . . . 33 LYS CD . 51351 1 364 . 1 . 1 33 33 LYS CE C 13 42.061 0.3 . 1 . . . . . 33 LYS CE . 51351 1 365 . 1 . 1 33 33 LYS N N 15 120.160 0.3 . 1 . . . . . 33 LYS N . 51351 1 366 . 1 . 1 34 34 ARG H H 1 8.466 0.020 . 1 . . . . . 34 ARG H . 51351 1 367 . 1 . 1 34 34 ARG HA H 1 4.551 0.020 . 1 . . . . . 34 ARG HA . 51351 1 368 . 1 . 1 34 34 ARG C C 13 174.156 0.3 . 1 . . . . . 34 ARG C . 51351 1 369 . 1 . 1 34 34 ARG CA C 13 54.515 0.3 . 1 . . . . . 34 ARG CA . 51351 1 370 . 1 . 1 34 34 ARG CB C 13 33.217 0.3 . 1 . . . . . 34 ARG CB . 51351 1 371 . 1 . 1 34 34 ARG N N 15 117.498 0.3 . 1 . . . . . 34 ARG N . 51351 1 372 . 1 . 1 35 35 SER H H 1 8.578 0.020 . 1 . . . . . 35 SER H . 51351 1 373 . 1 . 1 35 35 SER HA H 1 5.996 0.020 . 1 . . . . . 35 SER HA . 51351 1 374 . 1 . 1 35 35 SER HB2 H 1 3.863 0.020 . 1 . . . . . 35 SER HB2 . 51351 1 375 . 1 . 1 35 35 SER HB3 H 1 3.863 0.020 . 1 . . . . . 35 SER HB3 . 51351 1 376 . 1 . 1 35 35 SER C C 13 172.432 0.3 . 1 . . . . . 35 SER C . 51351 1 377 . 1 . 1 35 35 SER CA C 13 57.689 0.3 . 1 . . . . . 35 SER CA . 51351 1 378 . 1 . 1 35 35 SER CB C 13 67.667 0.3 . 1 . . . . . 35 SER CB . 51351 1 379 . 1 . 1 35 35 SER N N 15 113.094 0.3 . 1 . . . . . 35 SER N . 51351 1 380 . 1 . 1 36 36 ARG H H 1 8.506 0.020 . 1 . . . . . 36 ARG H . 51351 1 381 . 1 . 1 36 36 ARG HA H 1 4.717 0.020 . 1 . . . . . 36 ARG HA . 51351 1 382 . 1 . 1 36 36 ARG C C 13 173.371 0.3 . 1 . . . . . 36 ARG C . 51351 1 383 . 1 . 1 36 36 ARG CA C 13 54.110 0.3 . 1 . . . . . 36 ARG CA . 51351 1 384 . 1 . 1 36 36 ARG CB C 13 32.604 0.3 . 1 . . . . . 36 ARG CB . 51351 1 385 . 1 . 1 36 36 ARG N N 15 118.032 0.3 . 1 . . . . . 36 ARG N . 51351 1 386 . 1 . 1 37 37 LEU H H 1 8.493 0.020 . 1 . . . . . 37 LEU H . 51351 1 387 . 1 . 1 37 37 LEU HA H 1 4.920 0.020 . 1 . . . . . 37 LEU HA . 51351 1 388 . 1 . 1 37 37 LEU HB2 H 1 1.197 0.020 . 2 . . . . . 37 LEU HB2 . 51351 1 389 . 1 . 1 37 37 LEU HB3 H 1 1.561 0.020 . 2 . . . . . 37 LEU HB3 . 51351 1 390 . 1 . 1 37 37 LEU HG H 1 1.516 0.020 . 1 . . . . . 37 LEU HG . 51351 1 391 . 1 . 1 37 37 LEU HD11 H 1 0.905 0.020 . 2 . . . . . 37 LEU HD1 . 51351 1 392 . 1 . 1 37 37 LEU HD12 H 1 0.905 0.020 . 2 . . . . . 37 LEU HD1 . 51351 1 393 . 1 . 1 37 37 LEU HD13 H 1 0.905 0.020 . 2 . . . . . 37 LEU HD1 . 51351 1 394 . 1 . 1 37 37 LEU HD21 H 1 0.864 0.020 . 2 . . . . . 37 LEU HD2 . 51351 1 395 . 1 . 1 37 37 LEU HD22 H 1 0.864 0.020 . 2 . . . . . 37 LEU HD2 . 51351 1 396 . 1 . 1 37 37 LEU HD23 H 1 0.864 0.020 . 2 . . . . . 37 LEU HD2 . 51351 1 397 . 1 . 1 37 37 LEU C C 13 177.029 0.3 . 1 . . . . . 37 LEU C . 51351 1 398 . 1 . 1 37 37 LEU CA C 13 52.944 0.3 . 1 . . . . . 37 LEU CA . 51351 1 399 . 1 . 1 37 37 LEU CB C 13 46.001 0.3 . 1 . . . . . 37 LEU CB . 51351 1 400 . 1 . 1 37 37 LEU CG C 13 26.919 0.3 . 1 . . . . . 37 LEU CG . 51351 1 401 . 1 . 1 37 37 LEU CD1 C 13 23.668 0.3 . 2 . . . . . 37 LEU CD1 . 51351 1 402 . 1 . 1 37 37 LEU CD2 C 13 25.544 0.3 . 2 . . . . . 37 LEU CD2 . 51351 1 403 . 1 . 1 37 37 LEU N N 15 117.664 0.3 . 1 . . . . . 37 LEU N . 51351 1 404 . 1 . 1 38 38 CYS H H 1 9.135 0.020 . 1 . . . . . 38 CYS H . 51351 1 405 . 1 . 1 38 38 CYS HA H 1 4.712 0.020 . 1 . . . . . 38 CYS HA . 51351 1 406 . 1 . 1 38 38 CYS HB2 H 1 2.235 0.020 . 2 . . . . . 38 CYS HB2 . 51351 1 407 . 1 . 1 38 38 CYS HB3 H 1 2.931 0.020 . 2 . . . . . 38 CYS HB3 . 51351 1 408 . 1 . 1 38 38 CYS C C 13 173.524 0.3 . 1 . . . . . 38 CYS C . 51351 1 409 . 1 . 1 38 38 CYS CA C 13 52.508 0.3 . 1 . . . . . 38 CYS CA . 51351 1 410 . 1 . 1 38 38 CYS CB C 13 36.601 0.3 . 1 . . . . . 38 CYS CB . 51351 1 411 . 1 . 1 38 38 CYS N N 15 124.236 0.3 . 1 . . . . . 38 CYS N . 51351 1 412 . 1 . 1 39 39 ASN H H 1 7.508 0.020 . 1 . . . . . 39 ASN H . 51351 1 413 . 1 . 1 39 39 ASN HA H 1 4.562 0.020 . 1 . . . . . 39 ASN HA . 51351 1 414 . 1 . 1 39 39 ASN HB2 H 1 2.407 0.020 . 2 . . . . . 39 ASN HB2 . 51351 1 415 . 1 . 1 39 39 ASN HB3 H 1 3.169 0.020 . 2 . . . . . 39 ASN HB3 . 51351 1 416 . 1 . 1 39 39 ASN HD21 H 1 6.593 0.020 . 1 . . . . . 39 ASN HD21 . 51351 1 417 . 1 . 1 39 39 ASN HD22 H 1 7.506 0.020 . 1 . . . . . 39 ASN HD22 . 51351 1 418 . 1 . 1 39 39 ASN C C 13 174.463 0.3 . 1 . . . . . 39 ASN C . 51351 1 419 . 1 . 1 39 39 ASN CA C 13 50.962 0.3 . 1 . . . . . 39 ASN CA . 51351 1 420 . 1 . 1 39 39 ASN CB C 13 38.785 0.3 . 1 . . . . . 39 ASN CB . 51351 1 421 . 1 . 1 39 39 ASN N N 15 121.110 0.3 . 1 . . . . . 39 ASN N . 51351 1 422 . 1 . 1 39 39 ASN ND2 N 15 108.256 0.3 . 1 . . . . . 39 ASN ND2 . 51351 1 423 . 1 . 1 40 40 ASN H H 1 8.627 0.020 . 1 . . . . . 40 ASN H . 51351 1 424 . 1 . 1 40 40 ASN HA H 1 5.095 0.020 . 1 . . . . . 40 ASN HA . 51351 1 425 . 1 . 1 40 40 ASN HB2 H 1 2.126 0.020 . 2 . . . . . 40 ASN HB2 . 51351 1 426 . 1 . 1 40 40 ASN HB3 H 1 2.423 0.020 . 2 . . . . . 40 ASN HB3 . 51351 1 427 . 1 . 1 40 40 ASN HD21 H 1 7.063 0.020 . 1 . . . . . 40 ASN HD21 . 51351 1 428 . 1 . 1 40 40 ASN HD22 H 1 6.807 0.020 . 1 . . . . . 40 ASN HD22 . 51351 1 429 . 1 . 1 40 40 ASN C C 13 171.091 0.3 . 1 . . . . . 40 ASN C . 51351 1 430 . 1 . 1 40 40 ASN CA C 13 50.859 0.3 . 1 . . . . . 40 ASN CA . 51351 1 431 . 1 . 1 40 40 ASN CB C 13 39.379 0.3 . 1 . . . . . 40 ASN CB . 51351 1 432 . 1 . 1 40 40 ASN N N 15 120.022 0.3 . 1 . . . . . 40 ASN N . 51351 1 433 . 1 . 1 40 40 ASN ND2 N 15 110.313 0.3 . 1 . . . . . 40 ASN ND2 . 51351 1 434 . 1 . 1 41 41 PRO HA H 1 4.309 0.020 . 1 . . . . . 41 PRO HA . 51351 1 435 . 1 . 1 41 41 PRO HB2 H 1 2.012 0.020 . 2 . . . . . 41 PRO HB2 . 51351 1 436 . 1 . 1 41 41 PRO HB3 H 1 2.083 0.020 . 2 . . . . . 41 PRO HB3 . 51351 1 437 . 1 . 1 41 41 PRO HG2 H 1 1.686 0.020 . 2 . . . . . 41 PRO HG2 . 51351 1 438 . 1 . 1 41 41 PRO HG3 H 1 1.731 0.020 . 2 . . . . . 41 PRO HG3 . 51351 1 439 . 1 . 1 41 41 PRO HD2 H 1 3.260 0.020 . 2 . . . . . 41 PRO HD2 . 51351 1 440 . 1 . 1 41 41 PRO HD3 H 1 3.365 0.020 . 2 . . . . . 41 PRO HD3 . 51351 1 441 . 1 . 1 41 41 PRO C C 13 175.880 0.3 . 1 . . . . . 41 PRO C . 51351 1 442 . 1 . 1 41 41 PRO CA C 13 62.340 0.3 . 1 . . . . . 41 PRO CA . 51351 1 443 . 1 . 1 41 41 PRO CB C 13 34.309 0.3 . 1 . . . . . 41 PRO CB . 51351 1 444 . 1 . 1 41 41 PRO CG C 13 23.933 0.3 . 1 . . . . . 41 PRO CG . 51351 1 445 . 1 . 1 41 41 PRO CD C 13 49.716 0.3 . 1 . . . . . 41 PRO CD . 51351 1 446 . 1 . 1 42 42 ALA H H 1 7.975 0.020 . 1 . . . . . 42 ALA H . 51351 1 447 . 1 . 1 42 42 ALA HA H 1 4.665 0.020 . 1 . . . . . 42 ALA HA . 51351 1 448 . 1 . 1 42 42 ALA HB1 H 1 1.213 0.020 . 1 . . . . . 42 ALA HB . 51351 1 449 . 1 . 1 42 42 ALA HB2 H 1 1.213 0.020 . 1 . . . . . 42 ALA HB . 51351 1 450 . 1 . 1 42 42 ALA HB3 H 1 1.213 0.020 . 1 . . . . . 42 ALA HB . 51351 1 451 . 1 . 1 42 42 ALA C C 13 176.033 0.3 . 1 . . . . . 42 ALA C . 51351 1 452 . 1 . 1 42 42 ALA CA C 13 49.816 0.3 . 1 . . . . . 42 ALA CA . 51351 1 453 . 1 . 1 42 42 ALA CB C 13 16.885 0.3 . 1 . . . . . 42 ALA CB . 51351 1 454 . 1 . 1 42 42 ALA N N 15 119.366 0.3 . 1 . . . . . 42 ALA N . 51351 1 455 . 1 . 1 43 43 PRO HA H 1 4.420 0.020 . 1 . . . . . 43 PRO HA . 51351 1 456 . 1 . 1 43 43 PRO HB2 H 1 1.538 0.020 . 2 . . . . . 43 PRO HB2 . 51351 1 457 . 1 . 1 43 43 PRO HB3 H 1 1.835 0.020 . 2 . . . . . 43 PRO HB3 . 51351 1 458 . 1 . 1 43 43 PRO HG2 H 1 1.788 0.020 . 2 . . . . . 43 PRO HG2 . 51351 1 459 . 1 . 1 43 43 PRO HG3 H 1 2.061 0.020 . 2 . . . . . 43 PRO HG3 . 51351 1 460 . 1 . 1 43 43 PRO HD2 H 1 3.492 0.020 . 2 . . . . . 43 PRO HD2 . 51351 1 461 . 1 . 1 43 43 PRO HD3 H 1 3.797 0.020 . 2 . . . . . 43 PRO HD3 . 51351 1 462 . 1 . 1 43 43 PRO C C 13 178.217 0.3 . 1 . . . . . 43 PRO C . 51351 1 463 . 1 . 1 43 43 PRO CA C 13 62.084 0.3 . 1 . . . . . 43 PRO CA . 51351 1 464 . 1 . 1 43 43 PRO CB C 13 30.936 0.3 . 1 . . . . . 43 PRO CB . 51351 1 465 . 1 . 1 43 43 PRO CG C 13 28.075 0.3 . 1 . . . . . 43 PRO CG . 51351 1 466 . 1 . 1 43 43 PRO CD C 13 49.797 0.3 . 1 . . . . . 43 PRO CD . 51351 1 467 . 1 . 1 44 44 GLN H H 1 8.696 0.020 . 1 . . . . . 44 GLN H . 51351 1 468 . 1 . 1 44 44 GLN HA H 1 4.416 0.020 . 1 . . . . . 44 GLN HA . 51351 1 469 . 1 . 1 44 44 GLN HB2 H 1 1.326 0.020 . 2 . . . . . 44 GLN HB2 . 51351 1 470 . 1 . 1 44 44 GLN HB3 H 1 1.387 0.020 . 2 . . . . . 44 GLN HB3 . 51351 1 471 . 1 . 1 44 44 GLN HG2 H 1 1.752 0.020 . 2 . . . . . 44 GLN HG2 . 51351 1 472 . 1 . 1 44 44 GLN HG3 H 1 1.997 0.020 . 2 . . . . . 44 GLN HG3 . 51351 1 473 . 1 . 1 44 44 GLN HE21 H 1 7.457 0.020 . 1 . . . . . 44 GLN HE21 . 51351 1 474 . 1 . 1 44 44 GLN HE22 H 1 6.802 0.020 . 1 . . . . . 44 GLN HE22 . 51351 1 475 . 1 . 1 44 44 GLN C C 13 176.531 0.3 . 1 . . . . . 44 GLN C . 51351 1 476 . 1 . 1 44 44 GLN CA C 13 54.913 0.3 . 1 . . . . . 44 GLN CA . 51351 1 477 . 1 . 1 44 44 GLN CB C 13 35.245 0.3 . 1 . . . . . 44 GLN CB . 51351 1 478 . 1 . 1 44 44 GLN CG C 13 33.826 0.3 . 1 . . . . . 44 GLN CG . 51351 1 479 . 1 . 1 44 44 GLN N N 15 120.336 0.3 . 1 . . . . . 44 GLN N . 51351 1 480 . 1 . 1 44 44 GLN NE2 N 15 111.649 0.3 . 1 . . . . . 44 GLN NE2 . 51351 1 481 . 1 . 1 45 45 PHE H H 1 9.075 0.020 . 1 . . . . . 45 PHE H . 51351 1 482 . 1 . 1 45 45 PHE HA H 1 4.347 0.020 . 1 . . . . . 45 PHE HA . 51351 1 483 . 1 . 1 45 45 PHE HB2 H 1 3.021 0.020 . 2 . . . . . 45 PHE HB2 . 51351 1 484 . 1 . 1 45 45 PHE HB3 H 1 3.150 0.020 . 2 . . . . . 45 PHE HB3 . 51351 1 485 . 1 . 1 45 45 PHE HD1 H 1 7.163 0.020 . 1 . . . . . 45 PHE HD1 . 51351 1 486 . 1 . 1 45 45 PHE HD2 H 1 7.163 0.020 . 1 . . . . . 45 PHE HD2 . 51351 1 487 . 1 . 1 45 45 PHE HE1 H 1 7.311 0.020 . 1 . . . . . 45 PHE HE1 . 51351 1 488 . 1 . 1 45 45 PHE HE2 H 1 7.311 0.020 . 1 . . . . . 45 PHE HE2 . 51351 1 489 . 1 . 1 45 45 PHE HZ H 1 7.236 0.020 . 1 . . . . . 45 PHE HZ . 51351 1 490 . 1 . 1 45 45 PHE C C 13 175.497 0.3 . 1 . . . . . 45 PHE C . 51351 1 491 . 1 . 1 45 45 PHE CA C 13 57.605 0.3 . 1 . . . . . 45 PHE CA . 51351 1 492 . 1 . 1 45 45 PHE CB C 13 36.206 0.3 . 1 . . . . . 45 PHE CB . 51351 1 493 . 1 . 1 45 45 PHE CD1 C 13 131.710 0.3 . 1 . . . . . 45 PHE CD1 . 51351 1 494 . 1 . 1 45 45 PHE CD2 C 13 131.710 0.3 . 1 . . . . . 45 PHE CD2 . 51351 1 495 . 1 . 1 45 45 PHE CE1 C 13 131.503 0.3 . 1 . . . . . 45 PHE CE1 . 51351 1 496 . 1 . 1 45 45 PHE CE2 C 13 131.503 0.3 . 1 . . . . . 45 PHE CE2 . 51351 1 497 . 1 . 1 45 45 PHE CZ C 13 129.692 0.3 . 1 . . . . . 45 PHE CZ . 51351 1 498 . 1 . 1 45 45 PHE N N 15 120.874 0.3 . 1 . . . . . 45 PHE N . 51351 1 499 . 1 . 1 46 46 GLY H H 1 8.594 0.020 . 1 . . . . . 46 GLY H . 51351 1 500 . 1 . 1 46 46 GLY HA2 H 1 3.629 0.020 . 2 . . . . . 46 GLY HA2 . 51351 1 501 . 1 . 1 46 46 GLY HA3 H 1 4.212 0.020 . 2 . . . . . 46 GLY HA3 . 51351 1 502 . 1 . 1 46 46 GLY C C 13 176.187 0.3 . 1 . . . . . 46 GLY C . 51351 1 503 . 1 . 1 46 46 GLY CA C 13 44.984 0.3 . 1 . . . . . 46 GLY CA . 51351 1 504 . 1 . 1 46 46 GLY N N 15 104.486 0.3 . 1 . . . . . 46 GLY N . 51351 1 505 . 1 . 1 47 47 GLY H H 1 7.492 0.020 . 1 . . . . . 47 GLY H . 51351 1 506 . 1 . 1 47 47 GLY HA2 H 1 3.764 0.020 . 2 . . . . . 47 GLY HA2 . 51351 1 507 . 1 . 1 47 47 GLY HA3 H 1 3.929 0.020 . 2 . . . . . 47 GLY HA3 . 51351 1 508 . 1 . 1 47 47 GLY C C 13 172.260 0.3 . 1 . . . . . 47 GLY C . 51351 1 509 . 1 . 1 47 47 GLY CA C 13 44.019 0.3 . 1 . . . . . 47 GLY CA . 51351 1 510 . 1 . 1 47 47 GLY N N 15 106.422 0.3 . 1 . . . . . 47 GLY N . 51351 1 511 . 1 . 1 48 48 LYS H H 1 8.498 0.020 . 1 . . . . . 48 LYS H . 51351 1 512 . 1 . 1 48 48 LYS HA H 1 4.075 0.020 . 1 . . . . . 48 LYS HA . 51351 1 513 . 1 . 1 48 48 LYS HB2 H 1 1.500 0.020 . 2 . . . . . 48 LYS HB2 . 51351 1 514 . 1 . 1 48 48 LYS HB3 H 1 1.807 0.020 . 2 . . . . . 48 LYS HB3 . 51351 1 515 . 1 . 1 48 48 LYS HG2 H 1 1.501 0.020 . 1 . . . . . 48 LYS HG2 . 51351 1 516 . 1 . 1 48 48 LYS HG3 H 1 1.501 0.020 . 1 . . . . . 48 LYS HG3 . 51351 1 517 . 1 . 1 48 48 LYS HD2 H 1 1.594 0.020 . 2 . . . . . 48 LYS HD2 . 51351 1 518 . 1 . 1 48 48 LYS HD3 H 1 1.647 0.020 . 2 . . . . . 48 LYS HD3 . 51351 1 519 . 1 . 1 48 48 LYS HE2 H 1 2.963 0.020 . 1 . . . . . 48 LYS HE2 . 51351 1 520 . 1 . 1 48 48 LYS HE3 H 1 2.963 0.020 . 1 . . . . . 48 LYS HE3 . 51351 1 521 . 1 . 1 48 48 LYS C C 13 176.225 0.3 . 1 . . . . . 48 LYS C . 51351 1 522 . 1 . 1 48 48 LYS CA C 13 56.481 0.3 . 1 . . . . . 48 LYS CA . 51351 1 523 . 1 . 1 48 48 LYS CB C 13 33.388 0.3 . 1 . . . . . 48 LYS CB . 51351 1 524 . 1 . 1 48 48 LYS CG C 13 25.023 0.3 . 1 . . . . . 48 LYS CG . 51351 1 525 . 1 . 1 48 48 LYS CD C 13 29.053 0.3 . 1 . . . . . 48 LYS CD . 51351 1 526 . 1 . 1 48 48 LYS CE C 13 42.056 0.3 . 1 . . . . . 48 LYS CE . 51351 1 527 . 1 . 1 48 48 LYS N N 15 120.171 0.3 . 1 . . . . . 48 LYS N . 51351 1 528 . 1 . 1 49 49 ASP H H 1 8.188 0.020 . 1 . . . . . 49 ASP H . 51351 1 529 . 1 . 1 49 49 ASP HA H 1 4.359 0.020 . 1 . . . . . 49 ASP HA . 51351 1 530 . 1 . 1 49 49 ASP HB2 H 1 2.496 0.020 . 2 . . . . . 49 ASP HB2 . 51351 1 531 . 1 . 1 49 49 ASP HB3 H 1 2.580 0.020 . 2 . . . . . 49 ASP HB3 . 51351 1 532 . 1 . 1 49 49 ASP C C 13 177.585 0.3 . 1 . . . . . 49 ASP C . 51351 1 533 . 1 . 1 49 49 ASP CA C 13 53.492 0.3 . 1 . . . . . 49 ASP CA . 51351 1 534 . 1 . 1 49 49 ASP CB C 13 41.031 0.3 . 1 . . . . . 49 ASP CB . 51351 1 535 . 1 . 1 49 49 ASP N N 15 120.640 0.3 . 1 . . . . . 49 ASP N . 51351 1 536 . 1 . 1 50 50 CYS H H 1 8.261 0.020 . 1 . . . . . 50 CYS H . 51351 1 537 . 1 . 1 50 50 CYS HA H 1 3.761 0.020 . 1 . . . . . 50 CYS HA . 51351 1 538 . 1 . 1 50 50 CYS HB2 H 1 0.527 0.020 . 2 . . . . . 50 CYS HB2 . 51351 1 539 . 1 . 1 50 50 CYS HB3 H 1 1.291 0.020 . 2 . . . . . 50 CYS HB3 . 51351 1 540 . 1 . 1 50 50 CYS C C 13 173.945 0.3 . 1 . . . . . 50 CYS C . 51351 1 541 . 1 . 1 50 50 CYS CA C 13 61.040 0.3 . 1 . . . . . 50 CYS CA . 51351 1 542 . 1 . 1 50 50 CYS CB C 13 35.906 0.3 . 1 . . . . . 50 CYS CB . 51351 1 543 . 1 . 1 50 50 CYS N N 15 119.237 0.3 . 1 . . . . . 50 CYS N . 51351 1 544 . 1 . 1 51 51 VAL H H 1 8.356 0.020 . 1 . . . . . 51 VAL H . 51351 1 545 . 1 . 1 51 51 VAL HA H 1 4.130 0.020 . 1 . . . . . 51 VAL HA . 51351 1 546 . 1 . 1 51 51 VAL HB H 1 1.981 0.020 . 1 . . . . . 51 VAL HB . 51351 1 547 . 1 . 1 51 51 VAL HG11 H 1 0.942 0.020 . 1 . . . . . 51 VAL HG1 . 51351 1 548 . 1 . 1 51 51 VAL HG12 H 1 0.942 0.020 . 1 . . . . . 51 VAL HG1 . 51351 1 549 . 1 . 1 51 51 VAL HG13 H 1 0.942 0.020 . 1 . . . . . 51 VAL HG1 . 51351 1 550 . 1 . 1 51 51 VAL HG21 H 1 0.942 0.020 . 1 . . . . . 51 VAL HG2 . 51351 1 551 . 1 . 1 51 51 VAL HG22 H 1 0.942 0.020 . 1 . . . . . 51 VAL HG2 . 51351 1 552 . 1 . 1 51 51 VAL HG23 H 1 0.942 0.020 . 1 . . . . . 51 VAL HG2 . 51351 1 553 . 1 . 1 51 51 VAL C C 13 176.129 0.3 . 1 . . . . . 51 VAL C . 51351 1 554 . 1 . 1 51 51 VAL CA C 13 62.464 0.3 . 1 . . . . . 51 VAL CA . 51351 1 555 . 1 . 1 51 51 VAL CB C 13 33.116 0.3 . 1 . . . . . 51 VAL CB . 51351 1 556 . 1 . 1 51 51 VAL CG1 C 13 20.993 0.3 . 1 . . . . . 51 VAL CG1 . 51351 1 557 . 1 . 1 51 51 VAL CG2 C 13 20.993 0.3 . 1 . . . . . 51 VAL CG2 . 51351 1 558 . 1 . 1 51 51 VAL N N 15 122.382 0.3 . 1 . . . . . 51 VAL N . 51351 1 559 . 1 . 1 52 52 GLY H H 1 9.005 0.020 . 1 . . . . . 52 GLY H . 51351 1 560 . 1 . 1 52 52 GLY HA2 H 1 3.894 0.020 . 2 . . . . . 52 GLY HA2 . 51351 1 561 . 1 . 1 52 52 GLY HA3 H 1 4.740 0.020 . 2 . . . . . 52 GLY HA3 . 51351 1 562 . 1 . 1 52 52 GLY C C 13 172.777 0.3 . 1 . . . . . 52 GLY C . 51351 1 563 . 1 . 1 52 52 GLY CA C 13 43.090 0.3 . 1 . . . . . 52 GLY CA . 51351 1 564 . 1 . 1 52 52 GLY N N 15 117.859 0.3 . 1 . . . . . 52 GLY N . 51351 1 565 . 1 . 1 53 53 ASP H H 1 8.598 0.020 . 1 . . . . . 53 ASP H . 51351 1 566 . 1 . 1 53 53 ASP HA H 1 4.806 0.020 . 1 . . . . . 53 ASP HA . 51351 1 567 . 1 . 1 53 53 ASP HB2 H 1 2.575 0.020 . 2 . . . . . 53 ASP HB2 . 51351 1 568 . 1 . 1 53 53 ASP HB3 H 1 3.021 0.020 . 2 . . . . . 53 ASP HB3 . 51351 1 569 . 1 . 1 53 53 ASP C C 13 176.436 0.3 . 1 . . . . . 53 ASP C . 51351 1 570 . 1 . 1 53 53 ASP CA C 13 54.681 0.3 . 1 . . . . . 53 ASP CA . 51351 1 571 . 1 . 1 53 53 ASP CB C 13 41.860 0.3 . 1 . . . . . 53 ASP CB . 51351 1 572 . 1 . 1 53 53 ASP N N 15 118.539 0.3 . 1 . . . . . 53 ASP N . 51351 1 573 . 1 . 1 54 54 VAL H H 1 8.474 0.020 . 1 . . . . . 54 VAL H . 51351 1 574 . 1 . 1 54 54 VAL HA H 1 3.687 0.020 . 1 . . . . . 54 VAL HA . 51351 1 575 . 1 . 1 54 54 VAL HB H 1 2.477 0.020 . 1 . . . . . 54 VAL HB . 51351 1 576 . 1 . 1 54 54 VAL HG11 H 1 1.236 0.020 . 2 . . . . . 54 VAL HG1 . 51351 1 577 . 1 . 1 54 54 VAL HG12 H 1 1.236 0.020 . 2 . . . . . 54 VAL HG1 . 51351 1 578 . 1 . 1 54 54 VAL HG13 H 1 1.236 0.020 . 2 . . . . . 54 VAL HG1 . 51351 1 579 . 1 . 1 54 54 VAL HG21 H 1 1.314 0.020 . 2 . . . . . 54 VAL HG2 . 51351 1 580 . 1 . 1 54 54 VAL HG22 H 1 1.314 0.020 . 2 . . . . . 54 VAL HG2 . 51351 1 581 . 1 . 1 54 54 VAL HG23 H 1 1.314 0.020 . 2 . . . . . 54 VAL HG2 . 51351 1 582 . 1 . 1 54 54 VAL C C 13 174.520 0.3 . 1 . . . . . 54 VAL C . 51351 1 583 . 1 . 1 54 54 VAL CA C 13 62.986 0.3 . 1 . . . . . 54 VAL CA . 51351 1 584 . 1 . 1 54 54 VAL CB C 13 32.790 0.3 . 1 . . . . . 54 VAL CB . 51351 1 585 . 1 . 1 54 54 VAL CG1 C 13 20.729 0.3 . 2 . . . . . 54 VAL CG1 . 51351 1 586 . 1 . 1 54 54 VAL CG2 C 13 21.775 0.3 . 2 . . . . . 54 VAL CG2 . 51351 1 587 . 1 . 1 54 54 VAL N N 15 116.343 0.3 . 1 . . . . . 54 VAL N . 51351 1 588 . 1 . 1 55 55 THR H H 1 7.343 0.020 . 1 . . . . . 55 THR H . 51351 1 589 . 1 . 1 55 55 THR HA H 1 5.582 0.020 . 1 . . . . . 55 THR HA . 51351 1 590 . 1 . 1 55 55 THR HB H 1 4.029 0.020 . 1 . . . . . 55 THR HB . 51351 1 591 . 1 . 1 55 55 THR HG21 H 1 1.214 0.020 . 1 . . . . . 55 THR HG2 . 51351 1 592 . 1 . 1 55 55 THR HG22 H 1 1.214 0.020 . 1 . . . . . 55 THR HG2 . 51351 1 593 . 1 . 1 55 55 THR HG23 H 1 1.214 0.020 . 1 . . . . . 55 THR HG2 . 51351 1 594 . 1 . 1 55 55 THR C C 13 173.294 0.3 . 1 . . . . . 55 THR C . 51351 1 595 . 1 . 1 55 55 THR CA C 13 59.608 0.3 . 1 . . . . . 55 THR CA . 51351 1 596 . 1 . 1 55 55 THR CB C 13 72.464 0.3 . 1 . . . . . 55 THR CB . 51351 1 597 . 1 . 1 55 55 THR CG2 C 13 21.912 0.3 . 1 . . . . . 55 THR CG2 . 51351 1 598 . 1 . 1 55 55 THR N N 15 109.539 0.3 . 1 . . . . . 55 THR N . 51351 1 599 . 1 . 1 56 56 GLU H H 1 8.410 0.020 . 1 . . . . . 56 GLU H . 51351 1 600 . 1 . 1 56 56 GLU HA H 1 4.528 0.020 . 1 . . . . . 56 GLU HA . 51351 1 601 . 1 . 1 56 56 GLU HB2 H 1 1.296 0.020 . 2 . . . . . 56 GLU HB2 . 51351 1 602 . 1 . 1 56 56 GLU HB3 H 1 1.525 0.020 . 2 . . . . . 56 GLU HB3 . 51351 1 603 . 1 . 1 56 56 GLU HG2 H 1 1.855 0.020 . 2 . . . . . 56 GLU HG2 . 51351 1 604 . 1 . 1 56 56 GLU HG3 H 1 1.919 0.020 . 2 . . . . . 56 GLU HG3 . 51351 1 605 . 1 . 1 56 56 GLU C C 13 173.888 0.3 . 1 . . . . . 56 GLU C . 51351 1 606 . 1 . 1 56 56 GLU CA C 13 54.916 0.3 . 1 . . . . . 56 GLU CA . 51351 1 607 . 1 . 1 56 56 GLU CB C 13 34.259 0.3 . 1 . . . . . 56 GLU CB . 51351 1 608 . 1 . 1 56 56 GLU CG C 13 36.214 0.3 . 1 . . . . . 56 GLU CG . 51351 1 609 . 1 . 1 56 56 GLU N N 15 121.794 0.3 . 1 . . . . . 56 GLU N . 51351 1 610 . 1 . 1 57 57 ASN H H 1 8.496 0.020 . 1 . . . . . 57 ASN H . 51351 1 611 . 1 . 1 57 57 ASN HA H 1 6.043 0.020 . 1 . . . . . 57 ASN HA . 51351 1 612 . 1 . 1 57 57 ASN HB2 H 1 2.531 0.020 . 2 . . . . . 57 ASN HB2 . 51351 1 613 . 1 . 1 57 57 ASN HB3 H 1 2.600 0.020 . 2 . . . . . 57 ASN HB3 . 51351 1 614 . 1 . 1 57 57 ASN HD21 H 1 7.264 0.020 . 1 . . . . . 57 ASN HD21 . 51351 1 615 . 1 . 1 57 57 ASN HD22 H 1 6.669 0.020 . 1 . . . . . 57 ASN HD22 . 51351 1 616 . 1 . 1 57 57 ASN C C 13 174.846 0.3 . 1 . . . . . 57 ASN C . 51351 1 617 . 1 . 1 57 57 ASN CA C 13 51.853 0.3 . 1 . . . . . 57 ASN CA . 51351 1 618 . 1 . 1 57 57 ASN CB C 13 42.894 0.3 . 1 . . . . . 57 ASN CB . 51351 1 619 . 1 . 1 57 57 ASN N N 15 117.771 0.3 . 1 . . . . . 57 ASN N . 51351 1 620 . 1 . 1 57 57 ASN ND2 N 15 111.678 0.3 . 1 . . . . . 57 ASN ND2 . 51351 1 621 . 1 . 1 58 58 GLN H H 1 8.769 0.020 . 1 . . . . . 58 GLN H . 51351 1 622 . 1 . 1 58 58 GLN HA H 1 4.641 0.020 . 1 . . . . . 58 GLN HA . 51351 1 623 . 1 . 1 58 58 GLN HB2 H 1 1.371 0.020 . 2 . . . . . 58 GLN HB2 . 51351 1 624 . 1 . 1 58 58 GLN HB3 H 1 1.549 0.020 . 2 . . . . . 58 GLN HB3 . 51351 1 625 . 1 . 1 58 58 GLN HG2 H 1 0.991 0.020 . 2 . . . . . 58 GLN HG2 . 51351 1 626 . 1 . 1 58 58 GLN HG3 H 1 1.469 0.020 . 2 . . . . . 58 GLN HG3 . 51351 1 627 . 1 . 1 58 58 GLN HE21 H 1 6.214 0.020 . 1 . . . . . 58 GLN HE21 . 51351 1 628 . 1 . 1 58 58 GLN HE22 H 1 5.436 0.020 . 1 . . . . . 58 GLN HE22 . 51351 1 629 . 1 . 1 58 58 GLN C C 13 173.716 0.3 . 1 . . . . . 58 GLN C . 51351 1 630 . 1 . 1 58 58 GLN CA C 13 54.111 0.3 . 1 . . . . . 58 GLN CA . 51351 1 631 . 1 . 1 58 58 GLN CB C 13 31.361 0.3 . 1 . . . . . 58 GLN CB . 51351 1 632 . 1 . 1 58 58 GLN CG C 13 30.886 0.3 . 1 . . . . . 58 GLN CG . 51351 1 633 . 1 . 1 58 58 GLN N N 15 117.772 0.3 . 1 . . . . . 58 GLN N . 51351 1 634 . 1 . 1 58 58 GLN NE2 N 15 107.877 0.3 . 1 . . . . . 58 GLN NE2 . 51351 1 635 . 1 . 1 59 59 ILE H H 1 8.087 0.020 . 1 . . . . . 59 ILE H . 51351 1 636 . 1 . 1 59 59 ILE HA H 1 4.659 0.020 . 1 . . . . . 59 ILE HA . 51351 1 637 . 1 . 1 59 59 ILE HB H 1 1.634 0.020 . 1 . . . . . 59 ILE HB . 51351 1 638 . 1 . 1 59 59 ILE HG12 H 1 1.167 0.020 . 2 . . . . . 59 ILE HG12 . 51351 1 639 . 1 . 1 59 59 ILE HG13 H 1 1.559 0.020 . 2 . . . . . 59 ILE HG13 . 51351 1 640 . 1 . 1 59 59 ILE HG21 H 1 0.868 0.020 . 1 . . . . . 59 ILE HG2 . 51351 1 641 . 1 . 1 59 59 ILE HG22 H 1 0.868 0.020 . 1 . . . . . 59 ILE HG2 . 51351 1 642 . 1 . 1 59 59 ILE HG23 H 1 0.868 0.020 . 1 . . . . . 59 ILE HG2 . 51351 1 643 . 1 . 1 59 59 ILE HD11 H 1 0.810 0.020 . 1 . . . . . 59 ILE HD1 . 51351 1 644 . 1 . 1 59 59 ILE HD12 H 1 0.810 0.020 . 1 . . . . . 59 ILE HD1 . 51351 1 645 . 1 . 1 59 59 ILE HD13 H 1 0.810 0.020 . 1 . . . . . 59 ILE HD1 . 51351 1 646 . 1 . 1 59 59 ILE C C 13 175.076 0.3 . 1 . . . . . 59 ILE C . 51351 1 647 . 1 . 1 59 59 ILE CA C 13 60.609 0.3 . 1 . . . . . 59 ILE CA . 51351 1 648 . 1 . 1 59 59 ILE CB C 13 37.771 0.3 . 1 . . . . . 59 ILE CB . 51351 1 649 . 1 . 1 59 59 ILE CG1 C 13 28.069 0.3 . 1 . . . . . 59 ILE CG1 . 51351 1 650 . 1 . 1 59 59 ILE CG2 C 13 17.486 0.3 . 1 . . . . . 59 ILE CG2 . 51351 1 651 . 1 . 1 59 59 ILE CD1 C 13 12.752 0.3 . 1 . . . . . 59 ILE CD1 . 51351 1 652 . 1 . 1 59 59 ILE N N 15 122.153 0.3 . 1 . . . . . 59 ILE N . 51351 1 653 . 1 . 1 60 60 CYS H H 1 7.949 0.020 . 1 . . . . . 60 CYS H . 51351 1 654 . 1 . 1 60 60 CYS HA H 1 4.747 0.020 . 1 . . . . . 60 CYS HA . 51351 1 655 . 1 . 1 60 60 CYS HB2 H 1 2.889 0.020 . 1 . . . . . 60 CYS HB2 . 51351 1 656 . 1 . 1 60 60 CYS HB3 H 1 2.889 0.020 . 1 . . . . . 60 CYS HB3 . 51351 1 657 . 1 . 1 60 60 CYS C C 13 171.762 0.3 . 1 . . . . . 60 CYS C . 51351 1 658 . 1 . 1 60 60 CYS CA C 13 52.608 0.3 . 1 . . . . . 60 CYS CA . 51351 1 659 . 1 . 1 60 60 CYS CB C 13 46.012 0.3 . 1 . . . . . 60 CYS CB . 51351 1 660 . 1 . 1 60 60 CYS N N 15 120.418 0.3 . 1 . . . . . 60 CYS N . 51351 1 661 . 1 . 1 61 61 ASN H H 1 8.929 0.020 . 1 . . . . . 61 ASN H . 51351 1 662 . 1 . 1 61 61 ASN HA H 1 4.611 0.020 . 1 . . . . . 61 ASN HA . 51351 1 663 . 1 . 1 61 61 ASN HB2 H 1 2.435 0.020 . 2 . . . . . 61 ASN HB2 . 51351 1 664 . 1 . 1 61 61 ASN HB3 H 1 2.824 0.020 . 2 . . . . . 61 ASN HB3 . 51351 1 665 . 1 . 1 61 61 ASN HD21 H 1 7.972 0.020 . 1 . . . . . 61 ASN HD21 . 51351 1 666 . 1 . 1 61 61 ASN HD22 H 1 6.962 0.020 . 1 . . . . . 61 ASN HD22 . 51351 1 667 . 1 . 1 61 61 ASN C C 13 174.654 0.3 . 1 . . . . . 61 ASN C . 51351 1 668 . 1 . 1 61 61 ASN CA C 13 53.482 0.3 . 1 . . . . . 61 ASN CA . 51351 1 669 . 1 . 1 61 61 ASN CB C 13 35.319 0.3 . 1 . . . . . 61 ASN CB . 51351 1 670 . 1 . 1 61 61 ASN N N 15 117.559 0.3 . 1 . . . . . 61 ASN N . 51351 1 671 . 1 . 1 61 61 ASN ND2 N 15 113.341 0.3 . 1 . . . . . 61 ASN ND2 . 51351 1 672 . 1 . 1 62 62 LYS H H 1 8.272 0.020 . 1 . . . . . 62 LYS H . 51351 1 673 . 1 . 1 62 62 LYS HA H 1 3.553 0.020 . 1 . . . . . 62 LYS HA . 51351 1 674 . 1 . 1 62 62 LYS HB2 H 1 1.608 0.020 . 2 . . . . . 62 LYS HB2 . 51351 1 675 . 1 . 1 62 62 LYS HB3 H 1 1.661 0.020 . 2 . . . . . 62 LYS HB3 . 51351 1 676 . 1 . 1 62 62 LYS HG2 H 1 1.221 0.020 . 2 . . . . . 62 LYS HG2 . 51351 1 677 . 1 . 1 62 62 LYS HG3 H 1 1.334 0.020 . 2 . . . . . 62 LYS HG3 . 51351 1 678 . 1 . 1 62 62 LYS HD2 H 1 1.556 0.020 . 1 . . . . . 62 LYS HD2 . 51351 1 679 . 1 . 1 62 62 LYS HD3 H 1 1.556 0.020 . 1 . . . . . 62 LYS HD3 . 51351 1 680 . 1 . 1 62 62 LYS HE2 H 1 2.865 0.020 . 1 . . . . . 62 LYS HE2 . 51351 1 681 . 1 . 1 62 62 LYS HE3 H 1 2.865 0.020 . 1 . . . . . 62 LYS HE3 . 51351 1 682 . 1 . 1 62 62 LYS C C 13 176.531 0.3 . 1 . . . . . 62 LYS C . 51351 1 683 . 1 . 1 62 62 LYS CA C 13 57.066 0.3 . 1 . . . . . 62 LYS CA . 51351 1 684 . 1 . 1 62 62 LYS CB C 13 33.032 0.3 . 1 . . . . . 62 LYS CB . 51351 1 685 . 1 . 1 62 62 LYS CG C 13 25.053 0.3 . 1 . . . . . 62 LYS CG . 51351 1 686 . 1 . 1 62 62 LYS CD C 13 29.187 0.3 . 1 . . . . . 62 LYS CD . 51351 1 687 . 1 . 1 62 62 LYS CE C 13 41.691 0.3 . 1 . . . . . 62 LYS CE . 51351 1 688 . 1 . 1 62 62 LYS N N 15 115.088 0.3 . 1 . . . . . 62 LYS N . 51351 1 689 . 1 . 1 63 63 GLN H H 1 8.751 0.020 . 1 . . . . . 63 GLN H . 51351 1 690 . 1 . 1 63 63 GLN HA H 1 4.168 0.020 . 1 . . . . . 63 GLN HA . 51351 1 691 . 1 . 1 63 63 GLN HB2 H 1 2.041 0.020 . 2 . . . . . 63 GLN HB2 . 51351 1 692 . 1 . 1 63 63 GLN HB3 H 1 2.156 0.020 . 2 . . . . . 63 GLN HB3 . 51351 1 693 . 1 . 1 63 63 GLN HG2 H 1 2.363 0.020 . 2 . . . . . 63 GLN HG2 . 51351 1 694 . 1 . 1 63 63 GLN HG3 H 1 2.524 0.020 . 2 . . . . . 63 GLN HG3 . 51351 1 695 . 1 . 1 63 63 GLN HE21 H 1 7.467 0.020 . 1 . . . . . 63 GLN HE21 . 51351 1 696 . 1 . 1 63 63 GLN HE22 H 1 6.499 0.020 . 1 . . . . . 63 GLN HE22 . 51351 1 697 . 1 . 1 63 63 GLN C C 13 174.597 0.3 . 1 . . . . . 63 GLN C . 51351 1 698 . 1 . 1 63 63 GLN CA C 13 55.550 0.3 . 1 . . . . . 63 GLN CA . 51351 1 699 . 1 . 1 63 63 GLN CB C 13 26.876 0.3 . 1 . . . . . 63 GLN CB . 51351 1 700 . 1 . 1 63 63 GLN CG C 13 32.148 0.3 . 1 . . . . . 63 GLN CG . 51351 1 701 . 1 . 1 63 63 GLN N N 15 121.253 0.3 . 1 . . . . . 63 GLN N . 51351 1 702 . 1 . 1 63 63 GLN NE2 N 15 110.336 0.3 . 1 . . . . . 63 GLN NE2 . 51351 1 703 . 1 . 1 64 64 ASP H H 1 8.435 0.020 . 1 . . . . . 64 ASP H . 51351 1 704 . 1 . 1 64 64 ASP HA H 1 4.393 0.020 . 1 . . . . . 64 ASP HA . 51351 1 705 . 1 . 1 64 64 ASP HB2 H 1 2.427 0.020 . 2 . . . . . 64 ASP HB2 . 51351 1 706 . 1 . 1 64 64 ASP HB3 H 1 2.649 0.020 . 2 . . . . . 64 ASP HB3 . 51351 1 707 . 1 . 1 64 64 ASP C C 13 177.355 0.3 . 1 . . . . . 64 ASP C . 51351 1 708 . 1 . 1 64 64 ASP CA C 13 54.857 0.3 . 1 . . . . . 64 ASP CA . 51351 1 709 . 1 . 1 64 64 ASP CB C 13 40.657 0.3 . 1 . . . . . 64 ASP CB . 51351 1 710 . 1 . 1 64 64 ASP N N 15 121.531 0.3 . 1 . . . . . 64 ASP N . 51351 1 711 . 1 . 1 65 65 CYS H H 1 8.980 0.020 . 1 . . . . . 65 CYS H . 51351 1 712 . 1 . 1 65 65 CYS HA H 1 4.757 0.020 . 1 . . . . . 65 CYS HA . 51351 1 713 . 1 . 1 65 65 CYS HB2 H 1 2.613 0.020 . 2 . . . . . 65 CYS HB2 . 51351 1 714 . 1 . 1 65 65 CYS HB3 H 1 3.205 0.020 . 2 . . . . . 65 CYS HB3 . 51351 1 715 . 1 . 1 65 65 CYS C C 13 173.045 0.3 . 1 . . . . . 65 CYS C . 51351 1 716 . 1 . 1 65 65 CYS CA C 13 52.549 0.3 . 1 . . . . . 65 CYS CA . 51351 1 717 . 1 . 1 65 65 CYS CB C 13 39.771 0.3 . 1 . . . . . 65 CYS CB . 51351 1 718 . 1 . 1 65 65 CYS N N 15 120.450 0.3 . 1 . . . . . 65 CYS N . 51351 1 719 . 1 . 1 66 66 PRO HA H 1 4.420 0.020 . 1 . . . . . 66 PRO HA . 51351 1 720 . 1 . 1 66 66 PRO HB2 H 1 1.796 0.020 . 2 . . . . . 66 PRO HB2 . 51351 1 721 . 1 . 1 66 66 PRO HB3 H 1 2.257 0.020 . 2 . . . . . 66 PRO HB3 . 51351 1 722 . 1 . 1 66 66 PRO HG2 H 1 2.002 0.020 . 1 . . . . . 66 PRO HG2 . 51351 1 723 . 1 . 1 66 66 PRO HG3 H 1 2.002 0.020 . 1 . . . . . 66 PRO HG3 . 51351 1 724 . 1 . 1 66 66 PRO HD2 H 1 3.698 0.020 . 2 . . . . . 66 PRO HD2 . 51351 1 725 . 1 . 1 66 66 PRO HD3 H 1 3.868 0.020 . 2 . . . . . 66 PRO HD3 . 51351 1 726 . 1 . 1 66 66 PRO C C 13 176.238 0.3 . 1 . . . . . 66 PRO C . 51351 1 727 . 1 . 1 66 66 PRO CA C 13 62.979 0.3 . 1 . . . . . 66 PRO CA . 51351 1 728 . 1 . 1 66 66 PRO CB C 13 31.978 0.3 . 1 . . . . . 66 PRO CB . 51351 1 729 . 1 . 1 66 66 PRO CG C 13 27.282 0.3 . 1 . . . . . 66 PRO CG . 51351 1 730 . 1 . 1 66 66 PRO CD C 13 50.446 0.3 . 1 . . . . . 66 PRO CD . 51351 1 731 . 1 . 1 67 67 ILE H H 1 8.271 0.020 . 1 . . . . . 67 ILE H . 51351 1 732 . 1 . 1 67 67 ILE HA H 1 4.047 0.020 . 1 . . . . . 67 ILE HA . 51351 1 733 . 1 . 1 67 67 ILE HB H 1 1.769 0.020 . 1 . . . . . 67 ILE HB . 51351 1 734 . 1 . 1 67 67 ILE HG12 H 1 1.135 0.020 . 2 . . . . . 67 ILE HG12 . 51351 1 735 . 1 . 1 67 67 ILE HG13 H 1 1.465 0.020 . 2 . . . . . 67 ILE HG13 . 51351 1 736 . 1 . 1 67 67 ILE HG21 H 1 0.825 0.020 . 1 . . . . . 67 ILE HG2 . 51351 1 737 . 1 . 1 67 67 ILE HG22 H 1 0.825 0.020 . 1 . . . . . 67 ILE HG2 . 51351 1 738 . 1 . 1 67 67 ILE HG23 H 1 0.825 0.020 . 1 . . . . . 67 ILE HG2 . 51351 1 739 . 1 . 1 67 67 ILE HD11 H 1 0.815 0.020 . 1 . . . . . 67 ILE HD1 . 51351 1 740 . 1 . 1 67 67 ILE HD12 H 1 0.815 0.020 . 1 . . . . . 67 ILE HD1 . 51351 1 741 . 1 . 1 67 67 ILE HD13 H 1 0.815 0.020 . 1 . . . . . 67 ILE HD1 . 51351 1 742 . 1 . 1 67 67 ILE C C 13 176.167 0.3 . 1 . . . . . 67 ILE C . 51351 1 743 . 1 . 1 67 67 ILE CA C 13 61.045 0.3 . 1 . . . . . 67 ILE CA . 51351 1 744 . 1 . 1 67 67 ILE CB C 13 38.436 0.3 . 1 . . . . . 67 ILE CB . 51351 1 745 . 1 . 1 67 67 ILE CG1 C 13 27.245 0.3 . 1 . . . . . 67 ILE CG1 . 51351 1 746 . 1 . 1 67 67 ILE CG2 C 13 17.463 0.3 . 1 . . . . . 67 ILE CG2 . 51351 1 747 . 1 . 1 67 67 ILE CD1 C 13 12.734 0.3 . 1 . . . . . 67 ILE CD1 . 51351 1 748 . 1 . 1 67 67 ILE N N 15 121.807 0.3 . 1 . . . . . 67 ILE N . 51351 1 749 . 1 . 1 68 68 LEU H H 1 8.311 0.020 . 1 . . . . . 68 LEU H . 51351 1 750 . 1 . 1 68 68 LEU HA H 1 4.335 0.020 . 1 . . . . . 68 LEU HA . 51351 1 751 . 1 . 1 68 68 LEU HB2 H 1 1.452 0.020 . 2 . . . . . 68 LEU HB2 . 51351 1 752 . 1 . 1 68 68 LEU HB3 H 1 1.534 0.020 . 2 . . . . . 68 LEU HB3 . 51351 1 753 . 1 . 1 68 68 LEU HG H 1 1.522 0.020 . 1 . . . . . 68 LEU HG . 51351 1 754 . 1 . 1 68 68 LEU HD11 H 1 0.798 0.020 . 2 . . . . . 68 LEU HD1 . 51351 1 755 . 1 . 1 68 68 LEU HD12 H 1 0.798 0.020 . 2 . . . . . 68 LEU HD1 . 51351 1 756 . 1 . 1 68 68 LEU HD13 H 1 0.798 0.020 . 2 . . . . . 68 LEU HD1 . 51351 1 757 . 1 . 1 68 68 LEU HD21 H 1 0.860 0.020 . 2 . . . . . 68 LEU HD2 . 51351 1 758 . 1 . 1 68 68 LEU HD22 H 1 0.860 0.020 . 2 . . . . . 68 LEU HD2 . 51351 1 759 . 1 . 1 68 68 LEU HD23 H 1 0.860 0.020 . 2 . . . . . 68 LEU HD2 . 51351 1 760 . 1 . 1 68 68 LEU C C 13 176.915 0.3 . 1 . . . . . 68 LEU C . 51351 1 761 . 1 . 1 68 68 LEU CA C 13 54.774 0.3 . 1 . . . . . 68 LEU CA . 51351 1 762 . 1 . 1 68 68 LEU CB C 13 42.350 0.3 . 1 . . . . . 68 LEU CB . 51351 1 763 . 1 . 1 68 68 LEU CG C 13 26.924 0.3 . 1 . . . . . 68 LEU CG . 51351 1 764 . 1 . 1 68 68 LEU CD1 C 13 23.360 0.3 . 2 . . . . . 68 LEU CD1 . 51351 1 765 . 1 . 1 68 68 LEU CD2 C 13 24.836 0.3 . 2 . . . . . 68 LEU CD2 . 51351 1 766 . 1 . 1 68 68 LEU N N 15 126.949 0.3 . 1 . . . . . 68 LEU N . 51351 1 767 . 1 . 1 69 69 GLU H H 1 8.275 0.020 . 1 . . . . . 69 GLU H . 51351 1 768 . 1 . 1 69 69 GLU HA H 1 4.180 0.020 . 1 . . . . . 69 GLU HA . 51351 1 769 . 1 . 1 69 69 GLU HB2 H 1 1.824 0.020 . 2 . . . . . 69 GLU HB2 . 51351 1 770 . 1 . 1 69 69 GLU HB3 H 1 1.873 0.020 . 2 . . . . . 69 GLU HB3 . 51351 1 771 . 1 . 1 69 69 GLU HG2 H 1 2.108 0.020 . 2 . . . . . 69 GLU HG2 . 51351 1 772 . 1 . 1 69 69 GLU HG3 H 1 2.167 0.020 . 2 . . . . . 69 GLU HG3 . 51351 1 773 . 1 . 1 69 69 GLU CA C 13 56.344 0.3 . 1 . . . . . 69 GLU CA . 51351 1 774 . 1 . 1 69 69 GLU CB C 13 30.487 0.3 . 1 . . . . . 69 GLU CB . 51351 1 775 . 1 . 1 69 69 GLU CG C 13 36.113 0.3 . 1 . . . . . 69 GLU CG . 51351 1 776 . 1 . 1 69 69 GLU N N 15 121.831 0.3 . 1 . . . . . 69 GLU N . 51351 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 51351 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name tsr3nc2_nhsqc _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 N15 1 8.489 117.622 0 U 0.000e+00 0.00e+00 - 0 164 165 0 # H/N L37 2 7.466 110.383 0 U 0.000e+00 0.00e+00 - 0 984 986 0 # HE21/NE2 Q63 3 8.983 120.497 0 U 0.000e+00 0.00e+00 - 0 45 46 0 # H/N C65 4 8.931 117.621 0 U 0.000e+00 0.00e+00 - 0 77 78 0 # H/N N61 5 8.594 104.543 0 U 0.000e+00 0.00e+00 - 0 109 110 0 # H/N G46 6 8.494 123.607 0 U 0.000e+00 0.00e+00 - 0 15 16 0 # H/N S24 7 8.213 121.953 0 U 0.000e+00 0.00e+00 - 0 27 28 0 # H/N W14 8 6.962 113.406 0 U 0.000e+00 0.00e+00 - 0 970 971 0 # HD22/ND2 N61 9 7.976 119.415 0 U 0.000e+00 0.00e+00 - 0 63 64 0 # H/N A42 10 8.478 112.566 0 U 0.000e+00 0.00e+00 - 0 95 96 0 # H/N G4 11 5.437 107.945 0 U 0.000e+00 0.00e+00 - 0 988 989 0 # HE22/NE2 Q58 12 8.696 120.411 0 U 0.000e+00 0.00e+00 - 0 49 50 0 # H/N Q44 13 8.469 117.554 0 U 0.000e+00 0.00e+00 - 0 81 82 0 # H/N R34 14 7.554 114.112 0 U 0.000e+00 0.00e+00 - 0 113 114 0 # H/N C27 15 8.677 125.366 0 U 0.000e+00 0.00e+00 - 0 5 6 0 # H/N N11 16 8.412 121.837 0 U 0.000e+00 0.00e+00 - 0 31 32 0 # H/N E56 17 8.598 118.574 0 U 0.000e+00 0.00e+00 - 0 67 68 0 # H/N D53 18 9.270 111.425 0 U 0.000e+00 0.00e+00 - 0 99 100 0 # H/N G15 19 9.796 128.954 0 U 0.000e+00 0.00e+00 - 0 1016 1017 0 # HE1/NE1 W17 20 6.798 110.994 0 U 0.000e+00 0.00e+00 - 0 992 991 0 # HE22/NE2 Q32 21 8.499 120.230 0 U 0.000e+00 0.00e+00 - 0 53 54 0 # H/N K48 22 7.856 116.717 0 U 0.000e+00 0.00e+00 - 0 85 86 0 # H/N S7 23 7.345 109.577 0 U 0.000e+00 0.00e+00 - 0 117 118 0 # H/N T55 24 7.973 113.411 0 U 0.000e+00 0.00e+00 - 0 969 971 0 # HD21/ND2 N61 25 8.305 126.982 0 U 0.000e+00 0.00e+00 - 0 1 2 0 # H/N L68 26 8.180 124.082 0 U 0.000e+00 0.00e+00 - 0 11 12 0 # H/N W20 27 8.752 121.302 0 U 0.000e+00 0.00e+00 - 0 35 36 0 # H/N Q63 28 6.592 108.299 0 U 0.000e+00 0.00e+00 - 0 978 979 0 # HD21/ND2 N39 29 9.077 120.919 0 U 0.000e+00 0.00e+00 - 0 39 40 0 # H/N F45 30 9.007 117.902 0 U 0.000e+00 0.00e+00 - 0 71 72 0 # H/N G52 31 8.414 109.623 0 U 0.000e+00 0.00e+00 - 0 103 104 0 # H/N G29 32 6.213 107.947 0 U 0.000e+00 0.00e+00 - 0 987 989 0 # HE21/NE2 Q58 33 8.405 122.689 0 U 0.000e+00 0.00e+00 - 0 21 22 0 # H/N N6 34 7.008 114.376 0 U 0.000e+00 0.00e+00 - 0 964 965 0 # HD22/ND2 N11 35 8.629 120.088 0 U 0.000e+00 0.00e+00 - 0 57 58 0 # H/N N40 36 8.572 115.838 0 U 0.000e+00 0.00e+00 - 0 89 90 0 # H/N G30 37 6.870 113.156 0 U 0.000e+00 0.00e+00 - 0 973 974 0 # HD22/ND2 N6 38 8.204 120.382 0 U 0.000e+00 0.00e+00 - 0 226 227 0 # H/N W17 39 8.206 123.590 0 U 0.000e+00 0.00e+00 - 0 17 18 0 # H/N I10 40 6.802 111.724 0 U 0.000e+00 0.00e+00 - 0 982 983 0 # HE22/NE2 Q44 41 8.614 120.650 0 U 0.000e+00 0.00e+00 - 0 43 44 0 # H/N Q32 42 8.499 117.788 0 U 0.000e+00 0.00e+00 - 0 75 76 0 # H/N N57 43 8.967 107.024 0 U 0.000e+00 0.00e+00 - 0 107 108 0 # H/N G12 44 8.083 122.195 0 U 0.000e+00 0.00e+00 - 0 25 26 0 # H/N I59 45 7.879 119.495 0 U 0.000e+00 0.00e+00 - 0 61 62 0 # H/N I5 46 8.576 113.138 0 U 0.000e+00 0.00e+00 - 0 93 94 0 # H/N S35 47 9.135 124.285 0 U 0.000e+00 0.00e+00 - 0 7 8 0 # H/N C38 48 7.945 120.470 0 U 0.000e+00 0.00e+00 - 0 47 48 0 # H/N C60 49 8.780 117.597 0 U 0.000e+00 0.00e+00 - 0 79 80 0 # H/N V31 50 7.508 121.181 0 U 0.000e+00 0.00e+00 - 0 111 112 0 # H/N N39 51 7.733 114.373 0 U 0.000e+00 0.00e+00 - 0 963 965 0 # HD21/ND2 N11 52 9.888 128.891 0 U 0.000e+00 0.00e+00 - 0 1029 1030 0 # HE1/NE1 W20 53 8.306 122.178 0 U 0.000e+00 0.00e+00 - 0 29 30 0 # H/N I67 54 7.530 113.155 0 U 0.000e+00 0.00e+00 - 0 972 974 0 # HD21/ND2 N6 55 8.309 121.351 0 U 0.000e+00 0.00e+00 - 0 37 38 0 # H/N I3 56 8.259 119.289 0 U 0.000e+00 0.00e+00 - 0 65 66 0 # H/N C50 57 8.815 111.838 0 U 0.000e+00 0.00e+00 - 0 97 98 0 # H/N G13 58 7.458 111.726 0 U 0.000e+00 0.00e+00 - 0 981 983 0 # HE21/NE2 Q44 59 9.009 123.690 0 U 0.000e+00 0.00e+00 - 0 13 14 0 # H/N D21 60 7.797 110.998 0 U 0.000e+00 0.00e+00 - 0 990 991 0 # HE21/NE2 Q32 61 8.199 120.362 0 U 0.000e+00 0.00e+00 - 0 51 52 0 # H/N 26 62 7.970 117.395 0 U 0.000e+00 0.00e+00 - 0 83 84 0 # H/N I22 63 7.495 106.491 0 U 0.000e+00 0.00e+00 - 0 115 116 0 # H/N G47 64 6.667 111.750 0 U 0.000e+00 0.00e+00 - 0 967 968 0 # HD22/ND2 N57 65 8.436 121.559 0 U 0.000e+00 0.00e+00 - 0 33 34 0 # H/N D64 66 6.806 110.400 0 U 0.000e+00 0.00e+00 - 0 976 977 0 # HD22/ND2 N40 67 8.505 118.082 0 U 0.000e+00 0.00e+00 - 0 69 70 0 # H/N R36 68 8.743 110.868 0 U 0.000e+00 0.00e+00 - 0 101 102 0 # H/N X26 69 6.496 110.385 0 U 0.000e+00 0.00e+00 - 0 985 986 0 # HE22/NE2 Q63 70 8.126 125.395 0 U 0.000e+00 0.00e+00 - 0 3 4 0 # H/N 2 71 7.872 123.383 0 U 0.000e+00 0.00e+00 - 0 19 20 0 # H/N D8 72 8.815 120.190 0 U 0.000e+00 0.00e+00 - 0 55 56 0 # H/N K33 73 8.474 116.411 0 U 0.000e+00 0.00e+00 - 0 87 88 0 # H/N V54 74 6.947 111.618 0 U 0.000e+00 0.00e+00 - 0 119 120 0 # H/N V25 75 9.494 127.280 0 U 0.000e+00 0.00e+00 - 0 1004 1005 0 # HE1/NE1 W14 76 7.505 108.298 0 U 0.000e+00 0.00e+00 - 0 980 979 0 # HD22/ND2 N39 77 8.189 120.690 0 U 0.000e+00 0.00e+00 - 0 41 42 0 # H/N D49 78 8.769 117.836 0 U 0.000e+00 0.00e+00 - 0 73 74 0 # H/N Q58 79 9.075 108.986 0 U 0.000e+00 0.00e+00 - 0 105 106 0 # H/N G28 80 8.252 121.882 0 U 0.000e+00 0.00e+00 - 0 137 138 0 # H/N E69 81 8.640 124.197 0 U 0.000e+00 0.00e+00 - 0 9 10 0 # H/N C23 82 8.357 122.425 0 U 0.000e+00 0.00e+00 - 0 23 24 0 # H/N V51 83 7.266 111.750 0 U 0.000e+00 0.00e+00 - 0 966 968 0 # HD21/ND2 N57 84 9.367 119.834 0 U 0.000e+00 0.00e+00 - 0 59 60 0 # H/N S18 85 8.274 115.143 0 U 0.000e+00 0.00e+00 - 0 91 92 0 # H/N K62 86 7.063 110.396 0 U 0.000e+00 0.00e+00 - 0 975 977 0 # HD21/ND2 N40 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 amide . aliased 6.61525 ppm . . . . . . 51351 1 2 . . N 15 amide . aliased 35 ppm . . . . . . 51351 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 5 $software_5 . . 51351 1 stop_ save_