data_50366 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50366 _Entry.Title ; hCEACAM1 N-terminal IgV domain N97A mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-26 _Entry.Accession_date 2020-06-26 _Entry.Last_release_date 2020-06-26 _Entry.Original_release_date 2020-06-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; Backbone assignments for human carcinoembryonic antigen related cell adhesion molecule 1 N-terminal IgV domain N97A mutant protein monomer ; _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 Zhen-Yu Sun . J. . 0000-0001-7527-6026 50366 2 Gerhard Wagner . . . . 50366 3 Walter Kim . M. . . 50366 4 Yu-Hwa Huang . . . . 50366 5 Richard Blumberg . S. . . 50366 6 Amit Gandhi . K. . . 50366 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50366 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 304 50366 '15N chemical shifts' 92 50366 '1H chemical shifts' 92 50366 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 . . 2021-03-25 2020-06-26 update author 'update ambiguity codes' 50366 1 . . 2021-03-22 2020-06-26 original author 'original release' 50366 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50366 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33742094 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural basis of the dynamic human CEACAM1 monomer-dimer equilibrium ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Commun. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 1 _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 360 _Citation.Page_last 360 _Citation.Year 2021 _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 Amit Gandhi . K. . . 50366 1 2 Zhen-Yu Sun . J. . . 50366 1 3 Walter Kim . M. . . 50366 1 4 Yu-Hwa Huang . . . . 50366 1 5 Yasuyuki Kondo . . . . 50366 1 6 Daniel Bonsor . A. . . 50366 1 7 Eric Sundberg . J. . . 50366 1 8 Vijay Kuchroo . K. . . 50366 1 9 Gregory Petsko . A. . . 50366 1 10 Richard Blumberg . S. . . 50366 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50366 _Assembly.ID 1 _Assembly.Name 'hCEACAM1 N-terminal IgV domain N97A mutant' _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 yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11919 _Assembly.Enzyme_commission_number . _Assembly.Details 'Mostly monomer with small percentage of homodimer.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'hCEACAM1 N-terminal IgV domain N97A mutant' 1 $entity_1 . . yes native yes no . . . 50366 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6XO1 . . X-ray 1.8 'same molecule' . 50366 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'adhesion, signaling' 50366 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50366 _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 ; AQLTTESMPFNVAEGKEVLL LVHNLPQQLFGYSWYKGERV DGNRQIVGYAIGTQQATPGP ANSGRETIYPNASLLIQNVT QNDTGFYTLQVIKSDLVAEE ATGQFHVY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Asn98->Ala (N97A in conventional numbering)' _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 P13688 . CEAM1_HUMAN . . . . . . . . . . . . . . 50366 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'adhesion, signaling' 50366 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 . ALA . 50366 1 2 . GLN . 50366 1 3 . LEU . 50366 1 4 . THR . 50366 1 5 . THR . 50366 1 6 . GLU . 50366 1 7 . SER . 50366 1 8 . MET . 50366 1 9 . PRO . 50366 1 10 . PHE . 50366 1 11 . ASN . 50366 1 12 . VAL . 50366 1 13 . ALA . 50366 1 14 . GLU . 50366 1 15 . GLY . 50366 1 16 . LYS . 50366 1 17 . GLU . 50366 1 18 . VAL . 50366 1 19 . LEU . 50366 1 20 . LEU . 50366 1 21 . LEU . 50366 1 22 . VAL . 50366 1 23 . HIS . 50366 1 24 . ASN . 50366 1 25 . LEU . 50366 1 26 . PRO . 50366 1 27 . GLN . 50366 1 28 . GLN . 50366 1 29 . LEU . 50366 1 30 . PHE . 50366 1 31 . GLY . 50366 1 32 . TYR . 50366 1 33 . SER . 50366 1 34 . TRP . 50366 1 35 . TYR . 50366 1 36 . LYS . 50366 1 37 . GLY . 50366 1 38 . GLU . 50366 1 39 . ARG . 50366 1 40 . VAL . 50366 1 41 . ASP . 50366 1 42 . GLY . 50366 1 43 . ASN . 50366 1 44 . ARG . 50366 1 45 . GLN . 50366 1 46 . ILE . 50366 1 47 . VAL . 50366 1 48 . GLY . 50366 1 49 . TYR . 50366 1 50 . ALA . 50366 1 51 . ILE . 50366 1 52 . GLY . 50366 1 53 . THR . 50366 1 54 . GLN . 50366 1 55 . GLN . 50366 1 56 . ALA . 50366 1 57 . THR . 50366 1 58 . PRO . 50366 1 59 . GLY . 50366 1 60 . PRO . 50366 1 61 . ALA . 50366 1 62 . ASN . 50366 1 63 . SER . 50366 1 64 . GLY . 50366 1 65 . ARG . 50366 1 66 . GLU . 50366 1 67 . THR . 50366 1 68 . ILE . 50366 1 69 . TYR . 50366 1 70 . PRO . 50366 1 71 . ASN . 50366 1 72 . ALA . 50366 1 73 . SER . 50366 1 74 . LEU . 50366 1 75 . LEU . 50366 1 76 . ILE . 50366 1 77 . GLN . 50366 1 78 . ASN . 50366 1 79 . VAL . 50366 1 80 . THR . 50366 1 81 . GLN . 50366 1 82 . ASN . 50366 1 83 . ASP . 50366 1 84 . THR . 50366 1 85 . GLY . 50366 1 86 . PHE . 50366 1 87 . TYR . 50366 1 88 . THR . 50366 1 89 . LEU . 50366 1 90 . GLN . 50366 1 91 . VAL . 50366 1 92 . ILE . 50366 1 93 . LYS . 50366 1 94 . SER . 50366 1 95 . ASP . 50366 1 96 . LEU . 50366 1 97 . VAL . 50366 1 98 . ALA . 50366 1 99 . GLU . 50366 1 100 . GLU . 50366 1 101 . ALA . 50366 1 102 . THR . 50366 1 103 . GLY . 50366 1 104 . GLN . 50366 1 105 . PHE . 50366 1 106 . HIS . 50366 1 107 . VAL . 50366 1 108 . TYR . 50366 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 . ALA 1 1 50366 1 . GLN 2 2 50366 1 . LEU 3 3 50366 1 . THR 4 4 50366 1 . THR 5 5 50366 1 . GLU 6 6 50366 1 . SER 7 7 50366 1 . MET 8 8 50366 1 . PRO 9 9 50366 1 . PHE 10 10 50366 1 . ASN 11 11 50366 1 . VAL 12 12 50366 1 . ALA 13 13 50366 1 . GLU 14 14 50366 1 . GLY 15 15 50366 1 . LYS 16 16 50366 1 . GLU 17 17 50366 1 . VAL 18 18 50366 1 . LEU 19 19 50366 1 . LEU 20 20 50366 1 . LEU 21 21 50366 1 . VAL 22 22 50366 1 . HIS 23 23 50366 1 . ASN 24 24 50366 1 . LEU 25 25 50366 1 . PRO 26 26 50366 1 . GLN 27 27 50366 1 . GLN 28 28 50366 1 . LEU 29 29 50366 1 . PHE 30 30 50366 1 . GLY 31 31 50366 1 . TYR 32 32 50366 1 . SER 33 33 50366 1 . TRP 34 34 50366 1 . TYR 35 35 50366 1 . LYS 36 36 50366 1 . GLY 37 37 50366 1 . GLU 38 38 50366 1 . ARG 39 39 50366 1 . VAL 40 40 50366 1 . ASP 41 41 50366 1 . GLY 42 42 50366 1 . ASN 43 43 50366 1 . ARG 44 44 50366 1 . GLN 45 45 50366 1 . ILE 46 46 50366 1 . VAL 47 47 50366 1 . GLY 48 48 50366 1 . TYR 49 49 50366 1 . ALA 50 50 50366 1 . ILE 51 51 50366 1 . GLY 52 52 50366 1 . THR 53 53 50366 1 . GLN 54 54 50366 1 . GLN 55 55 50366 1 . ALA 56 56 50366 1 . THR 57 57 50366 1 . PRO 58 58 50366 1 . GLY 59 59 50366 1 . PRO 60 60 50366 1 . ALA 61 61 50366 1 . ASN 62 62 50366 1 . SER 63 63 50366 1 . GLY 64 64 50366 1 . ARG 65 65 50366 1 . GLU 66 66 50366 1 . THR 67 67 50366 1 . ILE 68 68 50366 1 . TYR 69 69 50366 1 . PRO 70 70 50366 1 . ASN 71 71 50366 1 . ALA 72 72 50366 1 . SER 73 73 50366 1 . LEU 74 74 50366 1 . LEU 75 75 50366 1 . ILE 76 76 50366 1 . GLN 77 77 50366 1 . ASN 78 78 50366 1 . VAL 79 79 50366 1 . THR 80 80 50366 1 . GLN 81 81 50366 1 . ASN 82 82 50366 1 . ASP 83 83 50366 1 . THR 84 84 50366 1 . GLY 85 85 50366 1 . PHE 86 86 50366 1 . TYR 87 87 50366 1 . THR 88 88 50366 1 . LEU 89 89 50366 1 . GLN 90 90 50366 1 . VAL 91 91 50366 1 . ILE 92 92 50366 1 . LYS 93 93 50366 1 . SER 94 94 50366 1 . ASP 95 95 50366 1 . LEU 96 96 50366 1 . VAL 97 97 50366 1 . ALA 98 98 50366 1 . GLU 99 99 50366 1 . GLU 100 100 50366 1 . ALA 101 101 50366 1 . THR 102 102 50366 1 . GLY 103 103 50366 1 . GLN 104 104 50366 1 . PHE 105 105 50366 1 . HIS 106 106 50366 1 . VAL 107 107 50366 1 . TYR 108 108 50366 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 50366 _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 . . . . . . . . . . . . . 50366 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 50366 _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 . . . plasmid . . pET21d . . . 50366 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50366 _Sample.ID 1 _Sample.Name 15N13C-N97A _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N13C doubly labeled hCEACAM1 IgV domain N97A mutant in 10mM HEPES, pH 7.0, 50mM NaCl, 10% D2O' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hCEACAM1-N97A '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.3 . . mM . . . . 50366 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 50366 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 50366 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50366 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _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' 50 . mM 50366 1 pH 7 . pH 50366 1 pressure 1 . atm 50366 1 temperature 298 . K 50366 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50366 _Software.ID 1 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50366 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50366 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50366 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50366 _Software.ID 3 _Software.Type . _Software.Name hmsIST _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50366 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50366 _Software.ID 4 _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' . 50366 4 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 50366 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name dd2700 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50366 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 1 4 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 1 6 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 1 7 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50366 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 50366 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 50366 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50366 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 50366 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 50366 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50366 1 2 '3D HNCA' . . . 50366 1 3 '3D HN(CO)CA' . . . 50366 1 4 '3D HNCO' . . . 50366 1 5 '3D HN(CA)CO' . . . 50366 1 6 '3D HNCACB' . . . 50366 1 7 '3D C(CO)NH' . . . 50366 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 4 $software_4 . . 50366 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 GLN C C 13 175.47 0 . 1 . . . . . 2 GLN C . 50366 1 2 . 1 . 1 2 2 GLN CA C 13 55.376 0 . 1 . . . . . 2 GLN CA . 50366 1 3 . 1 . 1 2 2 GLN CB C 13 30.468 0 . 1 . . . . . 2 GLN CB . 50366 1 4 . 1 . 1 2 2 GLN CG C 13 33.669 0 . 1 . . . . . 2 GLN CG . 50366 1 5 . 1 . 1 3 3 LEU H H 1 8.644 0 . 1 . . . . . 3 LEU H . 50366 1 6 . 1 . 1 3 3 LEU C C 13 176.124 0 . 1 . . . . . 3 LEU C . 50366 1 7 . 1 . 1 3 3 LEU CA C 13 56.363 0 . 1 . . . . . 3 LEU CA . 50366 1 8 . 1 . 1 3 3 LEU CB C 13 43.28 0 . 1 . . . . . 3 LEU CB . 50366 1 9 . 1 . 1 3 3 LEU N N 15 128.061 0 . 1 . . . . . 3 LEU N . 50366 1 10 . 1 . 1 4 4 THR H H 1 8.389 0 . 1 . . . . . 4 THR H . 50366 1 11 . 1 . 1 4 4 THR C C 13 172.038 0 . 1 . . . . . 4 THR C . 50366 1 12 . 1 . 1 4 4 THR CA C 13 60.88 0 . 1 . . . . . 4 THR CA . 50366 1 13 . 1 . 1 4 4 THR CB C 13 72.456 0 . 1 . . . . . 4 THR CB . 50366 1 14 . 1 . 1 4 4 THR N N 15 119.856 0 . 1 . . . . . 4 THR N . 50366 1 15 . 1 . 1 5 5 THR H H 1 8.684 0 . 1 . . . . . 5 THR H . 50366 1 16 . 1 . 1 5 5 THR C C 13 172.972 0 . 1 . . . . . 5 THR C . 50366 1 17 . 1 . 1 5 5 THR CA C 13 59.179 0 . 1 . . . . . 5 THR CA . 50366 1 18 . 1 . 1 5 5 THR CB C 13 71.335 0 . 1 . . . . . 5 THR CB . 50366 1 19 . 1 . 1 5 5 THR N N 15 113.784 0 . 1 . . . . . 5 THR N . 50366 1 20 . 1 . 1 6 6 GLU H H 1 8.725 0 . 1 . . . . . 6 GLU H . 50366 1 21 . 1 . 1 6 6 GLU C C 13 174.034 0 . 1 . . . . . 6 GLU C . 50366 1 22 . 1 . 1 6 6 GLU CA C 13 54.923 0 . 1 . . . . . 6 GLU CA . 50366 1 23 . 1 . 1 6 6 GLU CB C 13 34.016 0 . 1 . . . . . 6 GLU CB . 50366 1 24 . 1 . 1 6 6 GLU CG C 13 35.807 0 . 1 . . . . . 6 GLU CG . 50366 1 25 . 1 . 1 6 6 GLU N N 15 124.178 0 . 1 . . . . . 6 GLU N . 50366 1 26 . 1 . 1 7 7 SER H H 1 8.807 0 . 1 . . . . . 7 SER H . 50366 1 27 . 1 . 1 7 7 SER C C 13 173.545 0 . 1 . . . . . 7 SER C . 50366 1 28 . 1 . 1 7 7 SER CA C 13 57.538 0 . 1 . . . . . 7 SER CA . 50366 1 29 . 1 . 1 7 7 SER CB C 13 64.222 0 . 1 . . . . . 7 SER CB . 50366 1 30 . 1 . 1 7 7 SER N N 15 120.725 0 . 1 . . . . . 7 SER N . 50366 1 31 . 1 . 1 8 8 MET H H 1 9.311 0 . 1 . . . . . 8 MET H . 50366 1 32 . 1 . 1 8 8 MET C C 13 173.325 0 . 1 . . . . . 8 MET C . 50366 1 33 . 1 . 1 8 8 MET CA C 13 51.331 0 . 1 . . . . . 8 MET CA . 50366 1 34 . 1 . 1 8 8 MET CB C 13 34.155 0 . 1 . . . . . 8 MET CB . 50366 1 35 . 1 . 1 8 8 MET N N 15 124.236 0 . 1 . . . . . 8 MET N . 50366 1 36 . 1 . 1 9 9 PRO C C 13 173.19 0 . 1 . . . . . 9 PRO C . 50366 1 37 . 1 . 1 9 9 PRO CA C 13 63.783 0 . 1 . . . . . 9 PRO CA . 50366 1 38 . 1 . 1 9 9 PRO CB C 13 34.106 0 . 1 . . . . . 9 PRO CB . 50366 1 39 . 1 . 1 10 10 PHE H H 1 7.893 0 . 1 . . . . . 10 PHE H . 50366 1 40 . 1 . 1 10 10 PHE C C 13 174.652 0 . 1 . . . . . 10 PHE C . 50366 1 41 . 1 . 1 10 10 PHE CA C 13 60.759 0 . 1 . . . . . 10 PHE CA . 50366 1 42 . 1 . 1 10 10 PHE CB C 13 40.233 0 . 1 . . . . . 10 PHE CB . 50366 1 43 . 1 . 1 10 10 PHE N N 15 114.693 0 . 1 . . . . . 10 PHE N . 50366 1 44 . 1 . 1 11 11 ASN H H 1 7.731 0 . 1 . . . . . 11 ASN H . 50366 1 45 . 1 . 1 11 11 ASN C C 13 173.679 0 . 1 . . . . . 11 ASN C . 50366 1 46 . 1 . 1 11 11 ASN CA C 13 51.794 0 . 1 . . . . . 11 ASN CA . 50366 1 47 . 1 . 1 11 11 ASN CB C 13 40.08 0 . 1 . . . . . 11 ASN CB . 50366 1 48 . 1 . 1 11 11 ASN N N 15 114.691 0 . 1 . . . . . 11 ASN N . 50366 1 49 . 1 . 1 12 12 VAL H H 1 9.317 0 . 1 . . . . . 12 VAL H . 50366 1 50 . 1 . 1 12 12 VAL C C 13 172.275 0 . 1 . . . . . 12 VAL C . 50366 1 51 . 1 . 1 12 12 VAL CA C 13 59.579 0 . 1 . . . . . 12 VAL CA . 50366 1 52 . 1 . 1 12 12 VAL CB C 13 35.113 0 . 1 . . . . . 12 VAL CB . 50366 1 53 . 1 . 1 12 12 VAL CG1 C 13 21.892 0 . 2 . . . . . 12 VAL CG1 . 50366 1 54 . 1 . 1 12 12 VAL N N 15 126.055 0 . 1 . . . . . 12 VAL N . 50366 1 55 . 1 . 1 13 13 ALA H H 1 8.118 0 . 1 . . . . . 13 ALA H . 50366 1 56 . 1 . 1 13 13 ALA C C 13 177.228 0 . 1 . . . . . 13 ALA C . 50366 1 57 . 1 . 1 13 13 ALA CA C 13 51.092 0 . 1 . . . . . 13 ALA CA . 50366 1 58 . 1 . 1 13 13 ALA CB C 13 18.724 0 . 1 . . . . . 13 ALA CB . 50366 1 59 . 1 . 1 13 13 ALA N N 15 130.785 0 . 1 . . . . . 13 ALA N . 50366 1 60 . 1 . 1 14 14 GLU H H 1 8.142 0 . 1 . . . . . 14 GLU H . 50366 1 61 . 1 . 1 14 14 GLU C C 13 177.269 0 . 1 . . . . . 14 GLU C . 50366 1 62 . 1 . 1 14 14 GLU CA C 13 58.475 0 . 1 . . . . . 14 GLU CA . 50366 1 63 . 1 . 1 14 14 GLU CB C 13 29.685 0 . 1 . . . . . 14 GLU CB . 50366 1 64 . 1 . 1 14 14 GLU CG C 13 36.791 0 . 1 . . . . . 14 GLU CG . 50366 1 65 . 1 . 1 14 14 GLU N N 15 119.73 0 . 1 . . . . . 14 GLU N . 50366 1 66 . 1 . 1 15 15 GLY H H 1 9.277 0 . 1 . . . . . 15 GLY H . 50366 1 67 . 1 . 1 15 15 GLY C C 13 175.034 0 . 1 . . . . . 15 GLY C . 50366 1 68 . 1 . 1 15 15 GLY CA C 13 44.836 0 . 1 . . . . . 15 GLY CA . 50366 1 69 . 1 . 1 15 15 GLY N N 15 113.798 0 . 1 . . . . . 15 GLY N . 50366 1 70 . 1 . 1 16 16 LYS H H 1 7.907 0 . 1 . . . . . 16 LYS H . 50366 1 71 . 1 . 1 16 16 LYS C C 13 172.646 0 . 1 . . . . . 16 LYS C . 50366 1 72 . 1 . 1 16 16 LYS CA C 13 54.196 0 . 1 . . . . . 16 LYS CA . 50366 1 73 . 1 . 1 16 16 LYS CB C 13 29.889 0 . 1 . . . . . 16 LYS CB . 50366 1 74 . 1 . 1 16 16 LYS N N 15 121.08 0 . 1 . . . . . 16 LYS N . 50366 1 75 . 1 . 1 17 17 GLU H H 1 7.144 0 . 1 . . . . . 17 GLU H . 50366 1 76 . 1 . 1 17 17 GLU C C 13 173.725 0 . 1 . . . . . 17 GLU C . 50366 1 77 . 1 . 1 17 17 GLU CA C 13 53.585 0 . 1 . . . . . 17 GLU CA . 50366 1 78 . 1 . 1 17 17 GLU CB C 13 33.125 0 . 1 . . . . . 17 GLU CB . 50366 1 79 . 1 . 1 17 17 GLU CG C 13 35.219 0 . 1 . . . . . 17 GLU CG . 50366 1 80 . 1 . 1 17 17 GLU N N 15 113.333 0 . 1 . . . . . 17 GLU N . 50366 1 81 . 1 . 1 18 18 VAL H H 1 8.321 0 . 1 . . . . . 18 VAL H . 50366 1 82 . 1 . 1 18 18 VAL C C 13 170.003 0 . 1 . . . . . 18 VAL C . 50366 1 83 . 1 . 1 18 18 VAL CA C 13 59.122 0 . 1 . . . . . 18 VAL CA . 50366 1 84 . 1 . 1 18 18 VAL CB C 13 35.347 0 . 1 . . . . . 18 VAL CB . 50366 1 85 . 1 . 1 18 18 VAL CG1 C 13 21.379 0 . 2 . . . . . 18 VAL CG1 . 50366 1 86 . 1 . 1 18 18 VAL N N 15 119.655 0 . 1 . . . . . 18 VAL N . 50366 1 87 . 1 . 1 19 19 LEU H H 1 7.77 0 . 1 . . . . . 19 LEU H . 50366 1 88 . 1 . 1 19 19 LEU C C 13 174.883 0 . 1 . . . . . 19 LEU C . 50366 1 89 . 1 . 1 19 19 LEU CA C 13 52.269 0 . 1 . . . . . 19 LEU CA . 50366 1 90 . 1 . 1 19 19 LEU CB C 13 46.063 0 . 1 . . . . . 19 LEU CB . 50366 1 91 . 1 . 1 19 19 LEU CD1 C 13 23.297 0 . 2 . . . . . 19 LEU CD1 . 50366 1 92 . 1 . 1 19 19 LEU N N 15 127.987 0 . 1 . . . . . 19 LEU N . 50366 1 93 . 1 . 1 20 20 LEU H H 1 9.363 0 . 1 . . . . . 20 LEU H . 50366 1 94 . 1 . 1 20 20 LEU C C 13 175.099 0 . 1 . . . . . 20 LEU C . 50366 1 95 . 1 . 1 20 20 LEU CA C 13 54.441 0 . 1 . . . . . 20 LEU CA . 50366 1 96 . 1 . 1 20 20 LEU CB C 13 40.432 0 . 1 . . . . . 20 LEU CB . 50366 1 97 . 1 . 1 20 20 LEU N N 15 128.668 0 . 1 . . . . . 20 LEU N . 50366 1 98 . 1 . 1 21 21 LEU H H 1 8.541 0 . 1 . . . . . 21 LEU H . 50366 1 99 . 1 . 1 21 21 LEU C C 13 176.891 0 . 1 . . . . . 21 LEU C . 50366 1 100 . 1 . 1 21 21 LEU CA C 13 54.189 0 . 1 . . . . . 21 LEU CA . 50366 1 101 . 1 . 1 21 21 LEU CB C 13 44.092 0 . 1 . . . . . 21 LEU CB . 50366 1 102 . 1 . 1 21 21 LEU CD1 C 13 25.044 0 . 2 . . . . . 21 LEU CD1 . 50366 1 103 . 1 . 1 21 21 LEU N N 15 122.947 0 . 1 . . . . . 21 LEU N . 50366 1 104 . 1 . 1 22 22 VAL H H 1 7.951 0 . 1 . . . . . 22 VAL H . 50366 1 105 . 1 . 1 22 22 VAL C C 13 175.094 0 . 1 . . . . . 22 VAL C . 50366 1 106 . 1 . 1 22 22 VAL CA C 13 61.852 0 . 1 . . . . . 22 VAL CA . 50366 1 107 . 1 . 1 22 22 VAL CB C 13 33.775 0 . 1 . . . . . 22 VAL CB . 50366 1 108 . 1 . 1 22 22 VAL CG1 C 13 22.442 0 . 2 . . . . . 22 VAL CG1 . 50366 1 109 . 1 . 1 22 22 VAL N N 15 122.084 0 . 1 . . . . . 22 VAL N . 50366 1 110 . 1 . 1 23 23 HIS H H 1 8.979 0 . 1 . . . . . 23 HIS H . 50366 1 111 . 1 . 1 23 23 HIS C C 13 174.383 0 . 1 . . . . . 23 HIS C . 50366 1 112 . 1 . 1 23 23 HIS CA C 13 53.941 0 . 1 . . . . . 23 HIS CA . 50366 1 113 . 1 . 1 23 23 HIS CB C 13 32.788 0 . 1 . . . . . 23 HIS CB . 50366 1 114 . 1 . 1 23 23 HIS N N 15 126.174 0 . 1 . . . . . 23 HIS N . 50366 1 115 . 1 . 1 24 24 ASN H H 1 8.955 0 . 1 . . . . . 24 ASN H . 50366 1 116 . 1 . 1 24 24 ASN C C 13 174.248 0 . 1 . . . . . 24 ASN C . 50366 1 117 . 1 . 1 24 24 ASN CA C 13 53.905 0 . 1 . . . . . 24 ASN CA . 50366 1 118 . 1 . 1 24 24 ASN CB C 13 36.023 0 . 1 . . . . . 24 ASN CB . 50366 1 119 . 1 . 1 24 24 ASN N N 15 114.802 0 . 1 . . . . . 24 ASN N . 50366 1 120 . 1 . 1 25 25 LEU H H 1 8.169 0 . 1 . . . . . 25 LEU H . 50366 1 121 . 1 . 1 25 25 LEU C C 13 176.235 0 . 1 . . . . . 25 LEU C . 50366 1 122 . 1 . 1 25 25 LEU CA C 13 53.937 0 . 1 . . . . . 25 LEU CA . 50366 1 123 . 1 . 1 25 25 LEU CB C 13 42.716 0 . 1 . . . . . 25 LEU CB . 50366 1 124 . 1 . 1 25 25 LEU N N 15 120.344 0 . 1 . . . . . 25 LEU N . 50366 1 125 . 1 . 1 26 26 PRO C C 13 175.105 0 . 1 . . . . . 26 PRO C . 50366 1 126 . 1 . 1 26 26 PRO CA C 13 62.682 0 . 1 . . . . . 26 PRO CA . 50366 1 127 . 1 . 1 26 26 PRO CB C 13 32 0 . 1 . . . . . 26 PRO CB . 50366 1 128 . 1 . 1 27 27 GLN H H 1 8.238 0 . 1 . . . . . 27 GLN H . 50366 1 129 . 1 . 1 27 27 GLN C C 13 176.561 0 . 1 . . . . . 27 GLN C . 50366 1 130 . 1 . 1 27 27 GLN CA C 13 57.272 0 . 1 . . . . . 27 GLN CA . 50366 1 131 . 1 . 1 27 27 GLN CB C 13 30.008 0 . 1 . . . . . 27 GLN CB . 50366 1 132 . 1 . 1 27 27 GLN CG C 13 34.593 0 . 1 . . . . . 27 GLN CG . 50366 1 133 . 1 . 1 27 27 GLN N N 15 117.044 0 . 1 . . . . . 27 GLN N . 50366 1 134 . 1 . 1 28 28 GLN H H 1 8.175 0 . 1 . . . . . 28 GLN H . 50366 1 135 . 1 . 1 28 28 GLN C C 13 174.907 0 . 1 . . . . . 28 GLN C . 50366 1 136 . 1 . 1 28 28 GLN CA C 13 55.605 0 . 1 . . . . . 28 GLN CA . 50366 1 137 . 1 . 1 28 28 GLN CB C 13 27.857 0 . 1 . . . . . 28 GLN CB . 50366 1 138 . 1 . 1 28 28 GLN CG C 13 33.861 0 . 1 . . . . . 28 GLN CG . 50366 1 139 . 1 . 1 28 28 GLN N N 15 116.676 0 . 1 . . . . . 28 GLN N . 50366 1 140 . 1 . 1 29 29 LEU H H 1 8.24 0 . 1 . . . . . 29 LEU H . 50366 1 141 . 1 . 1 29 29 LEU C C 13 175.593 0 . 1 . . . . . 29 LEU C . 50366 1 142 . 1 . 1 29 29 LEU CA C 13 54.736 0 . 1 . . . . . 29 LEU CA . 50366 1 143 . 1 . 1 29 29 LEU CB C 13 45.619 0 . 1 . . . . . 29 LEU CB . 50366 1 144 . 1 . 1 29 29 LEU N N 15 121.954 0 . 1 . . . . . 29 LEU N . 50366 1 145 . 1 . 1 30 30 PHE H H 1 9.22 0 . 1 . . . . . 30 PHE H . 50366 1 146 . 1 . 1 30 30 PHE C C 13 176.933 0 . 1 . . . . . 30 PHE C . 50366 1 147 . 1 . 1 30 30 PHE N N 15 119.416 0 . 1 . . . . . 30 PHE N . 50366 1 148 . 1 . 1 31 31 GLY H H 1 8.215 0 . 1 . . . . . 31 GLY H . 50366 1 149 . 1 . 1 31 31 GLY C C 13 170.059 0 . 1 . . . . . 31 GLY C . 50366 1 150 . 1 . 1 31 31 GLY CA C 13 46.166 0 . 1 . . . . . 31 GLY CA . 50366 1 151 . 1 . 1 31 31 GLY N N 15 106.329 0 . 1 . . . . . 31 GLY N . 50366 1 152 . 1 . 1 32 32 TYR H H 1 8.517 0 . 1 . . . . . 32 TYR H . 50366 1 153 . 1 . 1 32 32 TYR C C 13 174.939 0 . 1 . . . . . 32 TYR C . 50366 1 154 . 1 . 1 32 32 TYR CA C 13 54.882 0 . 1 . . . . . 32 TYR CA . 50366 1 155 . 1 . 1 32 32 TYR N N 15 114.56 0 . 1 . . . . . 32 TYR N . 50366 1 156 . 1 . 1 33 33 SER H H 1 9.231 0 . 1 . . . . . 33 SER H . 50366 1 157 . 1 . 1 33 33 SER C C 13 171.853 0 . 1 . . . . . 33 SER C . 50366 1 158 . 1 . 1 33 33 SER CA C 13 57.828 0 . 1 . . . . . 33 SER CA . 50366 1 159 . 1 . 1 33 33 SER CB C 13 67.088 0 . 1 . . . . . 33 SER CB . 50366 1 160 . 1 . 1 33 33 SER N N 15 113.249 0 . 1 . . . . . 33 SER N . 50366 1 161 . 1 . 1 34 34 TRP C C 13 176.404 0 . 1 . . . . . 34 TRP C . 50366 1 162 . 1 . 1 34 34 TRP CA C 13 56.363 0 . 1 . . . . . 34 TRP CA . 50366 1 163 . 1 . 1 34 34 TRP CB C 13 35.003 0 . 1 . . . . . 34 TRP CB . 50366 1 164 . 1 . 1 35 35 TYR H H 1 10.3 0 . 1 . . . . . 35 TYR H . 50366 1 165 . 1 . 1 35 35 TYR C C 13 175.137 0 . 1 . . . . . 35 TYR C . 50366 1 166 . 1 . 1 35 35 TYR CA C 13 57.038 0 . 1 . . . . . 35 TYR CA . 50366 1 167 . 1 . 1 35 35 TYR CB C 13 41.587 0 . 1 . . . . . 35 TYR CB . 50366 1 168 . 1 . 1 35 35 TYR N N 15 120.784 0 . 1 . . . . . 35 TYR N . 50366 1 169 . 1 . 1 36 36 LYS H H 1 8.718 0 . 1 . . . . . 36 LYS H . 50366 1 170 . 1 . 1 36 36 LYS C C 13 175.601 0 . 1 . . . . . 36 LYS C . 50366 1 171 . 1 . 1 36 36 LYS CA C 13 56.879 0 . 1 . . . . . 36 LYS CA . 50366 1 172 . 1 . 1 36 36 LYS CB C 13 33.112 0 . 1 . . . . . 36 LYS CB . 50366 1 173 . 1 . 1 36 36 LYS N N 15 123.11 0 . 1 . . . . . 36 LYS N . 50366 1 174 . 1 . 1 37 37 GLY H H 1 8.371 0 . 1 . . . . . 37 GLY H . 50366 1 175 . 1 . 1 37 37 GLY C C 13 173.732 0 . 1 . . . . . 37 GLY C . 50366 1 176 . 1 . 1 37 37 GLY CA C 13 44.361 0 . 1 . . . . . 37 GLY CA . 50366 1 177 . 1 . 1 37 37 GLY N N 15 116.587 0 . 1 . . . . . 37 GLY N . 50366 1 178 . 1 . 1 38 38 GLU H H 1 8.888 0 . 1 . . . . . 38 GLU H . 50366 1 179 . 1 . 1 38 38 GLU C C 13 174.133 0 . 1 . . . . . 38 GLU C . 50366 1 180 . 1 . 1 38 38 GLU CA C 13 57.188 0 . 1 . . . . . 38 GLU CA . 50366 1 181 . 1 . 1 38 38 GLU CB C 13 30.914 0 . 1 . . . . . 38 GLU CB . 50366 1 182 . 1 . 1 38 38 GLU CG C 13 37.463 0 . 1 . . . . . 38 GLU CG . 50366 1 183 . 1 . 1 38 38 GLU N N 15 116.472 0 . 1 . . . . . 38 GLU N . 50366 1 184 . 1 . 1 39 39 ARG H H 1 7.54 0 . 1 . . . . . 39 ARG H . 50366 1 185 . 1 . 1 39 39 ARG C C 13 175.334 0 . 1 . . . . . 39 ARG C . 50366 1 186 . 1 . 1 39 39 ARG CA C 13 53.516 0 . 1 . . . . . 39 ARG CA . 50366 1 187 . 1 . 1 39 39 ARG CB C 13 33.72 0 . 1 . . . . . 39 ARG CB . 50366 1 188 . 1 . 1 39 39 ARG CD C 13 43.02 0 . 1 . . . . . 39 ARG CD . 50366 1 189 . 1 . 1 39 39 ARG N N 15 115.151 0 . 1 . . . . . 39 ARG N . 50366 1 190 . 1 . 1 40 40 VAL H H 1 8.521 0 . 1 . . . . . 40 VAL H . 50366 1 191 . 1 . 1 40 40 VAL C C 13 174.757 0 . 1 . . . . . 40 VAL C . 50366 1 192 . 1 . 1 40 40 VAL CA C 13 63.758 0 . 1 . . . . . 40 VAL CA . 50366 1 193 . 1 . 1 40 40 VAL CB C 13 30.241 0 . 1 . . . . . 40 VAL CB . 50366 1 194 . 1 . 1 40 40 VAL N N 15 122.781 0 . 1 . . . . . 40 VAL N . 50366 1 195 . 1 . 1 41 41 ASP H H 1 5.808 0 . 1 . . . . . 41 ASP H . 50366 1 196 . 1 . 1 41 41 ASP CA C 13 53.177 0 . 1 . . . . . 41 ASP CA . 50366 1 197 . 1 . 1 41 41 ASP CB C 13 42.9 0 . 1 . . . . . 41 ASP CB . 50366 1 198 . 1 . 1 41 41 ASP N N 15 127.784 0 . 1 . . . . . 41 ASP N . 50366 1 199 . 1 . 1 42 42 GLY C C 13 176.175 0 . 1 . . . . . 42 GLY C . 50366 1 200 . 1 . 1 42 42 GLY CA C 13 48.563 0 . 1 . . . . . 42 GLY CA . 50366 1 201 . 1 . 1 43 43 ASN H H 1 8.61 0 . 1 . . . . . 43 ASN H . 50366 1 202 . 1 . 1 43 43 ASN C C 13 175.82 0 . 1 . . . . . 43 ASN C . 50366 1 203 . 1 . 1 43 43 ASN CA C 13 55.214 0 . 1 . . . . . 43 ASN CA . 50366 1 204 . 1 . 1 43 43 ASN CB C 13 38.524 0 . 1 . . . . . 43 ASN CB . 50366 1 205 . 1 . 1 43 43 ASN N N 15 116.965 0 . 1 . . . . . 43 ASN N . 50366 1 206 . 1 . 1 44 44 ARG H H 1 8.378 0 . 1 . . . . . 44 ARG H . 50366 1 207 . 1 . 1 44 44 ARG C C 13 175.153 0 . 1 . . . . . 44 ARG C . 50366 1 208 . 1 . 1 44 44 ARG CA C 13 54.023 0 . 1 . . . . . 44 ARG CA . 50366 1 209 . 1 . 1 44 44 ARG CB C 13 30.734 0 . 1 . . . . . 44 ARG CB . 50366 1 210 . 1 . 1 44 44 ARG CD C 13 43.081 0 . 1 . . . . . 44 ARG CD . 50366 1 211 . 1 . 1 44 44 ARG N N 15 116.404 0 . 1 . . . . . 44 ARG N . 50366 1 212 . 1 . 1 45 45 GLN H H 1 7.281 0 . 1 . . . . . 45 GLN H . 50366 1 213 . 1 . 1 45 45 GLN C C 13 175.267 0 . 1 . . . . . 45 GLN C . 50366 1 214 . 1 . 1 45 45 GLN CA C 13 57.31 0 . 1 . . . . . 45 GLN CA . 50366 1 215 . 1 . 1 45 45 GLN CB C 13 30.171 0 . 1 . . . . . 45 GLN CB . 50366 1 216 . 1 . 1 45 45 GLN N N 15 120.981 0 . 1 . . . . . 45 GLN N . 50366 1 217 . 1 . 1 46 46 ILE H H 1 9.86 0 . 1 . . . . . 46 ILE H . 50366 1 218 . 1 . 1 46 46 ILE C C 13 177.671 0 . 1 . . . . . 46 ILE C . 50366 1 219 . 1 . 1 46 46 ILE CA C 13 63.997 0 . 1 . . . . . 46 ILE CA . 50366 1 220 . 1 . 1 46 46 ILE CB C 13 40.824 0 . 1 . . . . . 46 ILE CB . 50366 1 221 . 1 . 1 46 46 ILE N N 15 130.94 0 . 1 . . . . . 46 ILE N . 50366 1 222 . 1 . 1 47 47 VAL H H 1 7.482 0 . 1 . . . . . 47 VAL H . 50366 1 223 . 1 . 1 47 47 VAL C C 13 171.022 0 . 1 . . . . . 47 VAL C . 50366 1 224 . 1 . 1 47 47 VAL CA C 13 59.93 0 . 1 . . . . . 47 VAL CA . 50366 1 225 . 1 . 1 47 47 VAL CB C 13 33.625 0 . 1 . . . . . 47 VAL CB . 50366 1 226 . 1 . 1 47 47 VAL N N 15 117.879 0 . 1 . . . . . 47 VAL N . 50366 1 227 . 1 . 1 48 48 GLY H H 1 8.531 0 . 1 . . . . . 48 GLY H . 50366 1 228 . 1 . 1 48 48 GLY C C 13 171.206 0 . 1 . . . . . 48 GLY C . 50366 1 229 . 1 . 1 48 48 GLY CA C 13 44.616 0 . 1 . . . . . 48 GLY CA . 50366 1 230 . 1 . 1 48 48 GLY N N 15 114.919 0 . 1 . . . . . 48 GLY N . 50366 1 231 . 1 . 1 49 49 TYR H H 1 9.176 0 . 1 . . . . . 49 TYR H . 50366 1 232 . 1 . 1 49 49 TYR CA C 13 57.38 0 . 1 . . . . . 49 TYR CA . 50366 1 233 . 1 . 1 49 49 TYR N N 15 123.136 0 . 1 . . . . . 49 TYR N . 50366 1 234 . 1 . 1 50 50 ALA H H 1 6.999 0 . 1 . . . . . 50 ALA H . 50366 1 235 . 1 . 1 50 50 ALA C C 13 175.717 0 . 1 . . . . . 50 ALA C . 50366 1 236 . 1 . 1 50 50 ALA CA C 13 50.087 0 . 1 . . . . . 50 ALA CA . 50366 1 237 . 1 . 1 50 50 ALA CB C 13 20.128 0 . 1 . . . . . 50 ALA CB . 50366 1 238 . 1 . 1 50 50 ALA N N 15 130.505 0 . 1 . . . . . 50 ALA N . 50366 1 239 . 1 . 1 51 51 ILE H H 1 7.447 0 . 1 . . . . . 51 ILE H . 50366 1 240 . 1 . 1 51 51 ILE C C 13 178.801 0 . 1 . . . . . 51 ILE C . 50366 1 241 . 1 . 1 51 51 ILE CA C 13 63.04 0 . 1 . . . . . 51 ILE CA . 50366 1 242 . 1 . 1 51 51 ILE CB C 13 37.244 0 . 1 . . . . . 51 ILE CB . 50366 1 243 . 1 . 1 51 51 ILE N N 15 122.867 0 . 1 . . . . . 51 ILE N . 50366 1 244 . 1 . 1 52 52 GLY H H 1 9.171 0 . 1 . . . . . 52 GLY H . 50366 1 245 . 1 . 1 52 52 GLY C C 13 175.177 0 . 1 . . . . . 52 GLY C . 50366 1 246 . 1 . 1 52 52 GLY CA C 13 46.638 0 . 1 . . . . . 52 GLY CA . 50366 1 247 . 1 . 1 52 52 GLY N N 15 107.921 0 . 1 . . . . . 52 GLY N . 50366 1 248 . 1 . 1 53 53 THR H H 1 6.794 0 . 1 . . . . . 53 THR H . 50366 1 249 . 1 . 1 53 53 THR C C 13 174.955 0 . 1 . . . . . 53 THR C . 50366 1 250 . 1 . 1 53 53 THR CA C 13 60.632 0 . 1 . . . . . 53 THR CA . 50366 1 251 . 1 . 1 53 53 THR CB C 13 69.52 0 . 1 . . . . . 53 THR CB . 50366 1 252 . 1 . 1 53 53 THR N N 15 106.214 0 . 1 . . . . . 53 THR N . 50366 1 253 . 1 . 1 54 54 GLN H H 1 7.778 0 . 1 . . . . . 54 GLN H . 50366 1 254 . 1 . 1 54 54 GLN C C 13 174.47 0 . 1 . . . . . 54 GLN C . 50366 1 255 . 1 . 1 54 54 GLN CA C 13 57.082 0 . 1 . . . . . 54 GLN CA . 50366 1 256 . 1 . 1 54 54 GLN CB C 13 26.399 0 . 1 . . . . . 54 GLN CB . 50366 1 257 . 1 . 1 54 54 GLN CG C 13 34.311 0 . 1 . . . . . 54 GLN CG . 50366 1 258 . 1 . 1 54 54 GLN N N 15 117.854 0 . 1 . . . . . 54 GLN N . 50366 1 259 . 1 . 1 55 55 GLN H H 1 7.06 0 . 1 . . . . . 55 GLN H . 50366 1 260 . 1 . 1 55 55 GLN C C 13 174.885 0 . 1 . . . . . 55 GLN C . 50366 1 261 . 1 . 1 55 55 GLN CA C 13 54.49 0 . 1 . . . . . 55 GLN CA . 50366 1 262 . 1 . 1 55 55 GLN CB C 13 31.729 0 . 1 . . . . . 55 GLN CB . 50366 1 263 . 1 . 1 55 55 GLN CG C 13 33.509 0 . 1 . . . . . 55 GLN CG . 50366 1 264 . 1 . 1 55 55 GLN N N 15 115.303 0 . 1 . . . . . 55 GLN N . 50366 1 265 . 1 . 1 56 56 ALA H H 1 9.027 0 . 1 . . . . . 56 ALA H . 50366 1 266 . 1 . 1 56 56 ALA C C 13 177.423 0 . 1 . . . . . 56 ALA C . 50366 1 267 . 1 . 1 56 56 ALA CA C 13 50.566 0 . 1 . . . . . 56 ALA CA . 50366 1 268 . 1 . 1 56 56 ALA CB C 13 20.363 0 . 1 . . . . . 56 ALA CB . 50366 1 269 . 1 . 1 56 56 ALA N N 15 130.063 0 . 1 . . . . . 56 ALA N . 50366 1 270 . 1 . 1 57 57 THR H H 1 9.315 0 . 1 . . . . . 57 THR H . 50366 1 271 . 1 . 1 57 57 THR CA C 13 59.236 0 . 1 . . . . . 57 THR CA . 50366 1 272 . 1 . 1 57 57 THR N N 15 119.493 0 . 1 . . . . . 57 THR N . 50366 1 273 . 1 . 1 58 58 PRO C C 13 176.052 0 . 1 . . . . . 58 PRO C . 50366 1 274 . 1 . 1 58 58 PRO CA C 13 63.231 0 . 1 . . . . . 58 PRO CA . 50366 1 275 . 1 . 1 59 59 GLY H H 1 7.59 0 . 1 . . . . . 59 GLY H . 50366 1 276 . 1 . 1 59 59 GLY C C 13 173.894 0 . 1 . . . . . 59 GLY C . 50366 1 277 . 1 . 1 59 59 GLY CA C 13 43.829 0 . 1 . . . . . 59 GLY CA . 50366 1 278 . 1 . 1 59 59 GLY N N 15 109.05 0 . 1 . . . . . 59 GLY N . 50366 1 279 . 1 . 1 60 60 PRO C C 13 177.32 0 . 1 . . . . . 60 PRO C . 50366 1 280 . 1 . 1 60 60 PRO CA C 13 64.766 0 . 1 . . . . . 60 PRO CA . 50366 1 281 . 1 . 1 61 61 ALA H H 1 8.081 0 . 1 . . . . . 61 ALA H . 50366 1 282 . 1 . 1 61 61 ALA C C 13 176.399 0 . 1 . . . . . 61 ALA C . 50366 1 283 . 1 . 1 61 61 ALA CA C 13 50.969 0 . 1 . . . . . 61 ALA CA . 50366 1 284 . 1 . 1 61 61 ALA CB C 13 18.427 0 . 1 . . . . . 61 ALA CB . 50366 1 285 . 1 . 1 61 61 ALA N N 15 116.338 0 . 1 . . . . . 61 ALA N . 50366 1 286 . 1 . 1 62 62 ASN H H 1 7.825 0 . 1 . . . . . 62 ASN H . 50366 1 287 . 1 . 1 62 62 ASN C C 13 175.209 0 . 1 . . . . . 62 ASN C . 50366 1 288 . 1 . 1 62 62 ASN CA C 13 55.842 0 . 1 . . . . . 62 ASN CA . 50366 1 289 . 1 . 1 62 62 ASN CB C 13 40.791 0 . 1 . . . . . 62 ASN CB . 50366 1 290 . 1 . 1 62 62 ASN N N 15 120.493 0 . 1 . . . . . 62 ASN N . 50366 1 291 . 1 . 1 63 63 SER H H 1 11.25 0 . 1 . . . . . 63 SER H . 50366 1 292 . 1 . 1 63 63 SER C C 13 175.641 0 . 1 . . . . . 63 SER C . 50366 1 293 . 1 . 1 63 63 SER CA C 13 58.711 0 . 1 . . . . . 63 SER CA . 50366 1 294 . 1 . 1 63 63 SER CB C 13 66.134 0 . 1 . . . . . 63 SER CB . 50366 1 295 . 1 . 1 63 63 SER N N 15 126.704 0 . 1 . . . . . 63 SER N . 50366 1 296 . 1 . 1 64 64 GLY H H 1 8.666 0 . 1 . . . . . 64 GLY H . 50366 1 297 . 1 . 1 64 64 GLY C C 13 174.466 0 . 1 . . . . . 64 GLY C . 50366 1 298 . 1 . 1 64 64 GLY CA C 13 45.724 0 . 1 . . . . . 64 GLY CA . 50366 1 299 . 1 . 1 64 64 GLY N N 15 113.443 0 . 1 . . . . . 64 GLY N . 50366 1 300 . 1 . 1 65 65 ARG H H 1 7.251 0 . 1 . . . . . 65 ARG H . 50366 1 301 . 1 . 1 65 65 ARG C C 13 175.892 0 . 1 . . . . . 65 ARG C . 50366 1 302 . 1 . 1 65 65 ARG CA C 13 55.903 0 . 1 . . . . . 65 ARG CA . 50366 1 303 . 1 . 1 65 65 ARG CB C 13 31.289 0 . 1 . . . . . 65 ARG CB . 50366 1 304 . 1 . 1 65 65 ARG N N 15 117.688 0 . 1 . . . . . 65 ARG N . 50366 1 305 . 1 . 1 66 66 GLU H H 1 8.215 0 . 1 . . . . . 66 GLU H . 50366 1 306 . 1 . 1 66 66 GLU C C 13 176.72 0 . 1 . . . . . 66 GLU C . 50366 1 307 . 1 . 1 66 66 GLU CA C 13 56.488 0 . 1 . . . . . 66 GLU CA . 50366 1 308 . 1 . 1 66 66 GLU CB C 13 29.148 0 . 1 . . . . . 66 GLU CB . 50366 1 309 . 1 . 1 66 66 GLU N N 15 120.803 0 . 1 . . . . . 66 GLU N . 50366 1 310 . 1 . 1 67 67 THR H H 1 9.227 0 . 1 . . . . . 67 THR H . 50366 1 311 . 1 . 1 67 67 THR C C 13 171.591 0 . 1 . . . . . 67 THR C . 50366 1 312 . 1 . 1 67 67 THR CA C 13 61.643 0 . 1 . . . . . 67 THR CA . 50366 1 313 . 1 . 1 67 67 THR CB C 13 72.009 0 . 1 . . . . . 67 THR CB . 50366 1 314 . 1 . 1 67 67 THR N N 15 121.447 0 . 1 . . . . . 67 THR N . 50366 1 315 . 1 . 1 68 68 ILE H H 1 8.371 0 . 1 . . . . . 68 ILE H . 50366 1 316 . 1 . 1 68 68 ILE C C 13 173.333 0 . 1 . . . . . 68 ILE C . 50366 1 317 . 1 . 1 68 68 ILE CA C 13 57.634 0 . 1 . . . . . 68 ILE CA . 50366 1 318 . 1 . 1 68 68 ILE CB C 13 41.389 0 . 1 . . . . . 68 ILE CB . 50366 1 319 . 1 . 1 68 68 ILE N N 15 123.754 0 . 1 . . . . . 68 ILE N . 50366 1 320 . 1 . 1 69 69 TYR H H 1 8.282 0 . 1 . . . . . 69 TYR H . 50366 1 321 . 1 . 1 69 69 TYR C C 13 176.156 0 . 1 . . . . . 69 TYR C . 50366 1 322 . 1 . 1 69 69 TYR CA C 13 56.413 0 . 1 . . . . . 69 TYR CA . 50366 1 323 . 1 . 1 69 69 TYR CB C 13 38.709 0 . 1 . . . . . 69 TYR CB . 50366 1 324 . 1 . 1 69 69 TYR N N 15 125.498 0 . 1 . . . . . 69 TYR N . 50366 1 325 . 1 . 1 70 70 PRO C C 13 176.028 0 . 1 . . . . . 70 PRO C . 50366 1 326 . 1 . 1 70 70 PRO CA C 13 64.812 0 . 1 . . . . . 70 PRO CA . 50366 1 327 . 1 . 1 71 71 ASN H H 1 7.31 0 . 1 . . . . . 71 ASN H . 50366 1 328 . 1 . 1 71 71 ASN C C 13 174.596 0 . 1 . . . . . 71 ASN C . 50366 1 329 . 1 . 1 71 71 ASN CA C 13 52.194 0 . 1 . . . . . 71 ASN CA . 50366 1 330 . 1 . 1 71 71 ASN CB C 13 36.967 0 . 1 . . . . . 71 ASN CB . 50366 1 331 . 1 . 1 71 71 ASN N N 15 115.472 0 . 1 . . . . . 71 ASN N . 50366 1 332 . 1 . 1 72 72 ALA H H 1 8.096 0 . 1 . . . . . 72 ALA H . 50366 1 333 . 1 . 1 72 72 ALA C C 13 174.602 0 . 1 . . . . . 72 ALA C . 50366 1 334 . 1 . 1 72 72 ALA CA C 13 55.26 0 . 1 . . . . . 72 ALA CA . 50366 1 335 . 1 . 1 72 72 ALA CB C 13 16.287 0 . 1 . . . . . 72 ALA CB . 50366 1 336 . 1 . 1 72 72 ALA N N 15 114.475 0 . 1 . . . . . 72 ALA N . 50366 1 337 . 1 . 1 73 73 SER H H 1 7.561 0 . 1 . . . . . 73 SER H . 50366 1 338 . 1 . 1 73 73 SER C C 13 171.483 0 . 1 . . . . . 73 SER C . 50366 1 339 . 1 . 1 73 73 SER CA C 13 59.884 0 . 1 . . . . . 73 SER CA . 50366 1 340 . 1 . 1 73 73 SER CB C 13 64.393 0 . 1 . . . . . 73 SER CB . 50366 1 341 . 1 . 1 73 73 SER N N 15 113.23 0 . 1 . . . . . 73 SER N . 50366 1 342 . 1 . 1 74 74 LEU H H 1 7.768 0 . 1 . . . . . 74 LEU H . 50366 1 343 . 1 . 1 74 74 LEU C C 13 173.717 0 . 1 . . . . . 74 LEU C . 50366 1 344 . 1 . 1 74 74 LEU CA C 13 52.657 0 . 1 . . . . . 74 LEU CA . 50366 1 345 . 1 . 1 74 74 LEU CB C 13 44.225 0 . 1 . . . . . 74 LEU CB . 50366 1 346 . 1 . 1 74 74 LEU N N 15 122.047 0 . 1 . . . . . 74 LEU N . 50366 1 347 . 1 . 1 75 75 LEU H H 1 8.988 0 . 1 . . . . . 75 LEU H . 50366 1 348 . 1 . 1 75 75 LEU C C 13 175.909 0 . 1 . . . . . 75 LEU C . 50366 1 349 . 1 . 1 75 75 LEU CA C 13 52.967 0 . 1 . . . . . 75 LEU CA . 50366 1 350 . 1 . 1 75 75 LEU CB C 13 45.647 0 . 1 . . . . . 75 LEU CB . 50366 1 351 . 1 . 1 75 75 LEU N N 15 129.268 0 . 1 . . . . . 75 LEU N . 50366 1 352 . 1 . 1 76 76 ILE H H 1 8.755 0 . 1 . . . . . 76 ILE H . 50366 1 353 . 1 . 1 76 76 ILE C C 13 174.97 0 . 1 . . . . . 76 ILE C . 50366 1 354 . 1 . 1 76 76 ILE CA C 13 61.368 0 . 1 . . . . . 76 ILE CA . 50366 1 355 . 1 . 1 76 76 ILE CB C 13 39.013 0 . 1 . . . . . 76 ILE CB . 50366 1 356 . 1 . 1 76 76 ILE CG1 C 13 26.777 0 . 1 . . . . . 76 ILE CG1 . 50366 1 357 . 1 . 1 76 76 ILE N N 15 125.936 0 . 1 . . . . . 76 ILE N . 50366 1 358 . 1 . 1 77 77 GLN H H 1 7.85 0 . 1 . . . . . 77 GLN H . 50366 1 359 . 1 . 1 77 77 GLN C C 13 173.704 0 . 1 . . . . . 77 GLN C . 50366 1 360 . 1 . 1 77 77 GLN CA C 13 54.63 0 . 1 . . . . . 77 GLN CA . 50366 1 361 . 1 . 1 77 77 GLN CB C 13 32.327 0 . 1 . . . . . 77 GLN CB . 50366 1 362 . 1 . 1 77 77 GLN CG C 13 35.265 0 . 1 . . . . . 77 GLN CG . 50366 1 363 . 1 . 1 77 77 GLN N N 15 122.491 0 . 1 . . . . . 77 GLN N . 50366 1 364 . 1 . 1 78 78 ASN H H 1 8.223 0 . 1 . . . . . 78 ASN H . 50366 1 365 . 1 . 1 78 78 ASN C C 13 175.494 0 . 1 . . . . . 78 ASN C . 50366 1 366 . 1 . 1 78 78 ASN CA C 13 53.183 0 . 1 . . . . . 78 ASN CA . 50366 1 367 . 1 . 1 78 78 ASN CB C 13 37.17 0 . 1 . . . . . 78 ASN CB . 50366 1 368 . 1 . 1 78 78 ASN N N 15 116.737 0 . 1 . . . . . 78 ASN N . 50366 1 369 . 1 . 1 79 79 VAL H H 1 8.013 0 . 1 . . . . . 79 VAL H . 50366 1 370 . 1 . 1 79 79 VAL C C 13 177.055 0 . 1 . . . . . 79 VAL C . 50366 1 371 . 1 . 1 79 79 VAL CA C 13 62.662 0 . 1 . . . . . 79 VAL CA . 50366 1 372 . 1 . 1 79 79 VAL CB C 13 33.122 0 . 1 . . . . . 79 VAL CB . 50366 1 373 . 1 . 1 79 79 VAL CG1 C 13 22.197 0 . 2 . . . . . 79 VAL CG1 . 50366 1 374 . 1 . 1 79 79 VAL N N 15 111.951 0 . 1 . . . . . 79 VAL N . 50366 1 375 . 1 . 1 80 80 THR H H 1 9.511 0 . 1 . . . . . 80 THR H . 50366 1 376 . 1 . 1 80 80 THR C C 13 175.947 0 . 1 . . . . . 80 THR C . 50366 1 377 . 1 . 1 80 80 THR CA C 13 59.464 0 . 1 . . . . . 80 THR CA . 50366 1 378 . 1 . 1 80 80 THR CB C 13 72.69 0 . 1 . . . . . 80 THR CB . 50366 1 379 . 1 . 1 80 80 THR N N 15 115.214 0 . 1 . . . . . 80 THR N . 50366 1 380 . 1 . 1 81 81 GLN H H 1 9.1 0 . 1 . . . . . 81 GLN H . 50366 1 381 . 1 . 1 81 81 GLN C C 13 178.009 0 . 1 . . . . . 81 GLN C . 50366 1 382 . 1 . 1 81 81 GLN CA C 13 59.693 0 . 1 . . . . . 81 GLN CA . 50366 1 383 . 1 . 1 81 81 GLN CB C 13 28.063 0 . 1 . . . . . 81 GLN CB . 50366 1 384 . 1 . 1 81 81 GLN N N 15 120.73 0 . 1 . . . . . 81 GLN N . 50366 1 385 . 1 . 1 82 82 ASN H H 1 8.082 0 . 1 . . . . . 82 ASN H . 50366 1 386 . 1 . 1 82 82 ASN C C 13 175.745 0 . 1 . . . . . 82 ASN C . 50366 1 387 . 1 . 1 82 82 ASN CA C 13 54.711 0 . 1 . . . . . 82 ASN CA . 50366 1 388 . 1 . 1 82 82 ASN CB C 13 38.431 0 . 1 . . . . . 82 ASN CB . 50366 1 389 . 1 . 1 82 82 ASN N N 15 114.916 0 . 1 . . . . . 82 ASN N . 50366 1 390 . 1 . 1 83 83 ASP H H 1 8.206 0 . 1 . . . . . 83 ASP H . 50366 1 391 . 1 . 1 83 83 ASP C C 13 175.83 0 . 1 . . . . . 83 ASP C . 50366 1 392 . 1 . 1 83 83 ASP CA C 13 55.334 0 . 1 . . . . . 83 ASP CA . 50366 1 393 . 1 . 1 83 83 ASP CB C 13 41.457 0 . 1 . . . . . 83 ASP CB . 50366 1 394 . 1 . 1 83 83 ASP N N 15 117.316 0 . 1 . . . . . 83 ASP N . 50366 1 395 . 1 . 1 84 84 THR H H 1 7.164 0 . 1 . . . . . 84 THR H . 50366 1 396 . 1 . 1 84 84 THR C C 13 173.208 0 . 1 . . . . . 84 THR C . 50366 1 397 . 1 . 1 84 84 THR CA C 13 64.223 0 . 1 . . . . . 84 THR CA . 50366 1 398 . 1 . 1 84 84 THR CB C 13 70.109 0 . 1 . . . . . 84 THR CB . 50366 1 399 . 1 . 1 84 84 THR N N 15 116.401 0 . 1 . . . . . 84 THR N . 50366 1 400 . 1 . 1 85 85 GLY H H 1 7.753 0 . 1 . . . . . 85 GLY H . 50366 1 401 . 1 . 1 85 85 GLY C C 13 171.167 0 . 1 . . . . . 85 GLY C . 50366 1 402 . 1 . 1 85 85 GLY CA C 13 44.285 0 . 1 . . . . . 85 GLY CA . 50366 1 403 . 1 . 1 85 85 GLY N N 15 113.771 0 . 1 . . . . . 85 GLY N . 50366 1 404 . 1 . 1 86 86 PHE H H 1 7.982 0 . 1 . . . . . 86 PHE H . 50366 1 405 . 1 . 1 86 86 PHE C C 13 176.079 0 . 1 . . . . . 86 PHE C . 50366 1 406 . 1 . 1 86 86 PHE CA C 13 57.747 0 . 1 . . . . . 86 PHE CA . 50366 1 407 . 1 . 1 86 86 PHE CB C 13 41.966 0 . 1 . . . . . 86 PHE CB . 50366 1 408 . 1 . 1 86 86 PHE N N 15 116.515 0 . 1 . . . . . 86 PHE N . 50366 1 409 . 1 . 1 87 87 TYR H H 1 9.106 0 . 1 . . . . . 87 TYR H . 50366 1 410 . 1 . 1 87 87 TYR C C 13 175.143 0 . 1 . . . . . 87 TYR C . 50366 1 411 . 1 . 1 87 87 TYR CA C 13 58.948 0 . 1 . . . . . 87 TYR CA . 50366 1 412 . 1 . 1 87 87 TYR CB C 13 43.503 0 . 1 . . . . . 87 TYR CB . 50366 1 413 . 1 . 1 87 87 TYR N N 15 120.778 0 . 1 . . . . . 87 TYR N . 50366 1 414 . 1 . 1 88 88 THR H H 1 9.411 0 . 1 . . . . . 88 THR H . 50366 1 415 . 1 . 1 88 88 THR C C 13 171.204 0 . 1 . . . . . 88 THR C . 50366 1 416 . 1 . 1 88 88 THR CA C 13 63.161 0 . 1 . . . . . 88 THR CA . 50366 1 417 . 1 . 1 88 88 THR CB C 13 72.432 0 . 1 . . . . . 88 THR CB . 50366 1 418 . 1 . 1 88 88 THR N N 15 119.389 0 . 1 . . . . . 88 THR N . 50366 1 419 . 1 . 1 89 89 LEU H H 1 9.203 0 . 1 . . . . . 89 LEU H . 50366 1 420 . 1 . 1 89 89 LEU C C 13 174.548 0 . 1 . . . . . 89 LEU C . 50366 1 421 . 1 . 1 89 89 LEU CA C 13 52.735 0 . 1 . . . . . 89 LEU CA . 50366 1 422 . 1 . 1 89 89 LEU CB C 13 42.833 0 . 1 . . . . . 89 LEU CB . 50366 1 423 . 1 . 1 89 89 LEU CG C 13 28.304 0 . 1 . . . . . 89 LEU CG . 50366 1 424 . 1 . 1 89 89 LEU N N 15 132.348 0 . 1 . . . . . 89 LEU N . 50366 1 425 . 1 . 1 90 90 GLN H H 1 9.254 0 . 1 . . . . . 90 GLN H . 50366 1 426 . 1 . 1 90 90 GLN C C 13 174.557 0 . 1 . . . . . 90 GLN C . 50366 1 427 . 1 . 1 90 90 GLN CA C 13 54.126 0 . 1 . . . . . 90 GLN CA . 50366 1 428 . 1 . 1 90 90 GLN CB C 13 33.396 0 . 1 . . . . . 90 GLN CB . 50366 1 429 . 1 . 1 90 90 GLN N N 15 124.395 0 . 1 . . . . . 90 GLN N . 50366 1 430 . 1 . 1 92 92 ILE C C 13 176.453 0 . 1 . . . . . 92 ILE C . 50366 1 431 . 1 . 1 92 92 ILE CA C 13 59.983 0 . 1 . . . . . 92 ILE CA . 50366 1 432 . 1 . 1 93 93 LYS H H 1 8.67 0 . 1 . . . . . 93 LYS H . 50366 1 433 . 1 . 1 93 93 LYS C C 13 177.646 0 . 1 . . . . . 93 LYS C . 50366 1 434 . 1 . 1 93 93 LYS CA C 13 57.815 0 . 1 . . . . . 93 LYS CA . 50366 1 435 . 1 . 1 93 93 LYS CB C 13 33.112 0 . 1 . . . . . 93 LYS CB . 50366 1 436 . 1 . 1 93 93 LYS N N 15 127.315 0 . 1 . . . . . 93 LYS N . 50366 1 437 . 1 . 1 94 94 SER H H 1 8.316 0 . 1 . . . . . 94 SER H . 50366 1 438 . 1 . 1 94 94 SER CA C 13 61.474 0 . 1 . . . . . 94 SER CA . 50366 1 439 . 1 . 1 94 94 SER CB C 13 62.608 0 . 1 . . . . . 94 SER CB . 50366 1 440 . 1 . 1 94 94 SER N N 15 115.111 0 . 1 . . . . . 94 SER N . 50366 1 441 . 1 . 1 99 99 GLU C C 13 174.458 0 . 1 . . . . . 99 GLU C . 50366 1 442 . 1 . 1 99 99 GLU CA C 13 55.326 0 . 1 . . . . . 99 GLU CA . 50366 1 443 . 1 . 1 99 99 GLU CG C 13 36.448 0 . 1 . . . . . 99 GLU CG . 50366 1 444 . 1 . 1 100 100 GLU H H 1 8.435 0 . 1 . . . . . 100 GLU H . 50366 1 445 . 1 . 1 100 100 GLU C C 13 175.68 0 . 1 . . . . . 100 GLU C . 50366 1 446 . 1 . 1 100 100 GLU CA C 13 54.722 0 . 1 . . . . . 100 GLU CA . 50366 1 447 . 1 . 1 100 100 GLU CB C 13 34.047 0 . 1 . . . . . 100 GLU CB . 50366 1 448 . 1 . 1 100 100 GLU CG C 13 36.566 0 . 1 . . . . . 100 GLU CG . 50366 1 449 . 1 . 1 100 100 GLU N N 15 119.547 0 . 1 . . . . . 100 GLU N . 50366 1 450 . 1 . 1 101 101 ALA H H 1 8.936 0 . 1 . . . . . 101 ALA H . 50366 1 451 . 1 . 1 101 101 ALA C C 13 175.021 0 . 1 . . . . . 101 ALA C . 50366 1 452 . 1 . 1 101 101 ALA CA C 13 51.775 0 . 1 . . . . . 101 ALA CA . 50366 1 453 . 1 . 1 101 101 ALA CB C 13 23.252 0 . 1 . . . . . 101 ALA CB . 50366 1 454 . 1 . 1 101 101 ALA N N 15 122.513 0 . 1 . . . . . 101 ALA N . 50366 1 455 . 1 . 1 102 102 THR H H 1 8.756 0 . 1 . . . . . 102 THR H . 50366 1 456 . 1 . 1 102 102 THR C C 13 174.658 0 . 1 . . . . . 102 THR C . 50366 1 457 . 1 . 1 102 102 THR CA C 13 62.066 0 . 1 . . . . . 102 THR CA . 50366 1 458 . 1 . 1 102 102 THR CB C 13 71.871 0 . 1 . . . . . 102 THR CB . 50366 1 459 . 1 . 1 102 102 THR N N 15 117.053 0 . 1 . . . . . 102 THR N . 50366 1 460 . 1 . 1 103 103 GLY H H 1 9.745 0 . 1 . . . . . 103 GLY H . 50366 1 461 . 1 . 1 103 103 GLY C C 13 171.705 0 . 1 . . . . . 103 GLY C . 50366 1 462 . 1 . 1 103 103 GLY CA C 13 44.532 0 . 1 . . . . . 103 GLY CA . 50366 1 463 . 1 . 1 103 103 GLY N N 15 115.601 0 . 1 . . . . . 103 GLY N . 50366 1 464 . 1 . 1 104 104 GLN H H 1 8.306 0 . 1 . . . . . 104 GLN H . 50366 1 465 . 1 . 1 104 104 GLN C C 13 174.551 0 . 1 . . . . . 104 GLN C . 50366 1 466 . 1 . 1 104 104 GLN CA C 13 54.592 0 . 1 . . . . . 104 GLN CA . 50366 1 467 . 1 . 1 104 104 GLN CB C 13 32.667 0 . 1 . . . . . 104 GLN CB . 50366 1 468 . 1 . 1 104 104 GLN N N 15 114.96 0 . 1 . . . . . 104 GLN N . 50366 1 469 . 1 . 1 105 105 PHE H H 1 7.692 0 . 1 . . . . . 105 PHE H . 50366 1 470 . 1 . 1 105 105 PHE C C 13 172.706 0 . 1 . . . . . 105 PHE C . 50366 1 471 . 1 . 1 105 105 PHE CA C 13 57.144 0 . 1 . . . . . 105 PHE CA . 50366 1 472 . 1 . 1 105 105 PHE CB C 13 40.731 0 . 1 . . . . . 105 PHE CB . 50366 1 473 . 1 . 1 105 105 PHE N N 15 115.397 0 . 1 . . . . . 105 PHE N . 50366 1 474 . 1 . 1 106 106 HIS H H 1 9 0 . 1 . . . . . 106 HIS H . 50366 1 475 . 1 . 1 106 106 HIS C C 13 172.95 0 . 1 . . . . . 106 HIS C . 50366 1 476 . 1 . 1 106 106 HIS CA C 13 54.958 0 . 1 . . . . . 106 HIS CA . 50366 1 477 . 1 . 1 106 106 HIS CB C 13 32.726 0 . 1 . . . . . 106 HIS CB . 50366 1 478 . 1 . 1 106 106 HIS N N 15 120.062 0 . 1 . . . . . 106 HIS N . 50366 1 479 . 1 . 1 107 107 VAL H H 1 8.014 0 . 1 . . . . . 107 VAL H . 50366 1 480 . 1 . 1 107 107 VAL C C 13 174.819 0 . 1 . . . . . 107 VAL C . 50366 1 481 . 1 . 1 107 107 VAL CA C 13 60.51 0 . 1 . . . . . 107 VAL CA . 50366 1 482 . 1 . 1 107 107 VAL CB C 13 33.055 0 . 1 . . . . . 107 VAL CB . 50366 1 483 . 1 . 1 107 107 VAL N N 15 127.102 0 . 1 . . . . . 107 VAL N . 50366 1 484 . 1 . 1 108 108 TYR H H 1 8.421 0 . 1 . . . . . 108 TYR H . 50366 1 485 . 1 . 1 108 108 TYR C C 13 178.743 0 . 1 . . . . . 108 TYR C . 50366 1 486 . 1 . 1 108 108 TYR CA C 13 57.863 0 . 1 . . . . . 108 TYR CA . 50366 1 487 . 1 . 1 108 108 TYR CB C 13 40.801 0 . 1 . . . . . 108 TYR CB . 50366 1 488 . 1 . 1 108 108 TYR N N 15 131.136 0 . 1 . . . . . 108 TYR N . 50366 1 stop_ save_