data_11282 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11282 _Entry.Title ; Solution Structure of the UBA domain in Human Protein FAM100B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-08-09 _Entry.Accession_date 2010-08-09 _Entry.Last_release_date 2011-08-18 _Entry.Original_release_date 2011-08-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 C. Zhao . . . 11282 2 M. Sato . . . 11282 3 S. Koshiba . . . 11282 4 S. Watanabe . . . 11282 5 T. Harada . . . 11282 6 T. Kigawa . . . 11282 7 S. Yokoyama . . . 11282 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11282 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11282 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 234 11282 '15N chemical shifts' 63 11282 '1H chemical shifts' 373 11282 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-08-18 2010-08-09 original author . 11282 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2DZL 'BMRB Entry Tracking System' 11282 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11282 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of the UBA domain in Human Protein FAM100B' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Zhao . . . 11282 1 2 M. Sato . . . 11282 1 3 S. Koshiba . . . 11282 1 4 S. Watanabe . . . 11282 1 5 T. Harada . . . 11282 1 6 T. Kigawa . . . 11282 1 7 S. Yokoyama . . . 11282 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11282 _Assembly.ID 1 _Assembly.Name 'Protein FAM100B' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 'UBA-like domain, residues 8-66' 1 $entity_1 A . yes native no no . . . 11282 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 2dzl . . . . . . 11282 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11282 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'UBA-like domain, residues 8-66' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGMSVNMDELRHQVM INQFVLAAGCAADQAKQLLQ AAHWQFETALSTFFQETNIP NSHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _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 2015-11-26 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 no PDB 2DZL . "Solution Structure Of The Uba Domain In Human Protein Fam100b" . . . . . 100.00 66 100.00 100.00 1.04e-39 . . . . 11282 1 2 no GB AAH35511 . "Family with sequence similarity 100, member B [Homo sapiens]" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 3 no GB AAH60859 . "Family with sequence similarity 100, member B [Homo sapiens]" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 4 no GB ABW03765 . "family with sequence similarity 100, member B [synthetic construct]" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 5 no GB EAW89383 . "family with sequence similarity 100, member B [Homo sapiens]" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 6 no GB EHA99413 . "Protein FAM100B [Heterocephalus glaber]" . . . . . 87.88 164 98.28 98.28 9.22e-33 . . . . 11282 1 7 no REF NP_872371 . "UBA-like domain-containing protein 2 [Homo sapiens]" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 8 no REF XP_001151089 . "PREDICTED: UBA-like domain-containing protein 2 [Pan troglodytes]" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 9 no REF XP_002696214 . "PREDICTED: UBA-like domain-containing protein 2 isoform X2 [Bos taurus]" . . . . . 89.39 166 98.31 98.31 1.14e-33 . . . . 11282 1 10 no REF XP_003340352 . "PREDICTED: LOW QUALITY PROTEIN: UBA-like domain-containing protein 2 [Monodelphis domestica]" . . . . . 89.39 166 98.31 100.00 9.59e-34 . . . . 11282 1 11 no REF XP_003358005 . "PREDICTED: UBA-like domain-containing protein 2 isoform X2 [Sus scrofa]" . . . . . 89.39 166 100.00 100.00 2.12e-34 . . . . 11282 1 12 no SP Q8IYN6 . "RecName: Full=UBA-like domain-containing protein 2" . . . . . 89.39 164 100.00 100.00 1.60e-34 . . . . 11282 1 13 no TPG DAA18129 . "TPA: hypothetical protein BOS_19471 [Bos taurus]" . . . . . 89.39 166 98.31 98.31 1.14e-33 . . . . 11282 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'UBA-like domain, residues 8-66' . 11282 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 11282 1 2 . SER . 11282 1 3 . SER . 11282 1 4 . GLY . 11282 1 5 . SER . 11282 1 6 . SER . 11282 1 7 . GLY . 11282 1 8 . MET . 11282 1 9 . SER . 11282 1 10 . VAL . 11282 1 11 . ASN . 11282 1 12 . MET . 11282 1 13 . ASP . 11282 1 14 . GLU . 11282 1 15 . LEU . 11282 1 16 . ARG . 11282 1 17 . HIS . 11282 1 18 . GLN . 11282 1 19 . VAL . 11282 1 20 . MET . 11282 1 21 . ILE . 11282 1 22 . ASN . 11282 1 23 . GLN . 11282 1 24 . PHE . 11282 1 25 . VAL . 11282 1 26 . LEU . 11282 1 27 . ALA . 11282 1 28 . ALA . 11282 1 29 . GLY . 11282 1 30 . CYS . 11282 1 31 . ALA . 11282 1 32 . ALA . 11282 1 33 . ASP . 11282 1 34 . GLN . 11282 1 35 . ALA . 11282 1 36 . LYS . 11282 1 37 . GLN . 11282 1 38 . LEU . 11282 1 39 . LEU . 11282 1 40 . GLN . 11282 1 41 . ALA . 11282 1 42 . ALA . 11282 1 43 . HIS . 11282 1 44 . TRP . 11282 1 45 . GLN . 11282 1 46 . PHE . 11282 1 47 . GLU . 11282 1 48 . THR . 11282 1 49 . ALA . 11282 1 50 . LEU . 11282 1 51 . SER . 11282 1 52 . THR . 11282 1 53 . PHE . 11282 1 54 . PHE . 11282 1 55 . GLN . 11282 1 56 . GLU . 11282 1 57 . THR . 11282 1 58 . ASN . 11282 1 59 . ILE . 11282 1 60 . PRO . 11282 1 61 . ASN . 11282 1 62 . SER . 11282 1 63 . HIS . 11282 1 64 . HIS . 11282 1 65 . HIS . 11282 1 66 . HIS . 11282 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 11282 1 . SER 2 2 11282 1 . SER 3 3 11282 1 . GLY 4 4 11282 1 . SER 5 5 11282 1 . SER 6 6 11282 1 . GLY 7 7 11282 1 . MET 8 8 11282 1 . SER 9 9 11282 1 . VAL 10 10 11282 1 . ASN 11 11 11282 1 . MET 12 12 11282 1 . ASP 13 13 11282 1 . GLU 14 14 11282 1 . LEU 15 15 11282 1 . ARG 16 16 11282 1 . HIS 17 17 11282 1 . GLN 18 18 11282 1 . VAL 19 19 11282 1 . MET 20 20 11282 1 . ILE 21 21 11282 1 . ASN 22 22 11282 1 . GLN 23 23 11282 1 . PHE 24 24 11282 1 . VAL 25 25 11282 1 . LEU 26 26 11282 1 . ALA 27 27 11282 1 . ALA 28 28 11282 1 . GLY 29 29 11282 1 . CYS 30 30 11282 1 . ALA 31 31 11282 1 . ALA 32 32 11282 1 . ASP 33 33 11282 1 . GLN 34 34 11282 1 . ALA 35 35 11282 1 . LYS 36 36 11282 1 . GLN 37 37 11282 1 . LEU 38 38 11282 1 . LEU 39 39 11282 1 . GLN 40 40 11282 1 . ALA 41 41 11282 1 . ALA 42 42 11282 1 . HIS 43 43 11282 1 . TRP 44 44 11282 1 . GLN 45 45 11282 1 . PHE 46 46 11282 1 . GLU 47 47 11282 1 . THR 48 48 11282 1 . ALA 49 49 11282 1 . LEU 50 50 11282 1 . SER 51 51 11282 1 . THR 52 52 11282 1 . PHE 53 53 11282 1 . PHE 54 54 11282 1 . GLN 55 55 11282 1 . GLU 56 56 11282 1 . THR 57 57 11282 1 . ASN 58 58 11282 1 . ILE 59 59 11282 1 . PRO 60 60 11282 1 . ASN 61 61 11282 1 . SER 62 62 11282 1 . HIS 63 63 11282 1 . HIS 64 64 11282 1 . HIS 65 65 11282 1 . HIS 66 66 11282 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11282 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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 . . . . . . . . . . . . . . . . . . . . . 11282 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 11282 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P060417-11 . . . . . . 11282 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11282 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.43mM UBA-like domain U-15N, {13C;} 20mM d-Tris-HCl(pH {7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 10% D2O, 90% H2O ; _Sample.Aggregate_sample_number . _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 'UBA-like domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.43 . . mM . . . . 11282 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11282 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11282 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11282 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11282 1 6 H2O . . . . . . solvent 90 . . % . . . . 11282 1 7 D2O . . . . . . solvent 10 . . % . . . . 11282 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 11282 _Sample_condition_list.ID 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' 120 0.1 mM 11282 1 pH 7.0 0.05 pH 11282 1 pressure 1 0.001 atm 11282 1 temperature 296.0 0.1 K 11282 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11282 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 11282 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11282 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11282 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20031121 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 11282 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11282 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11282 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B. A.' . . 11282 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11282 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11282 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9748 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 11282 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11282 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11282 _Software.ID 5 _Software.Name CYANA _Software.Version 2.0.17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 11282 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11282 5 'structure solution' 11282 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11282 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11282 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AVANCE . 800 . . . 11282 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11282 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11282 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11282 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 11282 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 11282 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11282 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11282 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11282 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11282 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11282 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XWINNMR . . 11282 1 2 $NMRPipe . . 11282 1 3 $NMRView . . 11282 1 4 $Kujira . . 11282 1 5 $CYANA . . 11282 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 9 9 SER HA H 1 4.465 0.030 . 1 . . . . 9 SER HA . 11282 1 2 . 1 1 9 9 SER HB2 H 1 3.853 0.030 . 2 . . . . 9 SER HB2 . 11282 1 3 . 1 1 9 9 SER C C 13 174.474 0.300 . 1 . . . . 9 SER C . 11282 1 4 . 1 1 9 9 SER CA C 13 58.399 0.300 . 1 . . . . 9 SER CA . 11282 1 5 . 1 1 9 9 SER CB C 13 63.549 0.300 . 1 . . . . 9 SER CB . 11282 1 6 . 1 1 10 10 VAL H H 1 8.121 0.030 . 1 . . . . 10 VAL H . 11282 1 7 . 1 1 10 10 VAL HA H 1 4.088 0.030 . 1 . . . . 10 VAL HA . 11282 1 8 . 1 1 10 10 VAL HB H 1 2.042 0.030 . 1 . . . . 10 VAL HB . 11282 1 9 . 1 1 10 10 VAL HG11 H 1 0.896 0.030 . 1 . . . . 10 VAL HG1 . 11282 1 10 . 1 1 10 10 VAL HG12 H 1 0.896 0.030 . 1 . . . . 10 VAL HG1 . 11282 1 11 . 1 1 10 10 VAL HG13 H 1 0.896 0.030 . 1 . . . . 10 VAL HG1 . 11282 1 12 . 1 1 10 10 VAL C C 13 175.646 0.300 . 1 . . . . 10 VAL C . 11282 1 13 . 1 1 10 10 VAL CA C 13 62.304 0.300 . 1 . . . . 10 VAL CA . 11282 1 14 . 1 1 10 10 VAL CB C 13 32.880 0.300 . 1 . . . . 10 VAL CB . 11282 1 15 . 1 1 10 10 VAL CG1 C 13 20.997 0.300 . 2 . . . . 10 VAL CG1 . 11282 1 16 . 1 1 10 10 VAL N N 15 121.426 0.300 . 1 . . . . 10 VAL N . 11282 1 17 . 1 1 11 11 ASN H H 1 8.475 0.030 . 1 . . . . 11 ASN H . 11282 1 18 . 1 1 11 11 ASN HA H 1 4.677 0.030 . 1 . . . . 11 ASN HA . 11282 1 19 . 1 1 11 11 ASN HB2 H 1 2.770 0.030 . 2 . . . . 11 ASN HB2 . 11282 1 20 . 1 1 11 11 ASN HB3 H 1 2.874 0.030 . 2 . . . . 11 ASN HB3 . 11282 1 21 . 1 1 11 11 ASN HD21 H 1 7.638 0.030 . 2 . . . . 11 ASN HD21 . 11282 1 22 . 1 1 11 11 ASN HD22 H 1 6.995 0.030 . 2 . . . . 11 ASN HD22 . 11282 1 23 . 1 1 11 11 ASN C C 13 175.738 0.300 . 1 . . . . 11 ASN C . 11282 1 24 . 1 1 11 11 ASN CA C 13 53.157 0.300 . 1 . . . . 11 ASN CA . 11282 1 25 . 1 1 11 11 ASN CB C 13 38.614 0.300 . 1 . . . . 11 ASN CB . 11282 1 26 . 1 1 11 11 ASN N N 15 122.398 0.300 . 1 . . . . 11 ASN N . 11282 1 27 . 1 1 11 11 ASN ND2 N 15 113.003 0.300 . 1 . . . . 11 ASN ND2 . 11282 1 28 . 1 1 12 12 MET H H 1 8.501 0.030 . 1 . . . . 12 MET H . 11282 1 29 . 1 1 12 12 MET HA H 1 4.298 0.030 . 1 . . . . 12 MET HA . 11282 1 30 . 1 1 12 12 MET HB2 H 1 2.020 0.030 . 1 . . . . 12 MET HB2 . 11282 1 31 . 1 1 12 12 MET HB3 H 1 2.020 0.030 . 1 . . . . 12 MET HB3 . 11282 1 32 . 1 1 12 12 MET HE1 H 1 2.062 0.030 . 1 . . . . 12 MET HE . 11282 1 33 . 1 1 12 12 MET HE2 H 1 2.062 0.030 . 1 . . . . 12 MET HE . 11282 1 34 . 1 1 12 12 MET HE3 H 1 2.062 0.030 . 1 . . . . 12 MET HE . 11282 1 35 . 1 1 12 12 MET HG2 H 1 2.616 0.030 . 2 . . . . 12 MET HG2 . 11282 1 36 . 1 1 12 12 MET HG3 H 1 2.520 0.030 . 2 . . . . 12 MET HG3 . 11282 1 37 . 1 1 12 12 MET C C 13 177.246 0.300 . 1 . . . . 12 MET C . 11282 1 38 . 1 1 12 12 MET CA C 13 56.717 0.300 . 1 . . . . 12 MET CA . 11282 1 39 . 1 1 12 12 MET CB C 13 32.151 0.300 . 1 . . . . 12 MET CB . 11282 1 40 . 1 1 12 12 MET CE C 13 16.988 0.300 . 1 . . . . 12 MET CE . 11282 1 41 . 1 1 12 12 MET CG C 13 32.151 0.300 . 1 . . . . 12 MET CG . 11282 1 42 . 1 1 12 12 MET N N 15 122.212 0.300 . 1 . . . . 12 MET N . 11282 1 43 . 1 1 13 13 ASP H H 1 8.135 0.030 . 1 . . . . 13 ASP H . 11282 1 44 . 1 1 13 13 ASP HA H 1 4.231 0.030 . 1 . . . . 13 ASP HA . 11282 1 45 . 1 1 13 13 ASP HB2 H 1 2.198 0.030 . 2 . . . . 13 ASP HB2 . 11282 1 46 . 1 1 13 13 ASP HB3 H 1 2.493 0.030 . 2 . . . . 13 ASP HB3 . 11282 1 47 . 1 1 13 13 ASP C C 13 176.982 0.300 . 1 . . . . 13 ASP C . 11282 1 48 . 1 1 13 13 ASP CA C 13 56.203 0.300 . 1 . . . . 13 ASP CA . 11282 1 49 . 1 1 13 13 ASP CB C 13 40.532 0.300 . 1 . . . . 13 ASP CB . 11282 1 50 . 1 1 13 13 ASP N N 15 120.483 0.300 . 1 . . . . 13 ASP N . 11282 1 51 . 1 1 14 14 GLU H H 1 7.878 0.030 . 1 . . . . 14 GLU H . 11282 1 52 . 1 1 14 14 GLU HA H 1 3.757 0.030 . 1 . . . . 14 GLU HA . 11282 1 53 . 1 1 14 14 GLU HB2 H 1 1.924 0.030 . 1 . . . . 14 GLU HB2 . 11282 1 54 . 1 1 14 14 GLU HB3 H 1 1.924 0.030 . 1 . . . . 14 GLU HB3 . 11282 1 55 . 1 1 14 14 GLU HG2 H 1 2.211 0.030 . 1 . . . . 14 GLU HG2 . 11282 1 56 . 1 1 14 14 GLU HG3 H 1 2.211 0.030 . 1 . . . . 14 GLU HG3 . 11282 1 57 . 1 1 14 14 GLU C C 13 178.737 0.300 . 1 . . . . 14 GLU C . 11282 1 58 . 1 1 14 14 GLU CA C 13 58.666 0.300 . 1 . . . . 14 GLU CA . 11282 1 59 . 1 1 14 14 GLU CB C 13 29.386 0.300 . 1 . . . . 14 GLU CB . 11282 1 60 . 1 1 14 14 GLU CG C 13 36.371 0.300 . 1 . . . . 14 GLU CG . 11282 1 61 . 1 1 14 14 GLU N N 15 119.427 0.300 . 1 . . . . 14 GLU N . 11282 1 62 . 1 1 15 15 LEU H H 1 7.830 0.030 . 1 . . . . 15 LEU H . 11282 1 63 . 1 1 15 15 LEU HA H 1 4.086 0.030 . 1 . . . . 15 LEU HA . 11282 1 64 . 1 1 15 15 LEU HB2 H 1 1.677 0.030 . 2 . . . . 15 LEU HB2 . 11282 1 65 . 1 1 15 15 LEU HB3 H 1 1.629 0.030 . 2 . . . . 15 LEU HB3 . 11282 1 66 . 1 1 15 15 LEU HD11 H 1 0.892 0.030 . 1 . . . . 15 LEU HD1 . 11282 1 67 . 1 1 15 15 LEU HD12 H 1 0.892 0.030 . 1 . . . . 15 LEU HD1 . 11282 1 68 . 1 1 15 15 LEU HD13 H 1 0.892 0.030 . 1 . . . . 15 LEU HD1 . 11282 1 69 . 1 1 15 15 LEU HD21 H 1 0.844 0.030 . 1 . . . . 15 LEU HD2 . 11282 1 70 . 1 1 15 15 LEU HD22 H 1 0.844 0.030 . 1 . . . . 15 LEU HD2 . 11282 1 71 . 1 1 15 15 LEU HD23 H 1 0.844 0.030 . 1 . . . . 15 LEU HD2 . 11282 1 72 . 1 1 15 15 LEU C C 13 179.041 0.300 . 1 . . . . 15 LEU C . 11282 1 73 . 1 1 15 15 LEU CA C 13 57.935 0.300 . 1 . . . . 15 LEU CA . 11282 1 74 . 1 1 15 15 LEU CB C 13 41.417 0.300 . 1 . . . . 15 LEU CB . 11282 1 75 . 1 1 15 15 LEU CD1 C 13 24.649 0.300 . 2 . . . . 15 LEU CD1 . 11282 1 76 . 1 1 15 15 LEU CD2 C 13 23.946 0.300 . 2 . . . . 15 LEU CD2 . 11282 1 77 . 1 1 15 15 LEU N N 15 120.839 0.300 . 1 . . . . 15 LEU N . 11282 1 78 . 1 1 16 16 ARG H H 1 7.902 0.030 . 1 . . . . 16 ARG H . 11282 1 79 . 1 1 16 16 ARG HA H 1 3.981 0.030 . 1 . . . . 16 ARG HA . 11282 1 80 . 1 1 16 16 ARG HB2 H 1 1.799 0.030 . 2 . . . . 16 ARG HB2 . 11282 1 81 . 1 1 16 16 ARG HB3 H 1 1.765 0.030 . 2 . . . . 16 ARG HB3 . 11282 1 82 . 1 1 16 16 ARG HD2 H 1 3.191 0.030 . 1 . . . . 16 ARG HD2 . 11282 1 83 . 1 1 16 16 ARG HD3 H 1 3.191 0.030 . 1 . . . . 16 ARG HD3 . 11282 1 84 . 1 1 16 16 ARG HG2 H 1 1.675 0.030 . 2 . . . . 16 ARG HG2 . 11282 1 85 . 1 1 16 16 ARG HG3 H 1 1.543 0.030 . 2 . . . . 16 ARG HG3 . 11282 1 86 . 1 1 16 16 ARG C C 13 179.490 0.300 . 1 . . . . 16 ARG C . 11282 1 87 . 1 1 16 16 ARG CA C 13 59.059 0.300 . 1 . . . . 16 ARG CA . 11282 1 88 . 1 1 16 16 ARG CB C 13 29.701 0.300 . 1 . . . . 16 ARG CB . 11282 1 89 . 1 1 16 16 ARG CD C 13 43.283 0.300 . 1 . . . . 16 ARG CD . 11282 1 90 . 1 1 16 16 ARG CG C 13 28.069 0.300 . 1 . . . . 16 ARG CG . 11282 1 91 . 1 1 16 16 ARG N N 15 118.472 0.300 . 1 . . . . 16 ARG N . 11282 1 92 . 1 1 17 17 HIS H H 1 7.977 0.030 . 1 . . . . 17 HIS H . 11282 1 93 . 1 1 17 17 HIS HA H 1 4.223 0.030 . 1 . . . . 17 HIS HA . 11282 1 94 . 1 1 17 17 HIS HB2 H 1 2.906 0.030 . 2 . . . . 17 HIS HB2 . 11282 1 95 . 1 1 17 17 HIS HB3 H 1 2.583 0.030 . 2 . . . . 17 HIS HB3 . 11282 1 96 . 1 1 17 17 HIS HD2 H 1 5.913 0.030 . 1 . . . . 17 HIS HD2 . 11282 1 97 . 1 1 17 17 HIS HE1 H 1 7.009 0.030 . 1 . . . . 17 HIS HE1 . 11282 1 98 . 1 1 17 17 HIS C C 13 176.723 0.300 . 1 . . . . 17 HIS C . 11282 1 99 . 1 1 17 17 HIS CA C 13 57.201 0.300 . 1 . . . . 17 HIS CA . 11282 1 100 . 1 1 17 17 HIS CB C 13 28.975 0.300 . 1 . . . . 17 HIS CB . 11282 1 101 . 1 1 17 17 HIS CD2 C 13 116.886 0.300 . 1 . . . . 17 HIS CD2 . 11282 1 102 . 1 1 17 17 HIS CE1 C 13 133.129 0.300 . 1 . . . . 17 HIS CE1 . 11282 1 103 . 1 1 17 17 HIS N N 15 117.998 0.300 . 1 . . . . 17 HIS N . 11282 1 104 . 1 1 18 18 GLN H H 1 8.084 0.030 . 1 . . . . 18 GLN H . 11282 1 105 . 1 1 18 18 GLN HA H 1 4.013 0.030 . 1 . . . . 18 GLN HA . 11282 1 106 . 1 1 18 18 GLN HB2 H 1 2.231 0.030 . 2 . . . . 18 GLN HB2 . 11282 1 107 . 1 1 18 18 GLN HB3 H 1 2.279 0.030 . 2 . . . . 18 GLN HB3 . 11282 1 108 . 1 1 18 18 GLN HE21 H 1 7.434 0.030 . 2 . . . . 18 GLN HE21 . 11282 1 109 . 1 1 18 18 GLN HE22 H 1 6.943 0.030 . 2 . . . . 18 GLN HE22 . 11282 1 110 . 1 1 18 18 GLN HG2 H 1 2.472 0.030 . 1 . . . . 18 GLN HG2 . 11282 1 111 . 1 1 18 18 GLN HG3 H 1 2.472 0.030 . 1 . . . . 18 GLN HG3 . 11282 1 112 . 1 1 18 18 GLN C C 13 178.578 0.300 . 1 . . . . 18 GLN C . 11282 1 113 . 1 1 18 18 GLN CA C 13 59.228 0.300 . 1 . . . . 18 GLN CA . 11282 1 114 . 1 1 18 18 GLN CB C 13 28.414 0.300 . 1 . . . . 18 GLN CB . 11282 1 115 . 1 1 18 18 GLN CG C 13 34.863 0.300 . 1 . . . . 18 GLN CG . 11282 1 116 . 1 1 18 18 GLN N N 15 119.116 0.300 . 1 . . . . 18 GLN N . 11282 1 117 . 1 1 18 18 GLN NE2 N 15 111.556 0.300 . 1 . . . . 18 GLN NE2 . 11282 1 118 . 1 1 19 19 VAL H H 1 8.033 0.030 . 1 . . . . 19 VAL H . 11282 1 119 . 1 1 19 19 VAL HA H 1 3.759 0.030 . 1 . . . . 19 VAL HA . 11282 1 120 . 1 1 19 19 VAL HB H 1 2.181 0.030 . 1 . . . . 19 VAL HB . 11282 1 121 . 1 1 19 19 VAL HG11 H 1 0.946 0.030 . 1 . . . . 19 VAL HG1 . 11282 1 122 . 1 1 19 19 VAL HG12 H 1 0.946 0.030 . 1 . . . . 19 VAL HG1 . 11282 1 123 . 1 1 19 19 VAL HG13 H 1 0.946 0.030 . 1 . . . . 19 VAL HG1 . 11282 1 124 . 1 1 19 19 VAL HG21 H 1 1.085 0.030 . 1 . . . . 19 VAL HG2 . 11282 1 125 . 1 1 19 19 VAL HG22 H 1 1.085 0.030 . 1 . . . . 19 VAL HG2 . 11282 1 126 . 1 1 19 19 VAL HG23 H 1 1.085 0.030 . 1 . . . . 19 VAL HG2 . 11282 1 127 . 1 1 19 19 VAL C C 13 178.615 0.300 . 1 . . . . 19 VAL C . 11282 1 128 . 1 1 19 19 VAL CA C 13 66.726 0.300 . 1 . . . . 19 VAL CA . 11282 1 129 . 1 1 19 19 VAL CB C 13 31.893 0.300 . 1 . . . . 19 VAL CB . 11282 1 130 . 1 1 19 19 VAL CG1 C 13 20.997 0.300 . 2 . . . . 19 VAL CG1 . 11282 1 131 . 1 1 19 19 VAL CG2 C 13 22.806 0.300 . 2 . . . . 19 VAL CG2 . 11282 1 132 . 1 1 19 19 VAL N N 15 119.510 0.300 . 1 . . . . 19 VAL N . 11282 1 133 . 1 1 20 20 MET H H 1 7.932 0.030 . 1 . . . . 20 MET H . 11282 1 134 . 1 1 20 20 MET HA H 1 4.235 0.030 . 1 . . . . 20 MET HA . 11282 1 135 . 1 1 20 20 MET HB2 H 1 2.705 0.030 . 2 . . . . 20 MET HB2 . 11282 1 136 . 1 1 20 20 MET HB3 H 1 2.410 0.030 . 2 . . . . 20 MET HB3 . 11282 1 137 . 1 1 20 20 MET HE1 H 1 2.492 0.030 . 1 . . . . 20 MET HE . 11282 1 138 . 1 1 20 20 MET HE2 H 1 2.492 0.030 . 1 . . . . 20 MET HE . 11282 1 139 . 1 1 20 20 MET HE3 H 1 2.492 0.030 . 1 . . . . 20 MET HE . 11282 1 140 . 1 1 20 20 MET HG2 H 1 2.759 0.030 . 2 . . . . 20 MET HG2 . 11282 1 141 . 1 1 20 20 MET HG3 H 1 3.023 0.030 . 2 . . . . 20 MET HG3 . 11282 1 142 . 1 1 20 20 MET C C 13 178.721 0.300 . 1 . . . . 20 MET C . 11282 1 143 . 1 1 20 20 MET CA C 13 60.337 0.300 . 1 . . . . 20 MET CA . 11282 1 144 . 1 1 20 20 MET CB C 13 34.401 0.300 . 1 . . . . 20 MET CB . 11282 1 145 . 1 1 20 20 MET CE C 13 17.959 0.300 . 1 . . . . 20 MET CE . 11282 1 146 . 1 1 20 20 MET CG C 13 33.661 0.300 . 1 . . . . 20 MET CG . 11282 1 147 . 1 1 20 20 MET N N 15 119.423 0.300 . 1 . . . . 20 MET N . 11282 1 148 . 1 1 21 21 ILE H H 1 8.656 0.030 . 1 . . . . 21 ILE H . 11282 1 149 . 1 1 21 21 ILE HA H 1 3.454 0.030 . 1 . . . . 21 ILE HA . 11282 1 150 . 1 1 21 21 ILE HB H 1 2.052 0.030 . 1 . . . . 21 ILE HB . 11282 1 151 . 1 1 21 21 ILE HD11 H 1 1.070 0.030 . 1 . . . . 21 ILE HD1 . 11282 1 152 . 1 1 21 21 ILE HD12 H 1 1.070 0.030 . 1 . . . . 21 ILE HD1 . 11282 1 153 . 1 1 21 21 ILE HD13 H 1 1.070 0.030 . 1 . . . . 21 ILE HD1 . 11282 1 154 . 1 1 21 21 ILE HG12 H 1 2.211 0.030 . 2 . . . . 21 ILE HG12 . 11282 1 155 . 1 1 21 21 ILE HG13 H 1 0.723 0.030 . 2 . . . . 21 ILE HG13 . 11282 1 156 . 1 1 21 21 ILE HG21 H 1 1.000 0.030 . 1 . . . . 21 ILE HG2 . 11282 1 157 . 1 1 21 21 ILE HG22 H 1 1.000 0.030 . 1 . . . . 21 ILE HG2 . 11282 1 158 . 1 1 21 21 ILE HG23 H 1 1.000 0.030 . 1 . . . . 21 ILE HG2 . 11282 1 159 . 1 1 21 21 ILE C C 13 177.394 0.300 . 1 . . . . 21 ILE C . 11282 1 160 . 1 1 21 21 ILE CA C 13 66.489 0.300 . 1 . . . . 21 ILE CA . 11282 1 161 . 1 1 21 21 ILE CB C 13 38.517 0.300 . 1 . . . . 21 ILE CB . 11282 1 162 . 1 1 21 21 ILE CD1 C 13 14.830 0.300 . 1 . . . . 21 ILE CD1 . 11282 1 163 . 1 1 21 21 ILE CG1 C 13 31.030 0.300 . 1 . . . . 21 ILE CG1 . 11282 1 164 . 1 1 21 21 ILE CG2 C 13 17.461 0.300 . 1 . . . . 21 ILE CG2 . 11282 1 165 . 1 1 21 21 ILE N N 15 120.496 0.300 . 1 . . . . 21 ILE N . 11282 1 166 . 1 1 22 22 ASN H H 1 8.091 0.030 . 1 . . . . 22 ASN H . 11282 1 167 . 1 1 22 22 ASN HA H 1 4.445 0.030 . 1 . . . . 22 ASN HA . 11282 1 168 . 1 1 22 22 ASN HB2 H 1 3.049 0.030 . 2 . . . . 22 ASN HB2 . 11282 1 169 . 1 1 22 22 ASN HB3 H 1 2.885 0.030 . 2 . . . . 22 ASN HB3 . 11282 1 170 . 1 1 22 22 ASN HD21 H 1 7.675 0.030 . 2 . . . . 22 ASN HD21 . 11282 1 171 . 1 1 22 22 ASN HD22 H 1 6.995 0.030 . 2 . . . . 22 ASN HD22 . 11282 1 172 . 1 1 22 22 ASN C C 13 178.660 0.300 . 1 . . . . 22 ASN C . 11282 1 173 . 1 1 22 22 ASN CA C 13 56.410 0.300 . 1 . . . . 22 ASN CA . 11282 1 174 . 1 1 22 22 ASN CB C 13 37.871 0.300 . 1 . . . . 22 ASN CB . 11282 1 175 . 1 1 22 22 ASN N N 15 117.760 0.300 . 1 . . . . 22 ASN N . 11282 1 176 . 1 1 22 22 ASN ND2 N 15 111.842 0.300 . 1 . . . . 22 ASN ND2 . 11282 1 177 . 1 1 23 23 GLN H H 1 8.597 0.030 . 1 . . . . 23 GLN H . 11282 1 178 . 1 1 23 23 GLN HA H 1 4.089 0.030 . 1 . . . . 23 GLN HA . 11282 1 179 . 1 1 23 23 GLN HB2 H 1 2.347 0.030 . 2 . . . . 23 GLN HB2 . 11282 1 180 . 1 1 23 23 GLN HB3 H 1 2.060 0.030 . 2 . . . . 23 GLN HB3 . 11282 1 181 . 1 1 23 23 GLN HE21 H 1 6.557 0.030 . 2 . . . . 23 GLN HE21 . 11282 1 182 . 1 1 23 23 GLN HE22 H 1 7.052 0.030 . 2 . . . . 23 GLN HE22 . 11282 1 183 . 1 1 23 23 GLN HG2 H 1 2.546 0.030 . 1 . . . . 23 GLN HG2 . 11282 1 184 . 1 1 23 23 GLN HG3 H 1 2.546 0.030 . 1 . . . . 23 GLN HG3 . 11282 1 185 . 1 1 23 23 GLN C C 13 178.820 0.300 . 1 . . . . 23 GLN C . 11282 1 186 . 1 1 23 23 GLN CA C 13 58.811 0.300 . 1 . . . . 23 GLN CA . 11282 1 187 . 1 1 23 23 GLN CB C 13 28.869 0.300 . 1 . . . . 23 GLN CB . 11282 1 188 . 1 1 23 23 GLN CG C 13 34.072 0.300 . 1 . . . . 23 GLN CG . 11282 1 189 . 1 1 23 23 GLN N N 15 119.118 0.300 . 1 . . . . 23 GLN N . 11282 1 190 . 1 1 23 23 GLN NE2 N 15 110.634 0.300 . 1 . . . . 23 GLN NE2 . 11282 1 191 . 1 1 24 24 PHE H H 1 9.102 0.030 . 1 . . . . 24 PHE H . 11282 1 192 . 1 1 24 24 PHE HA H 1 3.970 0.030 . 1 . . . . 24 PHE HA . 11282 1 193 . 1 1 24 24 PHE HB2 H 1 3.296 0.030 . 1 . . . . 24 PHE HB2 . 11282 1 194 . 1 1 24 24 PHE HB3 H 1 3.296 0.030 . 1 . . . . 24 PHE HB3 . 11282 1 195 . 1 1 24 24 PHE HD1 H 1 6.470 0.030 . 1 . . . . 24 PHE HD1 . 11282 1 196 . 1 1 24 24 PHE HD2 H 1 6.470 0.030 . 1 . . . . 24 PHE HD2 . 11282 1 197 . 1 1 24 24 PHE HE1 H 1 6.545 0.030 . 1 . . . . 24 PHE HE1 . 11282 1 198 . 1 1 24 24 PHE HE2 H 1 6.545 0.030 . 1 . . . . 24 PHE HE2 . 11282 1 199 . 1 1 24 24 PHE HZ H 1 6.679 0.030 . 1 . . . . 24 PHE HZ . 11282 1 200 . 1 1 24 24 PHE C C 13 177.164 0.300 . 1 . . . . 24 PHE C . 11282 1 201 . 1 1 24 24 PHE CA C 13 62.052 0.300 . 1 . . . . 24 PHE CA . 11282 1 202 . 1 1 24 24 PHE CB C 13 40.202 0.300 . 1 . . . . 24 PHE CB . 11282 1 203 . 1 1 24 24 PHE CD1 C 13 131.368 0.300 . 1 . . . . 24 PHE CD1 . 11282 1 204 . 1 1 24 24 PHE CD2 C 13 131.368 0.300 . 1 . . . . 24 PHE CD2 . 11282 1 205 . 1 1 24 24 PHE CE1 C 13 130.657 0.300 . 1 . . . . 24 PHE CE1 . 11282 1 206 . 1 1 24 24 PHE CE2 C 13 130.657 0.300 . 1 . . . . 24 PHE CE2 . 11282 1 207 . 1 1 24 24 PHE CZ C 13 128.779 0.300 . 1 . . . . 24 PHE CZ . 11282 1 208 . 1 1 24 24 PHE N N 15 124.697 0.300 . 1 . . . . 24 PHE N . 11282 1 209 . 1 1 25 25 VAL H H 1 8.745 0.030 . 1 . . . . 25 VAL H . 11282 1 210 . 1 1 25 25 VAL HA H 1 3.700 0.030 . 1 . . . . 25 VAL HA . 11282 1 211 . 1 1 25 25 VAL HB H 1 2.314 0.030 . 1 . . . . 25 VAL HB . 11282 1 212 . 1 1 25 25 VAL HG11 H 1 1.041 0.030 . 1 . . . . 25 VAL HG1 . 11282 1 213 . 1 1 25 25 VAL HG12 H 1 1.041 0.030 . 1 . . . . 25 VAL HG1 . 11282 1 214 . 1 1 25 25 VAL HG13 H 1 1.041 0.030 . 1 . . . . 25 VAL HG1 . 11282 1 215 . 1 1 25 25 VAL HG21 H 1 1.070 0.030 . 1 . . . . 25 VAL HG2 . 11282 1 216 . 1 1 25 25 VAL HG22 H 1 1.070 0.030 . 1 . . . . 25 VAL HG2 . 11282 1 217 . 1 1 25 25 VAL HG23 H 1 1.070 0.030 . 1 . . . . 25 VAL HG2 . 11282 1 218 . 1 1 25 25 VAL C C 13 179.882 0.300 . 1 . . . . 25 VAL C . 11282 1 219 . 1 1 25 25 VAL CA C 13 66.916 0.300 . 1 . . . . 25 VAL CA . 11282 1 220 . 1 1 25 25 VAL CB C 13 32.198 0.300 . 1 . . . . 25 VAL CB . 11282 1 221 . 1 1 25 25 VAL CG1 C 13 20.751 0.300 . 2 . . . . 25 VAL CG1 . 11282 1 222 . 1 1 25 25 VAL CG2 C 13 22.395 0.300 . 2 . . . . 25 VAL CG2 . 11282 1 223 . 1 1 25 25 VAL N N 15 119.322 0.300 . 1 . . . . 25 VAL N . 11282 1 224 . 1 1 26 26 LEU H H 1 7.480 0.030 . 1 . . . . 26 LEU H . 11282 1 225 . 1 1 26 26 LEU HA H 1 4.110 0.030 . 1 . . . . 26 LEU HA . 11282 1 226 . 1 1 26 26 LEU HB2 H 1 1.820 0.030 . 2 . . . . 26 LEU HB2 . 11282 1 227 . 1 1 26 26 LEU HB3 H 1 1.630 0.030 . 2 . . . . 26 LEU HB3 . 11282 1 228 . 1 1 26 26 LEU HD11 H 1 0.920 0.030 . 1 . . . . 26 LEU HD1 . 11282 1 229 . 1 1 26 26 LEU HD12 H 1 0.920 0.030 . 1 . . . . 26 LEU HD1 . 11282 1 230 . 1 1 26 26 LEU HD13 H 1 0.920 0.030 . 1 . . . . 26 LEU HD1 . 11282 1 231 . 1 1 26 26 LEU HD21 H 1 0.919 0.030 . 1 . . . . 26 LEU HD2 . 11282 1 232 . 1 1 26 26 LEU HD22 H 1 0.919 0.030 . 1 . . . . 26 LEU HD2 . 11282 1 233 . 1 1 26 26 LEU HD23 H 1 0.919 0.030 . 1 . . . . 26 LEU HD2 . 11282 1 234 . 1 1 26 26 LEU HG H 1 1.762 0.030 . 1 . . . . 26 LEU HG . 11282 1 235 . 1 1 26 26 LEU C C 13 178.556 0.300 . 1 . . . . 26 LEU C . 11282 1 236 . 1 1 26 26 LEU CA C 13 57.655 0.300 . 1 . . . . 26 LEU CA . 11282 1 237 . 1 1 26 26 LEU CB C 13 42.186 0.300 . 1 . . . . 26 LEU CB . 11282 1 238 . 1 1 26 26 LEU CD1 C 13 24.944 0.300 . 2 . . . . 26 LEU CD1 . 11282 1 239 . 1 1 26 26 LEU CD2 C 13 23.629 0.300 . 2 . . . . 26 LEU CD2 . 11282 1 240 . 1 1 26 26 LEU CG C 13 27.165 0.300 . 1 . . . . 26 LEU CG . 11282 1 241 . 1 1 26 26 LEU N N 15 118.825 0.300 . 1 . . . . 26 LEU N . 11282 1 242 . 1 1 27 27 ALA H H 1 7.804 0.030 . 1 . . . . 27 ALA H . 11282 1 243 . 1 1 27 27 ALA HA H 1 4.202 0.030 . 1 . . . . 27 ALA HA . 11282 1 244 . 1 1 27 27 ALA HB1 H 1 1.439 0.030 . 1 . . . . 27 ALA HB . 11282 1 245 . 1 1 27 27 ALA HB2 H 1 1.439 0.030 . 1 . . . . 27 ALA HB . 11282 1 246 . 1 1 27 27 ALA HB3 H 1 1.439 0.030 . 1 . . . . 27 ALA HB . 11282 1 247 . 1 1 27 27 ALA C C 13 178.862 0.300 . 1 . . . . 27 ALA C . 11282 1 248 . 1 1 27 27 ALA CA C 13 54.362 0.300 . 1 . . . . 27 ALA CA . 11282 1 249 . 1 1 27 27 ALA CB C 13 19.707 0.300 . 1 . . . . 27 ALA CB . 11282 1 250 . 1 1 27 27 ALA N N 15 120.342 0.300 . 1 . . . . 27 ALA N . 11282 1 251 . 1 1 28 28 ALA H H 1 8.690 0.030 . 1 . . . . 28 ALA H . 11282 1 252 . 1 1 28 28 ALA HA H 1 4.079 0.030 . 1 . . . . 28 ALA HA . 11282 1 253 . 1 1 28 28 ALA HB1 H 1 0.169 0.030 . 1 . . . . 28 ALA HB . 11282 1 254 . 1 1 28 28 ALA HB2 H 1 0.169 0.030 . 1 . . . . 28 ALA HB . 11282 1 255 . 1 1 28 28 ALA HB3 H 1 0.169 0.030 . 1 . . . . 28 ALA HB . 11282 1 256 . 1 1 28 28 ALA C C 13 178.399 0.300 . 1 . . . . 28 ALA C . 11282 1 257 . 1 1 28 28 ALA CA C 13 52.743 0.300 . 1 . . . . 28 ALA CA . 11282 1 258 . 1 1 28 28 ALA CB C 13 20.387 0.300 . 1 . . . . 28 ALA CB . 11282 1 259 . 1 1 28 28 ALA N N 15 117.669 0.300 . 1 . . . . 28 ALA N . 11282 1 260 . 1 1 29 29 GLY H H 1 8.064 0.030 . 1 . . . . 29 GLY H . 11282 1 261 . 1 1 29 29 GLY HA2 H 1 3.907 0.030 . 2 . . . . 29 GLY HA2 . 11282 1 262 . 1 1 29 29 GLY HA3 H 1 4.023 0.030 . 2 . . . . 29 GLY HA3 . 11282 1 263 . 1 1 29 29 GLY C C 13 174.050 0.300 . 1 . . . . 29 GLY C . 11282 1 264 . 1 1 29 29 GLY CA C 13 46.021 0.300 . 1 . . . . 29 GLY CA . 11282 1 265 . 1 1 29 29 GLY N N 15 105.299 0.300 . 1 . . . . 29 GLY N . 11282 1 266 . 1 1 30 30 CYS H H 1 6.831 0.030 . 1 . . . . 30 CYS H . 11282 1 267 . 1 1 30 30 CYS HA H 1 4.980 0.030 . 1 . . . . 30 CYS HA . 11282 1 268 . 1 1 30 30 CYS HB2 H 1 3.526 0.030 . 2 . . . . 30 CYS HB2 . 11282 1 269 . 1 1 30 30 CYS HB3 H 1 2.330 0.030 . 2 . . . . 30 CYS HB3 . 11282 1 270 . 1 1 30 30 CYS C C 13 171.840 0.300 . 1 . . . . 30 CYS C . 11282 1 271 . 1 1 30 30 CYS CA C 13 54.241 0.300 . 1 . . . . 30 CYS CA . 11282 1 272 . 1 1 30 30 CYS CB C 13 31.232 0.300 . 1 . . . . 30 CYS CB . 11282 1 273 . 1 1 30 30 CYS N N 15 113.133 0.300 . 1 . . . . 30 CYS N . 11282 1 274 . 1 1 31 31 ALA H H 1 8.425 0.030 . 1 . . . . 31 ALA H . 11282 1 275 . 1 1 31 31 ALA HA H 1 4.521 0.030 . 1 . . . . 31 ALA HA . 11282 1 276 . 1 1 31 31 ALA HB1 H 1 1.609 0.030 . 1 . . . . 31 ALA HB . 11282 1 277 . 1 1 31 31 ALA HB2 H 1 1.609 0.030 . 1 . . . . 31 ALA HB . 11282 1 278 . 1 1 31 31 ALA HB3 H 1 1.609 0.030 . 1 . . . . 31 ALA HB . 11282 1 279 . 1 1 31 31 ALA C C 13 179.488 0.300 . 1 . . . . 31 ALA C . 11282 1 280 . 1 1 31 31 ALA CA C 13 51.514 0.300 . 1 . . . . 31 ALA CA . 11282 1 281 . 1 1 31 31 ALA CB C 13 20.095 0.300 . 1 . . . . 31 ALA CB . 11282 1 282 . 1 1 31 31 ALA N N 15 120.129 0.300 . 1 . . . . 31 ALA N . 11282 1 283 . 1 1 32 32 ALA H H 1 9.030 0.030 . 1 . . . . 32 ALA H . 11282 1 284 . 1 1 32 32 ALA HA H 1 3.770 0.030 . 1 . . . . 32 ALA HA . 11282 1 285 . 1 1 32 32 ALA HB1 H 1 1.453 0.030 . 1 . . . . 32 ALA HB . 11282 1 286 . 1 1 32 32 ALA HB2 H 1 1.453 0.030 . 1 . . . . 32 ALA HB . 11282 1 287 . 1 1 32 32 ALA HB3 H 1 1.453 0.030 . 1 . . . . 32 ALA HB . 11282 1 288 . 1 1 32 32 ALA C C 13 179.573 0.300 . 1 . . . . 32 ALA C . 11282 1 289 . 1 1 32 32 ALA CA C 13 55.796 0.300 . 1 . . . . 32 ALA CA . 11282 1 290 . 1 1 32 32 ALA CB C 13 18.049 0.300 . 1 . . . . 32 ALA CB . 11282 1 291 . 1 1 32 32 ALA N N 15 124.490 0.300 . 1 . . . . 32 ALA N . 11282 1 292 . 1 1 33 33 ASP H H 1 8.763 0.030 . 1 . . . . 33 ASP H . 11282 1 293 . 1 1 33 33 ASP HA H 1 4.287 0.030 . 1 . . . . 33 ASP HA . 11282 1 294 . 1 1 33 33 ASP HB2 H 1 2.665 0.030 . 2 . . . . 33 ASP HB2 . 11282 1 295 . 1 1 33 33 ASP HB3 H 1 2.604 0.030 . 2 . . . . 33 ASP HB3 . 11282 1 296 . 1 1 33 33 ASP C C 13 178.616 0.300 . 1 . . . . 33 ASP C . 11282 1 297 . 1 1 33 33 ASP CA C 13 57.142 0.300 . 1 . . . . 33 ASP CA . 11282 1 298 . 1 1 33 33 ASP CB C 13 39.397 0.300 . 1 . . . . 33 ASP CB . 11282 1 299 . 1 1 33 33 ASP N N 15 116.470 0.300 . 1 . . . . 33 ASP N . 11282 1 300 . 1 1 34 34 GLN H H 1 7.207 0.030 . 1 . . . . 34 GLN H . 11282 1 301 . 1 1 34 34 GLN HA H 1 4.065 0.030 . 1 . . . . 34 GLN HA . 11282 1 302 . 1 1 34 34 GLN HB2 H 1 2.143 0.030 . 2 . . . . 34 GLN HB2 . 11282 1 303 . 1 1 34 34 GLN HB3 H 1 2.090 0.030 . 2 . . . . 34 GLN HB3 . 11282 1 304 . 1 1 34 34 GLN HE21 H 1 7.009 0.030 . 2 . . . . 34 GLN HE21 . 11282 1 305 . 1 1 34 34 GLN HE22 H 1 7.454 0.030 . 2 . . . . 34 GLN HE22 . 11282 1 306 . 1 1 34 34 GLN HG2 H 1 2.354 0.030 . 2 . . . . 34 GLN HG2 . 11282 1 307 . 1 1 34 34 GLN HG3 H 1 2.428 0.030 . 2 . . . . 34 GLN HG3 . 11282 1 308 . 1 1 34 34 GLN C C 13 177.213 0.300 . 1 . . . . 34 GLN C . 11282 1 309 . 1 1 34 34 GLN CA C 13 58.278 0.300 . 1 . . . . 34 GLN CA . 11282 1 310 . 1 1 34 34 GLN CB C 13 28.425 0.300 . 1 . . . . 34 GLN CB . 11282 1 311 . 1 1 34 34 GLN CG C 13 33.743 0.300 . 1 . . . . 34 GLN CG . 11282 1 312 . 1 1 34 34 GLN N N 15 121.706 0.300 . 1 . . . . 34 GLN N . 11282 1 313 . 1 1 34 34 GLN NE2 N 15 111.318 0.300 . 1 . . . . 34 GLN NE2 . 11282 1 314 . 1 1 35 35 ALA H H 1 7.986 0.030 . 1 . . . . 35 ALA H . 11282 1 315 . 1 1 35 35 ALA HA H 1 3.190 0.030 . 1 . . . . 35 ALA HA . 11282 1 316 . 1 1 35 35 ALA HB1 H 1 1.269 0.030 . 1 . . . . 35 ALA HB . 11282 1 317 . 1 1 35 35 ALA HB2 H 1 1.269 0.030 . 1 . . . . 35 ALA HB . 11282 1 318 . 1 1 35 35 ALA HB3 H 1 1.269 0.030 . 1 . . . . 35 ALA HB . 11282 1 319 . 1 1 35 35 ALA C C 13 177.856 0.300 . 1 . . . . 35 ALA C . 11282 1 320 . 1 1 35 35 ALA CA C 13 54.799 0.300 . 1 . . . . 35 ALA CA . 11282 1 321 . 1 1 35 35 ALA CB C 13 20.429 0.300 . 1 . . . . 35 ALA CB . 11282 1 322 . 1 1 35 35 ALA N N 15 121.019 0.300 . 1 . . . . 35 ALA N . 11282 1 323 . 1 1 36 36 LYS H H 1 8.040 0.030 . 1 . . . . 36 LYS H . 11282 1 324 . 1 1 36 36 LYS HA H 1 3.449 0.030 . 1 . . . . 36 LYS HA . 11282 1 325 . 1 1 36 36 LYS HB2 H 1 1.851 0.030 . 2 . . . . 36 LYS HB2 . 11282 1 326 . 1 1 36 36 LYS HB3 H 1 1.907 0.030 . 2 . . . . 36 LYS HB3 . 11282 1 327 . 1 1 36 36 LYS HD2 H 1 1.751 0.030 . 1 . . . . 36 LYS HD2 . 11282 1 328 . 1 1 36 36 LYS HD3 H 1 1.751 0.030 . 1 . . . . 36 LYS HD3 . 11282 1 329 . 1 1 36 36 LYS HE2 H 1 3.015 0.030 . 1 . . . . 36 LYS HE2 . 11282 1 330 . 1 1 36 36 LYS HE3 H 1 3.015 0.030 . 1 . . . . 36 LYS HE3 . 11282 1 331 . 1 1 36 36 LYS HG2 H 1 1.360 0.030 . 2 . . . . 36 LYS HG2 . 11282 1 332 . 1 1 36 36 LYS HG3 H 1 1.434 0.030 . 2 . . . . 36 LYS HG3 . 11282 1 333 . 1 1 36 36 LYS C C 13 177.029 0.300 . 1 . . . . 36 LYS C . 11282 1 334 . 1 1 36 36 LYS CA C 13 60.355 0.300 . 1 . . . . 36 LYS CA . 11282 1 335 . 1 1 36 36 LYS CB C 13 32.366 0.300 . 1 . . . . 36 LYS CB . 11282 1 336 . 1 1 36 36 LYS CD C 13 29.796 0.300 . 1 . . . . 36 LYS CD . 11282 1 337 . 1 1 36 36 LYS CE C 13 42.214 0.300 . 1 . . . . 36 LYS CE . 11282 1 338 . 1 1 36 36 LYS CG C 13 25.191 0.300 . 1 . . . . 36 LYS CG . 11282 1 339 . 1 1 36 36 LYS N N 15 115.827 0.300 . 1 . . . . 36 LYS N . 11282 1 340 . 1 1 37 37 GLN H H 1 7.348 0.030 . 1 . . . . 37 GLN H . 11282 1 341 . 1 1 37 37 GLN HA H 1 3.833 0.030 . 1 . . . . 37 GLN HA . 11282 1 342 . 1 1 37 37 GLN HB2 H 1 2.069 0.030 . 1 . . . . 37 GLN HB2 . 11282 1 343 . 1 1 37 37 GLN HB3 H 1 2.069 0.030 . 1 . . . . 37 GLN HB3 . 11282 1 344 . 1 1 37 37 GLN HE21 H 1 6.822 0.030 . 2 . . . . 37 GLN HE21 . 11282 1 345 . 1 1 37 37 GLN HE22 H 1 7.479 0.030 . 2 . . . . 37 GLN HE22 . 11282 1 346 . 1 1 37 37 GLN HG2 H 1 2.296 0.030 . 2 . . . . 37 GLN HG2 . 11282 1 347 . 1 1 37 37 GLN HG3 H 1 2.450 0.030 . 2 . . . . 37 GLN HG3 . 11282 1 348 . 1 1 37 37 GLN C C 13 179.233 0.300 . 1 . . . . 37 GLN C . 11282 1 349 . 1 1 37 37 GLN CA C 13 59.054 0.300 . 1 . . . . 37 GLN CA . 11282 1 350 . 1 1 37 37 GLN CB C 13 28.400 0.300 . 1 . . . . 37 GLN CB . 11282 1 351 . 1 1 37 37 GLN CG C 13 33.661 0.300 . 1 . . . . 37 GLN CG . 11282 1 352 . 1 1 37 37 GLN N N 15 117.010 0.300 . 1 . . . . 37 GLN N . 11282 1 353 . 1 1 37 37 GLN NE2 N 15 111.934 0.300 . 1 . . . . 37 GLN NE2 . 11282 1 354 . 1 1 38 38 LEU H H 1 7.960 0.030 . 1 . . . . 38 LEU H . 11282 1 355 . 1 1 38 38 LEU HA H 1 3.772 0.030 . 1 . . . . 38 LEU HA . 11282 1 356 . 1 1 38 38 LEU HB2 H 1 1.071 0.030 . 2 . . . . 38 LEU HB2 . 11282 1 357 . 1 1 38 38 LEU HB3 H 1 1.282 0.030 . 2 . . . . 38 LEU HB3 . 11282 1 358 . 1 1 38 38 LEU HD11 H 1 0.854 0.030 . 1 . . . . 38 LEU HD1 . 11282 1 359 . 1 1 38 38 LEU HD12 H 1 0.854 0.030 . 1 . . . . 38 LEU HD1 . 11282 1 360 . 1 1 38 38 LEU HD13 H 1 0.854 0.030 . 1 . . . . 38 LEU HD1 . 11282 1 361 . 1 1 38 38 LEU HD21 H 1 0.916 0.030 . 1 . . . . 38 LEU HD2 . 11282 1 362 . 1 1 38 38 LEU HD22 H 1 0.916 0.030 . 1 . . . . 38 LEU HD2 . 11282 1 363 . 1 1 38 38 LEU HD23 H 1 0.916 0.030 . 1 . . . . 38 LEU HD2 . 11282 1 364 . 1 1 38 38 LEU HG H 1 1.733 0.030 . 1 . . . . 38 LEU HG . 11282 1 365 . 1 1 38 38 LEU C C 13 180.135 0.300 . 1 . . . . 38 LEU C . 11282 1 366 . 1 1 38 38 LEU CA C 13 57.436 0.300 . 1 . . . . 38 LEU CA . 11282 1 367 . 1 1 38 38 LEU CB C 13 41.189 0.300 . 1 . . . . 38 LEU CB . 11282 1 368 . 1 1 38 38 LEU CD1 C 13 22.642 0.300 . 2 . . . . 38 LEU CD1 . 11282 1 369 . 1 1 38 38 LEU CD2 C 13 26.918 0.300 . 2 . . . . 38 LEU CD2 . 11282 1 370 . 1 1 38 38 LEU CG C 13 26.918 0.300 . 1 . . . . 38 LEU CG . 11282 1 371 . 1 1 38 38 LEU N N 15 120.264 0.300 . 1 . . . . 38 LEU N . 11282 1 372 . 1 1 39 39 LEU H H 1 7.933 0.030 . 1 . . . . 39 LEU H . 11282 1 373 . 1 1 39 39 LEU HA H 1 3.103 0.030 . 1 . . . . 39 LEU HA . 11282 1 374 . 1 1 39 39 LEU HB2 H 1 0.854 0.030 . 2 . . . . 39 LEU HB2 . 11282 1 375 . 1 1 39 39 LEU HB3 H 1 0.055 0.030 . 2 . . . . 39 LEU HB3 . 11282 1 376 . 1 1 39 39 LEU HD11 H 1 0.623 0.030 . 1 . . . . 39 LEU HD1 . 11282 1 377 . 1 1 39 39 LEU HD12 H 1 0.623 0.030 . 1 . . . . 39 LEU HD1 . 11282 1 378 . 1 1 39 39 LEU HD13 H 1 0.623 0.030 . 1 . . . . 39 LEU HD1 . 11282 1 379 . 1 1 39 39 LEU HD21 H 1 0.614 0.030 . 1 . . . . 39 LEU HD2 . 11282 1 380 . 1 1 39 39 LEU HD22 H 1 0.614 0.030 . 1 . . . . 39 LEU HD2 . 11282 1 381 . 1 1 39 39 LEU HD23 H 1 0.614 0.030 . 1 . . . . 39 LEU HD2 . 11282 1 382 . 1 1 39 39 LEU HG H 1 0.618 0.030 . 1 . . . . 39 LEU HG . 11282 1 383 . 1 1 39 39 LEU C C 13 178.959 0.300 . 1 . . . . 39 LEU C . 11282 1 384 . 1 1 39 39 LEU CA C 13 57.868 0.300 . 1 . . . . 39 LEU CA . 11282 1 385 . 1 1 39 39 LEU CB C 13 40.947 0.300 . 1 . . . . 39 LEU CB . 11282 1 386 . 1 1 39 39 LEU CD1 C 13 26.290 0.300 . 2 . . . . 39 LEU CD1 . 11282 1 387 . 1 1 39 39 LEU CD2 C 13 23.948 0.300 . 2 . . . . 39 LEU CD2 . 11282 1 388 . 1 1 39 39 LEU CG C 13 27.463 0.300 . 1 . . . . 39 LEU CG . 11282 1 389 . 1 1 39 39 LEU N N 15 120.160 0.300 . 1 . . . . 39 LEU N . 11282 1 390 . 1 1 40 40 GLN H H 1 7.943 0.030 . 1 . . . . 40 GLN H . 11282 1 391 . 1 1 40 40 GLN HA H 1 2.806 0.030 . 1 . . . . 40 GLN HA . 11282 1 392 . 1 1 40 40 GLN HB2 H 1 1.936 0.030 . 2 . . . . 40 GLN HB2 . 11282 1 393 . 1 1 40 40 GLN HB3 H 1 1.757 0.030 . 2 . . . . 40 GLN HB3 . 11282 1 394 . 1 1 40 40 GLN HE21 H 1 7.311 0.030 . 2 . . . . 40 GLN HE21 . 11282 1 395 . 1 1 40 40 GLN HE22 H 1 6.758 0.030 . 2 . . . . 40 GLN HE22 . 11282 1 396 . 1 1 40 40 GLN HG2 H 1 2.296 0.030 . 1 . . . . 40 GLN HG2 . 11282 1 397 . 1 1 40 40 GLN HG3 H 1 2.296 0.030 . 1 . . . . 40 GLN HG3 . 11282 1 398 . 1 1 40 40 GLN C C 13 180.210 0.300 . 1 . . . . 40 GLN C . 11282 1 399 . 1 1 40 40 GLN CA C 13 59.082 0.300 . 1 . . . . 40 GLN CA . 11282 1 400 . 1 1 40 40 GLN CB C 13 28.081 0.300 . 1 . . . . 40 GLN CB . 11282 1 401 . 1 1 40 40 GLN CG C 13 34.484 0.300 . 1 . . . . 40 GLN CG . 11282 1 402 . 1 1 40 40 GLN N N 15 119.423 0.300 . 1 . . . . 40 GLN N . 11282 1 403 . 1 1 40 40 GLN NE2 N 15 111.513 0.300 . 1 . . . . 40 GLN NE2 . 11282 1 404 . 1 1 41 41 ALA H H 1 7.552 0.030 . 1 . . . . 41 ALA H . 11282 1 405 . 1 1 41 41 ALA HA H 1 3.907 0.030 . 1 . . . . 41 ALA HA . 11282 1 406 . 1 1 41 41 ALA HB1 H 1 1.346 0.030 . 1 . . . . 41 ALA HB . 11282 1 407 . 1 1 41 41 ALA HB2 H 1 1.346 0.030 . 1 . . . . 41 ALA HB . 11282 1 408 . 1 1 41 41 ALA HB3 H 1 1.346 0.030 . 1 . . . . 41 ALA HB . 11282 1 409 . 1 1 41 41 ALA C C 13 177.752 0.300 . 1 . . . . 41 ALA C . 11282 1 410 . 1 1 41 41 ALA CA C 13 54.383 0.300 . 1 . . . . 41 ALA CA . 11282 1 411 . 1 1 41 41 ALA CB C 13 17.912 0.300 . 1 . . . . 41 ALA CB . 11282 1 412 . 1 1 41 41 ALA N N 15 122.381 0.300 . 1 . . . . 41 ALA N . 11282 1 413 . 1 1 42 42 ALA H H 1 6.850 0.030 . 1 . . . . 42 ALA H . 11282 1 414 . 1 1 42 42 ALA HA H 1 4.346 0.030 . 1 . . . . 42 ALA HA . 11282 1 415 . 1 1 42 42 ALA HB1 H 1 1.330 0.030 . 1 . . . . 42 ALA HB . 11282 1 416 . 1 1 42 42 ALA HB2 H 1 1.330 0.030 . 1 . . . . 42 ALA HB . 11282 1 417 . 1 1 42 42 ALA HB3 H 1 1.330 0.030 . 1 . . . . 42 ALA HB . 11282 1 418 . 1 1 42 42 ALA C C 13 177.033 0.300 . 1 . . . . 42 ALA C . 11282 1 419 . 1 1 42 42 ALA CA C 13 50.698 0.300 . 1 . . . . 42 ALA CA . 11282 1 420 . 1 1 42 42 ALA CB C 13 18.967 0.300 . 1 . . . . 42 ALA CB . 11282 1 421 . 1 1 42 42 ALA N N 15 117.534 0.300 . 1 . . . . 42 ALA N . 11282 1 422 . 1 1 43 43 HIS H H 1 7.718 0.030 . 1 . . . . 43 HIS H . 11282 1 423 . 1 1 43 43 HIS HA H 1 4.139 0.030 . 1 . . . . 43 HIS HA . 11282 1 424 . 1 1 43 43 HIS HB2 H 1 3.370 0.030 . 1 . . . . 43 HIS HB2 . 11282 1 425 . 1 1 43 43 HIS HB3 H 1 3.370 0.030 . 1 . . . . 43 HIS HB3 . 11282 1 426 . 1 1 43 43 HIS C C 13 174.871 0.300 . 1 . . . . 43 HIS C . 11282 1 427 . 1 1 43 43 HIS CA C 13 57.487 0.300 . 1 . . . . 43 HIS CA . 11282 1 428 . 1 1 43 43 HIS CB C 13 27.073 0.300 . 1 . . . . 43 HIS CB . 11282 1 429 . 1 1 43 43 HIS N N 15 117.174 0.300 . 1 . . . . 43 HIS N . 11282 1 430 . 1 1 44 44 TRP H H 1 8.636 0.030 . 1 . . . . 44 TRP H . 11282 1 431 . 1 1 44 44 TRP HA H 1 3.249 0.030 . 1 . . . . 44 TRP HA . 11282 1 432 . 1 1 44 44 TRP HB2 H 1 3.327 0.030 . 2 . . . . 44 TRP HB2 . 11282 1 433 . 1 1 44 44 TRP HB3 H 1 3.434 0.030 . 2 . . . . 44 TRP HB3 . 11282 1 434 . 1 1 44 44 TRP HD1 H 1 6.996 0.030 . 1 . . . . 44 TRP HD1 . 11282 1 435 . 1 1 44 44 TRP HE1 H 1 9.970 0.030 . 1 . . . . 44 TRP HE1 . 11282 1 436 . 1 1 44 44 TRP HE3 H 1 7.618 0.030 . 1 . . . . 44 TRP HE3 . 11282 1 437 . 1 1 44 44 TRP HH2 H 1 6.855 0.030 . 1 . . . . 44 TRP HH2 . 11282 1 438 . 1 1 44 44 TRP HZ2 H 1 7.149 0.030 . 1 . . . . 44 TRP HZ2 . 11282 1 439 . 1 1 44 44 TRP HZ3 H 1 6.973 0.030 . 1 . . . . 44 TRP HZ3 . 11282 1 440 . 1 1 44 44 TRP C C 13 173.918 0.300 . 1 . . . . 44 TRP C . 11282 1 441 . 1 1 44 44 TRP CA C 13 58.914 0.300 . 1 . . . . 44 TRP CA . 11282 1 442 . 1 1 44 44 TRP CB C 13 24.903 0.300 . 1 . . . . 44 TRP CB . 11282 1 443 . 1 1 44 44 TRP CD1 C 13 126.881 0.300 . 1 . . . . 44 TRP CD1 . 11282 1 444 . 1 1 44 44 TRP CE3 C 13 120.681 0.300 . 1 . . . . 44 TRP CE3 . 11282 1 445 . 1 1 44 44 TRP CH2 C 13 123.283 0.300 . 1 . . . . 44 TRP CH2 . 11282 1 446 . 1 1 44 44 TRP CZ2 C 13 114.291 0.300 . 1 . . . . 44 TRP CZ2 . 11282 1 447 . 1 1 44 44 TRP CZ3 C 13 122.167 0.300 . 1 . . . . 44 TRP CZ3 . 11282 1 448 . 1 1 44 44 TRP N N 15 110.706 0.300 . 1 . . . . 44 TRP N . 11282 1 449 . 1 1 44 44 TRP NE1 N 15 128.148 0.300 . 1 . . . . 44 TRP NE1 . 11282 1 450 . 1 1 45 45 GLN H H 1 6.913 0.030 . 1 . . . . 45 GLN H . 11282 1 451 . 1 1 45 45 GLN HA H 1 4.687 0.030 . 1 . . . . 45 GLN HA . 11282 1 452 . 1 1 45 45 GLN HB2 H 1 2.228 0.030 . 2 . . . . 45 GLN HB2 . 11282 1 453 . 1 1 45 45 GLN HB3 H 1 2.364 0.030 . 2 . . . . 45 GLN HB3 . 11282 1 454 . 1 1 45 45 GLN HE21 H 1 7.055 0.030 . 2 . . . . 45 GLN HE21 . 11282 1 455 . 1 1 45 45 GLN HE22 H 1 7.601 0.030 . 2 . . . . 45 GLN HE22 . 11282 1 456 . 1 1 45 45 GLN HG2 H 1 2.542 0.030 . 2 . . . . 45 GLN HG2 . 11282 1 457 . 1 1 45 45 GLN HG3 H 1 2.615 0.030 . 2 . . . . 45 GLN HG3 . 11282 1 458 . 1 1 45 45 GLN C C 13 175.380 0.300 . 1 . . . . 45 GLN C . 11282 1 459 . 1 1 45 45 GLN CA C 13 54.106 0.300 . 1 . . . . 45 GLN CA . 11282 1 460 . 1 1 45 45 GLN CB C 13 27.555 0.300 . 1 . . . . 45 GLN CB . 11282 1 461 . 1 1 45 45 GLN CG C 13 33.661 0.300 . 1 . . . . 45 GLN CG . 11282 1 462 . 1 1 45 45 GLN N N 15 117.783 0.300 . 1 . . . . 45 GLN N . 11282 1 463 . 1 1 45 45 GLN NE2 N 15 112.966 0.300 . 1 . . . . 45 GLN NE2 . 11282 1 464 . 1 1 46 46 PHE H H 1 8.730 0.030 . 1 . . . . 46 PHE H . 11282 1 465 . 1 1 46 46 PHE HA H 1 3.791 0.030 . 1 . . . . 46 PHE HA . 11282 1 466 . 1 1 46 46 PHE HB2 H 1 3.380 0.030 . 2 . . . . 46 PHE HB2 . 11282 1 467 . 1 1 46 46 PHE HB3 H 1 3.211 0.030 . 2 . . . . 46 PHE HB3 . 11282 1 468 . 1 1 46 46 PHE HD1 H 1 7.216 0.030 . 1 . . . . 46 PHE HD1 . 11282 1 469 . 1 1 46 46 PHE HD2 H 1 7.216 0.030 . 1 . . . . 46 PHE HD2 . 11282 1 470 . 1 1 46 46 PHE HE1 H 1 7.467 0.030 . 1 . . . . 46 PHE HE1 . 11282 1 471 . 1 1 46 46 PHE HE2 H 1 7.467 0.030 . 1 . . . . 46 PHE HE2 . 11282 1 472 . 1 1 46 46 PHE HZ H 1 6.974 0.030 . 1 . . . . 46 PHE HZ . 11282 1 473 . 1 1 46 46 PHE C C 13 176.280 0.300 . 1 . . . . 46 PHE C . 11282 1 474 . 1 1 46 46 PHE CA C 13 63.258 0.300 . 1 . . . . 46 PHE CA . 11282 1 475 . 1 1 46 46 PHE CB C 13 40.538 0.300 . 1 . . . . 46 PHE CB . 11282 1 476 . 1 1 46 46 PHE CD1 C 13 131.800 0.300 . 1 . . . . 46 PHE CD1 . 11282 1 477 . 1 1 46 46 PHE CD2 C 13 131.800 0.300 . 1 . . . . 46 PHE CD2 . 11282 1 478 . 1 1 46 46 PHE CE1 C 13 131.837 0.300 . 1 . . . . 46 PHE CE1 . 11282 1 479 . 1 1 46 46 PHE CE2 C 13 131.837 0.300 . 1 . . . . 46 PHE CE2 . 11282 1 480 . 1 1 46 46 PHE CZ C 13 129.283 0.300 . 1 . . . . 46 PHE CZ . 11282 1 481 . 1 1 46 46 PHE N N 15 127.653 0.300 . 1 . . . . 46 PHE N . 11282 1 482 . 1 1 47 47 GLU H H 1 9.379 0.030 . 1 . . . . 47 GLU H . 11282 1 483 . 1 1 47 47 GLU HA H 1 3.950 0.030 . 1 . . . . 47 GLU HA . 11282 1 484 . 1 1 47 47 GLU HB2 H 1 2.230 0.030 . 2 . . . . 47 GLU HB2 . 11282 1 485 . 1 1 47 47 GLU HB3 H 1 2.149 0.030 . 2 . . . . 47 GLU HB3 . 11282 1 486 . 1 1 47 47 GLU HG2 H 1 2.547 0.030 . 2 . . . . 47 GLU HG2 . 11282 1 487 . 1 1 47 47 GLU HG3 H 1 2.510 0.030 . 2 . . . . 47 GLU HG3 . 11282 1 488 . 1 1 47 47 GLU C C 13 179.685 0.300 . 1 . . . . 47 GLU C . 11282 1 489 . 1 1 47 47 GLU CA C 13 60.392 0.300 . 1 . . . . 47 GLU CA . 11282 1 490 . 1 1 47 47 GLU CB C 13 28.400 0.300 . 1 . . . . 47 GLU CB . 11282 1 491 . 1 1 47 47 GLU CG C 13 37.075 0.300 . 1 . . . . 47 GLU CG . 11282 1 492 . 1 1 47 47 GLU N N 15 116.425 0.300 . 1 . . . . 47 GLU N . 11282 1 493 . 1 1 48 48 THR H H 1 7.503 0.030 . 1 . . . . 48 THR H . 11282 1 494 . 1 1 48 48 THR HA H 1 4.018 0.030 . 1 . . . . 48 THR HA . 11282 1 495 . 1 1 48 48 THR HB H 1 4.204 0.030 . 1 . . . . 48 THR HB . 11282 1 496 . 1 1 48 48 THR HG21 H 1 1.270 0.030 . 1 . . . . 48 THR HG2 . 11282 1 497 . 1 1 48 48 THR HG22 H 1 1.270 0.030 . 1 . . . . 48 THR HG2 . 11282 1 498 . 1 1 48 48 THR HG23 H 1 1.270 0.030 . 1 . . . . 48 THR HG2 . 11282 1 499 . 1 1 48 48 THR C C 13 176.180 0.300 . 1 . . . . 48 THR C . 11282 1 500 . 1 1 48 48 THR CA C 13 65.924 0.300 . 1 . . . . 48 THR CA . 11282 1 501 . 1 1 48 48 THR CB C 13 68.537 0.300 . 1 . . . . 48 THR CB . 11282 1 502 . 1 1 48 48 THR CG2 C 13 21.902 0.300 . 1 . . . . 48 THR CG2 . 11282 1 503 . 1 1 48 48 THR N N 15 117.251 0.300 . 1 . . . . 48 THR N . 11282 1 504 . 1 1 49 49 ALA H H 1 7.974 0.030 . 1 . . . . 49 ALA H . 11282 1 505 . 1 1 49 49 ALA HA H 1 3.941 0.030 . 1 . . . . 49 ALA HA . 11282 1 506 . 1 1 49 49 ALA HB1 H 1 1.083 0.030 . 1 . . . . 49 ALA HB . 11282 1 507 . 1 1 49 49 ALA HB2 H 1 1.083 0.030 . 1 . . . . 49 ALA HB . 11282 1 508 . 1 1 49 49 ALA HB3 H 1 1.083 0.030 . 1 . . . . 49 ALA HB . 11282 1 509 . 1 1 49 49 ALA C C 13 179.402 0.300 . 1 . . . . 49 ALA C . 11282 1 510 . 1 1 49 49 ALA CA C 13 55.053 0.300 . 1 . . . . 49 ALA CA . 11282 1 511 . 1 1 49 49 ALA CB C 13 18.553 0.300 . 1 . . . . 49 ALA CB . 11282 1 512 . 1 1 49 49 ALA N N 15 124.827 0.300 . 1 . . . . 49 ALA N . 11282 1 513 . 1 1 50 50 LEU H H 1 8.480 0.030 . 1 . . . . 50 LEU H . 11282 1 514 . 1 1 50 50 LEU HA H 1 3.826 0.030 . 1 . . . . 50 LEU HA . 11282 1 515 . 1 1 50 50 LEU HB2 H 1 1.624 0.030 . 2 . . . . 50 LEU HB2 . 11282 1 516 . 1 1 50 50 LEU HB3 H 1 0.960 0.030 . 2 . . . . 50 LEU HB3 . 11282 1 517 . 1 1 50 50 LEU HD11 H 1 0.075 0.030 . 1 . . . . 50 LEU HD1 . 11282 1 518 . 1 1 50 50 LEU HD12 H 1 0.075 0.030 . 1 . . . . 50 LEU HD1 . 11282 1 519 . 1 1 50 50 LEU HD13 H 1 0.075 0.030 . 1 . . . . 50 LEU HD1 . 11282 1 520 . 1 1 50 50 LEU HD21 H 1 0.619 0.030 . 1 . . . . 50 LEU HD2 . 11282 1 521 . 1 1 50 50 LEU HD22 H 1 0.619 0.030 . 1 . . . . 50 LEU HD2 . 11282 1 522 . 1 1 50 50 LEU HD23 H 1 0.619 0.030 . 1 . . . . 50 LEU HD2 . 11282 1 523 . 1 1 50 50 LEU HG H 1 1.372 0.030 . 1 . . . . 50 LEU HG . 11282 1 524 . 1 1 50 50 LEU C C 13 178.041 0.300 . 1 . . . . 50 LEU C . 11282 1 525 . 1 1 50 50 LEU CA C 13 57.844 0.300 . 1 . . . . 50 LEU CA . 11282 1 526 . 1 1 50 50 LEU CB C 13 41.707 0.300 . 1 . . . . 50 LEU CB . 11282 1 527 . 1 1 50 50 LEU CD1 C 13 23.958 0.300 . 2 . . . . 50 LEU CD1 . 11282 1 528 . 1 1 50 50 LEU CD2 C 13 25.352 0.300 . 2 . . . . 50 LEU CD2 . 11282 1 529 . 1 1 50 50 LEU CG C 13 26.065 0.300 . 1 . . . . 50 LEU CG . 11282 1 530 . 1 1 50 50 LEU N N 15 120.419 0.300 . 1 . . . . 50 LEU N . 11282 1 531 . 1 1 51 51 SER H H 1 8.088 0.030 . 1 . . . . 51 SER H . 11282 1 532 . 1 1 51 51 SER HA H 1 4.318 0.030 . 1 . . . . 51 SER HA . 11282 1 533 . 1 1 51 51 SER HB2 H 1 4.063 0.030 . 1 . . . . 51 SER HB2 . 11282 1 534 . 1 1 51 51 SER HB3 H 1 4.063 0.030 . 1 . . . . 51 SER HB3 . 11282 1 535 . 1 1 51 51 SER C C 13 177.953 0.300 . 1 . . . . 51 SER C . 11282 1 536 . 1 1 51 51 SER CA C 13 61.934 0.300 . 1 . . . . 51 SER CA . 11282 1 537 . 1 1 51 51 SER CB C 13 62.602 0.300 . 1 . . . . 51 SER CB . 11282 1 538 . 1 1 51 51 SER N N 15 113.431 0.300 . 1 . . . . 51 SER N . 11282 1 539 . 1 1 52 52 THR H H 1 8.093 0.030 . 1 . . . . 52 THR H . 11282 1 540 . 1 1 52 52 THR HA H 1 3.943 0.030 . 1 . . . . 52 THR HA . 11282 1 541 . 1 1 52 52 THR HB H 1 4.313 0.030 . 1 . . . . 52 THR HB . 11282 1 542 . 1 1 52 52 THR HG21 H 1 1.178 0.030 . 1 . . . . 52 THR HG2 . 11282 1 543 . 1 1 52 52 THR HG22 H 1 1.178 0.030 . 1 . . . . 52 THR HG2 . 11282 1 544 . 1 1 52 52 THR HG23 H 1 1.178 0.030 . 1 . . . . 52 THR HG2 . 11282 1 545 . 1 1 52 52 THR C C 13 175.776 0.300 . 1 . . . . 52 THR C . 11282 1 546 . 1 1 52 52 THR CA C 13 66.669 0.300 . 1 . . . . 52 THR CA . 11282 1 547 . 1 1 52 52 THR CB C 13 68.459 0.300 . 1 . . . . 52 THR CB . 11282 1 548 . 1 1 52 52 THR CG2 C 13 21.573 0.300 . 1 . . . . 52 THR CG2 . 11282 1 549 . 1 1 52 52 THR N N 15 118.131 0.300 . 1 . . . . 52 THR N . 11282 1 550 . 1 1 53 53 PHE H H 1 8.061 0.030 . 1 . . . . 53 PHE H . 11282 1 551 . 1 1 53 53 PHE HA H 1 4.085 0.030 . 1 . . . . 53 PHE HA . 11282 1 552 . 1 1 53 53 PHE HB2 H 1 3.084 0.030 . 2 . . . . 53 PHE HB2 . 11282 1 553 . 1 1 53 53 PHE HB3 H 1 3.139 0.030 . 2 . . . . 53 PHE HB3 . 11282 1 554 . 1 1 53 53 PHE HD1 H 1 6.481 0.030 . 1 . . . . 53 PHE HD1 . 11282 1 555 . 1 1 53 53 PHE HD2 H 1 6.481 0.030 . 1 . . . . 53 PHE HD2 . 11282 1 556 . 1 1 53 53 PHE HE1 H 1 7.100 0.030 . 1 . . . . 53 PHE HE1 . 11282 1 557 . 1 1 53 53 PHE HE2 H 1 7.100 0.030 . 1 . . . . 53 PHE HE2 . 11282 1 558 . 1 1 53 53 PHE HZ H 1 7.122 0.030 . 1 . . . . 53 PHE HZ . 11282 1 559 . 1 1 53 53 PHE C C 13 177.711 0.300 . 1 . . . . 53 PHE C . 11282 1 560 . 1 1 53 53 PHE CA C 13 61.743 0.300 . 1 . . . . 53 PHE CA . 11282 1 561 . 1 1 53 53 PHE CB C 13 39.092 0.300 . 1 . . . . 53 PHE CB . 11282 1 562 . 1 1 53 53 PHE CD1 C 13 131.371 0.300 . 1 . . . . 53 PHE CD1 . 11282 1 563 . 1 1 53 53 PHE CD2 C 13 131.371 0.300 . 1 . . . . 53 PHE CD2 . 11282 1 564 . 1 1 53 53 PHE CE1 C 13 131.557 0.300 . 1 . . . . 53 PHE CE1 . 11282 1 565 . 1 1 53 53 PHE CE2 C 13 131.557 0.300 . 1 . . . . 53 PHE CE2 . 11282 1 566 . 1 1 53 53 PHE CZ C 13 129.814 0.300 . 1 . . . . 53 PHE CZ . 11282 1 567 . 1 1 53 53 PHE N N 15 122.918 0.300 . 1 . . . . 53 PHE N . 11282 1 568 . 1 1 54 54 PHE H H 1 8.068 0.030 . 1 . . . . 54 PHE H . 11282 1 569 . 1 1 54 54 PHE HA H 1 4.366 0.030 . 1 . . . . 54 PHE HA . 11282 1 570 . 1 1 54 54 PHE HB2 H 1 2.950 0.030 . 2 . . . . 54 PHE HB2 . 11282 1 571 . 1 1 54 54 PHE HB3 H 1 3.348 0.030 . 2 . . . . 54 PHE HB3 . 11282 1 572 . 1 1 54 54 PHE HD1 H 1 7.369 0.030 . 1 . . . . 54 PHE HD1 . 11282 1 573 . 1 1 54 54 PHE HD2 H 1 7.369 0.030 . 1 . . . . 54 PHE HD2 . 11282 1 574 . 1 1 54 54 PHE HE1 H 1 7.325 0.030 . 1 . . . . 54 PHE HE1 . 11282 1 575 . 1 1 54 54 PHE HE2 H 1 7.325 0.030 . 1 . . . . 54 PHE HE2 . 11282 1 576 . 1 1 54 54 PHE HZ H 1 7.320 0.030 . 1 . . . . 54 PHE HZ . 11282 1 577 . 1 1 54 54 PHE C C 13 177.187 0.300 . 1 . . . . 54 PHE C . 11282 1 578 . 1 1 54 54 PHE CA C 13 59.707 0.300 . 1 . . . . 54 PHE CA . 11282 1 579 . 1 1 54 54 PHE CB C 13 38.481 0.300 . 1 . . . . 54 PHE CB . 11282 1 580 . 1 1 54 54 PHE CD1 C 13 131.464 0.300 . 1 . . . . 54 PHE CD1 . 11282 1 581 . 1 1 54 54 PHE CD2 C 13 131.464 0.300 . 1 . . . . 54 PHE CD2 . 11282 1 582 . 1 1 54 54 PHE CE1 C 13 131.390 0.300 . 1 . . . . 54 PHE CE1 . 11282 1 583 . 1 1 54 54 PHE CE2 C 13 131.390 0.300 . 1 . . . . 54 PHE CE2 . 11282 1 584 . 1 1 54 54 PHE CZ C 13 129.628 0.300 . 1 . . . . 54 PHE CZ . 11282 1 585 . 1 1 54 54 PHE N N 15 116.889 0.300 . 1 . . . . 54 PHE N . 11282 1 586 . 1 1 55 55 GLN H H 1 7.944 0.030 . 1 . . . . 55 GLN H . 11282 1 587 . 1 1 55 55 GLN HA H 1 4.172 0.030 . 1 . . . . 55 GLN HA . 11282 1 588 . 1 1 55 55 GLN HB2 H 1 2.197 0.030 . 1 . . . . 55 GLN HB2 . 11282 1 589 . 1 1 55 55 GLN HB3 H 1 2.197 0.030 . 1 . . . . 55 GLN HB3 . 11282 1 590 . 1 1 55 55 GLN HE21 H 1 7.512 0.030 . 2 . . . . 55 GLN HE21 . 11282 1 591 . 1 1 55 55 GLN HE22 H 1 6.905 0.030 . 2 . . . . 55 GLN HE22 . 11282 1 592 . 1 1 55 55 GLN HG2 H 1 2.474 0.030 . 1 . . . . 55 GLN HG2 . 11282 1 593 . 1 1 55 55 GLN HG3 H 1 2.474 0.030 . 1 . . . . 55 GLN HG3 . 11282 1 594 . 1 1 55 55 GLN C C 13 177.245 0.300 . 1 . . . . 55 GLN C . 11282 1 595 . 1 1 55 55 GLN CA C 13 57.773 0.300 . 1 . . . . 55 GLN CA . 11282 1 596 . 1 1 55 55 GLN CB C 13 28.838 0.300 . 1 . . . . 55 GLN CB . 11282 1 597 . 1 1 55 55 GLN CG C 13 34.155 0.300 . 1 . . . . 55 GLN CG . 11282 1 598 . 1 1 55 55 GLN N N 15 118.991 0.300 . 1 . . . . 55 GLN N . 11282 1 599 . 1 1 55 55 GLN NE2 N 15 112.966 0.300 . 1 . . . . 55 GLN NE2 . 11282 1 600 . 1 1 56 56 GLU H H 1 8.084 0.030 . 1 . . . . 56 GLU H . 11282 1 601 . 1 1 56 56 GLU HA H 1 4.213 0.030 . 1 . . . . 56 GLU HA . 11282 1 602 . 1 1 56 56 GLU HB2 H 1 1.928 0.030 . 2 . . . . 56 GLU HB2 . 11282 1 603 . 1 1 56 56 GLU HB3 H 1 2.025 0.030 . 2 . . . . 56 GLU HB3 . 11282 1 604 . 1 1 56 56 GLU HG2 H 1 2.211 0.030 . 2 . . . . 56 GLU HG2 . 11282 1 605 . 1 1 56 56 GLU HG3 H 1 2.327 0.030 . 2 . . . . 56 GLU HG3 . 11282 1 606 . 1 1 56 56 GLU C C 13 177.233 0.300 . 1 . . . . 56 GLU C . 11282 1 607 . 1 1 56 56 GLU CA C 13 57.407 0.300 . 1 . . . . 56 GLU CA . 11282 1 608 . 1 1 56 56 GLU CB C 13 30.113 0.300 . 1 . . . . 56 GLU CB . 11282 1 609 . 1 1 56 56 GLU CG C 13 36.622 0.300 . 1 . . . . 56 GLU CG . 11282 1 610 . 1 1 56 56 GLU N N 15 118.687 0.300 . 1 . . . . 56 GLU N . 11282 1 611 . 1 1 57 57 THR H H 1 7.778 0.030 . 1 . . . . 57 THR H . 11282 1 612 . 1 1 57 57 THR HA H 1 4.201 0.030 . 1 . . . . 57 THR HA . 11282 1 613 . 1 1 57 57 THR HB H 1 4.021 0.030 . 1 . . . . 57 THR HB . 11282 1 614 . 1 1 57 57 THR HG21 H 1 1.028 0.030 . 1 . . . . 57 THR HG2 . 11282 1 615 . 1 1 57 57 THR HG22 H 1 1.028 0.030 . 1 . . . . 57 THR HG2 . 11282 1 616 . 1 1 57 57 THR HG23 H 1 1.028 0.030 . 1 . . . . 57 THR HG2 . 11282 1 617 . 1 1 57 57 THR C C 13 174.282 0.300 . 1 . . . . 57 THR C . 11282 1 618 . 1 1 57 57 THR CA C 13 62.344 0.300 . 1 . . . . 57 THR CA . 11282 1 619 . 1 1 57 57 THR CB C 13 69.525 0.300 . 1 . . . . 57 THR CB . 11282 1 620 . 1 1 57 57 THR CG2 C 13 21.326 0.300 . 1 . . . . 57 THR CG2 . 11282 1 621 . 1 1 57 57 THR N N 15 112.558 0.300 . 1 . . . . 57 THR N . 11282 1 622 . 1 1 58 58 ASN H H 1 8.169 0.030 . 1 . . . . 58 ASN H . 11282 1 623 . 1 1 58 58 ASN HA H 1 4.656 0.030 . 1 . . . . 58 ASN HA . 11282 1 624 . 1 1 58 58 ASN HB2 H 1 2.679 0.030 . 2 . . . . 58 ASN HB2 . 11282 1 625 . 1 1 58 58 ASN HB3 H 1 2.805 0.030 . 2 . . . . 58 ASN HB3 . 11282 1 626 . 1 1 58 58 ASN HD21 H 1 7.523 0.030 . 2 . . . . 58 ASN HD21 . 11282 1 627 . 1 1 58 58 ASN HD22 H 1 6.831 0.030 . 2 . . . . 58 ASN HD22 . 11282 1 628 . 1 1 58 58 ASN C C 13 174.598 0.300 . 1 . . . . 58 ASN C . 11282 1 629 . 1 1 58 58 ASN CA C 13 53.379 0.300 . 1 . . . . 58 ASN CA . 11282 1 630 . 1 1 58 58 ASN CB C 13 38.797 0.300 . 1 . . . . 58 ASN CB . 11282 1 631 . 1 1 58 58 ASN N N 15 120.744 0.300 . 1 . . . . 58 ASN N . 11282 1 632 . 1 1 58 58 ASN ND2 N 15 112.699 0.300 . 1 . . . . 58 ASN ND2 . 11282 1 633 . 1 1 59 59 ILE H H 1 8.014 0.030 . 1 . . . . 59 ILE H . 11282 1 634 . 1 1 59 59 ILE HA H 1 4.380 0.030 . 1 . . . . 59 ILE HA . 11282 1 635 . 1 1 59 59 ILE HB H 1 1.839 0.030 . 1 . . . . 59 ILE HB . 11282 1 636 . 1 1 59 59 ILE HD11 H 1 0.825 0.030 . 1 . . . . 59 ILE HD1 . 11282 1 637 . 1 1 59 59 ILE HD12 H 1 0.825 0.030 . 1 . . . . 59 ILE HD1 . 11282 1 638 . 1 1 59 59 ILE HD13 H 1 0.825 0.030 . 1 . . . . 59 ILE HD1 . 11282 1 639 . 1 1 59 59 ILE HG12 H 1 1.464 0.030 . 2 . . . . 59 ILE HG12 . 11282 1 640 . 1 1 59 59 ILE HG13 H 1 1.115 0.030 . 2 . . . . 59 ILE HG13 . 11282 1 641 . 1 1 59 59 ILE HG21 H 1 0.884 0.030 . 1 . . . . 59 ILE HG2 . 11282 1 642 . 1 1 59 59 ILE HG22 H 1 0.884 0.030 . 1 . . . . 59 ILE HG2 . 11282 1 643 . 1 1 59 59 ILE HG23 H 1 0.884 0.030 . 1 . . . . 59 ILE HG2 . 11282 1 644 . 1 1 59 59 ILE C C 13 174.631 0.300 . 1 . . . . 59 ILE C . 11282 1 645 . 1 1 59 59 ILE CA C 13 58.944 0.300 . 1 . . . . 59 ILE CA . 11282 1 646 . 1 1 59 59 ILE CB C 13 38.481 0.300 . 1 . . . . 59 ILE CB . 11282 1 647 . 1 1 59 59 ILE CD1 C 13 12.774 0.300 . 1 . . . . 59 ILE CD1 . 11282 1 648 . 1 1 59 59 ILE CG1 C 13 27.022 0.300 . 1 . . . . 59 ILE CG1 . 11282 1 649 . 1 1 59 59 ILE CG2 C 13 17.165 0.300 . 1 . . . . 59 ILE CG2 . 11282 1 650 . 1 1 59 59 ILE N N 15 122.585 0.300 . 1 . . . . 59 ILE N . 11282 1 651 . 1 1 60 60 PRO HA H 1 4.351 0.030 . 1 . . . . 60 PRO HA . 11282 1 652 . 1 1 60 60 PRO HB2 H 1 1.847 0.030 . 2 . . . . 60 PRO HB2 . 11282 1 653 . 1 1 60 60 PRO HB3 H 1 2.243 0.030 . 2 . . . . 60 PRO HB3 . 11282 1 654 . 1 1 60 60 PRO HD2 H 1 3.623 0.030 . 2 . . . . 60 PRO HD2 . 11282 1 655 . 1 1 60 60 PRO HD3 H 1 3.832 0.030 . 2 . . . . 60 PRO HD3 . 11282 1 656 . 1 1 60 60 PRO HG2 H 1 1.942 0.030 . 2 . . . . 60 PRO HG2 . 11282 1 657 . 1 1 60 60 PRO HG3 H 1 1.994 0.030 . 2 . . . . 60 PRO HG3 . 11282 1 658 . 1 1 60 60 PRO C C 13 176.726 0.300 . 1 . . . . 60 PRO C . 11282 1 659 . 1 1 60 60 PRO CA C 13 63.461 0.300 . 1 . . . . 60 PRO CA . 11282 1 660 . 1 1 60 60 PRO CB C 13 32.066 0.300 . 1 . . . . 60 PRO CB . 11282 1 661 . 1 1 60 60 PRO CD C 13 51.259 0.300 . 1 . . . . 60 PRO CD . 11282 1 662 . 1 1 60 60 PRO CG C 13 27.494 0.300 . 1 . . . . 60 PRO CG . 11282 1 663 . 1 1 61 61 ASN H H 1 8.527 0.030 . 1 . . . . 61 ASN H . 11282 1 664 . 1 1 61 61 ASN HD21 H 1 6.803 0.030 . 2 . . . . 61 ASN HD21 . 11282 1 665 . 1 1 61 61 ASN HD22 H 1 7.493 0.030 . 2 . . . . 61 ASN HD22 . 11282 1 666 . 1 1 61 61 ASN C C 13 175.401 0.300 . 1 . . . . 61 ASN C . 11282 1 667 . 1 1 61 61 ASN CA C 13 53.450 0.300 . 1 . . . . 61 ASN CA . 11282 1 668 . 1 1 61 61 ASN CB C 13 38.738 0.300 . 1 . . . . 61 ASN CB . 11282 1 669 . 1 1 61 61 ASN N N 15 118.658 0.300 . 1 . . . . 61 ASN N . 11282 1 670 . 1 1 61 61 ASN ND2 N 15 112.330 0.300 . 1 . . . . 61 ASN ND2 . 11282 1 stop_ save_