data_11123 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11123 _Entry.Title ; Solution structure of the SANT domain of human SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily C member 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2011-04-01 _Entry.Original_release_date 2011-04-01 _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 N. Tochio . . . 11123 2 S. Koshiba . . . 11123 3 K. Satio . . . 11123 4 M. Inoue . . . 11123 5 T. Kigawa . . . 11123 6 S. Yokoyama . . . 11123 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)' . 11123 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11123 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 317 11123 '15N chemical shifts' 74 11123 '1H chemical shifts' 474 11123 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 . . 2011-04-01 2010-03-31 original author . 11123 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2YUS 'BMRB Entry Tracking System' 11123 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11123 _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 SANT domain of human SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily C member 1 ; _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 N. Tochio . . . 11123 1 2 S. Koshiba . . . 11123 1 3 K. Satio . . . 11123 1 4 M. Inoue . . . 11123 1 5 T. Kigawa . . . 11123 1 6 S. Yokoyama . . . 11123 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11123 _Assembly.ID 1 _Assembly.Name ; SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily C member 1 ; _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 'UNP residues 610-675, SANT domain' 1 $entity_1 A . yes native no no . . . 11123 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 2yus . . . . . . 11123 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11123 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'UNP residues 610-675, SANT domain' _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 ; GSSGSSGTLAKSKGASAGRE WTEQETLLLLEALEMYKDDW NKVSEHVGSRTQDECILHFL RLPIEDPYLENSDSGPSSG ; _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 79 _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 2YUS . "Solution Structure Of The Sant Domain Of Human SwiSNF- Related Matrix-Associated Actin-Dependent Regulator Of Chromatin Subfami" . . . . . 100.00 79 100.00 100.00 7.64e-49 . . . . 11123 1 2 no GB KPP63280 . "SWI/SNF complex subunit SMARCC1-like [Scleropages formosus]" . . . . . 81.01 1002 98.44 100.00 7.45e-35 . . . . 11123 1 3 no REF XP_012396604 . "PREDICTED: SWI/SNF complex subunit SMARCC1-like [Sarcophilus harrisii]" . . . . . 50.63 146 97.50 100.00 8.23e-21 . . . . 11123 1 4 no REF XP_013803672 . "PREDICTED: SWI/SNF complex subunit SMARCC1-like [Apteryx australis mantelli]" . . . . . 50.63 464 97.50 100.00 5.61e-20 . . . . 11123 1 5 no REF XP_013810017 . "PREDICTED: SWI/SNF complex subunit SMARCC1-like, partial [Apteryx australis mantelli]" . . . . . 50.63 137 97.50 100.00 6.37e-21 . . . . 11123 1 6 no REF XP_013837081 . "PREDICTED: SWI/SNF complex subunit SMARCC1-like [Sus scrofa]" . . . . . 50.63 473 97.50 100.00 9.70e-20 . . . . 11123 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'UNP residues 610-675, SANT domain' . 11123 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 . 11123 1 2 . SER . 11123 1 3 . SER . 11123 1 4 . GLY . 11123 1 5 . SER . 11123 1 6 . SER . 11123 1 7 . GLY . 11123 1 8 . THR . 11123 1 9 . LEU . 11123 1 10 . ALA . 11123 1 11 . LYS . 11123 1 12 . SER . 11123 1 13 . LYS . 11123 1 14 . GLY . 11123 1 15 . ALA . 11123 1 16 . SER . 11123 1 17 . ALA . 11123 1 18 . GLY . 11123 1 19 . ARG . 11123 1 20 . GLU . 11123 1 21 . TRP . 11123 1 22 . THR . 11123 1 23 . GLU . 11123 1 24 . GLN . 11123 1 25 . GLU . 11123 1 26 . THR . 11123 1 27 . LEU . 11123 1 28 . LEU . 11123 1 29 . LEU . 11123 1 30 . LEU . 11123 1 31 . GLU . 11123 1 32 . ALA . 11123 1 33 . LEU . 11123 1 34 . GLU . 11123 1 35 . MET . 11123 1 36 . TYR . 11123 1 37 . LYS . 11123 1 38 . ASP . 11123 1 39 . ASP . 11123 1 40 . TRP . 11123 1 41 . ASN . 11123 1 42 . LYS . 11123 1 43 . VAL . 11123 1 44 . SER . 11123 1 45 . GLU . 11123 1 46 . HIS . 11123 1 47 . VAL . 11123 1 48 . GLY . 11123 1 49 . SER . 11123 1 50 . ARG . 11123 1 51 . THR . 11123 1 52 . GLN . 11123 1 53 . ASP . 11123 1 54 . GLU . 11123 1 55 . CYS . 11123 1 56 . ILE . 11123 1 57 . LEU . 11123 1 58 . HIS . 11123 1 59 . PHE . 11123 1 60 . LEU . 11123 1 61 . ARG . 11123 1 62 . LEU . 11123 1 63 . PRO . 11123 1 64 . ILE . 11123 1 65 . GLU . 11123 1 66 . ASP . 11123 1 67 . PRO . 11123 1 68 . TYR . 11123 1 69 . LEU . 11123 1 70 . GLU . 11123 1 71 . ASN . 11123 1 72 . SER . 11123 1 73 . ASP . 11123 1 74 . SER . 11123 1 75 . GLY . 11123 1 76 . PRO . 11123 1 77 . SER . 11123 1 78 . SER . 11123 1 79 . GLY . 11123 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 11123 1 . SER 2 2 11123 1 . SER 3 3 11123 1 . GLY 4 4 11123 1 . SER 5 5 11123 1 . SER 6 6 11123 1 . GLY 7 7 11123 1 . THR 8 8 11123 1 . LEU 9 9 11123 1 . ALA 10 10 11123 1 . LYS 11 11 11123 1 . SER 12 12 11123 1 . LYS 13 13 11123 1 . GLY 14 14 11123 1 . ALA 15 15 11123 1 . SER 16 16 11123 1 . ALA 17 17 11123 1 . GLY 18 18 11123 1 . ARG 19 19 11123 1 . GLU 20 20 11123 1 . TRP 21 21 11123 1 . THR 22 22 11123 1 . GLU 23 23 11123 1 . GLN 24 24 11123 1 . GLU 25 25 11123 1 . THR 26 26 11123 1 . LEU 27 27 11123 1 . LEU 28 28 11123 1 . LEU 29 29 11123 1 . LEU 30 30 11123 1 . GLU 31 31 11123 1 . ALA 32 32 11123 1 . LEU 33 33 11123 1 . GLU 34 34 11123 1 . MET 35 35 11123 1 . TYR 36 36 11123 1 . LYS 37 37 11123 1 . ASP 38 38 11123 1 . ASP 39 39 11123 1 . TRP 40 40 11123 1 . ASN 41 41 11123 1 . LYS 42 42 11123 1 . VAL 43 43 11123 1 . SER 44 44 11123 1 . GLU 45 45 11123 1 . HIS 46 46 11123 1 . VAL 47 47 11123 1 . GLY 48 48 11123 1 . SER 49 49 11123 1 . ARG 50 50 11123 1 . THR 51 51 11123 1 . GLN 52 52 11123 1 . ASP 53 53 11123 1 . GLU 54 54 11123 1 . CYS 55 55 11123 1 . ILE 56 56 11123 1 . LEU 57 57 11123 1 . HIS 58 58 11123 1 . PHE 59 59 11123 1 . LEU 60 60 11123 1 . ARG 61 61 11123 1 . LEU 62 62 11123 1 . PRO 63 63 11123 1 . ILE 64 64 11123 1 . GLU 65 65 11123 1 . ASP 66 66 11123 1 . PRO 67 67 11123 1 . TYR 68 68 11123 1 . LEU 69 69 11123 1 . GLU 70 70 11123 1 . ASN 71 71 11123 1 . SER 72 72 11123 1 . ASP 73 73 11123 1 . SER 74 74 11123 1 . GLY 75 75 11123 1 . PRO 76 76 11123 1 . SER 77 77 11123 1 . SER 78 78 11123 1 . GLY 79 79 11123 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 11123 _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 . . . . . . . . . . . . . . . . . . . . . 11123 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 11123 _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 . . . . . . . . . . . . . . . . P050711-15 . . . . . . 11123 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11123 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0mM sample {U-15N,13C;} 20mM {d-Tris-HCl;} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O ; _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 'UNP residues 610-675, SANT domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.0 . . mM . . . . 11123 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11123 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11123 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11123 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11123 1 6 H2O . . . . . . solvent 90 . . % . . . . 11123 1 7 D2O . . . . . . solvent 10 . . % . . . . 11123 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 11123 _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 11123 1 pH 7.0 0.05 pH 11123 1 pressure 1 0.001 atm 11123 1 temperature 298 0.1 K 11123 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11123 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 11123 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11123 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11123 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20030801 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 11123 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11123 2 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 11123 _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.' . . 11123 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11123 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11123 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9820 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 11123 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11123 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11123 _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.' . . 11123 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11123 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 11123 _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 11123 _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 . . . 11123 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 11123 _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 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11123 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11123 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 11123 _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 . . . . . . . . . 11123 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11123 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11123 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 11123 _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 13C-separated NOESY' 1 $sample_1 isotropic 11123 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11123 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 . . 11123 1 2 $NMRPipe . . 11123 1 3 $NMRVIEW . . 11123 1 4 $Kujira . . 11123 1 5 $CYANA . . 11123 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 7 7 GLY HA2 H 1 4.052 0.030 . 2 . . . . 7 GLY HA2 . 11123 1 2 . 1 1 7 7 GLY C C 13 174.488 0.300 . 1 . . . . 7 GLY C . 11123 1 3 . 1 1 7 7 GLY CA C 13 45.501 0.300 . 1 . . . . 7 GLY CA . 11123 1 4 . 1 1 8 8 THR H H 1 8.084 0.030 . 1 . . . . 8 THR H . 11123 1 5 . 1 1 8 8 THR HA H 1 4.321 0.030 . 1 . . . . 8 THR HA . 11123 1 6 . 1 1 8 8 THR HB H 1 4.226 0.030 . 1 . . . . 8 THR HB . 11123 1 7 . 1 1 8 8 THR HG21 H 1 1.222 0.030 . 1 . . . . 8 THR HG2 . 11123 1 8 . 1 1 8 8 THR HG22 H 1 1.222 0.030 . 1 . . . . 8 THR HG2 . 11123 1 9 . 1 1 8 8 THR HG23 H 1 1.222 0.030 . 1 . . . . 8 THR HG2 . 11123 1 10 . 1 1 8 8 THR C C 13 174.827 0.300 . 1 . . . . 8 THR C . 11123 1 11 . 1 1 8 8 THR CA C 13 62.105 0.300 . 1 . . . . 8 THR CA . 11123 1 12 . 1 1 8 8 THR CB C 13 69.772 0.300 . 1 . . . . 8 THR CB . 11123 1 13 . 1 1 8 8 THR CG2 C 13 21.665 0.300 . 1 . . . . 8 THR CG2 . 11123 1 14 . 1 1 8 8 THR N N 15 114.191 0.300 . 1 . . . . 8 THR N . 11123 1 15 . 1 1 9 9 LEU H H 1 8.254 0.030 . 1 . . . . 9 LEU H . 11123 1 16 . 1 1 9 9 LEU HA H 1 4.354 0.030 . 1 . . . . 9 LEU HA . 11123 1 17 . 1 1 9 9 LEU HB2 H 1 1.671 0.030 . 2 . . . . 9 LEU HB2 . 11123 1 18 . 1 1 9 9 LEU HD11 H 1 0.940 0.030 . 1 . . . . 9 LEU HD1 . 11123 1 19 . 1 1 9 9 LEU HD12 H 1 0.940 0.030 . 1 . . . . 9 LEU HD1 . 11123 1 20 . 1 1 9 9 LEU HD13 H 1 0.940 0.030 . 1 . . . . 9 LEU HD1 . 11123 1 21 . 1 1 9 9 LEU HD21 H 1 0.890 0.030 . 1 . . . . 9 LEU HD2 . 11123 1 22 . 1 1 9 9 LEU HD22 H 1 0.890 0.030 . 1 . . . . 9 LEU HD2 . 11123 1 23 . 1 1 9 9 LEU HD23 H 1 0.890 0.030 . 1 . . . . 9 LEU HD2 . 11123 1 24 . 1 1 9 9 LEU HG H 1 1.663 0.030 . 1 . . . . 9 LEU HG . 11123 1 25 . 1 1 9 9 LEU C C 13 177.294 0.300 . 1 . . . . 9 LEU C . 11123 1 26 . 1 1 9 9 LEU CA C 13 55.417 0.300 . 1 . . . . 9 LEU CA . 11123 1 27 . 1 1 9 9 LEU CB C 13 42.325 0.300 . 1 . . . . 9 LEU CB . 11123 1 28 . 1 1 9 9 LEU CD1 C 13 24.880 0.300 . 2 . . . . 9 LEU CD1 . 11123 1 29 . 1 1 9 9 LEU CD2 C 13 23.679 0.300 . 2 . . . . 9 LEU CD2 . 11123 1 30 . 1 1 9 9 LEU CG C 13 27.140 0.300 . 1 . . . . 9 LEU CG . 11123 1 31 . 1 1 9 9 LEU N N 15 124.664 0.300 . 1 . . . . 9 LEU N . 11123 1 32 . 1 1 10 10 ALA H H 1 8.244 0.030 . 1 . . . . 10 ALA H . 11123 1 33 . 1 1 10 10 ALA HA H 1 4.287 0.030 . 1 . . . . 10 ALA HA . 11123 1 34 . 1 1 10 10 ALA HB1 H 1 1.404 0.030 . 1 . . . . 10 ALA HB . 11123 1 35 . 1 1 10 10 ALA HB2 H 1 1.404 0.030 . 1 . . . . 10 ALA HB . 11123 1 36 . 1 1 10 10 ALA HB3 H 1 1.404 0.030 . 1 . . . . 10 ALA HB . 11123 1 37 . 1 1 10 10 ALA C C 13 177.903 0.300 . 1 . . . . 10 ALA C . 11123 1 38 . 1 1 10 10 ALA CA C 13 52.770 0.300 . 1 . . . . 10 ALA CA . 11123 1 39 . 1 1 10 10 ALA CB C 13 19.150 0.300 . 1 . . . . 10 ALA CB . 11123 1 40 . 1 1 10 10 ALA N N 15 124.736 0.300 . 1 . . . . 10 ALA N . 11123 1 41 . 1 1 11 11 LYS H H 1 8.229 0.030 . 1 . . . . 11 LYS H . 11123 1 42 . 1 1 11 11 LYS HA H 1 4.337 0.030 . 1 . . . . 11 LYS HA . 11123 1 43 . 1 1 11 11 LYS HB2 H 1 1.887 0.030 . 2 . . . . 11 LYS HB2 . 11123 1 44 . 1 1 11 11 LYS HB3 H 1 1.795 0.030 . 2 . . . . 11 LYS HB3 . 11123 1 45 . 1 1 11 11 LYS HD2 H 1 1.704 0.030 . 2 . . . . 11 LYS HD2 . 11123 1 46 . 1 1 11 11 LYS HE2 H 1 3.017 0.030 . 2 . . . . 11 LYS HE2 . 11123 1 47 . 1 1 11 11 LYS HG2 H 1 1.469 0.030 . 2 . . . . 11 LYS HG2 . 11123 1 48 . 1 1 11 11 LYS C C 13 176.831 0.300 . 1 . . . . 11 LYS C . 11123 1 49 . 1 1 11 11 LYS CA C 13 56.552 0.300 . 1 . . . . 11 LYS CA . 11123 1 50 . 1 1 11 11 LYS CB C 13 32.990 0.300 . 1 . . . . 11 LYS CB . 11123 1 51 . 1 1 11 11 LYS CD C 13 29.163 0.300 . 1 . . . . 11 LYS CD . 11123 1 52 . 1 1 11 11 LYS CE C 13 42.193 0.300 . 1 . . . . 11 LYS CE . 11123 1 53 . 1 1 11 11 LYS CG C 13 24.714 0.300 . 1 . . . . 11 LYS CG . 11123 1 54 . 1 1 11 11 LYS N N 15 120.262 0.300 . 1 . . . . 11 LYS N . 11123 1 55 . 1 1 12 12 SER H H 1 8.253 0.030 . 1 . . . . 12 SER H . 11123 1 56 . 1 1 12 12 SER N N 15 116.655 0.300 . 1 . . . . 12 SER N . 11123 1 57 . 1 1 13 13 LYS HA H 1 4.339 0.030 . 1 . . . . 13 LYS HA . 11123 1 58 . 1 1 13 13 LYS HB2 H 1 1.886 0.030 . 2 . . . . 13 LYS HB2 . 11123 1 59 . 1 1 13 13 LYS HB3 H 1 1.795 0.030 . 2 . . . . 13 LYS HB3 . 11123 1 60 . 1 1 13 13 LYS HD2 H 1 1.704 0.030 . 2 . . . . 13 LYS HD2 . 11123 1 61 . 1 1 13 13 LYS HE2 H 1 3.018 0.030 . 2 . . . . 13 LYS HE2 . 11123 1 62 . 1 1 13 13 LYS HG2 H 1 1.474 0.030 . 2 . . . . 13 LYS HG2 . 11123 1 63 . 1 1 13 13 LYS C C 13 177.159 0.300 . 1 . . . . 13 LYS C . 11123 1 64 . 1 1 13 13 LYS CA C 13 56.611 0.300 . 1 . . . . 13 LYS CA . 11123 1 65 . 1 1 13 13 LYS CB C 13 32.904 0.300 . 1 . . . . 13 LYS CB . 11123 1 66 . 1 1 13 13 LYS CD C 13 29.081 0.300 . 1 . . . . 13 LYS CD . 11123 1 67 . 1 1 13 13 LYS CE C 13 42.183 0.300 . 1 . . . . 13 LYS CE . 11123 1 68 . 1 1 13 13 LYS CG C 13 24.796 0.300 . 1 . . . . 13 LYS CG . 11123 1 69 . 1 1 14 14 GLY H H 1 8.396 0.030 . 1 . . . . 14 GLY H . 11123 1 70 . 1 1 14 14 GLY HA2 H 1 3.956 0.030 . 2 . . . . 14 GLY HA2 . 11123 1 71 . 1 1 14 14 GLY C C 13 173.972 0.300 . 1 . . . . 14 GLY C . 11123 1 72 . 1 1 14 14 GLY CA C 13 45.211 0.300 . 1 . . . . 14 GLY CA . 11123 1 73 . 1 1 14 14 GLY N N 15 109.773 0.300 . 1 . . . . 14 GLY N . 11123 1 74 . 1 1 15 15 ALA H H 1 8.215 0.030 . 1 . . . . 15 ALA H . 11123 1 75 . 1 1 15 15 ALA HA H 1 4.373 0.030 . 1 . . . . 15 ALA HA . 11123 1 76 . 1 1 15 15 ALA HB1 H 1 1.431 0.030 . 1 . . . . 15 ALA HB . 11123 1 77 . 1 1 15 15 ALA HB2 H 1 1.431 0.030 . 1 . . . . 15 ALA HB . 11123 1 78 . 1 1 15 15 ALA HB3 H 1 1.431 0.030 . 1 . . . . 15 ALA HB . 11123 1 79 . 1 1 15 15 ALA C C 13 178.068 0.300 . 1 . . . . 15 ALA C . 11123 1 80 . 1 1 15 15 ALA CA C 13 52.632 0.300 . 1 . . . . 15 ALA CA . 11123 1 81 . 1 1 15 15 ALA CB C 13 19.450 0.300 . 1 . . . . 15 ALA CB . 11123 1 82 . 1 1 15 15 ALA N N 15 123.885 0.300 . 1 . . . . 15 ALA N . 11123 1 83 . 1 1 16 16 SER H H 1 8.360 0.030 . 1 . . . . 16 SER H . 11123 1 84 . 1 1 16 16 SER HA H 1 4.457 0.030 . 1 . . . . 16 SER HA . 11123 1 85 . 1 1 16 16 SER HB2 H 1 3.918 0.030 . 1 . . . . 16 SER HB2 . 11123 1 86 . 1 1 16 16 SER HB3 H 1 3.918 0.030 . 1 . . . . 16 SER HB3 . 11123 1 87 . 1 1 16 16 SER C C 13 174.388 0.300 . 1 . . . . 16 SER C . 11123 1 88 . 1 1 16 16 SER CA C 13 58.425 0.300 . 1 . . . . 16 SER CA . 11123 1 89 . 1 1 16 16 SER CB C 13 63.929 0.300 . 1 . . . . 16 SER CB . 11123 1 90 . 1 1 16 16 SER N N 15 115.155 0.300 . 1 . . . . 16 SER N . 11123 1 91 . 1 1 17 17 ALA H H 1 8.325 0.030 . 1 . . . . 17 ALA H . 11123 1 92 . 1 1 17 17 ALA HA H 1 4.381 0.030 . 1 . . . . 17 ALA HA . 11123 1 93 . 1 1 17 17 ALA HB1 H 1 1.438 0.030 . 1 . . . . 17 ALA HB . 11123 1 94 . 1 1 17 17 ALA HB2 H 1 1.438 0.030 . 1 . . . . 17 ALA HB . 11123 1 95 . 1 1 17 17 ALA HB3 H 1 1.438 0.030 . 1 . . . . 17 ALA HB . 11123 1 96 . 1 1 17 17 ALA C C 13 178.163 0.300 . 1 . . . . 17 ALA C . 11123 1 97 . 1 1 17 17 ALA CA C 13 52.760 0.300 . 1 . . . . 17 ALA CA . 11123 1 98 . 1 1 17 17 ALA CB C 13 19.310 0.300 . 1 . . . . 17 ALA CB . 11123 1 99 . 1 1 17 17 ALA N N 15 125.904 0.300 . 1 . . . . 17 ALA N . 11123 1 100 . 1 1 18 18 GLY H H 1 8.396 0.030 . 1 . . . . 18 GLY H . 11123 1 101 . 1 1 18 18 GLY HA2 H 1 3.994 0.030 . 1 . . . . 18 GLY HA2 . 11123 1 102 . 1 1 18 18 GLY HA3 H 1 3.994 0.030 . 1 . . . . 18 GLY HA3 . 11123 1 103 . 1 1 18 18 GLY C C 13 173.919 0.300 . 1 . . . . 18 GLY C . 11123 1 104 . 1 1 18 18 GLY CA C 13 45.214 0.300 . 1 . . . . 18 GLY CA . 11123 1 105 . 1 1 18 18 GLY N N 15 108.259 0.300 . 1 . . . . 18 GLY N . 11123 1 106 . 1 1 19 19 ARG H H 1 8.319 0.030 . 1 . . . . 19 ARG H . 11123 1 107 . 1 1 19 19 ARG HA H 1 4.405 0.030 . 1 . . . . 19 ARG HA . 11123 1 108 . 1 1 19 19 ARG HB2 H 1 1.852 0.030 . 2 . . . . 19 ARG HB2 . 11123 1 109 . 1 1 19 19 ARG HB3 H 1 1.737 0.030 . 2 . . . . 19 ARG HB3 . 11123 1 110 . 1 1 19 19 ARG HD2 H 1 3.280 0.030 . 2 . . . . 19 ARG HD2 . 11123 1 111 . 1 1 19 19 ARG HD3 H 1 3.188 0.030 . 2 . . . . 19 ARG HD3 . 11123 1 112 . 1 1 19 19 ARG HG2 H 1 1.633 0.030 . 1 . . . . 19 ARG HG2 . 11123 1 113 . 1 1 19 19 ARG HG3 H 1 1.633 0.030 . 1 . . . . 19 ARG HG3 . 11123 1 114 . 1 1 19 19 ARG C C 13 177.530 0.300 . 1 . . . . 19 ARG C . 11123 1 115 . 1 1 19 19 ARG CA C 13 55.904 0.300 . 1 . . . . 19 ARG CA . 11123 1 116 . 1 1 19 19 ARG CB C 13 30.882 0.300 . 1 . . . . 19 ARG CB . 11123 1 117 . 1 1 19 19 ARG CD C 13 43.256 0.300 . 1 . . . . 19 ARG CD . 11123 1 118 . 1 1 19 19 ARG CG C 13 27.280 0.300 . 1 . . . . 19 ARG CG . 11123 1 119 . 1 1 19 19 ARG N N 15 121.266 0.300 . 1 . . . . 19 ARG N . 11123 1 120 . 1 1 20 20 GLU H H 1 8.925 0.030 . 1 . . . . 20 GLU H . 11123 1 121 . 1 1 20 20 GLU HA H 1 4.338 0.030 . 1 . . . . 20 GLU HA . 11123 1 122 . 1 1 20 20 GLU HB2 H 1 2.117 0.030 . 2 . . . . 20 GLU HB2 . 11123 1 123 . 1 1 20 20 GLU HB3 H 1 2.028 0.030 . 2 . . . . 20 GLU HB3 . 11123 1 124 . 1 1 20 20 GLU HG2 H 1 2.468 0.030 . 2 . . . . 20 GLU HG2 . 11123 1 125 . 1 1 20 20 GLU HG3 H 1 2.432 0.030 . 2 . . . . 20 GLU HG3 . 11123 1 126 . 1 1 20 20 GLU C C 13 177.293 0.300 . 1 . . . . 20 GLU C . 11123 1 127 . 1 1 20 20 GLU CA C 13 57.328 0.300 . 1 . . . . 20 GLU CA . 11123 1 128 . 1 1 20 20 GLU CB C 13 29.881 0.300 . 1 . . . . 20 GLU CB . 11123 1 129 . 1 1 20 20 GLU CG C 13 36.305 0.300 . 1 . . . . 20 GLU CG . 11123 1 130 . 1 1 20 20 GLU N N 15 126.956 0.300 . 1 . . . . 20 GLU N . 11123 1 131 . 1 1 21 21 TRP H H 1 9.168 0.030 . 1 . . . . 21 TRP H . 11123 1 132 . 1 1 21 21 TRP HA H 1 4.384 0.030 . 1 . . . . 21 TRP HA . 11123 1 133 . 1 1 21 21 TRP HB2 H 1 3.061 0.030 . 2 . . . . 21 TRP HB2 . 11123 1 134 . 1 1 21 21 TRP HB3 H 1 2.773 0.030 . 2 . . . . 21 TRP HB3 . 11123 1 135 . 1 1 21 21 TRP HD1 H 1 7.160 0.030 . 1 . . . . 21 TRP HD1 . 11123 1 136 . 1 1 21 21 TRP HE1 H 1 10.096 0.030 . 1 . . . . 21 TRP HE1 . 11123 1 137 . 1 1 21 21 TRP HE3 H 1 7.305 0.030 . 1 . . . . 21 TRP HE3 . 11123 1 138 . 1 1 21 21 TRP HH2 H 1 7.438 0.030 . 1 . . . . 21 TRP HH2 . 11123 1 139 . 1 1 21 21 TRP HZ2 H 1 7.004 0.030 . 1 . . . . 21 TRP HZ2 . 11123 1 140 . 1 1 21 21 TRP HZ3 H 1 7.034 0.030 . 1 . . . . 21 TRP HZ3 . 11123 1 141 . 1 1 21 21 TRP C C 13 178.434 0.300 . 1 . . . . 21 TRP C . 11123 1 142 . 1 1 21 21 TRP CA C 13 58.588 0.300 . 1 . . . . 21 TRP CA . 11123 1 143 . 1 1 21 21 TRP CB C 13 28.048 0.300 . 1 . . . . 21 TRP CB . 11123 1 144 . 1 1 21 21 TRP CD1 C 13 125.824 0.300 . 1 . . . . 21 TRP CD1 . 11123 1 145 . 1 1 21 21 TRP CE3 C 13 121.990 0.300 . 1 . . . . 21 TRP CE3 . 11123 1 146 . 1 1 21 21 TRP CH2 C 13 123.749 0.300 . 1 . . . . 21 TRP CH2 . 11123 1 147 . 1 1 21 21 TRP CZ2 C 13 112.567 0.300 . 1 . . . . 21 TRP CZ2 . 11123 1 148 . 1 1 21 21 TRP CZ3 C 13 121.130 0.300 . 1 . . . . 21 TRP CZ3 . 11123 1 149 . 1 1 21 21 TRP N N 15 125.766 0.300 . 1 . . . . 21 TRP N . 11123 1 150 . 1 1 21 21 TRP NE1 N 15 129.317 0.300 . 1 . . . . 21 TRP NE1 . 11123 1 151 . 1 1 22 22 THR H H 1 9.121 0.030 . 1 . . . . 22 THR H . 11123 1 152 . 1 1 22 22 THR HA H 1 4.633 0.030 . 1 . . . . 22 THR HA . 11123 1 153 . 1 1 22 22 THR HB H 1 4.862 0.030 . 1 . . . . 22 THR HB . 11123 1 154 . 1 1 22 22 THR HG21 H 1 1.349 0.030 . 1 . . . . 22 THR HG2 . 11123 1 155 . 1 1 22 22 THR HG22 H 1 1.349 0.030 . 1 . . . . 22 THR HG2 . 11123 1 156 . 1 1 22 22 THR HG23 H 1 1.349 0.030 . 1 . . . . 22 THR HG2 . 11123 1 157 . 1 1 22 22 THR C C 13 175.907 0.300 . 1 . . . . 22 THR C . 11123 1 158 . 1 1 22 22 THR CA C 13 60.295 0.300 . 1 . . . . 22 THR CA . 11123 1 159 . 1 1 22 22 THR CB C 13 71.460 0.300 . 1 . . . . 22 THR CB . 11123 1 160 . 1 1 22 22 THR CG2 C 13 21.912 0.300 . 1 . . . . 22 THR CG2 . 11123 1 161 . 1 1 22 22 THR N N 15 115.907 0.300 . 1 . . . . 22 THR N . 11123 1 162 . 1 1 23 23 GLU H H 1 9.205 0.030 . 1 . . . . 23 GLU H . 11123 1 163 . 1 1 23 23 GLU HA H 1 4.216 0.030 . 1 . . . . 23 GLU HA . 11123 1 164 . 1 1 23 23 GLU HB2 H 1 2.200 0.030 . 2 . . . . 23 GLU HB2 . 11123 1 165 . 1 1 23 23 GLU HB3 H 1 2.134 0.030 . 2 . . . . 23 GLU HB3 . 11123 1 166 . 1 1 23 23 GLU HG2 H 1 2.466 0.030 . 2 . . . . 23 GLU HG2 . 11123 1 167 . 1 1 23 23 GLU HG3 H 1 2.367 0.030 . 2 . . . . 23 GLU HG3 . 11123 1 168 . 1 1 23 23 GLU C C 13 178.940 0.300 . 1 . . . . 23 GLU C . 11123 1 169 . 1 1 23 23 GLU CA C 13 60.025 0.300 . 1 . . . . 23 GLU CA . 11123 1 170 . 1 1 23 23 GLU CB C 13 29.581 0.300 . 1 . . . . 23 GLU CB . 11123 1 171 . 1 1 23 23 GLU CG C 13 36.548 0.300 . 1 . . . . 23 GLU CG . 11123 1 172 . 1 1 23 23 GLU N N 15 122.268 0.300 . 1 . . . . 23 GLU N . 11123 1 173 . 1 1 24 24 GLN H H 1 8.440 0.030 . 1 . . . . 24 GLN H . 11123 1 174 . 1 1 24 24 GLN HA H 1 4.160 0.030 . 1 . . . . 24 GLN HA . 11123 1 175 . 1 1 24 24 GLN HB2 H 1 2.209 0.030 . 2 . . . . 24 GLN HB2 . 11123 1 176 . 1 1 24 24 GLN HB3 H 1 2.064 0.030 . 2 . . . . 24 GLN HB3 . 11123 1 177 . 1 1 24 24 GLN HE21 H 1 7.492 0.030 . 2 . . . . 24 GLN HE21 . 11123 1 178 . 1 1 24 24 GLN HE22 H 1 7.005 0.030 . 2 . . . . 24 GLN HE22 . 11123 1 179 . 1 1 24 24 GLN HG2 H 1 2.479 0.030 . 2 . . . . 24 GLN HG2 . 11123 1 180 . 1 1 24 24 GLN HG3 H 1 2.541 0.030 . 2 . . . . 24 GLN HG3 . 11123 1 181 . 1 1 24 24 GLN C C 13 178.733 0.300 . 1 . . . . 24 GLN C . 11123 1 182 . 1 1 24 24 GLN CA C 13 59.396 0.300 . 1 . . . . 24 GLN CA . 11123 1 183 . 1 1 24 24 GLN CB C 13 28.267 0.300 . 1 . . . . 24 GLN CB . 11123 1 184 . 1 1 24 24 GLN CG C 13 34.180 0.300 . 1 . . . . 24 GLN CG . 11123 1 185 . 1 1 24 24 GLN N N 15 117.587 0.300 . 1 . . . . 24 GLN N . 11123 1 186 . 1 1 24 24 GLN NE2 N 15 112.325 0.300 . 1 . . . . 24 GLN NE2 . 11123 1 187 . 1 1 25 25 GLU H H 1 8.030 0.030 . 1 . . . . 25 GLU H . 11123 1 188 . 1 1 25 25 GLU HA H 1 4.035 0.030 . 1 . . . . 25 GLU HA . 11123 1 189 . 1 1 25 25 GLU HB2 H 1 2.463 0.030 . 2 . . . . 25 GLU HB2 . 11123 1 190 . 1 1 25 25 GLU HB3 H 1 2.097 0.030 . 2 . . . . 25 GLU HB3 . 11123 1 191 . 1 1 25 25 GLU HG2 H 1 1.838 0.030 . 2 . . . . 25 GLU HG2 . 11123 1 192 . 1 1 25 25 GLU HG3 H 1 2.490 0.030 . 2 . . . . 25 GLU HG3 . 11123 1 193 . 1 1 25 25 GLU C C 13 178.878 0.300 . 1 . . . . 25 GLU C . 11123 1 194 . 1 1 25 25 GLU CA C 13 60.505 0.300 . 1 . . . . 25 GLU CA . 11123 1 195 . 1 1 25 25 GLU CB C 13 31.781 0.300 . 1 . . . . 25 GLU CB . 11123 1 196 . 1 1 25 25 GLU CG C 13 37.940 0.300 . 1 . . . . 25 GLU CG . 11123 1 197 . 1 1 25 25 GLU N N 15 119.625 0.300 . 1 . . . . 25 GLU N . 11123 1 198 . 1 1 26 26 THR H H 1 8.629 0.030 . 1 . . . . 26 THR H . 11123 1 199 . 1 1 26 26 THR HA H 1 4.138 0.030 . 1 . . . . 26 THR HA . 11123 1 200 . 1 1 26 26 THR HB H 1 4.541 0.030 . 1 . . . . 26 THR HB . 11123 1 201 . 1 1 26 26 THR HG21 H 1 1.347 0.030 . 1 . . . . 26 THR HG2 . 11123 1 202 . 1 1 26 26 THR HG22 H 1 1.347 0.030 . 1 . . . . 26 THR HG2 . 11123 1 203 . 1 1 26 26 THR HG23 H 1 1.347 0.030 . 1 . . . . 26 THR HG2 . 11123 1 204 . 1 1 26 26 THR C C 13 175.875 0.300 . 1 . . . . 26 THR C . 11123 1 205 . 1 1 26 26 THR CA C 13 68.211 0.300 . 1 . . . . 26 THR CA . 11123 1 206 . 1 1 26 26 THR CB C 13 68.665 0.300 . 1 . . . . 26 THR CB . 11123 1 207 . 1 1 26 26 THR CG2 C 13 22.694 0.300 . 1 . . . . 26 THR CG2 . 11123 1 208 . 1 1 26 26 THR N N 15 117.610 0.300 . 1 . . . . 26 THR N . 11123 1 209 . 1 1 27 27 LEU H H 1 8.434 0.030 . 1 . . . . 27 LEU H . 11123 1 210 . 1 1 27 27 LEU HA H 1 4.180 0.030 . 1 . . . . 27 LEU HA . 11123 1 211 . 1 1 27 27 LEU HB2 H 1 2.025 0.030 . 2 . . . . 27 LEU HB2 . 11123 1 212 . 1 1 27 27 LEU HB3 H 1 1.697 0.030 . 2 . . . . 27 LEU HB3 . 11123 1 213 . 1 1 27 27 LEU HD11 H 1 0.990 0.030 . 1 . . . . 27 LEU HD1 . 11123 1 214 . 1 1 27 27 LEU HD12 H 1 0.990 0.030 . 1 . . . . 27 LEU HD1 . 11123 1 215 . 1 1 27 27 LEU HD13 H 1 0.990 0.030 . 1 . . . . 27 LEU HD1 . 11123 1 216 . 1 1 27 27 LEU HD21 H 1 0.971 0.030 . 1 . . . . 27 LEU HD2 . 11123 1 217 . 1 1 27 27 LEU HD22 H 1 0.971 0.030 . 1 . . . . 27 LEU HD2 . 11123 1 218 . 1 1 27 27 LEU HD23 H 1 0.971 0.030 . 1 . . . . 27 LEU HD2 . 11123 1 219 . 1 1 27 27 LEU HG H 1 1.944 0.030 . 1 . . . . 27 LEU HG . 11123 1 220 . 1 1 27 27 LEU C C 13 180.818 0.300 . 1 . . . . 27 LEU C . 11123 1 221 . 1 1 27 27 LEU CA C 13 58.889 0.300 . 1 . . . . 27 LEU CA . 11123 1 222 . 1 1 27 27 LEU CB C 13 41.573 0.300 . 1 . . . . 27 LEU CB . 11123 1 223 . 1 1 27 27 LEU CD1 C 13 25.538 0.300 . 2 . . . . 27 LEU CD1 . 11123 1 224 . 1 1 27 27 LEU CD2 C 13 23.231 0.300 . 2 . . . . 27 LEU CD2 . 11123 1 225 . 1 1 27 27 LEU CG C 13 27.017 0.300 . 1 . . . . 27 LEU CG . 11123 1 226 . 1 1 27 27 LEU N N 15 121.576 0.300 . 1 . . . . 27 LEU N . 11123 1 227 . 1 1 28 28 LEU H H 1 8.209 0.030 . 1 . . . . 28 LEU H . 11123 1 228 . 1 1 28 28 LEU HA H 1 4.359 0.030 . 1 . . . . 28 LEU HA . 11123 1 229 . 1 1 28 28 LEU HB2 H 1 2.420 0.030 . 2 . . . . 28 LEU HB2 . 11123 1 230 . 1 1 28 28 LEU HB3 H 1 1.479 0.030 . 2 . . . . 28 LEU HB3 . 11123 1 231 . 1 1 28 28 LEU HD11 H 1 1.081 0.030 . 1 . . . . 28 LEU HD1 . 11123 1 232 . 1 1 28 28 LEU HD12 H 1 1.081 0.030 . 1 . . . . 28 LEU HD1 . 11123 1 233 . 1 1 28 28 LEU HD13 H 1 1.081 0.030 . 1 . . . . 28 LEU HD1 . 11123 1 234 . 1 1 28 28 LEU HD21 H 1 0.896 0.030 . 1 . . . . 28 LEU HD2 . 11123 1 235 . 1 1 28 28 LEU HD22 H 1 0.896 0.030 . 1 . . . . 28 LEU HD2 . 11123 1 236 . 1 1 28 28 LEU HD23 H 1 0.896 0.030 . 1 . . . . 28 LEU HD2 . 11123 1 237 . 1 1 28 28 LEU HG H 1 1.960 0.030 . 1 . . . . 28 LEU HG . 11123 1 238 . 1 1 28 28 LEU C C 13 179.298 0.300 . 1 . . . . 28 LEU C . 11123 1 239 . 1 1 28 28 LEU CA C 13 58.231 0.300 . 1 . . . . 28 LEU CA . 11123 1 240 . 1 1 28 28 LEU CB C 13 43.229 0.300 . 1 . . . . 28 LEU CB . 11123 1 241 . 1 1 28 28 LEU CD1 C 13 26.021 0.300 . 2 . . . . 28 LEU CD1 . 11123 1 242 . 1 1 28 28 LEU CD2 C 13 23.160 0.300 . 2 . . . . 28 LEU CD2 . 11123 1 243 . 1 1 28 28 LEU CG C 13 27.350 0.300 . 1 . . . . 28 LEU CG . 11123 1 244 . 1 1 28 28 LEU N N 15 120.537 0.300 . 1 . . . . 28 LEU N . 11123 1 245 . 1 1 29 29 LEU H H 1 8.539 0.030 . 1 . . . . 29 LEU H . 11123 1 246 . 1 1 29 29 LEU HA H 1 4.116 0.030 . 1 . . . . 29 LEU HA . 11123 1 247 . 1 1 29 29 LEU HB2 H 1 2.689 0.030 . 2 . . . . 29 LEU HB2 . 11123 1 248 . 1 1 29 29 LEU HB3 H 1 2.064 0.030 . 2 . . . . 29 LEU HB3 . 11123 1 249 . 1 1 29 29 LEU HD11 H 1 1.058 0.030 . 1 . . . . 29 LEU HD1 . 11123 1 250 . 1 1 29 29 LEU HD12 H 1 1.058 0.030 . 1 . . . . 29 LEU HD1 . 11123 1 251 . 1 1 29 29 LEU HD13 H 1 1.058 0.030 . 1 . . . . 29 LEU HD1 . 11123 1 252 . 1 1 29 29 LEU HD21 H 1 1.269 0.030 . 1 . . . . 29 LEU HD2 . 11123 1 253 . 1 1 29 29 LEU HD22 H 1 1.269 0.030 . 1 . . . . 29 LEU HD2 . 11123 1 254 . 1 1 29 29 LEU HD23 H 1 1.269 0.030 . 1 . . . . 29 LEU HD2 . 11123 1 255 . 1 1 29 29 LEU HG H 1 1.787 0.030 . 1 . . . . 29 LEU HG . 11123 1 256 . 1 1 29 29 LEU C C 13 177.819 0.300 . 1 . . . . 29 LEU C . 11123 1 257 . 1 1 29 29 LEU CA C 13 58.781 0.300 . 1 . . . . 29 LEU CA . 11123 1 258 . 1 1 29 29 LEU CB C 13 41.818 0.300 . 1 . . . . 29 LEU CB . 11123 1 259 . 1 1 29 29 LEU CD1 C 13 27.390 0.300 . 2 . . . . 29 LEU CD1 . 11123 1 260 . 1 1 29 29 LEU CD2 C 13 25.185 0.300 . 2 . . . . 29 LEU CD2 . 11123 1 261 . 1 1 29 29 LEU CG C 13 27.582 0.300 . 1 . . . . 29 LEU CG . 11123 1 262 . 1 1 29 29 LEU N N 15 122.529 0.300 . 1 . . . . 29 LEU N . 11123 1 263 . 1 1 30 30 LEU H H 1 8.410 0.030 . 1 . . . . 30 LEU H . 11123 1 264 . 1 1 30 30 LEU HA H 1 4.092 0.030 . 1 . . . . 30 LEU HA . 11123 1 265 . 1 1 30 30 LEU HB2 H 1 2.022 0.030 . 2 . . . . 30 LEU HB2 . 11123 1 266 . 1 1 30 30 LEU HB3 H 1 1.603 0.030 . 2 . . . . 30 LEU HB3 . 11123 1 267 . 1 1 30 30 LEU HD11 H 1 0.992 0.030 . 1 . . . . 30 LEU HD1 . 11123 1 268 . 1 1 30 30 LEU HD12 H 1 0.992 0.030 . 1 . . . . 30 LEU HD1 . 11123 1 269 . 1 1 30 30 LEU HD13 H 1 0.992 0.030 . 1 . . . . 30 LEU HD1 . 11123 1 270 . 1 1 30 30 LEU HD21 H 1 0.970 0.030 . 1 . . . . 30 LEU HD2 . 11123 1 271 . 1 1 30 30 LEU HD22 H 1 0.970 0.030 . 1 . . . . 30 LEU HD2 . 11123 1 272 . 1 1 30 30 LEU HD23 H 1 0.970 0.030 . 1 . . . . 30 LEU HD2 . 11123 1 273 . 1 1 30 30 LEU HG H 1 2.040 0.030 . 1 . . . . 30 LEU HG . 11123 1 274 . 1 1 30 30 LEU C C 13 180.671 0.300 . 1 . . . . 30 LEU C . 11123 1 275 . 1 1 30 30 LEU CA C 13 58.533 0.300 . 1 . . . . 30 LEU CA . 11123 1 276 . 1 1 30 30 LEU CB C 13 41.202 0.300 . 1 . . . . 30 LEU CB . 11123 1 277 . 1 1 30 30 LEU CD1 C 13 25.569 0.300 . 2 . . . . 30 LEU CD1 . 11123 1 278 . 1 1 30 30 LEU CD2 C 13 22.408 0.300 . 2 . . . . 30 LEU CD2 . 11123 1 279 . 1 1 30 30 LEU CG C 13 27.137 0.300 . 1 . . . . 30 LEU CG . 11123 1 280 . 1 1 30 30 LEU N N 15 118.210 0.300 . 1 . . . . 30 LEU N . 11123 1 281 . 1 1 31 31 GLU H H 1 8.302 0.030 . 1 . . . . 31 GLU H . 11123 1 282 . 1 1 31 31 GLU HA H 1 4.104 0.030 . 1 . . . . 31 GLU HA . 11123 1 283 . 1 1 31 31 GLU HB2 H 1 2.329 0.030 . 1 . . . . 31 GLU HB2 . 11123 1 284 . 1 1 31 31 GLU HB3 H 1 2.329 0.030 . 1 . . . . 31 GLU HB3 . 11123 1 285 . 1 1 31 31 GLU HG2 H 1 2.397 0.030 . 2 . . . . 31 GLU HG2 . 11123 1 286 . 1 1 31 31 GLU HG3 H 1 2.264 0.030 . 2 . . . . 31 GLU HG3 . 11123 1 287 . 1 1 31 31 GLU C C 13 178.702 0.300 . 1 . . . . 31 GLU C . 11123 1 288 . 1 1 31 31 GLU CA C 13 59.081 0.300 . 1 . . . . 31 GLU CA . 11123 1 289 . 1 1 31 31 GLU CB C 13 30.723 0.300 . 1 . . . . 31 GLU CB . 11123 1 290 . 1 1 31 31 GLU CG C 13 36.755 0.300 . 1 . . . . 31 GLU CG . 11123 1 291 . 1 1 31 31 GLU N N 15 120.465 0.300 . 1 . . . . 31 GLU N . 11123 1 292 . 1 1 32 32 ALA H H 1 8.683 0.030 . 1 . . . . 32 ALA H . 11123 1 293 . 1 1 32 32 ALA HA H 1 3.681 0.030 . 1 . . . . 32 ALA HA . 11123 1 294 . 1 1 32 32 ALA HB1 H 1 1.921 0.030 . 1 . . . . 32 ALA HB . 11123 1 295 . 1 1 32 32 ALA HB2 H 1 1.921 0.030 . 1 . . . . 32 ALA HB . 11123 1 296 . 1 1 32 32 ALA HB3 H 1 1.921 0.030 . 1 . . . . 32 ALA HB . 11123 1 297 . 1 1 32 32 ALA C C 13 179.444 0.300 . 1 . . . . 32 ALA C . 11123 1 298 . 1 1 32 32 ALA CA C 13 54.426 0.300 . 1 . . . . 32 ALA CA . 11123 1 299 . 1 1 32 32 ALA CB C 13 20.901 0.300 . 1 . . . . 32 ALA CB . 11123 1 300 . 1 1 32 32 ALA N N 15 121.813 0.300 . 1 . . . . 32 ALA N . 11123 1 301 . 1 1 33 33 LEU H H 1 8.546 0.030 . 1 . . . . 33 LEU H . 11123 1 302 . 1 1 33 33 LEU HA H 1 3.860 0.030 . 1 . . . . 33 LEU HA . 11123 1 303 . 1 1 33 33 LEU HB2 H 1 1.823 0.030 . 2 . . . . 33 LEU HB2 . 11123 1 304 . 1 1 33 33 LEU HB3 H 1 1.285 0.030 . 2 . . . . 33 LEU HB3 . 11123 1 305 . 1 1 33 33 LEU HD11 H 1 0.723 0.030 . 1 . . . . 33 LEU HD1 . 11123 1 306 . 1 1 33 33 LEU HD12 H 1 0.723 0.030 . 1 . . . . 33 LEU HD1 . 11123 1 307 . 1 1 33 33 LEU HD13 H 1 0.723 0.030 . 1 . . . . 33 LEU HD1 . 11123 1 308 . 1 1 33 33 LEU HD21 H 1 0.353 0.030 . 1 . . . . 33 LEU HD2 . 11123 1 309 . 1 1 33 33 LEU HD22 H 1 0.353 0.030 . 1 . . . . 33 LEU HD2 . 11123 1 310 . 1 1 33 33 LEU HD23 H 1 0.353 0.030 . 1 . . . . 33 LEU HD2 . 11123 1 311 . 1 1 33 33 LEU HG H 1 1.739 0.030 . 1 . . . . 33 LEU HG . 11123 1 312 . 1 1 33 33 LEU C C 13 180.272 0.300 . 1 . . . . 33 LEU C . 11123 1 313 . 1 1 33 33 LEU CA C 13 57.328 0.300 . 1 . . . . 33 LEU CA . 11123 1 314 . 1 1 33 33 LEU CB C 13 41.795 0.300 . 1 . . . . 33 LEU CB . 11123 1 315 . 1 1 33 33 LEU CD1 C 13 26.760 0.300 . 2 . . . . 33 LEU CD1 . 11123 1 316 . 1 1 33 33 LEU CD2 C 13 22.936 0.300 . 2 . . . . 33 LEU CD2 . 11123 1 317 . 1 1 33 33 LEU CG C 13 27.054 0.300 . 1 . . . . 33 LEU CG . 11123 1 318 . 1 1 33 33 LEU N N 15 119.060 0.300 . 1 . . . . 33 LEU N . 11123 1 319 . 1 1 34 34 GLU H H 1 7.258 0.030 . 1 . . . . 34 GLU H . 11123 1 320 . 1 1 34 34 GLU HA H 1 3.994 0.030 . 1 . . . . 34 GLU HA . 11123 1 321 . 1 1 34 34 GLU HB2 H 1 2.100 0.030 . 1 . . . . 34 GLU HB2 . 11123 1 322 . 1 1 34 34 GLU HB3 H 1 2.100 0.030 . 1 . . . . 34 GLU HB3 . 11123 1 323 . 1 1 34 34 GLU HG2 H 1 2.340 0.030 . 2 . . . . 34 GLU HG2 . 11123 1 324 . 1 1 34 34 GLU HG3 H 1 2.256 0.030 . 2 . . . . 34 GLU HG3 . 11123 1 325 . 1 1 34 34 GLU C C 13 178.012 0.300 . 1 . . . . 34 GLU C . 11123 1 326 . 1 1 34 34 GLU CA C 13 58.701 0.300 . 1 . . . . 34 GLU CA . 11123 1 327 . 1 1 34 34 GLU CB C 13 29.417 0.300 . 1 . . . . 34 GLU CB . 11123 1 328 . 1 1 34 34 GLU CG C 13 35.974 0.300 . 1 . . . . 34 GLU CG . 11123 1 329 . 1 1 34 34 GLU N N 15 118.624 0.300 . 1 . . . . 34 GLU N . 11123 1 330 . 1 1 35 35 MET H H 1 7.317 0.030 . 1 . . . . 35 MET H . 11123 1 331 . 1 1 35 35 MET HA H 1 3.864 0.030 . 1 . . . . 35 MET HA . 11123 1 332 . 1 1 35 35 MET HB2 H 1 1.130 0.030 . 2 . . . . 35 MET HB2 . 11123 1 333 . 1 1 35 35 MET HB3 H 1 0.933 0.030 . 2 . . . . 35 MET HB3 . 11123 1 334 . 1 1 35 35 MET HE1 H 1 1.734 0.030 . 1 . . . . 35 MET HE . 11123 1 335 . 1 1 35 35 MET HE2 H 1 1.734 0.030 . 1 . . . . 35 MET HE . 11123 1 336 . 1 1 35 35 MET HE3 H 1 1.734 0.030 . 1 . . . . 35 MET HE . 11123 1 337 . 1 1 35 35 MET HG2 H 1 2.193 0.030 . 2 . . . . 35 MET HG2 . 11123 1 338 . 1 1 35 35 MET HG3 H 1 1.977 0.030 . 2 . . . . 35 MET HG3 . 11123 1 339 . 1 1 35 35 MET C C 13 177.957 0.300 . 1 . . . . 35 MET C . 11123 1 340 . 1 1 35 35 MET CA C 13 58.369 0.300 . 1 . . . . 35 MET CA . 11123 1 341 . 1 1 35 35 MET CB C 13 34.156 0.300 . 1 . . . . 35 MET CB . 11123 1 342 . 1 1 35 35 MET CE C 13 16.247 0.300 . 1 . . . . 35 MET CE . 11123 1 343 . 1 1 35 35 MET CG C 13 31.277 0.300 . 1 . . . . 35 MET CG . 11123 1 344 . 1 1 35 35 MET N N 15 115.888 0.300 . 1 . . . . 35 MET N . 11123 1 345 . 1 1 36 36 TYR H H 1 8.565 0.030 . 1 . . . . 36 TYR H . 11123 1 346 . 1 1 36 36 TYR HA H 1 4.831 0.030 . 1 . . . . 36 TYR HA . 11123 1 347 . 1 1 36 36 TYR HB2 H 1 3.179 0.030 . 2 . . . . 36 TYR HB2 . 11123 1 348 . 1 1 36 36 TYR HB3 H 1 2.535 0.030 . 2 . . . . 36 TYR HB3 . 11123 1 349 . 1 1 36 36 TYR HD1 H 1 6.947 0.030 . 1 . . . . 36 TYR HD1 . 11123 1 350 . 1 1 36 36 TYR HD2 H 1 6.947 0.030 . 1 . . . . 36 TYR HD2 . 11123 1 351 . 1 1 36 36 TYR HE1 H 1 6.657 0.030 . 1 . . . . 36 TYR HE1 . 11123 1 352 . 1 1 36 36 TYR HE2 H 1 6.657 0.030 . 1 . . . . 36 TYR HE2 . 11123 1 353 . 1 1 36 36 TYR C C 13 175.926 0.300 . 1 . . . . 36 TYR C . 11123 1 354 . 1 1 36 36 TYR CA C 13 56.445 0.300 . 1 . . . . 36 TYR CA . 11123 1 355 . 1 1 36 36 TYR CB C 13 39.409 0.300 . 1 . . . . 36 TYR CB . 11123 1 356 . 1 1 36 36 TYR CD1 C 13 132.987 0.300 . 1 . . . . 36 TYR CD1 . 11123 1 357 . 1 1 36 36 TYR CD2 C 13 132.987 0.300 . 1 . . . . 36 TYR CD2 . 11123 1 358 . 1 1 36 36 TYR CE1 C 13 117.978 0.300 . 1 . . . . 36 TYR CE1 . 11123 1 359 . 1 1 36 36 TYR CE2 C 13 117.978 0.300 . 1 . . . . 36 TYR CE2 . 11123 1 360 . 1 1 36 36 TYR N N 15 116.165 0.300 . 1 . . . . 36 TYR N . 11123 1 361 . 1 1 37 37 LYS H H 1 7.791 0.030 . 1 . . . . 37 LYS H . 11123 1 362 . 1 1 37 37 LYS HA H 1 3.739 0.030 . 1 . . . . 37 LYS HA . 11123 1 363 . 1 1 37 37 LYS HB2 H 1 1.916 0.030 . 2 . . . . 37 LYS HB2 . 11123 1 364 . 1 1 37 37 LYS HB3 H 1 1.707 0.030 . 2 . . . . 37 LYS HB3 . 11123 1 365 . 1 1 37 37 LYS HD2 H 1 1.624 0.030 . 2 . . . . 37 LYS HD2 . 11123 1 366 . 1 1 37 37 LYS HD3 H 1 1.607 0.030 . 2 . . . . 37 LYS HD3 . 11123 1 367 . 1 1 37 37 LYS HE2 H 1 2.966 0.030 . 1 . . . . 37 LYS HE2 . 11123 1 368 . 1 1 37 37 LYS HE3 H 1 2.966 0.030 . 1 . . . . 37 LYS HE3 . 11123 1 369 . 1 1 37 37 LYS HG2 H 1 1.327 0.030 . 2 . . . . 37 LYS HG2 . 11123 1 370 . 1 1 37 37 LYS HG3 H 1 1.284 0.030 . 2 . . . . 37 LYS HG3 . 11123 1 371 . 1 1 37 37 LYS C C 13 173.670 0.300 . 1 . . . . 37 LYS C . 11123 1 372 . 1 1 37 37 LYS CA C 13 58.219 0.300 . 1 . . . . 37 LYS CA . 11123 1 373 . 1 1 37 37 LYS CB C 13 30.149 0.300 . 1 . . . . 37 LYS CB . 11123 1 374 . 1 1 37 37 LYS CD C 13 28.841 0.300 . 1 . . . . 37 LYS CD . 11123 1 375 . 1 1 37 37 LYS CE C 13 42.422 0.300 . 1 . . . . 37 LYS CE . 11123 1 376 . 1 1 37 37 LYS CG C 13 25.050 0.300 . 1 . . . . 37 LYS CG . 11123 1 377 . 1 1 37 37 LYS N N 15 119.556 0.300 . 1 . . . . 37 LYS N . 11123 1 378 . 1 1 38 38 ASP H H 1 7.904 0.030 . 1 . . . . 38 ASP H . 11123 1 379 . 1 1 38 38 ASP HA H 1 3.572 0.030 . 1 . . . . 38 ASP HA . 11123 1 380 . 1 1 38 38 ASP HB2 H 1 2.801 0.030 . 2 . . . . 38 ASP HB2 . 11123 1 381 . 1 1 38 38 ASP HB3 H 1 2.427 0.030 . 2 . . . . 38 ASP HB3 . 11123 1 382 . 1 1 38 38 ASP C C 13 175.110 0.300 . 1 . . . . 38 ASP C . 11123 1 383 . 1 1 38 38 ASP CA C 13 52.906 0.300 . 1 . . . . 38 ASP CA . 11123 1 384 . 1 1 38 38 ASP CB C 13 39.368 0.300 . 1 . . . . 38 ASP CB . 11123 1 385 . 1 1 38 38 ASP N N 15 117.174 0.300 . 1 . . . . 38 ASP N . 11123 1 386 . 1 1 39 39 ASP H H 1 7.235 0.030 . 1 . . . . 39 ASP H . 11123 1 387 . 1 1 39 39 ASP HA H 1 4.737 0.030 . 1 . . . . 39 ASP HA . 11123 1 388 . 1 1 39 39 ASP HB2 H 1 2.915 0.030 . 2 . . . . 39 ASP HB2 . 11123 1 389 . 1 1 39 39 ASP HB3 H 1 2.439 0.030 . 2 . . . . 39 ASP HB3 . 11123 1 390 . 1 1 39 39 ASP C C 13 176.072 0.300 . 1 . . . . 39 ASP C . 11123 1 391 . 1 1 39 39 ASP CA C 13 52.036 0.300 . 1 . . . . 39 ASP CA . 11123 1 392 . 1 1 39 39 ASP CB C 13 39.533 0.300 . 1 . . . . 39 ASP CB . 11123 1 393 . 1 1 39 39 ASP N N 15 118.400 0.300 . 1 . . . . 39 ASP N . 11123 1 394 . 1 1 40 40 TRP H H 1 7.863 0.030 . 1 . . . . 40 TRP H . 11123 1 395 . 1 1 40 40 TRP HA H 1 4.245 0.030 . 1 . . . . 40 TRP HA . 11123 1 396 . 1 1 40 40 TRP HB2 H 1 3.322 0.030 . 2 . . . . 40 TRP HB2 . 11123 1 397 . 1 1 40 40 TRP HB3 H 1 3.155 0.030 . 2 . . . . 40 TRP HB3 . 11123 1 398 . 1 1 40 40 TRP HD1 H 1 7.391 0.030 . 1 . . . . 40 TRP HD1 . 11123 1 399 . 1 1 40 40 TRP HE1 H 1 10.257 0.030 . 1 . . . . 40 TRP HE1 . 11123 1 400 . 1 1 40 40 TRP HE3 H 1 7.251 0.030 . 1 . . . . 40 TRP HE3 . 11123 1 401 . 1 1 40 40 TRP HH2 H 1 6.467 0.030 . 1 . . . . 40 TRP HH2 . 11123 1 402 . 1 1 40 40 TRP HZ2 H 1 7.152 0.030 . 1 . . . . 40 TRP HZ2 . 11123 1 403 . 1 1 40 40 TRP HZ3 H 1 6.666 0.030 . 1 . . . . 40 TRP HZ3 . 11123 1 404 . 1 1 40 40 TRP C C 13 178.446 0.300 . 1 . . . . 40 TRP C . 11123 1 405 . 1 1 40 40 TRP CA C 13 60.084 0.300 . 1 . . . . 40 TRP CA . 11123 1 406 . 1 1 40 40 TRP CB C 13 29.190 0.300 . 1 . . . . 40 TRP CB . 11123 1 407 . 1 1 40 40 TRP CD1 C 13 128.171 0.300 . 1 . . . . 40 TRP CD1 . 11123 1 408 . 1 1 40 40 TRP CE3 C 13 118.791 0.300 . 1 . . . . 40 TRP CE3 . 11123 1 409 . 1 1 40 40 TRP CH2 C 13 124.483 0.300 . 1 . . . . 40 TRP CH2 . 11123 1 410 . 1 1 40 40 TRP CZ2 C 13 114.243 0.300 . 1 . . . . 40 TRP CZ2 . 11123 1 411 . 1 1 40 40 TRP CZ3 C 13 120.783 0.300 . 1 . . . . 40 TRP CZ3 . 11123 1 412 . 1 1 40 40 TRP N N 15 123.831 0.300 . 1 . . . . 40 TRP N . 11123 1 413 . 1 1 40 40 TRP NE1 N 15 128.789 0.300 . 1 . . . . 40 TRP NE1 . 11123 1 414 . 1 1 41 41 ASN H H 1 8.424 0.030 . 1 . . . . 41 ASN H . 11123 1 415 . 1 1 41 41 ASN HA H 1 4.532 0.030 . 1 . . . . 41 ASN HA . 11123 1 416 . 1 1 41 41 ASN HB2 H 1 2.999 0.030 . 2 . . . . 41 ASN HB2 . 11123 1 417 . 1 1 41 41 ASN HB3 H 1 2.927 0.030 . 2 . . . . 41 ASN HB3 . 11123 1 418 . 1 1 41 41 ASN HD21 H 1 6.997 0.030 . 2 . . . . 41 ASN HD21 . 11123 1 419 . 1 1 41 41 ASN HD22 H 1 7.870 0.030 . 2 . . . . 41 ASN HD22 . 11123 1 420 . 1 1 41 41 ASN C C 13 177.439 0.300 . 1 . . . . 41 ASN C . 11123 1 421 . 1 1 41 41 ASN CA C 13 57.178 0.300 . 1 . . . . 41 ASN CA . 11123 1 422 . 1 1 41 41 ASN CB C 13 38.468 0.300 . 1 . . . . 41 ASN CB . 11123 1 423 . 1 1 41 41 ASN N N 15 118.990 0.300 . 1 . . . . 41 ASN N . 11123 1 424 . 1 1 41 41 ASN ND2 N 15 114.285 0.300 . 1 . . . . 41 ASN ND2 . 11123 1 425 . 1 1 42 42 LYS H H 1 7.299 0.030 . 1 . . . . 42 LYS H . 11123 1 426 . 1 1 42 42 LYS HA H 1 3.811 0.030 . 1 . . . . 42 LYS HA . 11123 1 427 . 1 1 42 42 LYS HB2 H 1 1.201 0.030 . 2 . . . . 42 LYS HB2 . 11123 1 428 . 1 1 42 42 LYS HB3 H 1 0.435 0.030 . 2 . . . . 42 LYS HB3 . 11123 1 429 . 1 1 42 42 LYS HD2 H 1 1.306 0.030 . 1 . . . . 42 LYS HD2 . 11123 1 430 . 1 1 42 42 LYS HD3 H 1 1.306 0.030 . 1 . . . . 42 LYS HD3 . 11123 1 431 . 1 1 42 42 LYS HE2 H 1 2.820 0.030 . 1 . . . . 42 LYS HE2 . 11123 1 432 . 1 1 42 42 LYS HE3 H 1 2.820 0.030 . 1 . . . . 42 LYS HE3 . 11123 1 433 . 1 1 42 42 LYS HG2 H 1 1.033 0.030 . 2 . . . . 42 LYS HG2 . 11123 1 434 . 1 1 42 42 LYS HG3 H 1 1.164 0.030 . 2 . . . . 42 LYS HG3 . 11123 1 435 . 1 1 42 42 LYS C C 13 179.545 0.300 . 1 . . . . 42 LYS C . 11123 1 436 . 1 1 42 42 LYS CA C 13 58.602 0.300 . 1 . . . . 42 LYS CA . 11123 1 437 . 1 1 42 42 LYS CB C 13 30.975 0.300 . 1 . . . . 42 LYS CB . 11123 1 438 . 1 1 42 42 LYS CD C 13 28.705 0.300 . 1 . . . . 42 LYS CD . 11123 1 439 . 1 1 42 42 LYS CE C 13 42.035 0.300 . 1 . . . . 42 LYS CE . 11123 1 440 . 1 1 42 42 LYS CG C 13 25.227 0.300 . 1 . . . . 42 LYS CG . 11123 1 441 . 1 1 42 42 LYS N N 15 120.483 0.300 . 1 . . . . 42 LYS N . 11123 1 442 . 1 1 43 43 VAL H H 1 8.274 0.030 . 1 . . . . 43 VAL H . 11123 1 443 . 1 1 43 43 VAL HA H 1 3.726 0.030 . 1 . . . . 43 VAL HA . 11123 1 444 . 1 1 43 43 VAL HB H 1 2.253 0.030 . 1 . . . . 43 VAL HB . 11123 1 445 . 1 1 43 43 VAL HG11 H 1 1.223 0.030 . 1 . . . . 43 VAL HG1 . 11123 1 446 . 1 1 43 43 VAL HG12 H 1 1.223 0.030 . 1 . . . . 43 VAL HG1 . 11123 1 447 . 1 1 43 43 VAL HG13 H 1 1.223 0.030 . 1 . . . . 43 VAL HG1 . 11123 1 448 . 1 1 43 43 VAL HG21 H 1 0.676 0.030 . 1 . . . . 43 VAL HG2 . 11123 1 449 . 1 1 43 43 VAL HG22 H 1 0.676 0.030 . 1 . . . . 43 VAL HG2 . 11123 1 450 . 1 1 43 43 VAL HG23 H 1 0.676 0.030 . 1 . . . . 43 VAL HG2 . 11123 1 451 . 1 1 43 43 VAL C C 13 177.324 0.300 . 1 . . . . 43 VAL C . 11123 1 452 . 1 1 43 43 VAL CA C 13 66.684 0.300 . 1 . . . . 43 VAL CA . 11123 1 453 . 1 1 43 43 VAL CB C 13 32.209 0.300 . 1 . . . . 43 VAL CB . 11123 1 454 . 1 1 43 43 VAL CG1 C 13 21.641 0.300 . 2 . . . . 43 VAL CG1 . 11123 1 455 . 1 1 43 43 VAL CG2 C 13 21.917 0.300 . 2 . . . . 43 VAL CG2 . 11123 1 456 . 1 1 43 43 VAL N N 15 119.814 0.300 . 1 . . . . 43 VAL N . 11123 1 457 . 1 1 44 44 SER H H 1 8.233 0.030 . 1 . . . . 44 SER H . 11123 1 458 . 1 1 44 44 SER HA H 1 4.315 0.030 . 1 . . . . 44 SER HA . 11123 1 459 . 1 1 44 44 SER HB2 H 1 4.090 0.030 . 1 . . . . 44 SER HB2 . 11123 1 460 . 1 1 44 44 SER HB3 H 1 4.090 0.030 . 1 . . . . 44 SER HB3 . 11123 1 461 . 1 1 44 44 SER C C 13 177.429 0.300 . 1 . . . . 44 SER C . 11123 1 462 . 1 1 44 44 SER CA C 13 61.641 0.300 . 1 . . . . 44 SER CA . 11123 1 463 . 1 1 44 44 SER CB C 13 63.283 0.300 . 1 . . . . 44 SER CB . 11123 1 464 . 1 1 44 44 SER N N 15 112.561 0.300 . 1 . . . . 44 SER N . 11123 1 465 . 1 1 45 45 GLU H H 1 7.942 0.030 . 1 . . . . 45 GLU H . 11123 1 466 . 1 1 45 45 GLU HA H 1 4.094 0.030 . 1 . . . . 45 GLU HA . 11123 1 467 . 1 1 45 45 GLU HB2 H 1 2.124 0.030 . 1 . . . . 45 GLU HB2 . 11123 1 468 . 1 1 45 45 GLU HB3 H 1 2.124 0.030 . 1 . . . . 45 GLU HB3 . 11123 1 469 . 1 1 45 45 GLU HG2 H 1 2.246 0.030 . 2 . . . . 45 GLU HG2 . 11123 1 470 . 1 1 45 45 GLU HG3 H 1 2.462 0.030 . 2 . . . . 45 GLU HG3 . 11123 1 471 . 1 1 45 45 GLU C C 13 178.052 0.300 . 1 . . . . 45 GLU C . 11123 1 472 . 1 1 45 45 GLU CA C 13 59.232 0.300 . 1 . . . . 45 GLU CA . 11123 1 473 . 1 1 45 45 GLU CB C 13 29.936 0.300 . 1 . . . . 45 GLU CB . 11123 1 474 . 1 1 45 45 GLU CG C 13 36.580 0.300 . 1 . . . . 45 GLU CG . 11123 1 475 . 1 1 45 45 GLU N N 15 121.687 0.300 . 1 . . . . 45 GLU N . 11123 1 476 . 1 1 46 46 HIS H H 1 8.074 0.030 . 1 . . . . 46 HIS H . 11123 1 477 . 1 1 46 46 HIS HA H 1 4.265 0.030 . 1 . . . . 46 HIS HA . 11123 1 478 . 1 1 46 46 HIS HB2 H 1 3.527 0.030 . 2 . . . . 46 HIS HB2 . 11123 1 479 . 1 1 46 46 HIS HB3 H 1 3.375 0.030 . 2 . . . . 46 HIS HB3 . 11123 1 480 . 1 1 46 46 HIS HD2 H 1 7.409 0.030 . 1 . . . . 46 HIS HD2 . 11123 1 481 . 1 1 46 46 HIS HE1 H 1 7.933 0.030 . 1 . . . . 46 HIS HE1 . 11123 1 482 . 1 1 46 46 HIS C C 13 176.741 0.300 . 1 . . . . 46 HIS C . 11123 1 483 . 1 1 46 46 HIS CA C 13 59.981 0.300 . 1 . . . . 46 HIS CA . 11123 1 484 . 1 1 46 46 HIS CB C 13 32.160 0.300 . 1 . . . . 46 HIS CB . 11123 1 485 . 1 1 46 46 HIS CD2 C 13 118.341 0.300 . 1 . . . . 46 HIS CD2 . 11123 1 486 . 1 1 46 46 HIS CE1 C 13 139.144 0.300 . 1 . . . . 46 HIS CE1 . 11123 1 487 . 1 1 46 46 HIS N N 15 119.651 0.300 . 1 . . . . 46 HIS N . 11123 1 488 . 1 1 47 47 VAL H H 1 8.184 0.030 . 1 . . . . 47 VAL H . 11123 1 489 . 1 1 47 47 VAL HA H 1 3.823 0.030 . 1 . . . . 47 VAL HA . 11123 1 490 . 1 1 47 47 VAL HB H 1 2.153 0.030 . 1 . . . . 47 VAL HB . 11123 1 491 . 1 1 47 47 VAL HG11 H 1 1.005 0.030 . 1 . . . . 47 VAL HG1 . 11123 1 492 . 1 1 47 47 VAL HG12 H 1 1.005 0.030 . 1 . . . . 47 VAL HG1 . 11123 1 493 . 1 1 47 47 VAL HG13 H 1 1.005 0.030 . 1 . . . . 47 VAL HG1 . 11123 1 494 . 1 1 47 47 VAL HG21 H 1 1.357 0.030 . 1 . . . . 47 VAL HG2 . 11123 1 495 . 1 1 47 47 VAL HG22 H 1 1.357 0.030 . 1 . . . . 47 VAL HG2 . 11123 1 496 . 1 1 47 47 VAL HG23 H 1 1.357 0.030 . 1 . . . . 47 VAL HG2 . 11123 1 497 . 1 1 47 47 VAL C C 13 178.700 0.300 . 1 . . . . 47 VAL C . 11123 1 498 . 1 1 47 47 VAL CA C 13 65.787 0.300 . 1 . . . . 47 VAL CA . 11123 1 499 . 1 1 47 47 VAL CB C 13 32.661 0.300 . 1 . . . . 47 VAL CB . 11123 1 500 . 1 1 47 47 VAL CG1 C 13 22.324 0.300 . 2 . . . . 47 VAL CG1 . 11123 1 501 . 1 1 47 47 VAL CG2 C 13 22.366 0.300 . 2 . . . . 47 VAL CG2 . 11123 1 502 . 1 1 47 47 VAL N N 15 117.156 0.300 . 1 . . . . 47 VAL N . 11123 1 503 . 1 1 48 48 GLY H H 1 8.623 0.030 . 1 . . . . 48 GLY H . 11123 1 504 . 1 1 48 48 GLY HA2 H 1 4.275 0.030 . 2 . . . . 48 GLY HA2 . 11123 1 505 . 1 1 48 48 GLY HA3 H 1 3.620 0.030 . 2 . . . . 48 GLY HA3 . 11123 1 506 . 1 1 48 48 GLY C C 13 175.959 0.300 . 1 . . . . 48 GLY C . 11123 1 507 . 1 1 48 48 GLY CA C 13 47.135 0.300 . 1 . . . . 48 GLY CA . 11123 1 508 . 1 1 48 48 GLY N N 15 108.088 0.300 . 1 . . . . 48 GLY N . 11123 1 509 . 1 1 49 49 SER H H 1 7.595 0.030 . 1 . . . . 49 SER H . 11123 1 510 . 1 1 49 49 SER HA H 1 4.440 0.030 . 1 . . . . 49 SER HA . 11123 1 511 . 1 1 49 49 SER HB2 H 1 4.120 0.030 . 2 . . . . 49 SER HB2 . 11123 1 512 . 1 1 49 49 SER HB3 H 1 3.564 0.030 . 2 . . . . 49 SER HB3 . 11123 1 513 . 1 1 49 49 SER C C 13 173.851 0.300 . 1 . . . . 49 SER C . 11123 1 514 . 1 1 49 49 SER CA C 13 57.547 0.300 . 1 . . . . 49 SER CA . 11123 1 515 . 1 1 49 49 SER CB C 13 63.078 0.300 . 1 . . . . 49 SER CB . 11123 1 516 . 1 1 49 49 SER N N 15 111.758 0.300 . 1 . . . . 49 SER N . 11123 1 517 . 1 1 50 50 ARG H H 1 6.753 0.030 . 1 . . . . 50 ARG H . 11123 1 518 . 1 1 50 50 ARG HA H 1 4.893 0.030 . 1 . . . . 50 ARG HA . 11123 1 519 . 1 1 50 50 ARG HB2 H 1 1.537 0.030 . 2 . . . . 50 ARG HB2 . 11123 1 520 . 1 1 50 50 ARG HB3 H 1 1.247 0.030 . 2 . . . . 50 ARG HB3 . 11123 1 521 . 1 1 50 50 ARG HD2 H 1 2.970 0.030 . 2 . . . . 50 ARG HD2 . 11123 1 522 . 1 1 50 50 ARG HD3 H 1 1.983 0.030 . 2 . . . . 50 ARG HD3 . 11123 1 523 . 1 1 50 50 ARG HE H 1 6.248 0.030 . 1 . . . . 50 ARG HE . 11123 1 524 . 1 1 50 50 ARG HG2 H 1 -0.011 0.030 . 2 . . . . 50 ARG HG2 . 11123 1 525 . 1 1 50 50 ARG HG3 H 1 0.650 0.030 . 2 . . . . 50 ARG HG3 . 11123 1 526 . 1 1 50 50 ARG C C 13 175.931 0.300 . 1 . . . . 50 ARG C . 11123 1 527 . 1 1 50 50 ARG CA C 13 52.424 0.300 . 1 . . . . 50 ARG CA . 11123 1 528 . 1 1 50 50 ARG CB C 13 35.474 0.300 . 1 . . . . 50 ARG CB . 11123 1 529 . 1 1 50 50 ARG CD C 13 42.394 0.300 . 1 . . . . 50 ARG CD . 11123 1 530 . 1 1 50 50 ARG CG C 13 23.900 0.300 . 1 . . . . 50 ARG CG . 11123 1 531 . 1 1 50 50 ARG N N 15 118.678 0.300 . 1 . . . . 50 ARG N . 11123 1 532 . 1 1 50 50 ARG NE N 15 84.583 0.300 . 1 . . . . 50 ARG NE . 11123 1 533 . 1 1 51 51 THR H H 1 9.363 0.030 . 1 . . . . 51 THR H . 11123 1 534 . 1 1 51 51 THR HA H 1 4.458 0.030 . 1 . . . . 51 THR HA . 11123 1 535 . 1 1 51 51 THR HB H 1 4.860 0.030 . 1 . . . . 51 THR HB . 11123 1 536 . 1 1 51 51 THR HG21 H 1 1.400 0.030 . 1 . . . . 51 THR HG2 . 11123 1 537 . 1 1 51 51 THR HG22 H 1 1.400 0.030 . 1 . . . . 51 THR HG2 . 11123 1 538 . 1 1 51 51 THR HG23 H 1 1.400 0.030 . 1 . . . . 51 THR HG2 . 11123 1 539 . 1 1 51 51 THR C C 13 176.317 0.300 . 1 . . . . 51 THR C . 11123 1 540 . 1 1 51 51 THR CA C 13 61.203 0.300 . 1 . . . . 51 THR CA . 11123 1 541 . 1 1 51 51 THR CB C 13 71.641 0.300 . 1 . . . . 51 THR CB . 11123 1 542 . 1 1 51 51 THR CG2 C 13 21.983 0.300 . 1 . . . . 51 THR CG2 . 11123 1 543 . 1 1 51 51 THR N N 15 113.999 0.300 . 1 . . . . 51 THR N . 11123 1 544 . 1 1 52 52 GLN H H 1 9.853 0.030 . 1 . . . . 52 GLN H . 11123 1 545 . 1 1 52 52 GLN HA H 1 4.031 0.030 . 1 . . . . 52 GLN HA . 11123 1 546 . 1 1 52 52 GLN HB2 H 1 2.279 0.030 . 2 . . . . 52 GLN HB2 . 11123 1 547 . 1 1 52 52 GLN HB3 H 1 2.165 0.030 . 2 . . . . 52 GLN HB3 . 11123 1 548 . 1 1 52 52 GLN HE21 H 1 7.659 0.030 . 2 . . . . 52 GLN HE21 . 11123 1 549 . 1 1 52 52 GLN HE22 H 1 6.961 0.030 . 2 . . . . 52 GLN HE22 . 11123 1 550 . 1 1 52 52 GLN HG2 H 1 2.570 0.030 . 1 . . . . 52 GLN HG2 . 11123 1 551 . 1 1 52 52 GLN HG3 H 1 2.570 0.030 . 1 . . . . 52 GLN HG3 . 11123 1 552 . 1 1 52 52 GLN C C 13 177.274 0.300 . 1 . . . . 52 GLN C . 11123 1 553 . 1 1 52 52 GLN CA C 13 61.817 0.300 . 1 . . . . 52 GLN CA . 11123 1 554 . 1 1 52 52 GLN CB C 13 28.527 0.300 . 1 . . . . 52 GLN CB . 11123 1 555 . 1 1 52 52 GLN CG C 13 34.025 0.300 . 1 . . . . 52 GLN CG . 11123 1 556 . 1 1 52 52 GLN N N 15 121.954 0.300 . 1 . . . . 52 GLN N . 11123 1 557 . 1 1 52 52 GLN NE2 N 15 111.390 0.300 . 1 . . . . 52 GLN NE2 . 11123 1 558 . 1 1 53 53 ASP H H 1 8.420 0.030 . 1 . . . . 53 ASP H . 11123 1 559 . 1 1 53 53 ASP HA H 1 4.289 0.030 . 1 . . . . 53 ASP HA . 11123 1 560 . 1 1 53 53 ASP HB2 H 1 2.607 0.030 . 2 . . . . 53 ASP HB2 . 11123 1 561 . 1 1 53 53 ASP HB3 H 1 2.539 0.030 . 2 . . . . 53 ASP HB3 . 11123 1 562 . 1 1 53 53 ASP C C 13 178.779 0.300 . 1 . . . . 53 ASP C . 11123 1 563 . 1 1 53 53 ASP CA C 13 57.424 0.300 . 1 . . . . 53 ASP CA . 11123 1 564 . 1 1 53 53 ASP CB C 13 40.519 0.300 . 1 . . . . 53 ASP CB . 11123 1 565 . 1 1 53 53 ASP N N 15 116.614 0.300 . 1 . . . . 53 ASP N . 11123 1 566 . 1 1 54 54 GLU H H 1 7.741 0.030 . 1 . . . . 54 GLU H . 11123 1 567 . 1 1 54 54 GLU HA H 1 4.137 0.030 . 1 . . . . 54 GLU HA . 11123 1 568 . 1 1 54 54 GLU HB2 H 1 2.625 0.030 . 2 . . . . 54 GLU HB2 . 11123 1 569 . 1 1 54 54 GLU HB3 H 1 2.292 0.030 . 2 . . . . 54 GLU HB3 . 11123 1 570 . 1 1 54 54 GLU HG2 H 1 2.713 0.030 . 2 . . . . 54 GLU HG2 . 11123 1 571 . 1 1 54 54 GLU HG3 H 1 2.325 0.030 . 2 . . . . 54 GLU HG3 . 11123 1 572 . 1 1 54 54 GLU C C 13 180.416 0.300 . 1 . . . . 54 GLU C . 11123 1 573 . 1 1 54 54 GLU CA C 13 60.226 0.300 . 1 . . . . 54 GLU CA . 11123 1 574 . 1 1 54 54 GLU CB C 13 32.031 0.300 . 1 . . . . 54 GLU CB . 11123 1 575 . 1 1 54 54 GLU CG C 13 38.781 0.300 . 1 . . . . 54 GLU CG . 11123 1 576 . 1 1 54 54 GLU N N 15 117.741 0.300 . 1 . . . . 54 GLU N . 11123 1 577 . 1 1 55 55 CYS H H 1 8.522 0.030 . 1 . . . . 55 CYS H . 11123 1 578 . 1 1 55 55 CYS HA H 1 4.505 0.030 . 1 . . . . 55 CYS HA . 11123 1 579 . 1 1 55 55 CYS HB2 H 1 3.704 0.030 . 2 . . . . 55 CYS HB2 . 11123 1 580 . 1 1 55 55 CYS HB3 H 1 2.920 0.030 . 2 . . . . 55 CYS HB3 . 11123 1 581 . 1 1 55 55 CYS C C 13 175.228 0.300 . 1 . . . . 55 CYS C . 11123 1 582 . 1 1 55 55 CYS CA C 13 65.144 0.300 . 1 . . . . 55 CYS CA . 11123 1 583 . 1 1 55 55 CYS CB C 13 27.390 0.300 . 1 . . . . 55 CYS CB . 11123 1 584 . 1 1 55 55 CYS N N 15 118.825 0.300 . 1 . . . . 55 CYS N . 11123 1 585 . 1 1 56 56 ILE H H 1 7.840 0.030 . 1 . . . . 56 ILE H . 11123 1 586 . 1 1 56 56 ILE HA H 1 2.752 0.030 . 1 . . . . 56 ILE HA . 11123 1 587 . 1 1 56 56 ILE HB H 1 1.209 0.030 . 1 . . . . 56 ILE HB . 11123 1 588 . 1 1 56 56 ILE HD11 H 1 0.306 0.030 . 1 . . . . 56 ILE HD1 . 11123 1 589 . 1 1 56 56 ILE HD12 H 1 0.306 0.030 . 1 . . . . 56 ILE HD1 . 11123 1 590 . 1 1 56 56 ILE HD13 H 1 0.306 0.030 . 1 . . . . 56 ILE HD1 . 11123 1 591 . 1 1 56 56 ILE HG12 H 1 0.656 0.030 . 2 . . . . 56 ILE HG12 . 11123 1 592 . 1 1 56 56 ILE HG13 H 1 -1.117 0.030 . 2 . . . . 56 ILE HG13 . 11123 1 593 . 1 1 56 56 ILE HG21 H 1 0.571 0.030 . 1 . . . . 56 ILE HG2 . 11123 1 594 . 1 1 56 56 ILE HG22 H 1 0.571 0.030 . 1 . . . . 56 ILE HG2 . 11123 1 595 . 1 1 56 56 ILE HG23 H 1 0.571 0.030 . 1 . . . . 56 ILE HG2 . 11123 1 596 . 1 1 56 56 ILE C C 13 177.400 0.300 . 1 . . . . 56 ILE C . 11123 1 597 . 1 1 56 56 ILE CA C 13 65.392 0.300 . 1 . . . . 56 ILE CA . 11123 1 598 . 1 1 56 56 ILE CB C 13 38.290 0.300 . 1 . . . . 56 ILE CB . 11123 1 599 . 1 1 56 56 ILE CD1 C 13 13.797 0.300 . 1 . . . . 56 ILE CD1 . 11123 1 600 . 1 1 56 56 ILE CG1 C 13 28.357 0.300 . 1 . . . . 56 ILE CG1 . 11123 1 601 . 1 1 56 56 ILE CG2 C 13 16.589 0.300 . 1 . . . . 56 ILE CG2 . 11123 1 602 . 1 1 56 56 ILE N N 15 120.470 0.300 . 1 . . . . 56 ILE N . 11123 1 603 . 1 1 57 57 LEU H H 1 7.593 0.030 . 1 . . . . 57 LEU H . 11123 1 604 . 1 1 57 57 LEU HA H 1 3.943 0.030 . 1 . . . . 57 LEU HA . 11123 1 605 . 1 1 57 57 LEU HB2 H 1 1.795 0.030 . 2 . . . . 57 LEU HB2 . 11123 1 606 . 1 1 57 57 LEU HB3 H 1 1.596 0.030 . 2 . . . . 57 LEU HB3 . 11123 1 607 . 1 1 57 57 LEU HD11 H 1 0.904 0.030 . 1 . . . . 57 LEU HD1 . 11123 1 608 . 1 1 57 57 LEU HD12 H 1 0.904 0.030 . 1 . . . . 57 LEU HD1 . 11123 1 609 . 1 1 57 57 LEU HD13 H 1 0.904 0.030 . 1 . . . . 57 LEU HD1 . 11123 1 610 . 1 1 57 57 LEU HD21 H 1 0.895 0.030 . 1 . . . . 57 LEU HD2 . 11123 1 611 . 1 1 57 57 LEU HD22 H 1 0.895 0.030 . 1 . . . . 57 LEU HD2 . 11123 1 612 . 1 1 57 57 LEU HD23 H 1 0.895 0.030 . 1 . . . . 57 LEU HD2 . 11123 1 613 . 1 1 57 57 LEU HG H 1 1.748 0.030 . 1 . . . . 57 LEU HG . 11123 1 614 . 1 1 57 57 LEU C C 13 179.279 0.300 . 1 . . . . 57 LEU C . 11123 1 615 . 1 1 57 57 LEU CA C 13 58.001 0.300 . 1 . . . . 57 LEU CA . 11123 1 616 . 1 1 57 57 LEU CB C 13 42.159 0.300 . 1 . . . . 57 LEU CB . 11123 1 617 . 1 1 57 57 LEU CD1 C 13 24.918 0.300 . 2 . . . . 57 LEU CD1 . 11123 1 618 . 1 1 57 57 LEU CD2 C 13 23.826 0.300 . 2 . . . . 57 LEU CD2 . 11123 1 619 . 1 1 57 57 LEU CG C 13 27.089 0.300 . 1 . . . . 57 LEU CG . 11123 1 620 . 1 1 57 57 LEU N N 15 117.372 0.300 . 1 . . . . 57 LEU N . 11123 1 621 . 1 1 58 58 HIS H H 1 7.960 0.030 . 1 . . . . 58 HIS H . 11123 1 622 . 1 1 58 58 HIS HA H 1 4.139 0.030 . 1 . . . . 58 HIS HA . 11123 1 623 . 1 1 58 58 HIS HB2 H 1 2.515 0.030 . 2 . . . . 58 HIS HB2 . 11123 1 624 . 1 1 58 58 HIS HB3 H 1 2.333 0.030 . 2 . . . . 58 HIS HB3 . 11123 1 625 . 1 1 58 58 HIS HD2 H 1 5.434 0.030 . 1 . . . . 58 HIS HD2 . 11123 1 626 . 1 1 58 58 HIS HE1 H 1 7.598 0.030 . 1 . . . . 58 HIS HE1 . 11123 1 627 . 1 1 58 58 HIS C C 13 177.517 0.300 . 1 . . . . 58 HIS C . 11123 1 628 . 1 1 58 58 HIS CA C 13 58.889 0.300 . 1 . . . . 58 HIS CA . 11123 1 629 . 1 1 58 58 HIS CB C 13 30.504 0.300 . 1 . . . . 58 HIS CB . 11123 1 630 . 1 1 58 58 HIS CD2 C 13 117.580 0.300 . 1 . . . . 58 HIS CD2 . 11123 1 631 . 1 1 58 58 HIS CE1 C 13 137.747 0.300 . 1 . . . . 58 HIS CE1 . 11123 1 632 . 1 1 58 58 HIS N N 15 117.428 0.300 . 1 . . . . 58 HIS N . 11123 1 633 . 1 1 59 59 PHE H H 1 8.240 0.030 . 1 . . . . 59 PHE H . 11123 1 634 . 1 1 59 59 PHE HA H 1 4.075 0.030 . 1 . . . . 59 PHE HA . 11123 1 635 . 1 1 59 59 PHE HB2 H 1 3.434 0.030 . 2 . . . . 59 PHE HB2 . 11123 1 636 . 1 1 59 59 PHE HB3 H 1 3.381 0.030 . 2 . . . . 59 PHE HB3 . 11123 1 637 . 1 1 59 59 PHE HD1 H 1 7.253 0.030 . 1 . . . . 59 PHE HD1 . 11123 1 638 . 1 1 59 59 PHE HD2 H 1 7.253 0.030 . 1 . . . . 59 PHE HD2 . 11123 1 639 . 1 1 59 59 PHE HE1 H 1 7.443 0.030 . 1 . . . . 59 PHE HE1 . 11123 1 640 . 1 1 59 59 PHE HE2 H 1 7.443 0.030 . 1 . . . . 59 PHE HE2 . 11123 1 641 . 1 1 59 59 PHE HZ H 1 7.372 0.030 . 1 . . . . 59 PHE HZ . 11123 1 642 . 1 1 59 59 PHE C C 13 177.567 0.300 . 1 . . . . 59 PHE C . 11123 1 643 . 1 1 59 59 PHE CA C 13 60.682 0.300 . 1 . . . . 59 PHE CA . 11123 1 644 . 1 1 59 59 PHE CB C 13 39.817 0.300 . 1 . . . . 59 PHE CB . 11123 1 645 . 1 1 59 59 PHE CD1 C 13 132.202 0.300 . 1 . . . . 59 PHE CD1 . 11123 1 646 . 1 1 59 59 PHE CD2 C 13 132.202 0.300 . 1 . . . . 59 PHE CD2 . 11123 1 647 . 1 1 59 59 PHE CE1 C 13 131.626 0.300 . 1 . . . . 59 PHE CE1 . 11123 1 648 . 1 1 59 59 PHE CE2 C 13 131.626 0.300 . 1 . . . . 59 PHE CE2 . 11123 1 649 . 1 1 59 59 PHE CZ C 13 130.313 0.300 . 1 . . . . 59 PHE CZ . 11123 1 650 . 1 1 59 59 PHE N N 15 118.132 0.300 . 1 . . . . 59 PHE N . 11123 1 651 . 1 1 60 60 LEU H H 1 7.950 0.030 . 1 . . . . 60 LEU H . 11123 1 652 . 1 1 60 60 LEU HA H 1 3.802 0.030 . 1 . . . . 60 LEU HA . 11123 1 653 . 1 1 60 60 LEU HB2 H 1 1.829 0.030 . 2 . . . . 60 LEU HB2 . 11123 1 654 . 1 1 60 60 LEU HB3 H 1 1.464 0.030 . 2 . . . . 60 LEU HB3 . 11123 1 655 . 1 1 60 60 LEU HD11 H 1 0.878 0.030 . 1 . . . . 60 LEU HD1 . 11123 1 656 . 1 1 60 60 LEU HD12 H 1 0.878 0.030 . 1 . . . . 60 LEU HD1 . 11123 1 657 . 1 1 60 60 LEU HD13 H 1 0.878 0.030 . 1 . . . . 60 LEU HD1 . 11123 1 658 . 1 1 60 60 LEU HD21 H 1 0.908 0.030 . 1 . . . . 60 LEU HD2 . 11123 1 659 . 1 1 60 60 LEU HD22 H 1 0.908 0.030 . 1 . . . . 60 LEU HD2 . 11123 1 660 . 1 1 60 60 LEU HD23 H 1 0.908 0.030 . 1 . . . . 60 LEU HD2 . 11123 1 661 . 1 1 60 60 LEU HG H 1 2.023 0.030 . 1 . . . . 60 LEU HG . 11123 1 662 . 1 1 60 60 LEU C C 13 178.195 0.300 . 1 . . . . 60 LEU C . 11123 1 663 . 1 1 60 60 LEU CA C 13 56.590 0.300 . 1 . . . . 60 LEU CA . 11123 1 664 . 1 1 60 60 LEU CB C 13 42.044 0.300 . 1 . . . . 60 LEU CB . 11123 1 665 . 1 1 60 60 LEU CD1 C 13 25.816 0.300 . 2 . . . . 60 LEU CD1 . 11123 1 666 . 1 1 60 60 LEU CD2 C 13 22.571 0.300 . 2 . . . . 60 LEU CD2 . 11123 1 667 . 1 1 60 60 LEU CG C 13 26.544 0.300 . 1 . . . . 60 LEU CG . 11123 1 668 . 1 1 60 60 LEU N N 15 117.019 0.300 . 1 . . . . 60 LEU N . 11123 1 669 . 1 1 61 61 ARG H H 1 7.366 0.030 . 1 . . . . 61 ARG H . 11123 1 670 . 1 1 61 61 ARG HA H 1 4.247 0.030 . 1 . . . . 61 ARG HA . 11123 1 671 . 1 1 61 61 ARG HB2 H 1 1.839 0.030 . 2 . . . . 61 ARG HB2 . 11123 1 672 . 1 1 61 61 ARG HB3 H 1 1.723 0.030 . 2 . . . . 61 ARG HB3 . 11123 1 673 . 1 1 61 61 ARG HD2 H 1 3.116 0.030 . 1 . . . . 61 ARG HD2 . 11123 1 674 . 1 1 61 61 ARG HD3 H 1 3.116 0.030 . 1 . . . . 61 ARG HD3 . 11123 1 675 . 1 1 61 61 ARG HG2 H 1 1.656 0.030 . 1 . . . . 61 ARG HG2 . 11123 1 676 . 1 1 61 61 ARG HG3 H 1 1.656 0.030 . 1 . . . . 61 ARG HG3 . 11123 1 677 . 1 1 61 61 ARG C C 13 176.390 0.300 . 1 . . . . 61 ARG C . 11123 1 678 . 1 1 61 61 ARG CA C 13 55.690 0.300 . 1 . . . . 61 ARG CA . 11123 1 679 . 1 1 61 61 ARG CB C 13 30.489 0.300 . 1 . . . . 61 ARG CB . 11123 1 680 . 1 1 61 61 ARG CD C 13 43.626 0.300 . 1 . . . . 61 ARG CD . 11123 1 681 . 1 1 61 61 ARG CG C 13 27.185 0.300 . 1 . . . . 61 ARG CG . 11123 1 682 . 1 1 61 61 ARG N N 15 116.728 0.300 . 1 . . . . 61 ARG N . 11123 1 683 . 1 1 62 62 LEU H H 1 7.258 0.030 . 1 . . . . 62 LEU H . 11123 1 684 . 1 1 62 62 LEU HA H 1 4.195 0.030 . 1 . . . . 62 LEU HA . 11123 1 685 . 1 1 62 62 LEU HB2 H 1 1.565 0.030 . 2 . . . . 62 LEU HB2 . 11123 1 686 . 1 1 62 62 LEU HB3 H 1 1.268 0.030 . 2 . . . . 62 LEU HB3 . 11123 1 687 . 1 1 62 62 LEU HD11 H 1 0.772 0.030 . 1 . . . . 62 LEU HD1 . 11123 1 688 . 1 1 62 62 LEU HD12 H 1 0.772 0.030 . 1 . . . . 62 LEU HD1 . 11123 1 689 . 1 1 62 62 LEU HD13 H 1 0.772 0.030 . 1 . . . . 62 LEU HD1 . 11123 1 690 . 1 1 62 62 LEU HD21 H 1 0.595 0.030 . 1 . . . . 62 LEU HD2 . 11123 1 691 . 1 1 62 62 LEU HD22 H 1 0.595 0.030 . 1 . . . . 62 LEU HD2 . 11123 1 692 . 1 1 62 62 LEU HD23 H 1 0.595 0.030 . 1 . . . . 62 LEU HD2 . 11123 1 693 . 1 1 62 62 LEU HG H 1 1.634 0.030 . 1 . . . . 62 LEU HG . 11123 1 694 . 1 1 62 62 LEU C C 13 175.534 0.300 . 1 . . . . 62 LEU C . 11123 1 695 . 1 1 62 62 LEU CA C 13 54.156 0.300 . 1 . . . . 62 LEU CA . 11123 1 696 . 1 1 62 62 LEU CB C 13 40.883 0.300 . 1 . . . . 62 LEU CB . 11123 1 697 . 1 1 62 62 LEU CD1 C 13 25.830 0.300 . 2 . . . . 62 LEU CD1 . 11123 1 698 . 1 1 62 62 LEU CD2 C 13 22.550 0.300 . 2 . . . . 62 LEU CD2 . 11123 1 699 . 1 1 62 62 LEU CG C 13 25.865 0.300 . 1 . . . . 62 LEU CG . 11123 1 700 . 1 1 62 62 LEU N N 15 123.408 0.300 . 1 . . . . 62 LEU N . 11123 1 701 . 1 1 63 63 PRO HA H 1 4.442 0.030 . 1 . . . . 63 PRO HA . 11123 1 702 . 1 1 63 63 PRO HB2 H 1 2.161 0.030 . 2 . . . . 63 PRO HB2 . 11123 1 703 . 1 1 63 63 PRO HB3 H 1 1.911 0.030 . 2 . . . . 63 PRO HB3 . 11123 1 704 . 1 1 63 63 PRO HD2 H 1 3.727 0.030 . 2 . . . . 63 PRO HD2 . 11123 1 705 . 1 1 63 63 PRO HD3 H 1 3.479 0.030 . 2 . . . . 63 PRO HD3 . 11123 1 706 . 1 1 63 63 PRO HG2 H 1 1.984 0.030 . 1 . . . . 63 PRO HG2 . 11123 1 707 . 1 1 63 63 PRO HG3 H 1 1.984 0.030 . 1 . . . . 63 PRO HG3 . 11123 1 708 . 1 1 63 63 PRO C C 13 176.553 0.300 . 1 . . . . 63 PRO C . 11123 1 709 . 1 1 63 63 PRO CA C 13 62.983 0.300 . 1 . . . . 63 PRO CA . 11123 1 710 . 1 1 63 63 PRO CB C 13 31.266 0.300 . 1 . . . . 63 PRO CB . 11123 1 711 . 1 1 63 63 PRO CD C 13 50.347 0.300 . 1 . . . . 63 PRO CD . 11123 1 712 . 1 1 63 63 PRO CG C 13 27.431 0.300 . 1 . . . . 63 PRO CG . 11123 1 713 . 1 1 64 64 ILE H H 1 8.002 0.030 . 1 . . . . 64 ILE H . 11123 1 714 . 1 1 64 64 ILE HA H 1 4.130 0.030 . 1 . . . . 64 ILE HA . 11123 1 715 . 1 1 64 64 ILE HB H 1 1.814 0.030 . 1 . . . . 64 ILE HB . 11123 1 716 . 1 1 64 64 ILE HD11 H 1 0.844 0.030 . 1 . . . . 64 ILE HD1 . 11123 1 717 . 1 1 64 64 ILE HD12 H 1 0.844 0.030 . 1 . . . . 64 ILE HD1 . 11123 1 718 . 1 1 64 64 ILE HD13 H 1 0.844 0.030 . 1 . . . . 64 ILE HD1 . 11123 1 719 . 1 1 64 64 ILE HG12 H 1 1.410 0.030 . 2 . . . . 64 ILE HG12 . 11123 1 720 . 1 1 64 64 ILE HG13 H 1 1.123 0.030 . 2 . . . . 64 ILE HG13 . 11123 1 721 . 1 1 64 64 ILE HG21 H 1 0.890 0.030 . 1 . . . . 64 ILE HG2 . 11123 1 722 . 1 1 64 64 ILE HG22 H 1 0.890 0.030 . 1 . . . . 64 ILE HG2 . 11123 1 723 . 1 1 64 64 ILE HG23 H 1 0.890 0.030 . 1 . . . . 64 ILE HG2 . 11123 1 724 . 1 1 64 64 ILE C C 13 176.358 0.300 . 1 . . . . 64 ILE C . 11123 1 725 . 1 1 64 64 ILE CA C 13 60.901 0.300 . 1 . . . . 64 ILE CA . 11123 1 726 . 1 1 64 64 ILE CB C 13 39.054 0.300 . 1 . . . . 64 ILE CB . 11123 1 727 . 1 1 64 64 ILE CD1 C 13 13.072 0.300 . 1 . . . . 64 ILE CD1 . 11123 1 728 . 1 1 64 64 ILE CG1 C 13 27.186 0.300 . 1 . . . . 64 ILE CG1 . 11123 1 729 . 1 1 64 64 ILE CG2 C 13 17.650 0.300 . 1 . . . . 64 ILE CG2 . 11123 1 730 . 1 1 64 64 ILE N N 15 121.064 0.300 . 1 . . . . 64 ILE N . 11123 1 731 . 1 1 65 65 GLU H H 1 8.403 0.030 . 1 . . . . 65 GLU H . 11123 1 732 . 1 1 65 65 GLU HA H 1 4.289 0.030 . 1 . . . . 65 GLU HA . 11123 1 733 . 1 1 65 65 GLU HB2 H 1 1.890 0.030 . 2 . . . . 65 GLU HB2 . 11123 1 734 . 1 1 65 65 GLU HB3 H 1 2.008 0.030 . 2 . . . . 65 GLU HB3 . 11123 1 735 . 1 1 65 65 GLU HG2 H 1 2.207 0.030 . 2 . . . . 65 GLU HG2 . 11123 1 736 . 1 1 65 65 GLU C C 13 175.729 0.300 . 1 . . . . 65 GLU C . 11123 1 737 . 1 1 65 65 GLU CA C 13 56.298 0.300 . 1 . . . . 65 GLU CA . 11123 1 738 . 1 1 65 65 GLU CB C 13 30.608 0.300 . 1 . . . . 65 GLU CB . 11123 1 739 . 1 1 65 65 GLU CG C 13 36.250 0.300 . 1 . . . . 65 GLU CG . 11123 1 740 . 1 1 65 65 GLU N N 15 124.859 0.300 . 1 . . . . 65 GLU N . 11123 1 741 . 1 1 66 66 ASP H H 1 8.353 0.030 . 1 . . . . 66 ASP H . 11123 1 742 . 1 1 66 66 ASP HA H 1 4.857 0.030 . 1 . . . . 66 ASP HA . 11123 1 743 . 1 1 66 66 ASP HB2 H 1 2.773 0.030 . 2 . . . . 66 ASP HB2 . 11123 1 744 . 1 1 66 66 ASP HB3 H 1 2.527 0.030 . 2 . . . . 66 ASP HB3 . 11123 1 745 . 1 1 66 66 ASP C C 13 174.713 0.300 . 1 . . . . 66 ASP C . 11123 1 746 . 1 1 66 66 ASP CA C 13 52.243 0.300 . 1 . . . . 66 ASP CA . 11123 1 747 . 1 1 66 66 ASP CB C 13 41.353 0.300 . 1 . . . . 66 ASP CB . 11123 1 748 . 1 1 66 66 ASP N N 15 122.942 0.300 . 1 . . . . 66 ASP N . 11123 1 749 . 1 1 67 67 PRO HA H 1 4.383 0.030 . 1 . . . . 67 PRO HA . 11123 1 750 . 1 1 67 67 PRO HB2 H 1 2.188 0.030 . 2 . . . . 67 PRO HB2 . 11123 1 751 . 1 1 67 67 PRO HB3 H 1 1.691 0.030 . 2 . . . . 67 PRO HB3 . 11123 1 752 . 1 1 67 67 PRO HD2 H 1 3.810 0.030 . 2 . . . . 67 PRO HD2 . 11123 1 753 . 1 1 67 67 PRO HD3 H 1 3.758 0.030 . 2 . . . . 67 PRO HD3 . 11123 1 754 . 1 1 67 67 PRO HG2 H 1 1.953 0.030 . 2 . . . . 67 PRO HG2 . 11123 1 755 . 1 1 67 67 PRO HG3 H 1 1.757 0.030 . 2 . . . . 67 PRO HG3 . 11123 1 756 . 1 1 67 67 PRO C C 13 176.860 0.300 . 1 . . . . 67 PRO C . 11123 1 757 . 1 1 67 67 PRO CA C 13 63.482 0.300 . 1 . . . . 67 PRO CA . 11123 1 758 . 1 1 67 67 PRO CB C 13 32.028 0.300 . 1 . . . . 67 PRO CB . 11123 1 759 . 1 1 67 67 PRO CD C 13 50.730 0.300 . 1 . . . . 67 PRO CD . 11123 1 760 . 1 1 67 67 PRO CG C 13 26.877 0.300 . 1 . . . . 67 PRO CG . 11123 1 761 . 1 1 68 68 TYR H H 1 8.306 0.030 . 1 . . . . 68 TYR H . 11123 1 762 . 1 1 68 68 TYR HA H 1 4.544 0.030 . 1 . . . . 68 TYR HA . 11123 1 763 . 1 1 68 68 TYR HB2 H 1 3.108 0.030 . 2 . . . . 68 TYR HB2 . 11123 1 764 . 1 1 68 68 TYR HB3 H 1 3.007 0.030 . 2 . . . . 68 TYR HB3 . 11123 1 765 . 1 1 68 68 TYR HD1 H 1 7.175 0.030 . 1 . . . . 68 TYR HD1 . 11123 1 766 . 1 1 68 68 TYR HD2 H 1 7.175 0.030 . 1 . . . . 68 TYR HD2 . 11123 1 767 . 1 1 68 68 TYR HE1 H 1 6.852 0.030 . 1 . . . . 68 TYR HE1 . 11123 1 768 . 1 1 68 68 TYR HE2 H 1 6.852 0.030 . 1 . . . . 68 TYR HE2 . 11123 1 769 . 1 1 68 68 TYR C C 13 175.815 0.300 . 1 . . . . 68 TYR C . 11123 1 770 . 1 1 68 68 TYR CA C 13 58.009 0.300 . 1 . . . . 68 TYR CA . 11123 1 771 . 1 1 68 68 TYR CB C 13 38.159 0.300 . 1 . . . . 68 TYR CB . 11123 1 772 . 1 1 68 68 TYR CD1 C 13 133.141 0.300 . 1 . . . . 68 TYR CD1 . 11123 1 773 . 1 1 68 68 TYR CD2 C 13 133.141 0.300 . 1 . . . . 68 TYR CD2 . 11123 1 774 . 1 1 68 68 TYR CE1 C 13 118.247 0.300 . 1 . . . . 68 TYR CE1 . 11123 1 775 . 1 1 68 68 TYR CE2 C 13 118.247 0.300 . 1 . . . . 68 TYR CE2 . 11123 1 776 . 1 1 68 68 TYR N N 15 119.757 0.300 . 1 . . . . 68 TYR N . 11123 1 777 . 1 1 69 69 LEU H H 1 7.785 0.030 . 1 . . . . 69 LEU H . 11123 1 778 . 1 1 69 69 LEU HA H 1 4.292 0.030 . 1 . . . . 69 LEU HA . 11123 1 779 . 1 1 69 69 LEU HB2 H 1 1.616 0.030 . 2 . . . . 69 LEU HB2 . 11123 1 780 . 1 1 69 69 LEU HB3 H 1 1.572 0.030 . 2 . . . . 69 LEU HB3 . 11123 1 781 . 1 1 69 69 LEU HD11 H 1 0.946 0.030 . 1 . . . . 69 LEU HD1 . 11123 1 782 . 1 1 69 69 LEU HD12 H 1 0.946 0.030 . 1 . . . . 69 LEU HD1 . 11123 1 783 . 1 1 69 69 LEU HD13 H 1 0.946 0.030 . 1 . . . . 69 LEU HD1 . 11123 1 784 . 1 1 69 69 LEU HD21 H 1 0.881 0.030 . 1 . . . . 69 LEU HD2 . 11123 1 785 . 1 1 69 69 LEU HD22 H 1 0.881 0.030 . 1 . . . . 69 LEU HD2 . 11123 1 786 . 1 1 69 69 LEU HD23 H 1 0.881 0.030 . 1 . . . . 69 LEU HD2 . 11123 1 787 . 1 1 69 69 LEU C C 13 176.933 0.300 . 1 . . . . 69 LEU C . 11123 1 788 . 1 1 69 69 LEU CA C 13 55.087 0.300 . 1 . . . . 69 LEU CA . 11123 1 789 . 1 1 69 69 LEU CB C 13 42.529 0.300 . 1 . . . . 69 LEU CB . 11123 1 790 . 1 1 69 69 LEU CD1 C 13 24.966 0.300 . 2 . . . . 69 LEU CD1 . 11123 1 791 . 1 1 69 69 LEU CD2 C 13 23.739 0.300 . 2 . . . . 69 LEU CD2 . 11123 1 792 . 1 1 69 69 LEU CG C 13 27.021 0.300 . 1 . . . . 69 LEU CG . 11123 1 793 . 1 1 69 69 LEU N N 15 123.755 0.300 . 1 . . . . 69 LEU N . 11123 1 794 . 1 1 70 70 GLU H H 1 8.299 0.030 . 1 . . . . 70 GLU H . 11123 1 795 . 1 1 70 70 GLU HA H 1 4.224 0.030 . 1 . . . . 70 GLU HA . 11123 1 796 . 1 1 70 70 GLU HB2 H 1 2.049 0.030 . 2 . . . . 70 GLU HB2 . 11123 1 797 . 1 1 70 70 GLU HB3 H 1 1.953 0.030 . 2 . . . . 70 GLU HB3 . 11123 1 798 . 1 1 70 70 GLU HG2 H 1 2.263 0.030 . 2 . . . . 70 GLU HG2 . 11123 1 799 . 1 1 70 70 GLU HG3 H 1 2.398 0.030 . 2 . . . . 70 GLU HG3 . 11123 1 800 . 1 1 70 70 GLU C C 13 176.230 0.300 . 1 . . . . 70 GLU C . 11123 1 801 . 1 1 70 70 GLU CA C 13 56.724 0.300 . 1 . . . . 70 GLU CA . 11123 1 802 . 1 1 70 70 GLU CB C 13 30.361 0.300 . 1 . . . . 70 GLU CB . 11123 1 803 . 1 1 70 70 GLU CG C 13 36.646 0.300 . 1 . . . . 70 GLU CG . 11123 1 804 . 1 1 70 70 GLU N N 15 121.974 0.300 . 1 . . . . 70 GLU N . 11123 1 805 . 1 1 71 71 ASN H H 1 8.478 0.030 . 1 . . . . 71 ASN H . 11123 1 806 . 1 1 71 71 ASN HA H 1 4.765 0.030 . 1 . . . . 71 ASN HA . 11123 1 807 . 1 1 71 71 ASN HB2 H 1 2.872 0.030 . 2 . . . . 71 ASN HB2 . 11123 1 808 . 1 1 71 71 ASN HB3 H 1 2.789 0.030 . 2 . . . . 71 ASN HB3 . 11123 1 809 . 1 1 71 71 ASN HD21 H 1 7.623 0.030 . 2 . . . . 71 ASN HD21 . 11123 1 810 . 1 1 71 71 ASN HD22 H 1 6.925 0.030 . 2 . . . . 71 ASN HD22 . 11123 1 811 . 1 1 71 71 ASN C C 13 175.341 0.300 . 1 . . . . 71 ASN C . 11123 1 812 . 1 1 71 71 ASN CA C 13 53.251 0.300 . 1 . . . . 71 ASN CA . 11123 1 813 . 1 1 71 71 ASN CB C 13 39.170 0.300 . 1 . . . . 71 ASN CB . 11123 1 814 . 1 1 71 71 ASN N N 15 119.930 0.300 . 1 . . . . 71 ASN N . 11123 1 815 . 1 1 71 71 ASN ND2 N 15 112.937 0.300 . 1 . . . . 71 ASN ND2 . 11123 1 816 . 1 1 72 72 SER H H 1 8.367 0.030 . 1 . . . . 72 SER H . 11123 1 817 . 1 1 72 72 SER HA H 1 4.462 0.030 . 1 . . . . 72 SER HA . 11123 1 818 . 1 1 72 72 SER HB2 H 1 3.888 0.030 . 2 . . . . 72 SER HB2 . 11123 1 819 . 1 1 72 72 SER C C 13 174.504 0.300 . 1 . . . . 72 SER C . 11123 1 820 . 1 1 72 72 SER CA C 13 58.669 0.300 . 1 . . . . 72 SER CA . 11123 1 821 . 1 1 72 72 SER CB C 13 64.063 0.300 . 1 . . . . 72 SER CB . 11123 1 822 . 1 1 72 72 SER N N 15 116.661 0.300 . 1 . . . . 72 SER N . 11123 1 823 . 1 1 73 73 ASP H H 1 8.449 0.030 . 1 . . . . 73 ASP H . 11123 1 824 . 1 1 73 73 ASP HA H 1 4.702 0.030 . 1 . . . . 73 ASP HA . 11123 1 825 . 1 1 73 73 ASP HB2 H 1 2.765 0.030 . 2 . . . . 73 ASP HB2 . 11123 1 826 . 1 1 73 73 ASP HB3 H 1 2.707 0.030 . 2 . . . . 73 ASP HB3 . 11123 1 827 . 1 1 73 73 ASP C C 13 176.380 0.300 . 1 . . . . 73 ASP C . 11123 1 828 . 1 1 73 73 ASP CA C 13 54.548 0.300 . 1 . . . . 73 ASP CA . 11123 1 829 . 1 1 73 73 ASP CB C 13 41.349 0.300 . 1 . . . . 73 ASP CB . 11123 1 830 . 1 1 73 73 ASP N N 15 122.551 0.300 . 1 . . . . 73 ASP N . 11123 1 831 . 1 1 74 74 SER H H 1 8.253 0.030 . 1 . . . . 74 SER H . 11123 1 832 . 1 1 74 74 SER C C 13 174.790 0.300 . 1 . . . . 74 SER C . 11123 1 833 . 1 1 74 74 SER CA C 13 58.518 0.300 . 1 . . . . 74 SER CA . 11123 1 834 . 1 1 74 74 SER CB C 13 64.073 0.300 . 1 . . . . 74 SER CB . 11123 1 835 . 1 1 74 74 SER N N 15 116.051 0.300 . 1 . . . . 74 SER N . 11123 1 836 . 1 1 75 75 GLY HA2 H 1 4.143 0.030 . 2 . . . . 75 GLY HA2 . 11123 1 837 . 1 1 75 75 GLY CA C 13 44.775 0.300 . 1 . . . . 75 GLY CA . 11123 1 838 . 1 1 76 76 PRO HA H 1 4.510 0.030 . 1 . . . . 76 PRO HA . 11123 1 839 . 1 1 76 76 PRO HB2 H 1 2.320 0.030 . 2 . . . . 76 PRO HB2 . 11123 1 840 . 1 1 76 76 PRO HB3 H 1 1.997 0.030 . 2 . . . . 76 PRO HB3 . 11123 1 841 . 1 1 76 76 PRO HD2 H 1 3.657 0.030 . 2 . . . . 76 PRO HD2 . 11123 1 842 . 1 1 76 76 PRO HG2 H 1 2.044 0.030 . 2 . . . . 76 PRO HG2 . 11123 1 843 . 1 1 76 76 PRO C C 13 177.522 0.300 . 1 . . . . 76 PRO C . 11123 1 844 . 1 1 76 76 PRO CA C 13 63.297 0.300 . 1 . . . . 76 PRO CA . 11123 1 845 . 1 1 76 76 PRO CB C 13 32.152 0.300 . 1 . . . . 76 PRO CB . 11123 1 846 . 1 1 76 76 PRO CD C 13 49.855 0.300 . 1 . . . . 76 PRO CD . 11123 1 847 . 1 1 76 76 PRO CG C 13 27.170 0.300 . 1 . . . . 76 PRO CG . 11123 1 848 . 1 1 77 77 SER H H 1 8.544 0.030 . 1 . . . . 77 SER H . 11123 1 849 . 1 1 77 77 SER HA H 1 4.530 0.030 . 1 . . . . 77 SER HA . 11123 1 850 . 1 1 77 77 SER HB2 H 1 3.915 0.030 . 2 . . . . 77 SER HB2 . 11123 1 851 . 1 1 77 77 SER C C 13 174.799 0.300 . 1 . . . . 77 SER C . 11123 1 852 . 1 1 77 77 SER CA C 13 58.405 0.300 . 1 . . . . 77 SER CA . 11123 1 853 . 1 1 77 77 SER CB C 13 64.019 0.300 . 1 . . . . 77 SER CB . 11123 1 854 . 1 1 77 77 SER N N 15 116.499 0.300 . 1 . . . . 77 SER N . 11123 1 855 . 1 1 78 78 SER H H 1 8.362 0.030 . 1 . . . . 78 SER H . 11123 1 856 . 1 1 78 78 SER HA H 1 4.517 0.030 . 1 . . . . 78 SER HA . 11123 1 857 . 1 1 78 78 SER HB2 H 1 3.929 0.030 . 2 . . . . 78 SER HB2 . 11123 1 858 . 1 1 78 78 SER C C 13 174.035 0.300 . 1 . . . . 78 SER C . 11123 1 859 . 1 1 78 78 SER CA C 13 58.425 0.300 . 1 . . . . 78 SER CA . 11123 1 860 . 1 1 78 78 SER CB C 13 64.224 0.300 . 1 . . . . 78 SER CB . 11123 1 861 . 1 1 78 78 SER N N 15 118.005 0.300 . 1 . . . . 78 SER N . 11123 1 862 . 1 1 79 79 GLY H H 1 8.073 0.030 . 1 . . . . 79 GLY H . 11123 1 863 . 1 1 79 79 GLY C C 13 179.089 0.300 . 1 . . . . 79 GLY C . 11123 1 864 . 1 1 79 79 GLY CA C 13 46.225 0.300 . 1 . . . . 79 GLY CA . 11123 1 865 . 1 1 79 79 GLY N N 15 116.920 0.300 . 1 . . . . 79 GLY N . 11123 1 stop_ save_