data_11150 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11150 _Entry.Title ; Solution structure of the Somatomedin B domain of human Ectonucleotide pyrophosphatase/phosphodiesterase family member ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-04-15 _Entry.Accession_date 2010-04-15 _Entry.Last_release_date 2011-05-05 _Entry.Original_release_date 2011-05-05 _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 H. Abe . . . 11150 2 A. Sasagawa . . . 11150 3 N. Tochio . . . 11150 4 T. Tomizawa . . . 11150 5 S. Koshiba . . . 11150 6 M. Inoue . . . 11150 7 T. Kigawa . . . 11150 8 S. Yokoyama . . . 11150 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)' . 11150 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11150 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 11150 '15N chemical shifts' 47 11150 '1H chemical shifts' 263 11150 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 . . 2011-05-05 2010-04-15 original author . 11150 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2YS0 'BMRB Entry Tracking System' 11150 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11150 _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 Somatomedin B domain of human Ectonucleotide pyrophosphatase/phosphodiesterase family member ; _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 H. Abe . . . 11150 1 2 A. Sasagawa . . . 11150 1 3 N. Tochio . . . 11150 1 4 T. Tomizawa . . . 11150 1 5 S. Koshiba . . . 11150 1 6 M. Inoue . . . 11150 1 7 T. Kigawa . . . 11150 1 8 S. Yokoyama . . . 11150 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11150 _Assembly.ID 1 _Assembly.Name 'Ectonucleotide pyrophosphatase/phosphodiesterase family 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 'E.C.3.1.4.1, 3.6.1.9' _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 'somatomedin B' 1 $entity_1 A . yes native no no . . . 11150 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 2ys0 . . . . . . 11150 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11150 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'somatomedin B' _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 ; GSSGSSGWTCNKFRCGEKRL TRSLCACSDDCKDQGDCCIN YSSVCQGEKSSGPSSG ; _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 56 _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 2YS0 . "Solution Structure Of The Somatomedin B Domain Of Human Ectonucleotide PyrophosphatasePHOSPHODIESTERASE FAMILY Member" . . . . . 100.00 56 100.00 100.00 3.37e-29 . . . . 11150 1 2 no DBJ BAA02054 . "nucleotide pyrophosphatase [Homo sapiens]" . . . . . 76.79 873 97.67 100.00 5.88e-20 . . . . 11150 1 3 no DBJ BAG37385 . "unnamed protein product [Homo sapiens]" . . . . . 76.79 873 97.67 100.00 5.83e-20 . . . . 11150 1 4 no EMBL CAC39442 . "plasma cell membrane glycoprotein [Homo sapiens]" . . . . . 76.79 925 97.67 100.00 5.67e-20 . . . . 11150 1 5 no GB AAA63237 . "plasma cell membrane glycoprotein PC-1 [Homo sapiens]" . . . . . 76.79 873 97.67 100.00 5.88e-20 . . . . 11150 1 6 no GB AAD38420 . "plasma cell membrane glycoprotein PC-1 [Homo sapiens]" . . . . . 69.64 41 100.00 100.00 1.28e-18 . . . . 11150 1 7 no GB AAD38421 . "plasma cell membrane glycoprotein PC-1 [Homo sapiens]" . . . . . 69.64 41 97.44 100.00 5.44e-18 . . . . 11150 1 8 no GB AAF36094 . "PDNP1 [Homo sapiens]" . . . . . 76.79 925 97.67 100.00 5.67e-20 . . . . 11150 1 9 no GB AAH59375 . "Ectonucleotide pyrophosphatase/phosphodiesterase 1 [Homo sapiens]" . . . . . 76.79 873 97.67 100.00 5.88e-20 . . . . 11150 1 10 no REF NP_001162404 . "ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Papio anubis]" . . . . . 76.79 925 100.00 100.00 1.21e-20 . . . . 11150 1 11 no REF NP_006199 . "ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Homo sapiens]" . . . . . 76.79 925 97.67 100.00 5.67e-20 . . . . 11150 1 12 no REF XP_001103359 . "PREDICTED: ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Macaca mulatta]" . . . . . 76.79 925 100.00 100.00 1.28e-20 . . . . 11150 1 13 no REF XP_002747012 . "PREDICTED: ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Callithrix jacchus]" . . . . . 76.79 925 97.67 100.00 3.56e-20 . . . . 11150 1 14 no REF XP_002817408 . "PREDICTED: ectonucleotide pyrophosphatase/phosphodiesterase family member 1 [Pongo abelii]" . . . . . 76.79 925 100.00 100.00 1.35e-20 . . . . 11150 1 15 no SP P22413 . "RecName: Full=Ectonucleotide pyrophosphatase/phosphodiesterase family member 1; Short=E-NPP 1; AltName: Full=Membrane component" . . . . . 76.79 925 97.67 100.00 5.67e-20 . . . . 11150 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'somatomedin B' . 11150 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 . 11150 1 2 . SER . 11150 1 3 . SER . 11150 1 4 . GLY . 11150 1 5 . SER . 11150 1 6 . SER . 11150 1 7 . GLY . 11150 1 8 . TRP . 11150 1 9 . THR . 11150 1 10 . CYS . 11150 1 11 . ASN . 11150 1 12 . LYS . 11150 1 13 . PHE . 11150 1 14 . ARG . 11150 1 15 . CYS . 11150 1 16 . GLY . 11150 1 17 . GLU . 11150 1 18 . LYS . 11150 1 19 . ARG . 11150 1 20 . LEU . 11150 1 21 . THR . 11150 1 22 . ARG . 11150 1 23 . SER . 11150 1 24 . LEU . 11150 1 25 . CYS . 11150 1 26 . ALA . 11150 1 27 . CYS . 11150 1 28 . SER . 11150 1 29 . ASP . 11150 1 30 . ASP . 11150 1 31 . CYS . 11150 1 32 . LYS . 11150 1 33 . ASP . 11150 1 34 . GLN . 11150 1 35 . GLY . 11150 1 36 . ASP . 11150 1 37 . CYS . 11150 1 38 . CYS . 11150 1 39 . ILE . 11150 1 40 . ASN . 11150 1 41 . TYR . 11150 1 42 . SER . 11150 1 43 . SER . 11150 1 44 . VAL . 11150 1 45 . CYS . 11150 1 46 . GLN . 11150 1 47 . GLY . 11150 1 48 . GLU . 11150 1 49 . LYS . 11150 1 50 . SER . 11150 1 51 . SER . 11150 1 52 . GLY . 11150 1 53 . PRO . 11150 1 54 . SER . 11150 1 55 . SER . 11150 1 56 . GLY . 11150 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 11150 1 . SER 2 2 11150 1 . SER 3 3 11150 1 . GLY 4 4 11150 1 . SER 5 5 11150 1 . SER 6 6 11150 1 . GLY 7 7 11150 1 . TRP 8 8 11150 1 . THR 9 9 11150 1 . CYS 10 10 11150 1 . ASN 11 11 11150 1 . LYS 12 12 11150 1 . PHE 13 13 11150 1 . ARG 14 14 11150 1 . CYS 15 15 11150 1 . GLY 16 16 11150 1 . GLU 17 17 11150 1 . LYS 18 18 11150 1 . ARG 19 19 11150 1 . LEU 20 20 11150 1 . THR 21 21 11150 1 . ARG 22 22 11150 1 . SER 23 23 11150 1 . LEU 24 24 11150 1 . CYS 25 25 11150 1 . ALA 26 26 11150 1 . CYS 27 27 11150 1 . SER 28 28 11150 1 . ASP 29 29 11150 1 . ASP 30 30 11150 1 . CYS 31 31 11150 1 . LYS 32 32 11150 1 . ASP 33 33 11150 1 . GLN 34 34 11150 1 . GLY 35 35 11150 1 . ASP 36 36 11150 1 . CYS 37 37 11150 1 . CYS 38 38 11150 1 . ILE 39 39 11150 1 . ASN 40 40 11150 1 . TYR 41 41 11150 1 . SER 42 42 11150 1 . SER 43 43 11150 1 . VAL 44 44 11150 1 . CYS 45 45 11150 1 . GLN 46 46 11150 1 . GLY 47 47 11150 1 . GLU 48 48 11150 1 . LYS 49 49 11150 1 . SER 50 50 11150 1 . SER 51 51 11150 1 . GLY 52 52 11150 1 . PRO 53 53 11150 1 . SER 54 54 11150 1 . SER 55 55 11150 1 . GLY 56 56 11150 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 11150 _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 . . . . . . . . . . . . . . . . . . . . . 11150 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 11150 _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' . . 562 Escherichia coli . . . . . . . . . . . . . . . . P050118-03 . . . . . . 11150 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11150 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.80mM 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 'somatomedin B' '[U-13C; U-15N]' . . 1 $entity_1 . protein 0.80 . . mM . . . . 11150 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11150 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11150 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11150 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11150 1 6 H2O . . . . . . solvent 90 . . % . . . . 11150 1 7 D2O . . . . . . solvent 10 . . % . . . . 11150 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 11150 _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 11150 1 pH 7.0 0.05 pH 11150 1 pressure 1 0.001 atm 11150 1 temperature 296 0.1 K 11150 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11150 _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 . . 11150 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11150 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11150 _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.' . . 11150 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11150 2 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 11150 _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.' . . 11150 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11150 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11150 _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.' . . 11150 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11150 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11150 _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.' . . 11150 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11150 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 11150 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 11150 _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 . 700 . . . 11150 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 11150 _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 . . . . . . . . . . . . . . . . 11150 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11150 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 11150 _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 . . . . . . . . . 11150 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11150 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11150 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 11150 _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 11150 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11150 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 . . 11150 1 2 $NMRPipe . . 11150 1 3 $NMRVIEW . . 11150 1 4 $Kujira . . 11150 1 5 $CYANA . . 11150 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 3.970 0.030 . 1 . . . . 7 GLY HA2 . 11150 1 2 . 1 1 7 7 GLY HA3 H 1 3.970 0.030 . 1 . . . . 7 GLY HA3 . 11150 1 3 . 1 1 7 7 GLY C C 13 174.208 0.300 . 1 . . . . 7 GLY C . 11150 1 4 . 1 1 7 7 GLY CA C 13 45.642 0.300 . 1 . . . . 7 GLY CA . 11150 1 5 . 1 1 8 8 TRP H H 1 8.077 0.030 . 1 . . . . 8 TRP H . 11150 1 6 . 1 1 8 8 TRP HA H 1 4.995 0.030 . 1 . . . . 8 TRP HA . 11150 1 7 . 1 1 8 8 TRP HB2 H 1 3.143 0.030 . 2 . . . . 8 TRP HB2 . 11150 1 8 . 1 1 8 8 TRP HB3 H 1 3.581 0.030 . 2 . . . . 8 TRP HB3 . 11150 1 9 . 1 1 8 8 TRP HD1 H 1 7.235 0.030 . 1 . . . . 8 TRP HD1 . 11150 1 10 . 1 1 8 8 TRP HE1 H 1 10.175 0.030 . 1 . . . . 8 TRP HE1 . 11150 1 11 . 1 1 8 8 TRP HE3 H 1 7.650 0.030 . 1 . . . . 8 TRP HE3 . 11150 1 12 . 1 1 8 8 TRP HH2 H 1 7.254 0.030 . 1 . . . . 8 TRP HH2 . 11150 1 13 . 1 1 8 8 TRP HZ2 H 1 7.526 0.030 . 1 . . . . 8 TRP HZ2 . 11150 1 14 . 1 1 8 8 TRP HZ3 H 1 7.115 0.030 . 1 . . . . 8 TRP HZ3 . 11150 1 15 . 1 1 8 8 TRP C C 13 175.052 0.300 . 1 . . . . 8 TRP C . 11150 1 16 . 1 1 8 8 TRP CA C 13 57.629 0.300 . 1 . . . . 8 TRP CA . 11150 1 17 . 1 1 8 8 TRP CB C 13 30.106 0.300 . 1 . . . . 8 TRP CB . 11150 1 18 . 1 1 8 8 TRP CD1 C 13 127.113 0.300 . 1 . . . . 8 TRP CD1 . 11150 1 19 . 1 1 8 8 TRP CE3 C 13 120.554 0.300 . 1 . . . . 8 TRP CE3 . 11150 1 20 . 1 1 8 8 TRP CH2 C 13 124.705 0.300 . 1 . . . . 8 TRP CH2 . 11150 1 21 . 1 1 8 8 TRP CZ2 C 13 115.157 0.300 . 1 . . . . 8 TRP CZ2 . 11150 1 22 . 1 1 8 8 TRP CZ3 C 13 122.378 0.300 . 1 . . . . 8 TRP CZ3 . 11150 1 23 . 1 1 8 8 TRP N N 15 118.332 0.300 . 1 . . . . 8 TRP N . 11150 1 24 . 1 1 8 8 TRP NE1 N 15 129.243 0.300 . 1 . . . . 8 TRP NE1 . 11150 1 25 . 1 1 9 9 THR H H 1 7.495 0.030 . 1 . . . . 9 THR H . 11150 1 26 . 1 1 9 9 THR HA H 1 4.650 0.030 . 1 . . . . 9 THR HA . 11150 1 27 . 1 1 9 9 THR HB H 1 4.146 0.030 . 1 . . . . 9 THR HB . 11150 1 28 . 1 1 9 9 THR HG21 H 1 1.059 0.030 . 1 . . . . 9 THR HG2 . 11150 1 29 . 1 1 9 9 THR HG22 H 1 1.059 0.030 . 1 . . . . 9 THR HG2 . 11150 1 30 . 1 1 9 9 THR HG23 H 1 1.059 0.030 . 1 . . . . 9 THR HG2 . 11150 1 31 . 1 1 9 9 THR C C 13 174.574 0.300 . 1 . . . . 9 THR C . 11150 1 32 . 1 1 9 9 THR CA C 13 59.458 0.300 . 1 . . . . 9 THR CA . 11150 1 33 . 1 1 9 9 THR CB C 13 71.298 0.300 . 1 . . . . 9 THR CB . 11150 1 34 . 1 1 9 9 THR CG2 C 13 21.685 0.300 . 1 . . . . 9 THR CG2 . 11150 1 35 . 1 1 9 9 THR N N 15 108.301 0.300 . 1 . . . . 9 THR N . 11150 1 36 . 1 1 10 10 CYS H H 1 9.791 0.030 . 1 . . . . 10 CYS H . 11150 1 37 . 1 1 10 10 CYS HA H 1 4.760 0.030 . 1 . . . . 10 CYS HA . 11150 1 38 . 1 1 10 10 CYS HB2 H 1 2.391 0.030 . 2 . . . . 10 CYS HB2 . 11150 1 39 . 1 1 10 10 CYS HB3 H 1 2.954 0.030 . 2 . . . . 10 CYS HB3 . 11150 1 40 . 1 1 10 10 CYS C C 13 173.774 0.300 . 1 . . . . 10 CYS C . 11150 1 41 . 1 1 10 10 CYS CA C 13 54.411 0.300 . 1 . . . . 10 CYS CA . 11150 1 42 . 1 1 10 10 CYS CB C 13 40.647 0.300 . 1 . . . . 10 CYS CB . 11150 1 43 . 1 1 10 10 CYS N N 15 118.419 0.300 . 1 . . . . 10 CYS N . 11150 1 44 . 1 1 11 11 ASN H H 1 6.916 0.030 . 1 . . . . 11 ASN H . 11150 1 45 . 1 1 11 11 ASN HA H 1 4.620 0.030 . 1 . . . . 11 ASN HA . 11150 1 46 . 1 1 11 11 ASN HB2 H 1 3.045 0.030 . 1 . . . . 11 ASN HB2 . 11150 1 47 . 1 1 11 11 ASN HB3 H 1 3.045 0.030 . 1 . . . . 11 ASN HB3 . 11150 1 48 . 1 1 11 11 ASN HD21 H 1 7.710 0.030 . 2 . . . . 11 ASN HD21 . 11150 1 49 . 1 1 11 11 ASN HD22 H 1 7.125 0.030 . 2 . . . . 11 ASN HD22 . 11150 1 50 . 1 1 11 11 ASN C C 13 174.679 0.300 . 1 . . . . 11 ASN C . 11150 1 51 . 1 1 11 11 ASN CA C 13 51.760 0.300 . 1 . . . . 11 ASN CA . 11150 1 52 . 1 1 11 11 ASN CB C 13 40.367 0.300 . 1 . . . . 11 ASN CB . 11150 1 53 . 1 1 11 11 ASN N N 15 115.171 0.300 . 1 . . . . 11 ASN N . 11150 1 54 . 1 1 11 11 ASN ND2 N 15 113.689 0.300 . 1 . . . . 11 ASN ND2 . 11150 1 55 . 1 1 12 12 LYS HA H 1 3.988 0.030 . 1 . . . . 12 LYS HA . 11150 1 56 . 1 1 12 12 LYS HB2 H 1 1.703 0.030 . 2 . . . . 12 LYS HB2 . 11150 1 57 . 1 1 12 12 LYS HB3 H 1 1.600 0.030 . 2 . . . . 12 LYS HB3 . 11150 1 58 . 1 1 12 12 LYS HD2 H 1 1.546 0.030 . 1 . . . . 12 LYS HD2 . 11150 1 59 . 1 1 12 12 LYS HD3 H 1 1.546 0.030 . 1 . . . . 12 LYS HD3 . 11150 1 60 . 1 1 12 12 LYS HE2 H 1 2.867 0.030 . 1 . . . . 12 LYS HE2 . 11150 1 61 . 1 1 12 12 LYS HE3 H 1 2.867 0.030 . 1 . . . . 12 LYS HE3 . 11150 1 62 . 1 1 12 12 LYS HG2 H 1 1.195 0.030 . 2 . . . . 12 LYS HG2 . 11150 1 63 . 1 1 12 12 LYS HG3 H 1 1.058 0.030 . 2 . . . . 12 LYS HG3 . 11150 1 64 . 1 1 12 12 LYS C C 13 177.597 0.300 . 1 . . . . 12 LYS C . 11150 1 65 . 1 1 12 12 LYS CA C 13 59.582 0.300 . 1 . . . . 12 LYS CA . 11150 1 66 . 1 1 12 12 LYS CB C 13 31.909 0.300 . 1 . . . . 12 LYS CB . 11150 1 67 . 1 1 12 12 LYS CD C 13 28.993 0.300 . 1 . . . . 12 LYS CD . 11150 1 68 . 1 1 12 12 LYS CE C 13 42.118 0.300 . 1 . . . . 12 LYS CE . 11150 1 69 . 1 1 12 12 LYS CG C 13 24.125 0.300 . 1 . . . . 12 LYS CG . 11150 1 70 . 1 1 13 13 PHE H H 1 7.901 0.030 . 1 . . . . 13 PHE H . 11150 1 71 . 1 1 13 13 PHE HA H 1 4.420 0.030 . 1 . . . . 13 PHE HA . 11150 1 72 . 1 1 13 13 PHE HB2 H 1 3.264 0.030 . 2 . . . . 13 PHE HB2 . 11150 1 73 . 1 1 13 13 PHE HB3 H 1 3.147 0.030 . 2 . . . . 13 PHE HB3 . 11150 1 74 . 1 1 13 13 PHE HD1 H 1 7.268 0.030 . 1 . . . . 13 PHE HD1 . 11150 1 75 . 1 1 13 13 PHE HD2 H 1 7.268 0.030 . 1 . . . . 13 PHE HD2 . 11150 1 76 . 1 1 13 13 PHE HE1 H 1 7.390 0.030 . 1 . . . . 13 PHE HE1 . 11150 1 77 . 1 1 13 13 PHE HE2 H 1 7.390 0.030 . 1 . . . . 13 PHE HE2 . 11150 1 78 . 1 1 13 13 PHE HZ H 1 7.325 0.030 . 1 . . . . 13 PHE HZ . 11150 1 79 . 1 1 13 13 PHE C C 13 177.225 0.300 . 1 . . . . 13 PHE C . 11150 1 80 . 1 1 13 13 PHE CA C 13 59.646 0.300 . 1 . . . . 13 PHE CA . 11150 1 81 . 1 1 13 13 PHE CB C 13 38.401 0.300 . 1 . . . . 13 PHE CB . 11150 1 82 . 1 1 13 13 PHE CD1 C 13 131.695 0.300 . 1 . . . . 13 PHE CD1 . 11150 1 83 . 1 1 13 13 PHE CD2 C 13 131.695 0.300 . 1 . . . . 13 PHE CD2 . 11150 1 84 . 1 1 13 13 PHE CE1 C 13 131.607 0.300 . 1 . . . . 13 PHE CE1 . 11150 1 85 . 1 1 13 13 PHE CE2 C 13 131.607 0.300 . 1 . . . . 13 PHE CE2 . 11150 1 86 . 1 1 13 13 PHE CZ C 13 130.098 0.300 . 1 . . . . 13 PHE CZ . 11150 1 87 . 1 1 13 13 PHE N N 15 117.375 0.300 . 1 . . . . 13 PHE N . 11150 1 88 . 1 1 14 14 ARG H H 1 7.843 0.030 . 1 . . . . 14 ARG H . 11150 1 89 . 1 1 14 14 ARG HA H 1 4.264 0.030 . 1 . . . . 14 ARG HA . 11150 1 90 . 1 1 14 14 ARG HB2 H 1 1.576 0.030 . 2 . . . . 14 ARG HB2 . 11150 1 91 . 1 1 14 14 ARG HB3 H 1 2.226 0.030 . 2 . . . . 14 ARG HB3 . 11150 1 92 . 1 1 14 14 ARG HD2 H 1 3.515 0.030 . 2 . . . . 14 ARG HD2 . 11150 1 93 . 1 1 14 14 ARG HD3 H 1 3.177 0.030 . 2 . . . . 14 ARG HD3 . 11150 1 94 . 1 1 14 14 ARG HE H 1 8.603 0.030 . 1 . . . . 14 ARG HE . 11150 1 95 . 1 1 14 14 ARG HG2 H 1 1.753 0.030 . 2 . . . . 14 ARG HG2 . 11150 1 96 . 1 1 14 14 ARG HG3 H 1 2.244 0.030 . 2 . . . . 14 ARG HG3 . 11150 1 97 . 1 1 14 14 ARG C C 13 176.660 0.300 . 1 . . . . 14 ARG C . 11150 1 98 . 1 1 14 14 ARG CA C 13 57.771 0.300 . 1 . . . . 14 ARG CA . 11150 1 99 . 1 1 14 14 ARG CB C 13 33.888 0.300 . 1 . . . . 14 ARG CB . 11150 1 100 . 1 1 14 14 ARG CD C 13 43.833 0.300 . 1 . . . . 14 ARG CD . 11150 1 101 . 1 1 14 14 ARG CG C 13 27.198 0.300 . 1 . . . . 14 ARG CG . 11150 1 102 . 1 1 14 14 ARG N N 15 116.277 0.300 . 1 . . . . 14 ARG N . 11150 1 103 . 1 1 14 14 ARG NE N 15 85.045 0.300 . 1 . . . . 14 ARG NE . 11150 1 104 . 1 1 15 15 CYS H H 1 7.473 0.030 . 1 . . . . 15 CYS H . 11150 1 105 . 1 1 15 15 CYS HA H 1 4.739 0.030 . 1 . . . . 15 CYS HA . 11150 1 106 . 1 1 15 15 CYS HB2 H 1 2.790 0.030 . 2 . . . . 15 CYS HB2 . 11150 1 107 . 1 1 15 15 CYS HB3 H 1 3.331 0.030 . 2 . . . . 15 CYS HB3 . 11150 1 108 . 1 1 15 15 CYS C C 13 176.639 0.300 . 1 . . . . 15 CYS C . 11150 1 109 . 1 1 15 15 CYS CA C 13 56.391 0.300 . 1 . . . . 15 CYS CA . 11150 1 110 . 1 1 15 15 CYS CB C 13 36.172 0.300 . 1 . . . . 15 CYS CB . 11150 1 111 . 1 1 15 15 CYS N N 15 117.190 0.300 . 1 . . . . 15 CYS N . 11150 1 112 . 1 1 16 16 GLY H H 1 8.874 0.030 . 1 . . . . 16 GLY H . 11150 1 113 . 1 1 16 16 GLY HA2 H 1 3.941 0.030 . 2 . . . . 16 GLY HA2 . 11150 1 114 . 1 1 16 16 GLY HA3 H 1 4.163 0.030 . 2 . . . . 16 GLY HA3 . 11150 1 115 . 1 1 16 16 GLY C C 13 174.679 0.300 . 1 . . . . 16 GLY C . 11150 1 116 . 1 1 16 16 GLY CA C 13 46.055 0.300 . 1 . . . . 16 GLY CA . 11150 1 117 . 1 1 16 16 GLY N N 15 112.960 0.300 . 1 . . . . 16 GLY N . 11150 1 118 . 1 1 17 17 GLU H H 1 7.886 0.030 . 1 . . . . 17 GLU H . 11150 1 119 . 1 1 17 17 GLU HA H 1 4.199 0.030 . 1 . . . . 17 GLU HA . 11150 1 120 . 1 1 17 17 GLU HB2 H 1 2.033 0.030 . 2 . . . . 17 GLU HB2 . 11150 1 121 . 1 1 17 17 GLU HB3 H 1 2.432 0.030 . 2 . . . . 17 GLU HB3 . 11150 1 122 . 1 1 17 17 GLU HG2 H 1 2.141 0.030 . 2 . . . . 17 GLU HG2 . 11150 1 123 . 1 1 17 17 GLU HG3 H 1 1.982 0.030 . 2 . . . . 17 GLU HG3 . 11150 1 124 . 1 1 17 17 GLU C C 13 176.086 0.300 . 1 . . . . 17 GLU C . 11150 1 125 . 1 1 17 17 GLU CA C 13 55.259 0.300 . 1 . . . . 17 GLU CA . 11150 1 126 . 1 1 17 17 GLU CB C 13 28.867 0.300 . 1 . . . . 17 GLU CB . 11150 1 127 . 1 1 17 17 GLU CG C 13 34.465 0.300 . 1 . . . . 17 GLU CG . 11150 1 128 . 1 1 17 17 GLU N N 15 118.746 0.300 . 1 . . . . 17 GLU N . 11150 1 129 . 1 1 18 18 LYS H H 1 8.333 0.030 . 1 . . . . 18 LYS H . 11150 1 130 . 1 1 18 18 LYS HA H 1 4.319 0.030 . 1 . . . . 18 LYS HA . 11150 1 131 . 1 1 18 18 LYS HB2 H 1 1.736 0.030 . 1 . . . . 18 LYS HB2 . 11150 1 132 . 1 1 18 18 LYS HB3 H 1 1.736 0.030 . 1 . . . . 18 LYS HB3 . 11150 1 133 . 1 1 18 18 LYS HD2 H 1 1.690 0.030 . 1 . . . . 18 LYS HD2 . 11150 1 134 . 1 1 18 18 LYS HD3 H 1 1.690 0.030 . 1 . . . . 18 LYS HD3 . 11150 1 135 . 1 1 18 18 LYS HE2 H 1 2.987 0.030 . 1 . . . . 18 LYS HE2 . 11150 1 136 . 1 1 18 18 LYS HE3 H 1 2.987 0.030 . 1 . . . . 18 LYS HE3 . 11150 1 137 . 1 1 18 18 LYS HG2 H 1 1.530 0.030 . 2 . . . . 18 LYS HG2 . 11150 1 138 . 1 1 18 18 LYS HG3 H 1 1.457 0.030 . 2 . . . . 18 LYS HG3 . 11150 1 139 . 1 1 18 18 LYS C C 13 176.787 0.300 . 1 . . . . 18 LYS C . 11150 1 140 . 1 1 18 18 LYS CA C 13 55.613 0.300 . 1 . . . . 18 LYS CA . 11150 1 141 . 1 1 18 18 LYS CB C 13 32.580 0.300 . 1 . . . . 18 LYS CB . 11150 1 142 . 1 1 18 18 LYS CD C 13 29.040 0.300 . 1 . . . . 18 LYS CD . 11150 1 143 . 1 1 18 18 LYS CE C 13 42.213 0.300 . 1 . . . . 18 LYS CE . 11150 1 144 . 1 1 18 18 LYS CG C 13 25.020 0.300 . 1 . . . . 18 LYS CG . 11150 1 145 . 1 1 18 18 LYS N N 15 122.140 0.300 . 1 . . . . 18 LYS N . 11150 1 146 . 1 1 19 19 ARG H H 1 8.546 0.030 . 1 . . . . 19 ARG H . 11150 1 147 . 1 1 19 19 ARG HA H 1 4.200 0.030 . 1 . . . . 19 ARG HA . 11150 1 148 . 1 1 19 19 ARG HB2 H 1 1.779 0.030 . 2 . . . . 19 ARG HB2 . 11150 1 149 . 1 1 19 19 ARG HB3 H 1 1.683 0.030 . 2 . . . . 19 ARG HB3 . 11150 1 150 . 1 1 19 19 ARG HD2 H 1 3.183 0.030 . 2 . . . . 19 ARG HD2 . 11150 1 151 . 1 1 19 19 ARG HD3 H 1 2.952 0.030 . 2 . . . . 19 ARG HD3 . 11150 1 152 . 1 1 19 19 ARG HE H 1 8.457 0.030 . 1 . . . . 19 ARG HE . 11150 1 153 . 1 1 19 19 ARG HG2 H 1 1.522 0.030 . 2 . . . . 19 ARG HG2 . 11150 1 154 . 1 1 19 19 ARG HG3 H 1 1.408 0.030 . 2 . . . . 19 ARG HG3 . 11150 1 155 . 1 1 19 19 ARG C C 13 176.416 0.300 . 1 . . . . 19 ARG C . 11150 1 156 . 1 1 19 19 ARG CA C 13 56.887 0.300 . 1 . . . . 19 ARG CA . 11150 1 157 . 1 1 19 19 ARG CB C 13 30.157 0.300 . 1 . . . . 19 ARG CB . 11150 1 158 . 1 1 19 19 ARG CD C 13 42.540 0.300 . 1 . . . . 19 ARG CD . 11150 1 159 . 1 1 19 19 ARG CG C 13 27.990 0.300 . 1 . . . . 19 ARG CG . 11150 1 160 . 1 1 19 19 ARG N N 15 124.385 0.300 . 1 . . . . 19 ARG N . 11150 1 161 . 1 1 19 19 ARG NE N 15 84.269 0.300 . 1 . . . . 19 ARG NE . 11150 1 162 . 1 1 20 20 LEU H H 1 8.415 0.030 . 1 . . . . 20 LEU H . 11150 1 163 . 1 1 20 20 LEU HA H 1 4.496 0.030 . 1 . . . . 20 LEU HA . 11150 1 164 . 1 1 20 20 LEU HB2 H 1 1.659 0.030 . 2 . . . . 20 LEU HB2 . 11150 1 165 . 1 1 20 20 LEU HB3 H 1 1.590 0.030 . 2 . . . . 20 LEU HB3 . 11150 1 166 . 1 1 20 20 LEU HD11 H 1 0.950 0.030 . 1 . . . . 20 LEU HD1 . 11150 1 167 . 1 1 20 20 LEU HD12 H 1 0.950 0.030 . 1 . . . . 20 LEU HD1 . 11150 1 168 . 1 1 20 20 LEU HD13 H 1 0.950 0.030 . 1 . . . . 20 LEU HD1 . 11150 1 169 . 1 1 20 20 LEU HD21 H 1 0.891 0.030 . 1 . . . . 20 LEU HD2 . 11150 1 170 . 1 1 20 20 LEU HD22 H 1 0.891 0.030 . 1 . . . . 20 LEU HD2 . 11150 1 171 . 1 1 20 20 LEU HD23 H 1 0.891 0.030 . 1 . . . . 20 LEU HD2 . 11150 1 172 . 1 1 20 20 LEU HG H 1 1.658 0.030 . 1 . . . . 20 LEU HG . 11150 1 173 . 1 1 20 20 LEU C C 13 174.436 0.300 . 1 . . . . 20 LEU C . 11150 1 174 . 1 1 20 20 LEU CA C 13 54.552 0.300 . 1 . . . . 20 LEU CA . 11150 1 175 . 1 1 20 20 LEU CB C 13 43.495 0.300 . 1 . . . . 20 LEU CB . 11150 1 176 . 1 1 20 20 LEU CD1 C 13 25.330 0.300 . 2 . . . . 20 LEU CD1 . 11150 1 177 . 1 1 20 20 LEU CD2 C 13 23.233 0.300 . 2 . . . . 20 LEU CD2 . 11150 1 178 . 1 1 20 20 LEU CG C 13 26.916 0.300 . 1 . . . . 20 LEU CG . 11150 1 179 . 1 1 20 20 LEU N N 15 127.169 0.300 . 1 . . . . 20 LEU N . 11150 1 180 . 1 1 21 21 THR H H 1 8.155 0.030 . 1 . . . . 21 THR H . 11150 1 181 . 1 1 21 21 THR HA H 1 4.178 0.030 . 1 . . . . 21 THR HA . 11150 1 182 . 1 1 21 21 THR HB H 1 4.142 0.030 . 1 . . . . 21 THR HB . 11150 1 183 . 1 1 21 21 THR HG21 H 1 1.204 0.030 . 1 . . . . 21 THR HG2 . 11150 1 184 . 1 1 21 21 THR HG22 H 1 1.204 0.030 . 1 . . . . 21 THR HG2 . 11150 1 185 . 1 1 21 21 THR HG23 H 1 1.204 0.030 . 1 . . . . 21 THR HG2 . 11150 1 186 . 1 1 21 21 THR CA C 13 62.877 0.300 . 1 . . . . 21 THR CA . 11150 1 187 . 1 1 21 21 THR CB C 13 69.565 0.300 . 1 . . . . 21 THR CB . 11150 1 188 . 1 1 21 21 THR CG2 C 13 21.722 0.300 . 1 . . . . 21 THR CG2 . 11150 1 189 . 1 1 21 21 THR N N 15 120.568 0.300 . 1 . . . . 21 THR N . 11150 1 190 . 1 1 22 22 ARG HA H 1 4.350 0.030 . 1 . . . . 22 ARG HA . 11150 1 191 . 1 1 22 22 ARG HB2 H 1 1.853 0.030 . 2 . . . . 22 ARG HB2 . 11150 1 192 . 1 1 22 22 ARG HB3 H 1 1.734 0.030 . 2 . . . . 22 ARG HB3 . 11150 1 193 . 1 1 22 22 ARG HD2 H 1 3.165 0.030 . 1 . . . . 22 ARG HD2 . 11150 1 194 . 1 1 22 22 ARG HD3 H 1 3.165 0.030 . 1 . . . . 22 ARG HD3 . 11150 1 195 . 1 1 22 22 ARG HG2 H 1 1.596 0.030 . 2 . . . . 22 ARG HG2 . 11150 1 196 . 1 1 22 22 ARG HG3 H 1 1.549 0.030 . 2 . . . . 22 ARG HG3 . 11150 1 197 . 1 1 22 22 ARG C C 13 175.505 0.300 . 1 . . . . 22 ARG C . 11150 1 198 . 1 1 22 22 ARG CA C 13 56.135 0.300 . 1 . . . . 22 ARG CA . 11150 1 199 . 1 1 22 22 ARG CB C 13 30.096 0.300 . 1 . . . . 22 ARG CB . 11150 1 200 . 1 1 22 22 ARG CD C 13 43.318 0.300 . 1 . . . . 22 ARG CD . 11150 1 201 . 1 1 22 22 ARG CG C 13 27.214 0.300 . 1 . . . . 22 ARG CG . 11150 1 202 . 1 1 23 23 SER H H 1 8.025 0.030 . 1 . . . . 23 SER H . 11150 1 203 . 1 1 23 23 SER HA H 1 4.422 0.030 . 1 . . . . 23 SER HA . 11150 1 204 . 1 1 23 23 SER HB2 H 1 3.878 0.030 . 1 . . . . 23 SER HB2 . 11150 1 205 . 1 1 23 23 SER HB3 H 1 3.878 0.030 . 1 . . . . 23 SER HB3 . 11150 1 206 . 1 1 23 23 SER C C 13 174.073 0.300 . 1 . . . . 23 SER C . 11150 1 207 . 1 1 23 23 SER CA C 13 57.792 0.300 . 1 . . . . 23 SER CA . 11150 1 208 . 1 1 23 23 SER CB C 13 64.392 0.300 . 1 . . . . 23 SER CB . 11150 1 209 . 1 1 23 23 SER N N 15 117.226 0.300 . 1 . . . . 23 SER N . 11150 1 210 . 1 1 24 24 LEU H H 1 8.357 0.030 . 1 . . . . 24 LEU H . 11150 1 211 . 1 1 24 24 LEU HA H 1 3.911 0.030 . 1 . . . . 24 LEU HA . 11150 1 212 . 1 1 24 24 LEU HB2 H 1 0.397 0.030 . 2 . . . . 24 LEU HB2 . 11150 1 213 . 1 1 24 24 LEU HB3 H 1 1.058 0.030 . 2 . . . . 24 LEU HB3 . 11150 1 214 . 1 1 24 24 LEU HD11 H 1 0.324 0.030 . 1 . . . . 24 LEU HD1 . 11150 1 215 . 1 1 24 24 LEU HD12 H 1 0.324 0.030 . 1 . . . . 24 LEU HD1 . 11150 1 216 . 1 1 24 24 LEU HD13 H 1 0.324 0.030 . 1 . . . . 24 LEU HD1 . 11150 1 217 . 1 1 24 24 LEU HD21 H 1 0.611 0.030 . 1 . . . . 24 LEU HD2 . 11150 1 218 . 1 1 24 24 LEU HD22 H 1 0.611 0.030 . 1 . . . . 24 LEU HD2 . 11150 1 219 . 1 1 24 24 LEU HD23 H 1 0.611 0.030 . 1 . . . . 24 LEU HD2 . 11150 1 220 . 1 1 24 24 LEU HG H 1 1.363 0.030 . 1 . . . . 24 LEU HG . 11150 1 221 . 1 1 24 24 LEU C C 13 176.913 0.300 . 1 . . . . 24 LEU C . 11150 1 222 . 1 1 24 24 LEU CA C 13 56.786 0.300 . 1 . . . . 24 LEU CA . 11150 1 223 . 1 1 24 24 LEU CB C 13 40.785 0.300 . 1 . . . . 24 LEU CB . 11150 1 224 . 1 1 24 24 LEU CD1 C 13 24.247 0.300 . 2 . . . . 24 LEU CD1 . 11150 1 225 . 1 1 24 24 LEU CD2 C 13 22.348 0.300 . 2 . . . . 24 LEU CD2 . 11150 1 226 . 1 1 24 24 LEU CG C 13 26.580 0.300 . 1 . . . . 24 LEU CG . 11150 1 227 . 1 1 24 24 LEU N N 15 123.169 0.300 . 1 . . . . 24 LEU N . 11150 1 228 . 1 1 25 25 CYS H H 1 7.603 0.030 . 1 . . . . 25 CYS H . 11150 1 229 . 1 1 25 25 CYS HA H 1 4.727 0.030 . 1 . . . . 25 CYS HA . 11150 1 230 . 1 1 25 25 CYS HB2 H 1 3.226 0.030 . 2 . . . . 25 CYS HB2 . 11150 1 231 . 1 1 25 25 CYS HB3 H 1 3.434 0.030 . 2 . . . . 25 CYS HB3 . 11150 1 232 . 1 1 25 25 CYS C C 13 171.317 0.300 . 1 . . . . 25 CYS C . 11150 1 233 . 1 1 25 25 CYS CA C 13 54.764 0.300 . 1 . . . . 25 CYS CA . 11150 1 234 . 1 1 25 25 CYS CB C 13 42.622 0.300 . 1 . . . . 25 CYS CB . 11150 1 235 . 1 1 25 25 CYS N N 15 110.770 0.300 . 1 . . . . 25 CYS N . 11150 1 236 . 1 1 26 26 ALA H H 1 8.994 0.030 . 1 . . . . 26 ALA H . 11150 1 237 . 1 1 26 26 ALA HA H 1 4.630 0.030 . 1 . . . . 26 ALA HA . 11150 1 238 . 1 1 26 26 ALA HB1 H 1 1.410 0.030 . 1 . . . . 26 ALA HB . 11150 1 239 . 1 1 26 26 ALA HB2 H 1 1.410 0.030 . 1 . . . . 26 ALA HB . 11150 1 240 . 1 1 26 26 ALA HB3 H 1 1.410 0.030 . 1 . . . . 26 ALA HB . 11150 1 241 . 1 1 26 26 ALA C C 13 176.849 0.300 . 1 . . . . 26 ALA C . 11150 1 242 . 1 1 26 26 ALA CA C 13 51.730 0.300 . 1 . . . . 26 ALA CA . 11150 1 243 . 1 1 26 26 ALA CB C 13 23.691 0.300 . 1 . . . . 26 ALA CB . 11150 1 244 . 1 1 26 26 ALA N N 15 123.657 0.300 . 1 . . . . 26 ALA N . 11150 1 245 . 1 1 27 27 CYS H H 1 8.747 0.030 . 1 . . . . 27 CYS H . 11150 1 246 . 1 1 27 27 CYS HA H 1 5.142 0.030 . 1 . . . . 27 CYS HA . 11150 1 247 . 1 1 27 27 CYS HB2 H 1 2.821 0.030 . 2 . . . . 27 CYS HB2 . 11150 1 248 . 1 1 27 27 CYS HB3 H 1 3.529 0.030 . 2 . . . . 27 CYS HB3 . 11150 1 249 . 1 1 27 27 CYS C C 13 173.397 0.300 . 1 . . . . 27 CYS C . 11150 1 250 . 1 1 27 27 CYS CA C 13 54.941 0.300 . 1 . . . . 27 CYS CA . 11150 1 251 . 1 1 27 27 CYS CB C 13 44.321 0.300 . 1 . . . . 27 CYS CB . 11150 1 252 . 1 1 27 27 CYS N N 15 116.189 0.300 . 1 . . . . 27 CYS N . 11150 1 253 . 1 1 28 28 SER H H 1 7.089 0.030 . 1 . . . . 28 SER H . 11150 1 254 . 1 1 28 28 SER HA H 1 4.479 0.030 . 1 . . . . 28 SER HA . 11150 1 255 . 1 1 28 28 SER HB2 H 1 4.015 0.030 . 1 . . . . 28 SER HB2 . 11150 1 256 . 1 1 28 28 SER HB3 H 1 4.015 0.030 . 1 . . . . 28 SER HB3 . 11150 1 257 . 1 1 28 28 SER C C 13 174.721 0.300 . 1 . . . . 28 SER C . 11150 1 258 . 1 1 28 28 SER CA C 13 56.938 0.300 . 1 . . . . 28 SER CA . 11150 1 259 . 1 1 28 28 SER CB C 13 64.990 0.300 . 1 . . . . 28 SER CB . 11150 1 260 . 1 1 28 28 SER N N 15 114.101 0.300 . 1 . . . . 28 SER N . 11150 1 261 . 1 1 29 29 ASP H H 1 9.005 0.030 . 1 . . . . 29 ASP H . 11150 1 262 . 1 1 29 29 ASP HA H 1 4.478 0.030 . 1 . . . . 29 ASP HA . 11150 1 263 . 1 1 29 29 ASP HB2 H 1 2.635 0.030 . 2 . . . . 29 ASP HB2 . 11150 1 264 . 1 1 29 29 ASP HB3 H 1 2.862 0.030 . 2 . . . . 29 ASP HB3 . 11150 1 265 . 1 1 29 29 ASP C C 13 177.050 0.300 . 1 . . . . 29 ASP C . 11150 1 266 . 1 1 29 29 ASP CA C 13 56.922 0.300 . 1 . . . . 29 ASP CA . 11150 1 267 . 1 1 29 29 ASP CB C 13 40.214 0.300 . 1 . . . . 29 ASP CB . 11150 1 268 . 1 1 29 29 ASP N N 15 120.000 0.300 . 1 . . . . 29 ASP N . 11150 1 269 . 1 1 30 30 ASP H H 1 7.903 0.030 . 1 . . . . 30 ASP H . 11150 1 270 . 1 1 30 30 ASP HA H 1 4.724 0.030 . 1 . . . . 30 ASP HA . 11150 1 271 . 1 1 30 30 ASP HB2 H 1 3.237 0.030 . 2 . . . . 30 ASP HB2 . 11150 1 272 . 1 1 30 30 ASP HB3 H 1 2.618 0.030 . 2 . . . . 30 ASP HB3 . 11150 1 273 . 1 1 30 30 ASP C C 13 178.814 0.300 . 1 . . . . 30 ASP C . 11150 1 274 . 1 1 30 30 ASP CA C 13 53.314 0.300 . 1 . . . . 30 ASP CA . 11150 1 275 . 1 1 30 30 ASP CB C 13 40.442 0.300 . 1 . . . . 30 ASP CB . 11150 1 276 . 1 1 30 30 ASP N N 15 117.519 0.300 . 1 . . . . 30 ASP N . 11150 1 277 . 1 1 31 31 CYS H H 1 7.904 0.030 . 1 . . . . 31 CYS H . 11150 1 278 . 1 1 31 31 CYS HA H 1 3.982 0.030 . 1 . . . . 31 CYS HA . 11150 1 279 . 1 1 31 31 CYS HB2 H 1 2.540 0.030 . 2 . . . . 31 CYS HB2 . 11150 1 280 . 1 1 31 31 CYS HB3 H 1 3.125 0.030 . 2 . . . . 31 CYS HB3 . 11150 1 281 . 1 1 31 31 CYS C C 13 176.205 0.300 . 1 . . . . 31 CYS C . 11150 1 282 . 1 1 31 31 CYS CA C 13 59.230 0.300 . 1 . . . . 31 CYS CA . 11150 1 283 . 1 1 31 31 CYS CB C 13 40.026 0.300 . 1 . . . . 31 CYS CB . 11150 1 284 . 1 1 31 31 CYS N N 15 120.010 0.300 . 1 . . . . 31 CYS N . 11150 1 285 . 1 1 32 32 LYS H H 1 8.116 0.030 . 1 . . . . 32 LYS H . 11150 1 286 . 1 1 32 32 LYS HA H 1 4.014 0.030 . 1 . . . . 32 LYS HA . 11150 1 287 . 1 1 32 32 LYS HB2 H 1 1.945 0.030 . 2 . . . . 32 LYS HB2 . 11150 1 288 . 1 1 32 32 LYS HB3 H 1 1.839 0.030 . 2 . . . . 32 LYS HB3 . 11150 1 289 . 1 1 32 32 LYS HD2 H 1 1.777 0.030 . 1 . . . . 32 LYS HD2 . 11150 1 290 . 1 1 32 32 LYS HD3 H 1 1.777 0.030 . 1 . . . . 32 LYS HD3 . 11150 1 291 . 1 1 32 32 LYS HE2 H 1 3.061 0.030 . 1 . . . . 32 LYS HE2 . 11150 1 292 . 1 1 32 32 LYS HE3 H 1 3.061 0.030 . 1 . . . . 32 LYS HE3 . 11150 1 293 . 1 1 32 32 LYS HG2 H 1 1.568 0.030 . 2 . . . . 32 LYS HG2 . 11150 1 294 . 1 1 32 32 LYS HG3 H 1 1.455 0.030 . 2 . . . . 32 LYS HG3 . 11150 1 295 . 1 1 32 32 LYS C C 13 179.407 0.300 . 1 . . . . 32 LYS C . 11150 1 296 . 1 1 32 32 LYS CA C 13 59.750 0.300 . 1 . . . . 32 LYS CA . 11150 1 297 . 1 1 32 32 LYS CB C 13 31.419 0.300 . 1 . . . . 32 LYS CB . 11150 1 298 . 1 1 32 32 LYS CD C 13 29.191 0.300 . 1 . . . . 32 LYS CD . 11150 1 299 . 1 1 32 32 LYS CE C 13 42.147 0.300 . 1 . . . . 32 LYS CE . 11150 1 300 . 1 1 32 32 LYS CG C 13 24.948 0.300 . 1 . . . . 32 LYS CG . 11150 1 301 . 1 1 32 32 LYS N N 15 124.710 0.300 . 1 . . . . 32 LYS N . 11150 1 302 . 1 1 33 33 ASP H H 1 7.723 0.030 . 1 . . . . 33 ASP H . 11150 1 303 . 1 1 33 33 ASP HA H 1 4.394 0.030 . 1 . . . . 33 ASP HA . 11150 1 304 . 1 1 33 33 ASP HB2 H 1 2.684 0.030 . 1 . . . . 33 ASP HB2 . 11150 1 305 . 1 1 33 33 ASP HB3 H 1 2.684 0.030 . 1 . . . . 33 ASP HB3 . 11150 1 306 . 1 1 33 33 ASP C C 13 177.839 0.300 . 1 . . . . 33 ASP C . 11150 1 307 . 1 1 33 33 ASP CA C 13 56.701 0.300 . 1 . . . . 33 ASP CA . 11150 1 308 . 1 1 33 33 ASP CB C 13 40.900 0.300 . 1 . . . . 33 ASP CB . 11150 1 309 . 1 1 33 33 ASP N N 15 119.843 0.300 . 1 . . . . 33 ASP N . 11150 1 310 . 1 1 34 34 GLN H H 1 7.613 0.030 . 1 . . . . 34 GLN H . 11150 1 311 . 1 1 34 34 GLN HA H 1 4.155 0.030 . 1 . . . . 34 GLN HA . 11150 1 312 . 1 1 34 34 GLN HB2 H 1 1.787 0.030 . 2 . . . . 34 GLN HB2 . 11150 1 313 . 1 1 34 34 GLN HB3 H 1 2.087 0.030 . 2 . . . . 34 GLN HB3 . 11150 1 314 . 1 1 34 34 GLN HE21 H 1 6.673 0.030 . 2 . . . . 34 GLN HE21 . 11150 1 315 . 1 1 34 34 GLN HE22 H 1 7.313 0.030 . 2 . . . . 34 GLN HE22 . 11150 1 316 . 1 1 34 34 GLN HG2 H 1 2.212 0.030 . 2 . . . . 34 GLN HG2 . 11150 1 317 . 1 1 34 34 GLN HG3 H 1 2.153 0.030 . 2 . . . . 34 GLN HG3 . 11150 1 318 . 1 1 34 34 GLN C C 13 176.648 0.300 . 1 . . . . 34 GLN C . 11150 1 319 . 1 1 34 34 GLN CA C 13 56.356 0.300 . 1 . . . . 34 GLN CA . 11150 1 320 . 1 1 34 34 GLN CB C 13 28.877 0.300 . 1 . . . . 34 GLN CB . 11150 1 321 . 1 1 34 34 GLN CG C 13 33.420 0.300 . 1 . . . . 34 GLN CG . 11150 1 322 . 1 1 34 34 GLN N N 15 115.833 0.300 . 1 . . . . 34 GLN N . 11150 1 323 . 1 1 34 34 GLN NE2 N 15 111.972 0.300 . 1 . . . . 34 GLN NE2 . 11150 1 324 . 1 1 35 35 GLY H H 1 8.124 0.030 . 1 . . . . 35 GLY H . 11150 1 325 . 1 1 35 35 GLY HA2 H 1 4.109 0.030 . 2 . . . . 35 GLY HA2 . 11150 1 326 . 1 1 35 35 GLY HA3 H 1 3.966 0.030 . 2 . . . . 35 GLY HA3 . 11150 1 327 . 1 1 35 35 GLY C C 13 175.054 0.300 . 1 . . . . 35 GLY C . 11150 1 328 . 1 1 35 35 GLY CA C 13 45.957 0.300 . 1 . . . . 35 GLY CA . 11150 1 329 . 1 1 35 35 GLY N N 15 108.025 0.300 . 1 . . . . 35 GLY N . 11150 1 330 . 1 1 36 36 ASP H H 1 8.406 0.030 . 1 . . . . 36 ASP H . 11150 1 331 . 1 1 36 36 ASP HA H 1 4.890 0.030 . 1 . . . . 36 ASP HA . 11150 1 332 . 1 1 36 36 ASP HB2 H 1 2.244 0.030 . 2 . . . . 36 ASP HB2 . 11150 1 333 . 1 1 36 36 ASP HB3 H 1 3.104 0.030 . 2 . . . . 36 ASP HB3 . 11150 1 334 . 1 1 36 36 ASP C C 13 176.239 0.300 . 1 . . . . 36 ASP C . 11150 1 335 . 1 1 36 36 ASP CA C 13 51.970 0.300 . 1 . . . . 36 ASP CA . 11150 1 336 . 1 1 36 36 ASP CB C 13 40.925 0.300 . 1 . . . . 36 ASP CB . 11150 1 337 . 1 1 36 36 ASP N N 15 118.575 0.300 . 1 . . . . 36 ASP N . 11150 1 338 . 1 1 37 37 CYS H H 1 8.102 0.030 . 1 . . . . 37 CYS H . 11150 1 339 . 1 1 37 37 CYS HA H 1 5.087 0.030 . 1 . . . . 37 CYS HA . 11150 1 340 . 1 1 37 37 CYS HB2 H 1 2.721 0.030 . 2 . . . . 37 CYS HB2 . 11150 1 341 . 1 1 37 37 CYS HB3 H 1 3.166 0.030 . 2 . . . . 37 CYS HB3 . 11150 1 342 . 1 1 37 37 CYS C C 13 178.399 0.300 . 1 . . . . 37 CYS C . 11150 1 343 . 1 1 37 37 CYS CA C 13 54.941 0.300 . 1 . . . . 37 CYS CA . 11150 1 344 . 1 1 37 37 CYS CB C 13 40.264 0.300 . 1 . . . . 37 CYS CB . 11150 1 345 . 1 1 37 37 CYS N N 15 118.507 0.300 . 1 . . . . 37 CYS N . 11150 1 346 . 1 1 38 38 CYS H H 1 8.558 0.030 . 1 . . . . 38 CYS H . 11150 1 347 . 1 1 38 38 CYS HA H 1 4.848 0.030 . 1 . . . . 38 CYS HA . 11150 1 348 . 1 1 38 38 CYS HB2 H 1 3.345 0.030 . 2 . . . . 38 CYS HB2 . 11150 1 349 . 1 1 38 38 CYS HB3 H 1 3.611 0.030 . 2 . . . . 38 CYS HB3 . 11150 1 350 . 1 1 38 38 CYS C C 13 176.963 0.300 . 1 . . . . 38 CYS C . 11150 1 351 . 1 1 38 38 CYS CA C 13 55.083 0.300 . 1 . . . . 38 CYS CA . 11150 1 352 . 1 1 38 38 CYS CB C 13 41.106 0.300 . 1 . . . . 38 CYS CB . 11150 1 353 . 1 1 38 38 CYS N N 15 120.758 0.300 . 1 . . . . 38 CYS N . 11150 1 354 . 1 1 39 39 ILE H H 1 9.172 0.030 . 1 . . . . 39 ILE H . 11150 1 355 . 1 1 39 39 ILE HA H 1 4.124 0.030 . 1 . . . . 39 ILE HA . 11150 1 356 . 1 1 39 39 ILE HB H 1 2.108 0.030 . 1 . . . . 39 ILE HB . 11150 1 357 . 1 1 39 39 ILE HD11 H 1 0.956 0.030 . 1 . . . . 39 ILE HD1 . 11150 1 358 . 1 1 39 39 ILE HD12 H 1 0.956 0.030 . 1 . . . . 39 ILE HD1 . 11150 1 359 . 1 1 39 39 ILE HD13 H 1 0.956 0.030 . 1 . . . . 39 ILE HD1 . 11150 1 360 . 1 1 39 39 ILE HG12 H 1 1.402 0.030 . 2 . . . . 39 ILE HG12 . 11150 1 361 . 1 1 39 39 ILE HG13 H 1 1.576 0.030 . 2 . . . . 39 ILE HG13 . 11150 1 362 . 1 1 39 39 ILE HG21 H 1 1.055 0.030 . 1 . . . . 39 ILE HG2 . 11150 1 363 . 1 1 39 39 ILE HG22 H 1 1.055 0.030 . 1 . . . . 39 ILE HG2 . 11150 1 364 . 1 1 39 39 ILE HG23 H 1 1.055 0.030 . 1 . . . . 39 ILE HG2 . 11150 1 365 . 1 1 39 39 ILE C C 13 175.658 0.300 . 1 . . . . 39 ILE C . 11150 1 366 . 1 1 39 39 ILE CA C 13 64.032 0.300 . 1 . . . . 39 ILE CA . 11150 1 367 . 1 1 39 39 ILE CB C 13 38.330 0.300 . 1 . . . . 39 ILE CB . 11150 1 368 . 1 1 39 39 ILE CD1 C 13 13.546 0.300 . 1 . . . . 39 ILE CD1 . 11150 1 369 . 1 1 39 39 ILE CG1 C 13 28.213 0.300 . 1 . . . . 39 ILE CG1 . 11150 1 370 . 1 1 39 39 ILE CG2 C 13 17.185 0.300 . 1 . . . . 39 ILE CG2 . 11150 1 371 . 1 1 39 39 ILE N N 15 122.045 0.300 . 1 . . . . 39 ILE N . 11150 1 372 . 1 1 40 40 ASN H H 1 7.925 0.030 . 1 . . . . 40 ASN H . 11150 1 373 . 1 1 40 40 ASN HA H 1 5.026 0.030 . 1 . . . . 40 ASN HA . 11150 1 374 . 1 1 40 40 ASN HB2 H 1 2.784 0.030 . 2 . . . . 40 ASN HB2 . 11150 1 375 . 1 1 40 40 ASN HB3 H 1 3.244 0.030 . 2 . . . . 40 ASN HB3 . 11150 1 376 . 1 1 40 40 ASN HD21 H 1 7.187 0.030 . 2 . . . . 40 ASN HD21 . 11150 1 377 . 1 1 40 40 ASN HD22 H 1 7.964 0.030 . 2 . . . . 40 ASN HD22 . 11150 1 378 . 1 1 40 40 ASN C C 13 175.797 0.300 . 1 . . . . 40 ASN C . 11150 1 379 . 1 1 40 40 ASN CA C 13 51.899 0.300 . 1 . . . . 40 ASN CA . 11150 1 380 . 1 1 40 40 ASN CB C 13 37.879 0.300 . 1 . . . . 40 ASN CB . 11150 1 381 . 1 1 40 40 ASN N N 15 117.515 0.300 . 1 . . . . 40 ASN N . 11150 1 382 . 1 1 40 40 ASN ND2 N 15 112.176 0.300 . 1 . . . . 40 ASN ND2 . 11150 1 383 . 1 1 41 41 TYR H H 1 7.900 0.030 . 1 . . . . 41 TYR H . 11150 1 384 . 1 1 41 41 TYR HA H 1 3.706 0.030 . 1 . . . . 41 TYR HA . 11150 1 385 . 1 1 41 41 TYR HB2 H 1 3.050 0.030 . 2 . . . . 41 TYR HB2 . 11150 1 386 . 1 1 41 41 TYR HB3 H 1 3.441 0.030 . 2 . . . . 41 TYR HB3 . 11150 1 387 . 1 1 41 41 TYR HD1 H 1 7.168 0.030 . 1 . . . . 41 TYR HD1 . 11150 1 388 . 1 1 41 41 TYR HD2 H 1 7.168 0.030 . 1 . . . . 41 TYR HD2 . 11150 1 389 . 1 1 41 41 TYR HE1 H 1 6.738 0.030 . 1 . . . . 41 TYR HE1 . 11150 1 390 . 1 1 41 41 TYR HE2 H 1 6.738 0.030 . 1 . . . . 41 TYR HE2 . 11150 1 391 . 1 1 41 41 TYR C C 13 177.097 0.300 . 1 . . . . 41 TYR C . 11150 1 392 . 1 1 41 41 TYR CA C 13 63.222 0.300 . 1 . . . . 41 TYR CA . 11150 1 393 . 1 1 41 41 TYR CB C 13 39.740 0.300 . 1 . . . . 41 TYR CB . 11150 1 394 . 1 1 41 41 TYR CD1 C 13 133.317 0.300 . 1 . . . . 41 TYR CD1 . 11150 1 395 . 1 1 41 41 TYR CD2 C 13 133.317 0.300 . 1 . . . . 41 TYR CD2 . 11150 1 396 . 1 1 41 41 TYR CE1 C 13 118.480 0.300 . 1 . . . . 41 TYR CE1 . 11150 1 397 . 1 1 41 41 TYR CE2 C 13 118.480 0.300 . 1 . . . . 41 TYR CE2 . 11150 1 398 . 1 1 41 41 TYR N N 15 121.018 0.300 . 1 . . . . 41 TYR N . 11150 1 399 . 1 1 42 42 SER H H 1 8.958 0.030 . 1 . . . . 42 SER H . 11150 1 400 . 1 1 42 42 SER HA H 1 3.921 0.030 . 1 . . . . 42 SER HA . 11150 1 401 . 1 1 42 42 SER HB2 H 1 3.810 0.030 . 1 . . . . 42 SER HB2 . 11150 1 402 . 1 1 42 42 SER HB3 H 1 3.810 0.030 . 1 . . . . 42 SER HB3 . 11150 1 403 . 1 1 42 42 SER C C 13 175.723 0.300 . 1 . . . . 42 SER C . 11150 1 404 . 1 1 42 42 SER CA C 13 62.505 0.300 . 1 . . . . 42 SER CA . 11150 1 405 . 1 1 42 42 SER CB C 13 61.864 0.300 . 1 . . . . 42 SER CB . 11150 1 406 . 1 1 42 42 SER N N 15 114.014 0.300 . 1 . . . . 42 SER N . 11150 1 407 . 1 1 43 43 SER H H 1 7.616 0.030 . 1 . . . . 43 SER H . 11150 1 408 . 1 1 43 43 SER HA H 1 4.307 0.030 . 1 . . . . 43 SER HA . 11150 1 409 . 1 1 43 43 SER HB2 H 1 3.868 0.030 . 2 . . . . 43 SER HB2 . 11150 1 410 . 1 1 43 43 SER HB3 H 1 3.831 0.030 . 2 . . . . 43 SER HB3 . 11150 1 411 . 1 1 43 43 SER C C 13 175.695 0.300 . 1 . . . . 43 SER C . 11150 1 412 . 1 1 43 43 SER CA C 13 60.091 0.300 . 1 . . . . 43 SER CA . 11150 1 413 . 1 1 43 43 SER CB C 13 63.300 0.300 . 1 . . . . 43 SER CB . 11150 1 414 . 1 1 43 43 SER N N 15 114.556 0.300 . 1 . . . . 43 SER N . 11150 1 415 . 1 1 44 44 VAL H H 1 7.611 0.030 . 1 . . . . 44 VAL H . 11150 1 416 . 1 1 44 44 VAL HA H 1 3.991 0.030 . 1 . . . . 44 VAL HA . 11150 1 417 . 1 1 44 44 VAL HB H 1 1.709 0.030 . 1 . . . . 44 VAL HB . 11150 1 418 . 1 1 44 44 VAL HG11 H 1 0.618 0.030 . 1 . . . . 44 VAL HG1 . 11150 1 419 . 1 1 44 44 VAL HG12 H 1 0.618 0.030 . 1 . . . . 44 VAL HG1 . 11150 1 420 . 1 1 44 44 VAL HG13 H 1 0.618 0.030 . 1 . . . . 44 VAL HG1 . 11150 1 421 . 1 1 44 44 VAL HG21 H 1 0.860 0.030 . 1 . . . . 44 VAL HG2 . 11150 1 422 . 1 1 44 44 VAL HG22 H 1 0.860 0.030 . 1 . . . . 44 VAL HG2 . 11150 1 423 . 1 1 44 44 VAL HG23 H 1 0.860 0.030 . 1 . . . . 44 VAL HG2 . 11150 1 424 . 1 1 44 44 VAL C C 13 176.768 0.300 . 1 . . . . 44 VAL C . 11150 1 425 . 1 1 44 44 VAL CA C 13 64.319 0.300 . 1 . . . . 44 VAL CA . 11150 1 426 . 1 1 44 44 VAL CB C 13 33.273 0.300 . 1 . . . . 44 VAL CB . 11150 1 427 . 1 1 44 44 VAL CG1 C 13 21.194 0.300 . 2 . . . . 44 VAL CG1 . 11150 1 428 . 1 1 44 44 VAL CG2 C 13 22.666 0.300 . 2 . . . . 44 VAL CG2 . 11150 1 429 . 1 1 44 44 VAL N N 15 117.833 0.300 . 1 . . . . 44 VAL N . 11150 1 430 . 1 1 45 45 CYS H H 1 8.209 0.030 . 1 . . . . 45 CYS H . 11150 1 431 . 1 1 45 45 CYS HA H 1 4.890 0.030 . 1 . . . . 45 CYS HA . 11150 1 432 . 1 1 45 45 CYS HB2 H 1 1.839 0.030 . 2 . . . . 45 CYS HB2 . 11150 1 433 . 1 1 45 45 CYS HB3 H 1 3.076 0.030 . 2 . . . . 45 CYS HB3 . 11150 1 434 . 1 1 45 45 CYS C C 13 175.809 0.300 . 1 . . . . 45 CYS C . 11150 1 435 . 1 1 45 45 CYS CA C 13 52.500 0.300 . 1 . . . . 45 CYS CA . 11150 1 436 . 1 1 45 45 CYS CB C 13 36.298 0.300 . 1 . . . . 45 CYS CB . 11150 1 437 . 1 1 45 45 CYS N N 15 114.986 0.300 . 1 . . . . 45 CYS N . 11150 1 438 . 1 1 46 46 GLN H H 1 7.276 0.030 . 1 . . . . 46 GLN H . 11150 1 439 . 1 1 46 46 GLN HA H 1 4.474 0.030 . 1 . . . . 46 GLN HA . 11150 1 440 . 1 1 46 46 GLN HB2 H 1 2.182 0.030 . 2 . . . . 46 GLN HB2 . 11150 1 441 . 1 1 46 46 GLN HB3 H 1 2.094 0.030 . 2 . . . . 46 GLN HB3 . 11150 1 442 . 1 1 46 46 GLN HE21 H 1 7.460 0.030 . 2 . . . . 46 GLN HE21 . 11150 1 443 . 1 1 46 46 GLN HE22 H 1 6.894 0.030 . 2 . . . . 46 GLN HE22 . 11150 1 444 . 1 1 46 46 GLN HG2 H 1 2.102 0.030 . 1 . . . . 46 GLN HG2 . 11150 1 445 . 1 1 46 46 GLN HG3 H 1 2.102 0.030 . 1 . . . . 46 GLN HG3 . 11150 1 446 . 1 1 46 46 GLN C C 13 176.178 0.300 . 1 . . . . 46 GLN C . 11150 1 447 . 1 1 46 46 GLN CA C 13 55.628 0.300 . 1 . . . . 46 GLN CA . 11150 1 448 . 1 1 46 46 GLN CB C 13 29.605 0.300 . 1 . . . . 46 GLN CB . 11150 1 449 . 1 1 46 46 GLN CG C 13 33.965 0.300 . 1 . . . . 46 GLN CG . 11150 1 450 . 1 1 46 46 GLN N N 15 118.265 0.300 . 1 . . . . 46 GLN N . 11150 1 451 . 1 1 46 46 GLN NE2 N 15 112.412 0.300 . 1 . . . . 46 GLN NE2 . 11150 1 452 . 1 1 47 47 GLY H H 1 7.977 0.030 . 1 . . . . 47 GLY H . 11150 1 453 . 1 1 47 47 GLY HA2 H 1 3.926 0.030 . 1 . . . . 47 GLY HA2 . 11150 1 454 . 1 1 47 47 GLY HA3 H 1 3.926 0.030 . 1 . . . . 47 GLY HA3 . 11150 1 455 . 1 1 47 47 GLY C C 13 174.307 0.300 . 1 . . . . 47 GLY C . 11150 1 456 . 1 1 47 47 GLY CA C 13 45.664 0.300 . 1 . . . . 47 GLY CA . 11150 1 457 . 1 1 47 47 GLY N N 15 108.870 0.300 . 1 . . . . 47 GLY N . 11150 1 458 . 1 1 48 48 GLU H H 1 8.259 0.030 . 1 . . . . 48 GLU H . 11150 1 459 . 1 1 48 48 GLU HA H 1 4.250 0.030 . 1 . . . . 48 GLU HA . 11150 1 460 . 1 1 48 48 GLU HB2 H 1 1.988 0.030 . 2 . . . . 48 GLU HB2 . 11150 1 461 . 1 1 48 48 GLU HB3 H 1 1.866 0.030 . 2 . . . . 48 GLU HB3 . 11150 1 462 . 1 1 48 48 GLU HG2 H 1 2.210 0.030 . 1 . . . . 48 GLU HG2 . 11150 1 463 . 1 1 48 48 GLU HG3 H 1 2.210 0.030 . 1 . . . . 48 GLU HG3 . 11150 1 464 . 1 1 48 48 GLU C C 13 176.685 0.300 . 1 . . . . 48 GLU C . 11150 1 465 . 1 1 48 48 GLU CA C 13 56.628 0.300 . 1 . . . . 48 GLU CA . 11150 1 466 . 1 1 48 48 GLU CB C 13 30.291 0.300 . 1 . . . . 48 GLU CB . 11150 1 467 . 1 1 48 48 GLU CG C 13 36.213 0.300 . 1 . . . . 48 GLU CG . 11150 1 468 . 1 1 48 48 GLU N N 15 120.798 0.300 . 1 . . . . 48 GLU N . 11150 1 469 . 1 1 49 49 LYS H H 1 8.433 0.030 . 1 . . . . 49 LYS H . 11150 1 470 . 1 1 49 49 LYS C C 13 176.865 0.300 . 1 . . . . 49 LYS C . 11150 1 471 . 1 1 49 49 LYS N N 15 122.848 0.300 . 1 . . . . 49 LYS N . 11150 1 472 . 1 1 53 53 PRO HA H 1 4.479 0.030 . 1 . . . . 53 PRO HA . 11150 1 473 . 1 1 53 53 PRO HB2 H 1 2.299 0.030 . 2 . . . . 53 PRO HB2 . 11150 1 474 . 1 1 53 53 PRO HB3 H 1 1.984 0.030 . 2 . . . . 53 PRO HB3 . 11150 1 475 . 1 1 53 53 PRO HD2 H 1 3.629 0.030 . 1 . . . . 53 PRO HD2 . 11150 1 476 . 1 1 53 53 PRO HD3 H 1 3.629 0.030 . 1 . . . . 53 PRO HD3 . 11150 1 477 . 1 1 53 53 PRO HG2 H 1 2.021 0.030 . 1 . . . . 53 PRO HG2 . 11150 1 478 . 1 1 53 53 PRO HG3 H 1 2.021 0.030 . 1 . . . . 53 PRO HG3 . 11150 1 479 . 1 1 53 53 PRO CA C 13 63.363 0.300 . 1 . . . . 53 PRO CA . 11150 1 480 . 1 1 53 53 PRO CB C 13 32.117 0.300 . 1 . . . . 53 PRO CB . 11150 1 481 . 1 1 53 53 PRO CD C 13 49.838 0.300 . 1 . . . . 53 PRO CD . 11150 1 482 . 1 1 53 53 PRO CG C 13 27.127 0.300 . 1 . . . . 53 PRO CG . 11150 1 stop_ save_