data_19601 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19601 _Entry.Title ; Solution structure of CXCL5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-04 _Entry.Accession_date 2013-11-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _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 'Krishna Mohan' Sepuru . . . 19601 2 Krishna Rajarathnam . . . 19601 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 1 'not applicable' 'not applicable' . 19601 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID chemokine . 19601 'CXCR2 activating chemokine' . 19601 Dimer . 19601 ENA78 . 19601 'Neutrophil activating chemokine' . 19601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 138 19601 '15N chemical shifts' 70 19601 '1H chemical shifts' 230 19601 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-24 2013-11-04 update BMRB 'update entry citation' 19601 1 . . 2014-03-31 2013-11-04 original author 'original release' 19601 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19601 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24695525 _Citation.Full_citation . _Citation.Title 'Solution Structure of CXCL5 - A Novel Chemokine and Adipokine Implicated in Inflammation and Obesity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 4 _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 e93228 _Citation.Page_last e93228 _Citation.Year 2014 _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 'Krishna Mohan' Sepuru . . . 19601 1 2 'Krishna Mohan' Poluri . . . 19601 1 3 Krishna Rajarathnam . . . 19601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19601 _Assembly.ID 1 _Assembly.Name CXCL5 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 entity_1 1 $entity A . yes native no no . . . 19601 1 2 entity_2 1 $entity B . no native no no . . . 19601 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 13 13 SG . 1 entity_1 1 CYS 39 39 SG . . 13 CYS . . . 39 CYS . 19601 1 2 disulfide single . 1 entity_1 1 CYS 15 15 SG . 1 entity_1 1 CYS 55 55 SG . . 15 CYS . . . 55 CYS . 19601 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 13 13 HG . 13 . . 19601 1 2 . 1 1 CYS 39 39 HG . 39 . . 19601 1 3 . 1 1 CYS 15 15 HG . 15 . . 19601 1 4 . 1 1 CYS 55 55 HG . 55 . . 19601 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 2MGS . . . . 'Structure from this entry' . 19601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AGPAAAVLRELRCVCLQTTQ GVHPKMISNLQVFAIGPQCS KVEVVASLKNGKEICLDPEA PFLKKVIQKILDGGNKEN ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7830.323 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2MGS . "Solution Structure Of Cxcl5" . . . . . 91.03 71 100.00 100.00 1.27e-42 . . . . 19601 1 2 no DBJ BAG35064 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 3 no DBJ BAJ20338 . "chemokine (C-X-C motif) ligand 5 [synthetic construct]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 4 no EMBL CAA55355 . "ENA-78 [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 5 no EMBL CAC42884 . "neutrophil-activating peptide 78 [Homo sapiens]" . . . . . 55.13 43 100.00 100.00 3.46e-21 . . . . 19601 1 6 no EMBL CAG33709 . "CXCL5 [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 7 no GB AAA62475 . "ENA-78 prepeptide [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 8 no GB AAA86426 . "neutrophil-activating peptide 78 [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 9 no GB AAH08376 . "Chemokine (C-X-C motif) ligand 5 [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 10 no GB AAK29641 . "neutrophil-activating peptide ENA-78 [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 11 no GB AAP35453 . "chemokine (C-X-C motif) ligand 5 [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 12 no PRF 2104290A . "neutrophil-activating peptide ENA-78" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 13 no REF NP_002985 . "C-X-C motif chemokine 5 precursor [Homo sapiens]" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 1 14 no REF XP_002814910 . "PREDICTED: C-X-C motif chemokine 5 [Pongo abelii]" . . . . . 100.00 113 98.72 98.72 4.72e-47 . . . . 19601 1 15 no REF XP_003832377 . "PREDICTED: C-X-C motif chemokine 5 [Pan paniscus]" . . . . . 100.00 114 97.44 98.72 5.91e-47 . . . . 19601 1 16 no REF XP_004038864 . "PREDICTED: c-X-C motif chemokine 5 [Gorilla gorilla gorilla]" . . . . . 100.00 114 100.00 100.00 5.90e-48 . . . . 19601 1 17 no SP P42830 . "RecName: Full=C-X-C motif chemokine 5; AltName: Full=ENA-78(1-78); AltName: Full=Epithelial-derived neutrophil-activating prote" . . . . . 100.00 114 100.00 100.00 8.45e-48 . . . . 19601 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 1 ALA . 19601 1 2 2 GLY . 19601 1 3 3 PRO . 19601 1 4 4 ALA . 19601 1 5 5 ALA . 19601 1 6 6 ALA . 19601 1 7 7 VAL . 19601 1 8 8 LEU . 19601 1 9 9 ARG . 19601 1 10 10 GLU . 19601 1 11 11 LEU . 19601 1 12 12 ARG . 19601 1 13 13 CYS . 19601 1 14 14 VAL . 19601 1 15 15 CYS . 19601 1 16 16 LEU . 19601 1 17 17 GLN . 19601 1 18 18 THR . 19601 1 19 19 THR . 19601 1 20 20 GLN . 19601 1 21 21 GLY . 19601 1 22 22 VAL . 19601 1 23 23 HIS . 19601 1 24 24 PRO . 19601 1 25 25 LYS . 19601 1 26 26 MET . 19601 1 27 27 ILE . 19601 1 28 28 SER . 19601 1 29 29 ASN . 19601 1 30 30 LEU . 19601 1 31 31 GLN . 19601 1 32 32 VAL . 19601 1 33 33 PHE . 19601 1 34 34 ALA . 19601 1 35 35 ILE . 19601 1 36 36 GLY . 19601 1 37 37 PRO . 19601 1 38 38 GLN . 19601 1 39 39 CYS . 19601 1 40 40 SER . 19601 1 41 41 LYS . 19601 1 42 42 VAL . 19601 1 43 43 GLU . 19601 1 44 44 VAL . 19601 1 45 45 VAL . 19601 1 46 46 ALA . 19601 1 47 47 SER . 19601 1 48 48 LEU . 19601 1 49 49 LYS . 19601 1 50 50 ASN . 19601 1 51 51 GLY . 19601 1 52 52 LYS . 19601 1 53 53 GLU . 19601 1 54 54 ILE . 19601 1 55 55 CYS . 19601 1 56 56 LEU . 19601 1 57 57 ASP . 19601 1 58 58 PRO . 19601 1 59 59 GLU . 19601 1 60 60 ALA . 19601 1 61 61 PRO . 19601 1 62 62 PHE . 19601 1 63 63 LEU . 19601 1 64 64 LYS . 19601 1 65 65 LYS . 19601 1 66 66 VAL . 19601 1 67 67 ILE . 19601 1 68 68 GLN . 19601 1 69 69 LYS . 19601 1 70 70 ILE . 19601 1 71 71 LEU . 19601 1 72 72 ASP . 19601 1 73 73 GLY . 19601 1 74 74 GLY . 19601 1 75 75 ASN . 19601 1 76 76 LYS . 19601 1 77 77 GLU . 19601 1 78 78 ASN . 19601 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 19601 1 . GLY 2 2 19601 1 . PRO 3 3 19601 1 . ALA 4 4 19601 1 . ALA 5 5 19601 1 . ALA 6 6 19601 1 . VAL 7 7 19601 1 . LEU 8 8 19601 1 . ARG 9 9 19601 1 . GLU 10 10 19601 1 . LEU 11 11 19601 1 . ARG 12 12 19601 1 . CYS 13 13 19601 1 . VAL 14 14 19601 1 . CYS 15 15 19601 1 . LEU 16 16 19601 1 . GLN 17 17 19601 1 . THR 18 18 19601 1 . THR 19 19 19601 1 . GLN 20 20 19601 1 . GLY 21 21 19601 1 . VAL 22 22 19601 1 . HIS 23 23 19601 1 . PRO 24 24 19601 1 . LYS 25 25 19601 1 . MET 26 26 19601 1 . ILE 27 27 19601 1 . SER 28 28 19601 1 . ASN 29 29 19601 1 . LEU 30 30 19601 1 . GLN 31 31 19601 1 . VAL 32 32 19601 1 . PHE 33 33 19601 1 . ALA 34 34 19601 1 . ILE 35 35 19601 1 . GLY 36 36 19601 1 . PRO 37 37 19601 1 . GLN 38 38 19601 1 . CYS 39 39 19601 1 . SER 40 40 19601 1 . LYS 41 41 19601 1 . VAL 42 42 19601 1 . GLU 43 43 19601 1 . VAL 44 44 19601 1 . VAL 45 45 19601 1 . ALA 46 46 19601 1 . SER 47 47 19601 1 . LEU 48 48 19601 1 . LYS 49 49 19601 1 . ASN 50 50 19601 1 . GLY 51 51 19601 1 . LYS 52 52 19601 1 . GLU 53 53 19601 1 . ILE 54 54 19601 1 . CYS 55 55 19601 1 . LEU 56 56 19601 1 . ASP 57 57 19601 1 . PRO 58 58 19601 1 . GLU 59 59 19601 1 . ALA 60 60 19601 1 . PRO 61 61 19601 1 . PHE 62 62 19601 1 . LEU 63 63 19601 1 . LYS 64 64 19601 1 . LYS 65 65 19601 1 . VAL 66 66 19601 1 . ILE 67 67 19601 1 . GLN 68 68 19601 1 . LYS 69 69 19601 1 . ILE 70 70 19601 1 . LEU 71 71 19601 1 . ASP 72 72 19601 1 . GLY 73 73 19601 1 . GLY 74 74 19601 1 . ASN 75 75 19601 1 . LYS 76 76 19601 1 . GLU 77 77 19601 1 . ASN 78 78 19601 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 19601 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19601 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 19601 _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 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . 'pET32 Xa/LIC' . . . . . . 19601 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19601 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM sodium phosphate buffer at pH 6.0 containing 0.01% sodium azide and 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 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . protein 0.4 . . mM . . . . 19601 1 2 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 19601 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 19601 1 4 H2O . . . . . . solvent 90 . . % . . . . 19601 1 5 D2O . . . . . . solvent 10 . . % . . . . 19601 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19601 _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' 50 . mM 19601 1 pH 6.0 . pH 19601 1 pressure 1 . atm 19601 1 temperature 298.15 . K 19601 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19601 _Software.ID 1 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19601 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19601 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19601 _Software.ID 2 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19601 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19601 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19601 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19601 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19601 3 'peak picking' 19601 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19601 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19601 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19601 4 processing 19601 4 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 19601 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19601 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19601 _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 . . . 19601 1 2 spectrometer_2 Bruker Avance . 600 . . . 19601 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 19601 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19601 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19601 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19601 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.00 na indirect 0.251449530 . . . . . . . . . 19601 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19601 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19601 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 19601 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 19601 1 3 '3D HNCO' 1 $sample_1 isotropic 19601 1 4 '3D HNCA' 1 $sample_1 isotropic 19601 1 5 '3D HNCACB' 1 $sample_1 isotropic 19601 1 6 '3D CBCA(CO)NH' 1 $sample_1 isotropic 19601 1 7 '3D HCCH-TOCSY' 1 $sample_1 isotropic 19601 1 8 '3D HBHA(CO)NH' 1 $sample_1 isotropic 19601 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 1 1 ALA HA H 1 4.330 0.020 . 1 . . . . 1 ALA HA . 19601 1 2 . 1 1 1 1 ALA HB1 H 1 1.570 0.020 . 1 . . . . 1 ALA HB . 19601 1 3 . 1 1 1 1 ALA HB2 H 1 1.570 0.020 . 1 . . . . 1 ALA HB . 19601 1 4 . 1 1 1 1 ALA HB3 H 1 1.570 0.020 . 1 . . . . 1 ALA HB . 19601 1 5 . 1 1 1 1 ALA CA C 13 49.200 0.200 . 1 . . . . 1 ALA CA . 19601 1 6 . 1 1 1 1 ALA CB C 13 16.600 0.200 . 1 . . . . 1 ALA CB . 19601 1 7 . 1 1 2 2 GLY H H 1 8.486 0.02 . 1 . . . . 2 GLY H . 19601 1 8 . 1 1 2 2 GLY CA C 13 43.100 0.200 . 1 . . . . 2 GLY CA . 19601 1 9 . 1 1 2 2 GLY N N 15 108.774 0.20 . 1 . . . . 2 GLY N . 19601 1 10 . 1 1 3 3 PRO HA H 1 4.710 0.020 . 1 . . . . 3 PRO HA . 19601 1 11 . 1 1 3 3 PRO HB2 H 1 2.480 0.020 . 2 . . . . 3 PRO HB2 . 19601 1 12 . 1 1 3 3 PRO HB3 H 1 2.700 0.020 . 2 . . . . 3 PRO HB3 . 19601 1 13 . 1 1 3 3 PRO CA C 13 59.300 0.200 . 1 . . . . 3 PRO CA . 19601 1 14 . 1 1 3 3 PRO CB C 13 31.800 0.200 . 1 . . . . 3 PRO CB . 19601 1 15 . 1 1 4 4 ALA H H 1 8.561 0.02 . 1 . . . . 4 ALA H . 19601 1 16 . 1 1 4 4 ALA HA H 1 4.680 0.020 . 1 . . . . 4 ALA HA . 19601 1 17 . 1 1 4 4 ALA HB1 H 1 1.800 0.020 . 1 . . . . 4 ALA HB . 19601 1 18 . 1 1 4 4 ALA HB2 H 1 1.800 0.020 . 1 . . . . 4 ALA HB . 19601 1 19 . 1 1 4 4 ALA HB3 H 1 1.800 0.020 . 1 . . . . 4 ALA HB . 19601 1 20 . 1 1 4 4 ALA CA C 13 49.600 0.200 . 1 . . . . 4 ALA CA . 19601 1 21 . 1 1 4 4 ALA CB C 13 16.400 0.200 . 1 . . . . 4 ALA CB . 19601 1 22 . 1 1 4 4 ALA N N 15 124.234 0.20 . 1 . . . . 4 ALA N . 19601 1 23 . 1 1 5 5 ALA H H 1 8.138 0.02 . 1 . . . . 5 ALA H . 19601 1 24 . 1 1 5 5 ALA HA H 1 4.500 0.020 . 1 . . . . 5 ALA HA . 19601 1 25 . 1 1 5 5 ALA HB1 H 1 1.830 0.020 . 1 . . . . 5 ALA HB . 19601 1 26 . 1 1 5 5 ALA HB2 H 1 1.830 0.020 . 1 . . . . 5 ALA HB . 19601 1 27 . 1 1 5 5 ALA HB3 H 1 1.830 0.020 . 1 . . . . 5 ALA HB . 19601 1 28 . 1 1 5 5 ALA CA C 13 51.600 0.200 . 1 . . . . 5 ALA CA . 19601 1 29 . 1 1 5 5 ALA CB C 13 16.100 0.200 . 1 . . . . 5 ALA CB . 19601 1 30 . 1 1 5 5 ALA N N 15 123.019 0.20 . 1 . . . . 5 ALA N . 19601 1 31 . 1 1 6 6 ALA H H 1 8.551 0.02 . 1 . . . . 6 ALA H . 19601 1 32 . 1 1 6 6 ALA HA H 1 4.330 0.020 . 1 . . . . 6 ALA HA . 19601 1 33 . 1 1 6 6 ALA HB1 H 1 1.890 0.020 . 1 . . . . 6 ALA HB . 19601 1 34 . 1 1 6 6 ALA HB2 H 1 1.890 0.020 . 1 . . . . 6 ALA HB . 19601 1 35 . 1 1 6 6 ALA HB3 H 1 1.890 0.020 . 1 . . . . 6 ALA HB . 19601 1 36 . 1 1 6 6 ALA CA C 13 51.300 0.200 . 1 . . . . 6 ALA CA . 19601 1 37 . 1 1 6 6 ALA CB C 13 15.900 0.200 . 1 . . . . 6 ALA CB . 19601 1 38 . 1 1 6 6 ALA N N 15 118.750 0.20 . 1 . . . . 6 ALA N . 19601 1 39 . 1 1 7 7 VAL H H 1 7.514 0.02 . 1 . . . . 7 VAL H . 19601 1 40 . 1 1 7 7 VAL CA C 13 61.000 0.200 . 1 . . . . 7 VAL CA . 19601 1 41 . 1 1 7 7 VAL CB C 13 29.300 0.200 . 1 . . . . 7 VAL CB . 19601 1 42 . 1 1 7 7 VAL N N 15 117.775 0.20 . 1 . . . . 7 VAL N . 19601 1 43 . 1 1 8 8 LEU H H 1 7.804 0.02 . 1 . . . A 8 LEU H . 19601 1 44 . 1 1 8 8 LEU HA H 1 4.690 0.020 . 1 . . . A 8 LEU HA . 19601 1 45 . 1 1 8 8 LEU CB C 13 38.100 0.200 . 1 . . . A 8 LEU CB . 19601 1 46 . 1 1 8 8 LEU N N 15 123.417 0.20 . 1 . . . A 8 LEU N . 19601 1 47 . 1 1 9 9 ARG H H 1 8.153 0.02 . 1 . . . A 9 ARG H . 19601 1 48 . 1 1 9 9 ARG HA H 1 5.490 0.020 . 1 . . . A 9 ARG HA . 19601 1 49 . 1 1 9 9 ARG HB2 H 1 1.900 0.020 . 2 . . . A 9 ARG HB2 . 19601 1 50 . 1 1 9 9 ARG HB3 H 1 2.030 0.020 . 2 . . . A 9 ARG HB3 . 19601 1 51 . 1 1 9 9 ARG CA C 13 51.800 0.200 . 1 . . . A 9 ARG CA . 19601 1 52 . 1 1 9 9 ARG CB C 13 29.200 0.200 . 1 . . . A 9 ARG CB . 19601 1 53 . 1 1 9 9 ARG CD C 13 43.300 0.200 . 1 . . . A 9 ARG CD . 19601 1 54 . 1 1 9 9 ARG N N 15 123.046 0.20 . 1 . . . A 9 ARG N . 19601 1 55 . 1 1 10 10 GLU H H 1 8.931 0.02 . 1 . . . A 10 GLU H . 19601 1 56 . 1 1 10 10 GLU HA H 1 4.710 0.020 . 1 . . . A 10 GLU HA . 19601 1 57 . 1 1 10 10 GLU CA C 13 52.900 0.200 . 1 . . . A 10 GLU CA . 19601 1 58 . 1 1 10 10 GLU CB C 13 30.200 0.200 . 1 . . . A 10 GLU CB . 19601 1 59 . 1 1 10 10 GLU N N 15 124.634 0.20 . 1 . . . A 10 GLU N . 19601 1 60 . 1 1 11 11 LEU H H 1 8.322 0.02 . 1 . . . A 11 LEU H . 19601 1 61 . 1 1 11 11 LEU HB2 H 1 1.970 0.020 . 2 . . . A 11 LEU HB2 . 19601 1 62 . 1 1 11 11 LEU CA C 13 52.700 0.200 . 1 . . . A 11 LEU CA . 19601 1 63 . 1 1 11 11 LEU CB C 13 40.700 0.200 . 1 . . . A 11 LEU CB . 19601 1 64 . 1 1 11 11 LEU N N 15 122.671 0.20 . 1 . . . A 11 LEU N . 19601 1 65 . 1 1 12 12 ARG H H 1 7.965 0.02 . 1 . . . A 12 ARG H . 19601 1 66 . 1 1 12 12 ARG HA H 1 4.740 0.020 . 1 . . . A 12 ARG HA . 19601 1 67 . 1 1 12 12 ARG HB2 H 1 2.140 0.020 . 2 . . . A 12 ARG HB2 . 19601 1 68 . 1 1 12 12 ARG HB3 H 1 2.140 0.020 . 2 . . . A 12 ARG HB3 . 19601 1 69 . 1 1 12 12 ARG CA C 13 52.000 0.200 . 1 . . . A 12 ARG CA . 19601 1 70 . 1 1 12 12 ARG CB C 13 28.500 0.200 . 1 . . . A 12 ARG CB . 19601 1 71 . 1 1 12 12 ARG CD C 13 43.300 0.200 . 1 . . . A 12 ARG CD . 19601 1 72 . 1 1 12 12 ARG N N 15 117.400 0.20 . 1 . . . A 12 ARG N . 19601 1 73 . 1 1 13 13 CYS H H 1 7.976 0.02 . 1 . . . A 13 CYS H . 19601 1 74 . 1 1 13 13 CYS HA H 1 5.810 0.020 . 1 . . . A 13 CYS HA . 19601 1 75 . 1 1 13 13 CYS CA C 13 52.200 0.200 . 1 . . . A 13 CYS CA . 19601 1 76 . 1 1 13 13 CYS CB C 13 29.500 0.200 . 1 . . . A 13 CYS CB . 19601 1 77 . 1 1 13 13 CYS N N 15 115.875 0.20 . 1 . . . A 13 CYS N . 19601 1 78 . 1 1 14 14 VAL H H 1 8.889 0.02 . 1 . . . A 14 VAL H . 19601 1 79 . 1 1 14 14 VAL HA H 1 3.270 0.020 . 1 . . . A 14 VAL HA . 19601 1 80 . 1 1 14 14 VAL HB H 1 2.260 0.020 . 1 . . . A 14 VAL HB . 19601 1 81 . 1 1 14 14 VAL CA C 13 56.400 0.200 . 1 . . . A 14 VAL CA . 19601 1 82 . 1 1 14 14 VAL CB C 13 36.200 0.200 . 1 . . . A 14 VAL CB . 19601 1 83 . 1 1 14 14 VAL N N 15 118.946 0.20 . 1 . . . A 14 VAL N . 19601 1 84 . 1 1 15 15 CYS H H 1 8.719 0.02 . 1 . . . A 15 CYS H . 19601 1 85 . 1 1 15 15 CYS HA H 1 3.800 0.020 . 1 . . . A 15 CYS HA . 19601 1 86 . 1 1 15 15 CYS HB2 H 1 2.380 0.020 . 2 . . . A 15 CYS HB2 . 19601 1 87 . 1 1 15 15 CYS HB3 H 1 2.490 0.020 . 2 . . . A 15 CYS HB3 . 19601 1 88 . 1 1 15 15 CYS CA C 13 54.300 0.200 . 1 . . . A 15 CYS CA . 19601 1 89 . 1 1 15 15 CYS CB C 13 27.200 0.200 . 1 . . . A 15 CYS CB . 19601 1 90 . 1 1 15 15 CYS N N 15 121.476 0.20 . 1 . . . A 15 CYS N . 19601 1 91 . 1 1 16 16 LEU H H 1 8.004 0.02 . 1 . . . A 16 LEU H . 19601 1 92 . 1 1 16 16 LEU HA H 1 4.780 0.020 . 1 . . . A 16 LEU HA . 19601 1 93 . 1 1 16 16 LEU HB2 H 1 1.970 0.020 . 2 . . . A 16 LEU HB2 . 19601 1 94 . 1 1 16 16 LEU HB3 H 1 2.230 0.020 . 2 . . . A 16 LEU HB3 . 19601 1 95 . 1 1 16 16 LEU CA C 13 52.700 0.200 . 1 . . . A 16 LEU CA . 19601 1 96 . 1 1 16 16 LEU CB C 13 40.700 0.200 . 1 . . . A 16 LEU CB . 19601 1 97 . 1 1 16 16 LEU N N 15 118.984 0.20 . 1 . . . A 16 LEU N . 19601 1 98 . 1 1 17 17 GLN H H 1 7.941 0.02 . 1 . . . A 17 GLN H . 19601 1 99 . 1 1 17 17 GLN HA H 1 5.040 0.020 . 1 . . . A 17 GLN HA . 19601 1 100 . 1 1 17 17 GLN HB2 H 1 2.440 0.020 . 2 . . . A 17 GLN HB2 . 19601 1 101 . 1 1 17 17 GLN HB3 H 1 2.460 0.020 . 2 . . . A 17 GLN HB3 . 19601 1 102 . 1 1 17 17 GLN CA C 13 52.000 0.200 . 1 . . . A 17 GLN CA . 19601 1 103 . 1 1 17 17 GLN CB C 13 28.500 0.200 . 1 . . . A 17 GLN CB . 19601 1 104 . 1 1 17 17 GLN N N 15 116.979 0.20 . 1 . . . A 17 GLN N . 19601 1 105 . 1 1 18 18 THR H H 1 8.399 0.02 . 1 . . . A 18 THR H . 19601 1 106 . 1 1 18 18 THR N N 15 111.644 0.20 . 1 . . . A 18 THR N . 19601 1 107 . 1 1 19 19 THR CA C 13 61.200 0.200 . 1 . . . A 19 THR CA . 19601 1 108 . 1 1 19 19 THR CB C 13 72.000 0.200 . 1 . . . A 19 THR CB . 19601 1 109 . 1 1 20 20 GLN H H 1 8.159 0.02 . 1 . . . A 20 GLN H . 19601 1 110 . 1 1 20 20 GLN HA H 1 5.030 0.020 . 1 . . . A 20 GLN HA . 19601 1 111 . 1 1 20 20 GLN HB2 H 1 1.860 0.020 . 2 . . . A 20 GLN HB2 . 19601 1 112 . 1 1 20 20 GLN HB3 H 1 1.860 0.020 . 2 . . . A 20 GLN HB3 . 19601 1 113 . 1 1 20 20 GLN CA C 13 52.400 0.200 . 1 . . . A 20 GLN CA . 19601 1 114 . 1 1 20 20 GLN CB C 13 27.100 0.200 . 1 . . . A 20 GLN CB . 19601 1 115 . 1 1 20 20 GLN N N 15 114.594 0.20 . 1 . . . A 20 GLN N . 19601 1 116 . 1 1 21 21 GLY H H 1 7.575 0.02 . 1 . . . A 21 GLY H . 19601 1 117 . 1 1 21 21 GLY HA2 H 1 4.390 0.020 . 2 . . . A 21 GLY HA2 . 19601 1 118 . 1 1 21 21 GLY HA3 H 1 4.560 0.020 . 2 . . . A 21 GLY HA3 . 19601 1 119 . 1 1 21 21 GLY CA C 13 42.400 0.200 . 1 . . . A 21 GLY CA . 19601 1 120 . 1 1 21 21 GLY N N 15 118.090 0.20 . 1 . . . A 21 GLY N . 19601 1 121 . 1 1 22 22 VAL H H 1 8.163 0.02 . 1 . . . A 22 VAL H . 19601 1 122 . 1 1 22 22 VAL N N 15 119.690 0.20 . 1 . . . A 22 VAL N . 19601 1 123 . 1 1 23 23 HIS H H 1 7.987 0.02 . 1 . . . A 23 HIS H . 19601 1 124 . 1 1 23 23 HIS CA C 13 52.100 0.200 . 1 . . . A 23 HIS CA . 19601 1 125 . 1 1 23 23 HIS N N 15 117.924 0.20 . 1 . . . A 23 HIS N . 19601 1 126 . 1 1 24 24 PRO HA H 1 4.130 0.020 . 1 . . . A 24 PRO HA . 19601 1 127 . 1 1 24 24 PRO CA C 13 58.300 0.200 . 1 . . . A 24 PRO CA . 19601 1 128 . 1 1 25 25 LYS H H 1 7.640 0.02 . 1 . . . A 25 LYS H . 19601 1 129 . 1 1 25 25 LYS HA H 1 4.610 0.020 . 1 . . . A 25 LYS HA . 19601 1 130 . 1 1 25 25 LYS HB2 H 1 2.310 0.020 . 2 . . . A 25 LYS HB2 . 19601 1 131 . 1 1 25 25 LYS HB3 H 1 0.650 0.020 . 2 . . . A 25 LYS HB3 . 19601 1 132 . 1 1 25 25 LYS CA C 13 55.700 0.200 . 1 . . . A 25 LYS CA . 19601 1 133 . 1 1 25 25 LYS CB C 13 28.800 0.200 . 1 . . . A 25 LYS CB . 19601 1 134 . 1 1 25 25 LYS CE C 13 42.100 0.200 . 1 . . . A 25 LYS CE . 19601 1 135 . 1 1 25 25 LYS N N 15 116.222 0.20 . 1 . . . A 25 LYS N . 19601 1 136 . 1 1 26 26 MET H H 1 8.194 0.02 . 1 . . . A 26 MET H . 19601 1 137 . 1 1 26 26 MET HA H 1 4.970 0.020 . 1 . . . A 26 MET HA . 19601 1 138 . 1 1 26 26 MET HB2 H 1 3.240 0.020 . 2 . . . A 26 MET HB2 . 19601 1 139 . 1 1 26 26 MET HB3 H 1 2.730 0.020 . 2 . . . A 26 MET HB3 . 19601 1 140 . 1 1 26 26 MET CA C 13 52.000 0.200 . 1 . . . A 26 MET CA . 19601 1 141 . 1 1 26 26 MET CB C 13 30.200 0.200 . 1 . . . A 26 MET CB . 19601 1 142 . 1 1 26 26 MET N N 15 115.418 0.20 . 1 . . . A 26 MET N . 19601 1 143 . 1 1 27 27 ILE H H 1 7.426 0.02 . 1 . . . A 27 ILE H . 19601 1 144 . 1 1 27 27 ILE HA H 1 4.260 0.020 . 1 . . . A 27 ILE HA . 19601 1 145 . 1 1 27 27 ILE HB H 1 2.340 0.020 . 1 . . . A 27 ILE HB . 19601 1 146 . 1 1 27 27 ILE CA C 13 60.500 0.200 . 1 . . . A 27 ILE CA . 19601 1 147 . 1 1 27 27 ILE CB C 13 35.900 0.200 . 1 . . . A 27 ILE CB . 19601 1 148 . 1 1 27 27 ILE N N 15 119.647 0.20 . 1 . . . A 27 ILE N . 19601 1 149 . 1 1 28 28 SER H H 1 9.377 0.02 . 1 . . . A 28 SER H . 19601 1 150 . 1 1 28 28 SER HA H 1 4.190 0.020 . 1 . . . A 28 SER HA . 19601 1 151 . 1 1 28 28 SER HB2 H 1 4.190 0.020 . 2 . . . A 28 SER HB2 . 19601 1 152 . 1 1 28 28 SER HB3 H 1 4.060 0.020 . 2 . . . A 28 SER HB3 . 19601 1 153 . 1 1 28 28 SER CA C 13 56.800 0.200 . 1 . . . A 28 SER CA . 19601 1 154 . 1 1 28 28 SER CB C 13 61.000 0.200 . 1 . . . A 28 SER CB . 19601 1 155 . 1 1 28 28 SER N N 15 123.189 0.20 . 1 . . . A 28 SER N . 19601 1 156 . 1 1 29 29 ASN H H 1 7.882 0.02 . 1 . . . A 29 ASN H . 19601 1 157 . 1 1 29 29 ASN HA H 1 5.140 0.020 . 1 . . . A 29 ASN HA . 19601 1 158 . 1 1 29 29 ASN HB2 H 1 3.250 0.020 . 2 . . . A 29 ASN HB2 . 19601 1 159 . 1 1 29 29 ASN HB3 H 1 3.250 0.020 . 2 . . . A 29 ASN HB3 . 19601 1 160 . 1 1 29 29 ASN CA C 13 50.300 0.200 . 1 . . . A 29 ASN CA . 19601 1 161 . 1 1 29 29 ASN CB C 13 36.100 0.200 . 1 . . . A 29 ASN CB . 19601 1 162 . 1 1 29 29 ASN N N 15 115.862 0.20 . 1 . . . A 29 ASN N . 19601 1 163 . 1 1 30 30 LEU H H 1 7.612 0.02 . 1 . . . A 30 LEU H . 19601 1 164 . 1 1 30 30 LEU HA H 1 4.200 0.020 . 1 . . . A 30 LEU HA . 19601 1 165 . 1 1 30 30 LEU HB2 H 1 1.360 0.020 . 2 . . . A 30 LEU HB2 . 19601 1 166 . 1 1 30 30 LEU HB3 H 1 0.630 0.020 . 2 . . . A 30 LEU HB3 . 19601 1 167 . 1 1 30 30 LEU CA C 13 56.400 0.200 . 1 . . . A 30 LEU CA . 19601 1 168 . 1 1 30 30 LEU CB C 13 42.600 0.200 . 1 . . . A 30 LEU CB . 19601 1 169 . 1 1 30 30 LEU N N 15 112.059 0.20 . 1 . . . A 30 LEU N . 19601 1 170 . 1 1 31 31 GLN H H 1 7.501 0.02 . 1 . . . A 31 GLN H . 19601 1 171 . 1 1 31 31 GLN HA H 1 4.730 0.020 . 1 . . . A 31 GLN HA . 19601 1 172 . 1 1 31 31 GLN HB2 H 1 2.240 0.020 . 2 . . . A 31 GLN HB2 . 19601 1 173 . 1 1 31 31 GLN HB3 H 1 1.900 0.020 . 2 . . . A 31 GLN HB3 . 19601 1 174 . 1 1 31 31 GLN CB C 13 29.200 0.200 . 1 . . . A 31 GLN CB . 19601 1 175 . 1 1 31 31 GLN N N 15 120.375 0.20 . 1 . . . A 31 GLN N . 19601 1 176 . 1 1 32 32 VAL H H 1 8.916 0.02 . 1 . . . A 32 VAL H . 19601 1 177 . 1 1 32 32 VAL HA H 1 4.890 0.020 . 1 . . . A 32 VAL HA . 19601 1 178 . 1 1 32 32 VAL HB H 1 2.340 0.020 . 1 . . . A 32 VAL HB . 19601 1 179 . 1 1 32 32 VAL CA C 13 58.100 0.200 . 1 . . . A 32 VAL CA . 19601 1 180 . 1 1 32 32 VAL CB C 13 30.600 0.200 . 1 . . . A 32 VAL CB . 19601 1 181 . 1 1 32 32 VAL N N 15 124.660 0.20 . 1 . . . A 32 VAL N . 19601 1 182 . 1 1 33 33 PHE H H 1 9.552 0.02 . 1 . . . A 33 PHE H . 19601 1 183 . 1 1 33 33 PHE HA H 1 5.150 0.020 . 1 . . . A 33 PHE HA . 19601 1 184 . 1 1 33 33 PHE HB2 H 1 3.490 0.020 . 2 . . . A 33 PHE HB2 . 19601 1 185 . 1 1 33 33 PHE HB3 H 1 3.490 0.020 . 2 . . . A 33 PHE HB3 . 19601 1 186 . 1 1 33 33 PHE CA C 13 54.600 0.200 . 1 . . . A 33 PHE CA . 19601 1 187 . 1 1 33 33 PHE CB C 13 37.400 0.200 . 1 . . . A 33 PHE CB . 19601 1 188 . 1 1 33 33 PHE N N 15 125.645 0.20 . 1 . . . A 33 PHE N . 19601 1 189 . 1 1 34 34 ALA H H 1 7.611 0.02 . 1 . . . A 34 ALA H . 19601 1 190 . 1 1 34 34 ALA HA H 1 5.140 0.020 . 1 . . . A 34 ALA HA . 19601 1 191 . 1 1 34 34 ALA HB1 H 1 1.950 0.020 . 1 . . . A 34 ALA HB1 . 19601 1 192 . 1 1 34 34 ALA HB2 H 1 1.950 0.020 . 1 . . . A 34 ALA HB2 . 19601 1 193 . 1 1 34 34 ALA HB3 H 1 1.950 0.020 . 1 . . . A 34 ALA HB3 . 19601 1 194 . 1 1 34 34 ALA CA C 13 48.700 0.200 . 1 . . . A 34 ALA CA . 19601 1 195 . 1 1 34 34 ALA CB C 13 17.400 0.200 . 1 . . . A 34 ALA CB . 19601 1 196 . 1 1 34 34 ALA N N 15 122.609 0.20 . 1 . . . A 34 ALA N . 19601 1 197 . 1 1 35 35 ILE H H 1 8.426 0.02 . 1 . . . A 35 ILE H . 19601 1 198 . 1 1 35 35 ILE HA H 1 4.180 0.020 . 1 . . . A 35 ILE HA . 19601 1 199 . 1 1 35 35 ILE HB H 1 2.060 0.020 . 1 . . . A 35 ILE HB . 19601 1 200 . 1 1 35 35 ILE CA C 13 61.100 0.200 . 1 . . . A 35 ILE CA . 19601 1 201 . 1 1 35 35 ILE CB C 13 35.900 0.200 . 1 . . . A 35 ILE CB . 19601 1 202 . 1 1 35 35 ILE N N 15 121.370 0.20 . 1 . . . A 35 ILE N . 19601 1 203 . 1 1 36 36 GLY H H 1 8.141 0.02 . 1 . . . A 36 GLY H . 19601 1 204 . 1 1 36 36 GLY N N 15 113.926 0.20 . 1 . . . A 36 GLY N . 19601 1 205 . 1 1 37 37 PRO HA H 1 4.780 0.020 . 1 . . . A 37 PRO HA . 19601 1 206 . 1 1 37 37 PRO HB2 H 1 2.340 0.020 . 2 . . . A 37 PRO HB2 . 19601 1 207 . 1 1 37 37 PRO HB3 H 1 2.340 0.020 . 2 . . . A 37 PRO HB3 . 19601 1 208 . 1 1 37 37 PRO CA C 13 61.900 0.200 . 1 . . . A 37 PRO CA . 19601 1 209 . 1 1 37 37 PRO CB C 13 29.200 0.200 . 1 . . . A 37 PRO CB . 19601 1 210 . 1 1 38 38 GLN H H 1 8.836 0.02 . 1 . . . A 38 GLN H . 19601 1 211 . 1 1 38 38 GLN HA H 1 4.580 0.020 . 1 . . . A 38 GLN HA . 19601 1 212 . 1 1 38 38 GLN HB2 H 1 2.370 0.020 . 2 . . . A 38 GLN HB2 . 19601 1 213 . 1 1 38 38 GLN HB3 H 1 2.240 0.020 . 2 . . . A 38 GLN HB3 . 19601 1 214 . 1 1 38 38 GLN CA C 13 53.000 0.200 . 1 . . . A 38 GLN CA . 19601 1 215 . 1 1 38 38 GLN CB C 13 25.200 0.200 . 1 . . . A 38 GLN CB . 19601 1 216 . 1 1 38 38 GLN N N 15 114.908 0.20 . 1 . . . A 38 GLN N . 19601 1 217 . 1 1 39 39 CYS H H 1 7.275 0.02 . 1 . . . A 39 CYS H . 19601 1 218 . 1 1 39 39 CYS HA H 1 5.200 0.020 . 1 . . . A 39 CYS HA . 19601 1 219 . 1 1 39 39 CYS HB2 H 1 3.240 0.020 . 2 . . . A 39 CYS HB2 . 19601 1 220 . 1 1 39 39 CYS HB3 H 1 2.830 0.020 . 2 . . . A 39 CYS HB3 . 19601 1 221 . 1 1 39 39 CYS CA C 13 54.300 0.200 . 1 . . . A 39 CYS CA . 19601 1 222 . 1 1 39 39 CYS CB C 13 37.900 0.200 . 1 . . . A 39 CYS CB . 19601 1 223 . 1 1 39 39 CYS N N 15 116.585 0.20 . 1 . . . A 39 CYS N . 19601 1 224 . 1 1 40 40 SER H H 1 8.586 0.02 . 1 . . . A 40 SER H . 19601 1 225 . 1 1 40 40 SER HA H 1 4.560 0.020 . 1 . . . A 40 SER HA . 19601 1 226 . 1 1 40 40 SER CA C 13 56.400 0.200 . 1 . . . A 40 SER CA . 19601 1 227 . 1 1 40 40 SER CB C 13 60.500 0.200 . 1 . . . A 40 SER CB . 19601 1 228 . 1 1 40 40 SER N N 15 123.743 0.20 . 1 . . . A 40 SER N . 19601 1 229 . 1 1 41 41 LYS H H 1 7.564 0.02 . 1 . . . A 41 LYS H . 19601 1 230 . 1 1 41 41 LYS HA H 1 4.830 0.020 . 1 . . . A 41 LYS HA . 19601 1 231 . 1 1 41 41 LYS HB2 H 1 2.150 0.020 . 2 . . . A 41 LYS HB2 . 19601 1 232 . 1 1 41 41 LYS HB3 H 1 2.250 0.020 . 2 . . . A 41 LYS HB3 . 19601 1 233 . 1 1 41 41 LYS CA C 13 53.200 0.200 . 1 . . . A 41 LYS CA . 19601 1 234 . 1 1 41 41 LYS CB C 13 30.800 0.200 . 1 . . . A 41 LYS CB . 19601 1 235 . 1 1 41 41 LYS CE C 13 42.100 0.200 . 1 . . . A 41 LYS CE . 19601 1 236 . 1 1 41 41 LYS N N 15 120.229 0.20 . 1 . . . A 41 LYS N . 19601 1 237 . 1 1 42 42 VAL H H 1 8.250 0.02 . 1 . . . A 42 VAL H . 19601 1 238 . 1 1 42 42 VAL CB C 13 29.200 0.200 . 1 . . . A 42 VAL CB . 19601 1 239 . 1 1 42 42 VAL N N 15 120.287 0.20 . 1 . . . A 42 VAL N . 19601 1 240 . 1 1 43 43 GLU H H 1 8.889 0.02 . 1 . . . A 43 GLU H . 19601 1 241 . 1 1 43 43 GLU CB C 13 29.200 0.200 . 1 . . . A 43 GLU CB . 19601 1 242 . 1 1 43 43 GLU N N 15 118.946 0.20 . 1 . . . A 43 GLU N . 19601 1 243 . 1 1 44 44 VAL HA H 1 5.570 0.020 . 1 . . . A 44 VAL HA . 19601 1 244 . 1 1 44 44 VAL HB H 1 2.650 0.020 . 1 . . . A 44 VAL HB . 19601 1 245 . 1 1 44 44 VAL CA C 13 57.900 0.200 . 1 . . . A 44 VAL CA . 19601 1 246 . 1 1 44 44 VAL CB C 13 30.500 0.200 . 1 . . . A 44 VAL CB . 19601 1 247 . 1 1 45 45 VAL H H 1 9.126 0.02 . 1 . . . A 45 VAL H . 19601 1 248 . 1 1 45 45 VAL HA H 1 5.220 0.020 . 1 . . . A 45 VAL HA . 19601 1 249 . 1 1 45 45 VAL HB H 1 2.480 0.020 . 1 . . . A 45 VAL HB . 19601 1 250 . 1 1 45 45 VAL CA C 13 58.200 0.200 . 1 . . . A 45 VAL CA . 19601 1 251 . 1 1 45 45 VAL CB C 13 32.100 0.200 . 1 . . . A 45 VAL CB . 19601 1 252 . 1 1 45 45 VAL N N 15 126.697 0.20 . 1 . . . A 45 VAL N . 19601 1 253 . 1 1 46 46 ALA H H 1 9.732 0.02 . 1 . . . A 46 ALA H . 19601 1 254 . 1 1 46 46 ALA HA H 1 5.570 0.020 . 1 . . . A 46 ALA HA . 19601 1 255 . 1 1 46 46 ALA HB1 H 1 1.650 0.020 . 1 . . . A 46 ALA HB1 . 19601 1 256 . 1 1 46 46 ALA HB2 H 1 1.650 0.020 . 1 . . . A 46 ALA HB2 . 19601 1 257 . 1 1 46 46 ALA HB3 H 1 1.650 0.020 . 1 . . . A 46 ALA HB3 . 19601 1 258 . 1 1 46 46 ALA CA C 13 47.300 0.200 . 1 . . . A 46 ALA CA . 19601 1 259 . 1 1 46 46 ALA CB C 13 17.500 0.200 . 1 . . . A 46 ALA CB . 19601 1 260 . 1 1 46 46 ALA N N 15 131.839 0.20 . 1 . . . A 46 ALA N . 19601 1 261 . 1 1 47 47 SER H H 1 8.795 0.02 . 1 . . . A 47 SER H . 19601 1 262 . 1 1 47 47 SER HA H 1 4.340 0.020 . 1 . . . A 47 SER HA . 19601 1 263 . 1 1 47 47 SER HB2 H 1 4.040 0.020 . 2 . . . A 47 SER HB2 . 19601 1 264 . 1 1 47 47 SER HB3 H 1 4.080 0.020 . 2 . . . A 47 SER HB3 . 19601 1 265 . 1 1 47 47 SER CA C 13 55.000 0.200 . 1 . . . A 47 SER CA . 19601 1 266 . 1 1 47 47 SER CB C 13 60.500 0.200 . 1 . . . A 47 SER CB . 19601 1 267 . 1 1 47 47 SER N N 15 119.370 0.20 . 1 . . . A 47 SER N . 19601 1 268 . 1 1 48 48 LEU H H 1 9.245 0.02 . 1 . . . A 48 LEU H . 19601 1 269 . 1 1 48 48 LEU HA H 1 3.240 0.020 . 1 . . . A 48 LEU HA . 19601 1 270 . 1 1 48 48 LEU HB2 H 1 1.940 0.020 . 2 . . . A 48 LEU HB2 . 19601 1 271 . 1 1 48 48 LEU HB3 H 1 1.940 0.020 . 2 . . . A 48 LEU HB3 . 19601 1 272 . 1 1 48 48 LEU CA C 13 51.100 0.200 . 1 . . . A 48 LEU CA . 19601 1 273 . 1 1 48 48 LEU CB C 13 39.900 0.200 . 1 . . . A 48 LEU CB . 19601 1 274 . 1 1 48 48 LEU N N 15 125.693 0.20 . 1 . . . A 48 LEU N . 19601 1 275 . 1 1 49 49 LYS H H 1 8.824 0.02 . 1 . . . A 49 LYS H . 19601 1 276 . 1 1 49 49 LYS HA H 1 4.770 0.020 . 1 . . . A 49 LYS HA . 19601 1 277 . 1 1 49 49 LYS HB2 H 1 2.160 0.020 . 2 . . . A 49 LYS HB2 . 19601 1 278 . 1 1 49 49 LYS HB3 H 1 2.470 0.020 . 2 . . . A 49 LYS HB3 . 19601 1 279 . 1 1 49 49 LYS CA C 13 56.300 0.200 . 1 . . . A 49 LYS CA . 19601 1 280 . 1 1 49 49 LYS CB C 13 30.000 0.200 . 1 . . . A 49 LYS CB . 19601 1 281 . 1 1 49 49 LYS CE C 13 42.100 0.200 . 1 . . . A 49 LYS CE . 19601 1 282 . 1 1 49 49 LYS N N 15 121.011 0.20 . 1 . . . A 49 LYS N . 19601 1 283 . 1 1 50 50 ASN H H 1 7.459 0.02 . 1 . . . A 50 ASN H . 19601 1 284 . 1 1 50 50 ASN HA H 1 5.090 0.020 . 1 . . . A 50 ASN HA . 19601 1 285 . 1 1 50 50 ASN HB2 H 1 3.720 0.020 . 2 . . . A 50 ASN HB2 . 19601 1 286 . 1 1 50 50 ASN HB3 H 1 3.170 0.020 . 2 . . . A 50 ASN HB3 . 19601 1 287 . 1 1 50 50 ASN CA C 13 49.700 0.200 . 1 . . . A 50 ASN CA . 19601 1 288 . 1 1 50 50 ASN CB C 13 34.600 0.200 . 1 . . . A 50 ASN CB . 19601 1 289 . 1 1 50 50 ASN N N 15 113.873 0.20 . 1 . . . A 50 ASN N . 19601 1 290 . 1 1 51 51 GLY H H 1 8.034 0.02 . 1 . . . A 51 GLY H . 19601 1 291 . 1 1 51 51 GLY HA2 H 1 4.380 0.020 . 2 . . . A 51 GLY HA2 . 19601 1 292 . 1 1 51 51 GLY HA3 H 1 4.380 0.020 . 2 . . . A 51 GLY HA3 . 19601 1 293 . 1 1 51 51 GLY CA C 13 42.600 0.200 . 1 . . . A 51 GLY CA . 19601 1 294 . 1 1 51 51 GLY N N 15 107.501 0.20 . 1 . . . A 51 GLY N . 19601 1 295 . 1 1 52 52 LYS H H 1 8.244 0.02 . 1 . . . A 52 LYS H . 19601 1 296 . 1 1 52 52 LYS HA H 1 3.150 0.020 . 1 . . . A 52 LYS HA . 19601 1 297 . 1 1 52 52 LYS CA C 13 50.500 0.200 . 1 . . . A 52 LYS CA . 19601 1 298 . 1 1 52 52 LYS CB C 13 36.100 0.200 . 1 . . . A 52 LYS CB . 19601 1 299 . 1 1 52 52 LYS CE C 13 42.100 0.200 . 1 . . . A 52 LYS CE . 19601 1 300 . 1 1 52 52 LYS N N 15 118.478 0.20 . 1 . . . A 52 LYS N . 19601 1 301 . 1 1 53 53 GLU H H 1 8.131 0.02 . 1 . . . A 53 GLU H . 19601 1 302 . 1 1 53 53 GLU CB C 13 29.900 0.200 . 1 . . . A 53 GLU CB . 19601 1 303 . 1 1 53 53 GLU N N 15 121.315 0.20 . 1 . . . A 53 GLU N . 19601 1 304 . 1 1 54 54 ILE H H 1 6.463 0.02 . 1 . . . A 54 ILE H . 19601 1 305 . 1 1 54 54 ILE HA H 1 5.090 0.020 . 1 . . . A 54 ILE HA . 19601 1 306 . 1 1 54 54 ILE CA C 13 66.500 0.200 . 1 . . . A 54 ILE CA . 19601 1 307 . 1 1 54 54 ILE CB C 13 34.600 0.200 . 1 . . . A 54 ILE CB . 19601 1 308 . 1 1 54 54 ILE N N 15 107.282 0.20 . 1 . . . A 54 ILE N . 19601 1 309 . 1 1 55 55 CYS H H 1 7.377 0.02 . 1 . . . A 55 CYS H . 19601 1 310 . 1 1 55 55 CYS HA H 1 4.300 0.020 . 1 . . . A 55 CYS HA . 19601 1 311 . 1 1 55 55 CYS CB C 13 34.500 0.200 . 1 . . . A 55 CYS CB . 19601 1 312 . 1 1 55 55 CYS N N 15 106.808 0.20 . 1 . . . A 55 CYS N . 19601 1 313 . 1 1 56 56 LEU H H 1 8.018 0.02 . 1 . . . A 56 LEU H . 19601 1 314 . 1 1 56 56 LEU HA H 1 4.740 0.020 . 1 . . . A 56 LEU HA . 19601 1 315 . 1 1 56 56 LEU CA C 13 53.900 0.200 . 1 . . . A 56 LEU CA . 19601 1 316 . 1 1 56 56 LEU CB C 13 42.800 0.200 . 1 . . . A 56 LEU CB . 19601 1 317 . 1 1 56 56 LEU N N 15 121.139 0.20 . 1 . . . A 56 LEU N . 19601 1 318 . 1 1 57 57 ASP H H 1 8.124 0.02 . 1 . . . A 57 ASP H . 19601 1 319 . 1 1 57 57 ASP CA C 13 52.100 0.200 . 1 . . . A 57 ASP CA . 19601 1 320 . 1 1 57 57 ASP N N 15 115.592 0.20 . 1 . . . A 57 ASP N . 19601 1 321 . 1 1 58 58 PRO HA H 1 4.310 0.020 . 1 . . . A 58 PRO HA . 19601 1 322 . 1 1 58 58 PRO HB2 H 1 2.750 0.020 . 2 . . . A 58 PRO HB2 . 19601 1 323 . 1 1 58 58 PRO HB3 H 1 2.580 0.020 . 2 . . . A 58 PRO HB3 . 19601 1 324 . 1 1 58 58 PRO CA C 13 62.600 0.200 . 1 . . . A 58 PRO CA . 19601 1 325 . 1 1 58 58 PRO CB C 13 30.500 0.200 . 1 . . . A 58 PRO CB . 19601 1 326 . 1 1 59 59 GLU H H 1 7.802 0.02 . 1 . . . A 59 GLU H . 19601 1 327 . 1 1 59 59 GLU HA H 1 4.500 0.020 . 1 . . . A 59 GLU HA . 19601 1 328 . 1 1 59 59 GLU HB2 H 1 2.300 0.020 . 2 . . . A 59 GLU HB2 . 19601 1 329 . 1 1 59 59 GLU HB3 H 1 2.300 0.020 . 2 . . . A 59 GLU HB3 . 19601 1 330 . 1 1 59 59 GLU CA C 13 60.100 0.200 . 1 . . . A 59 GLU CA . 19601 1 331 . 1 1 59 59 GLU CB C 13 29.400 0.200 . 1 . . . A 59 GLU CB . 19601 1 332 . 1 1 59 59 GLU N N 15 123.265 0.20 . 1 . . . A 59 GLU N . 19601 1 333 . 1 1 60 60 ALA H H 1 8.396 0.02 . 1 . . . A 60 ALA H . 19601 1 334 . 1 1 60 60 ALA N N 15 124.483 0.20 . 1 . . . A 60 ALA N . 19601 1 335 . 1 1 61 61 PRO HA H 1 4.620 0.020 . 1 . . . A 61 PRO HA . 19601 1 336 . 1 1 61 61 PRO HB2 H 1 2.540 0.020 . 2 . . . A 61 PRO HB2 . 19601 1 337 . 1 1 61 61 PRO HB3 H 1 2.540 0.020 . 2 . . . A 61 PRO HB3 . 19601 1 338 . 1 1 61 61 PRO CA C 13 59.700 0.200 . 1 . . . A 61 PRO CA . 19601 1 339 . 1 1 61 61 PRO CB C 13 30.400 0.200 . 1 . . . A 61 PRO CB . 19601 1 340 . 1 1 62 62 PHE H H 1 9.531 0.02 . 1 . . . A 62 PHE H . 19601 1 341 . 1 1 62 62 PHE HA H 1 5.330 0.020 . 1 . . . A 62 PHE HA . 19601 1 342 . 1 1 62 62 PHE HB2 H 1 3.630 0.020 . 2 . . . A 62 PHE HB2 . 19601 1 343 . 1 1 62 62 PHE HB3 H 1 3.130 0.020 . 2 . . . A 62 PHE HB3 . 19601 1 344 . 1 1 62 62 PHE CA C 13 51.600 0.200 . 1 . . . A 62 PHE CA . 19601 1 345 . 1 1 62 62 PHE CB C 13 39.000 0.200 . 1 . . . A 62 PHE CB . 19601 1 346 . 1 1 62 62 PHE N N 15 123.349 0.20 . 1 . . . A 62 PHE N . 19601 1 347 . 1 1 63 63 LEU H H 1 8.725 0.02 . 1 . . . A 63 LEU H . 19601 1 348 . 1 1 63 63 LEU HA H 1 4.750 0.020 . 1 . . . A 63 LEU HA . 19601 1 349 . 1 1 63 63 LEU HB2 H 1 2.090 0.020 . 2 . . . A 63 LEU HB2 . 19601 1 350 . 1 1 63 63 LEU HB3 H 1 1.210 0.020 . 2 . . . A 63 LEU HB3 . 19601 1 351 . 1 1 63 63 LEU CA C 13 53.200 0.200 . 1 . . . A 63 LEU CA . 19601 1 352 . 1 1 63 63 LEU CB C 13 39.400 0.200 . 1 . . . A 63 LEU CB . 19601 1 353 . 1 1 63 63 LEU N N 15 125.820 0.20 . 1 . . . A 63 LEU N . 19601 1 354 . 1 1 64 64 LYS H H 1 7.725 0.02 . 1 . . . A 64 LYS H . 19601 1 355 . 1 1 64 64 LYS HA H 1 5.160 0.020 . 1 . . . A 64 LYS HA . 19601 1 356 . 1 1 64 64 LYS CA C 13 52.000 0.200 . 1 . . . A 64 LYS CA . 19601 1 357 . 1 1 64 64 LYS CB C 13 28.500 0.200 . 1 . . . A 64 LYS CB . 19601 1 358 . 1 1 64 64 LYS CE C 13 42.100 0.200 . 1 . . . A 64 LYS CE . 19601 1 359 . 1 1 64 64 LYS N N 15 116.315 0.20 . 1 . . . A 64 LYS N . 19601 1 360 . 1 1 65 65 LYS H H 1 7.990 0.02 . 1 . . . A 65 LYS H . 19601 1 361 . 1 1 65 65 LYS HB2 H 1 1.840 0.020 . 2 . . . A 65 LYS HB2 . 19601 1 362 . 1 1 65 65 LYS HB3 H 1 1.870 0.020 . 2 . . . A 65 LYS HB3 . 19601 1 363 . 1 1 65 65 LYS CE C 13 42.100 0.200 . 1 . . . A 65 LYS CE . 19601 1 364 . 1 1 65 65 LYS N N 15 115.486 0.20 . 1 . . . A 65 LYS N . 19601 1 365 . 1 1 66 66 VAL H H 1 7.375 0.02 . 1 . . . A 66 VAL H . 19601 1 366 . 1 1 66 66 VAL HA H 1 5.100 0.020 . 1 . . . A 66 VAL HA . 19601 1 367 . 1 1 66 66 VAL CA C 13 66.500 0.200 . 1 . . . A 66 VAL CA . 19601 1 368 . 1 1 66 66 VAL CB C 13 34.600 0.200 . 1 . . . A 66 VAL CB . 19601 1 369 . 1 1 66 66 VAL N N 15 107.282 0.20 . 1 . . . A 66 VAL N . 19601 1 370 . 1 1 67 67 ILE H H 1 6.465 0.02 . 1 . . . A 67 ILE H . 19601 1 371 . 1 1 67 67 ILE HA H 1 5.200 0.020 . 1 . . . A 67 ILE HA . 19601 1 372 . 1 1 67 67 ILE CA C 13 59.400 0.200 . 1 . . . A 67 ILE CA . 19601 1 373 . 1 1 67 67 ILE CB C 13 37.900 0.200 . 1 . . . A 67 ILE CB . 19601 1 374 . 1 1 67 67 ILE N N 15 106.785 0.20 . 1 . . . A 67 ILE N . 19601 1 375 . 1 1 68 68 GLN H H 1 8.571 0.02 . 1 . . . A 68 GLN H . 19601 1 376 . 1 1 68 68 GLN HA H 1 4.200 0.020 . 1 . . . A 68 GLN HA . 19601 1 377 . 1 1 68 68 GLN CA C 13 56.400 0.200 . 1 . . . A 68 GLN CA . 19601 1 378 . 1 1 68 68 GLN N N 15 123.743 0.20 . 1 . . . A 68 GLN N . 19601 1 379 . 1 1 69 69 LYS H H 1 7.491 0.02 . 1 . . . A 69 LYS H . 19601 1 380 . 1 1 69 69 LYS HA H 1 5.120 0.020 . 1 . . . A 69 LYS HA . 19601 1 381 . 1 1 69 69 LYS HB2 H 1 2.120 0.020 . 2 . . . A 69 LYS HB2 . 19601 1 382 . 1 1 69 69 LYS HB3 H 1 2.240 0.020 . 2 . . . A 69 LYS HB3 . 19601 1 383 . 1 1 69 69 LYS CA C 13 51.500 0.200 . 1 . . . A 69 LYS CA . 19601 1 384 . 1 1 69 69 LYS CB C 13 32.600 0.200 . 1 . . . A 69 LYS CB . 19601 1 385 . 1 1 69 69 LYS CE C 13 42.100 0.200 . 1 . . . A 69 LYS CE . 19601 1 386 . 1 1 69 69 LYS N N 15 120.375 0.20 . 1 . . . A 69 LYS N . 19601 1 387 . 1 1 70 70 ILE H H 1 8.443 0.02 . 1 . . . A 70 ILE H . 19601 1 388 . 1 1 70 70 ILE HA H 1 4.500 0.020 . 1 . . . A 70 ILE HA . 19601 1 389 . 1 1 70 70 ILE HB H 1 2.310 0.020 . 1 . . . A 70 ILE HB . 19601 1 390 . 1 1 70 70 ILE CA C 13 60.400 0.200 . 1 . . . A 70 ILE CA . 19601 1 391 . 1 1 70 70 ILE N N 15 122.843 0.20 . 1 . . . A 70 ILE N . 19601 1 392 . 1 1 71 71 LEU H H 1 7.802 0.02 . 1 . . . A 71 LEU H . 19601 1 393 . 1 1 71 71 LEU HA H 1 4.710 0.020 . 1 . . . A 71 LEU HA . 19601 1 394 . 1 1 71 71 LEU HB2 H 1 2.090 0.020 . 2 . . . A 71 LEU HB2 . 19601 1 395 . 1 1 71 71 LEU HB3 H 1 1.850 0.020 . 2 . . . A 71 LEU HB3 . 19601 1 396 . 1 1 71 71 LEU CA C 13 53.600 0.200 . 1 . . . A 71 LEU CA . 19601 1 397 . 1 1 71 71 LEU CB C 13 42.600 0.200 . 1 . . . A 71 LEU CB . 19601 1 398 . 1 1 71 71 LEU N N 15 122.939 0.20 . 1 . . . A 71 LEU N . 19601 1 399 . 1 1 72 72 ASP H H 1 8.128 0.02 . 1 . . . A 72 ASP H . 19601 1 400 . 1 1 72 72 ASP HA H 1 5.020 0.020 . 1 . . . A 72 ASP HA . 19601 1 401 . 1 1 72 72 ASP HB2 H 1 3.210 0.020 . 2 . . . A 72 ASP HB2 . 19601 1 402 . 1 1 72 72 ASP HB3 H 1 3.210 0.020 . 2 . . . A 72 ASP HB3 . 19601 1 403 . 1 1 72 72 ASP CA C 13 52.400 0.200 . 1 . . . A 72 ASP CA . 19601 1 404 . 1 1 72 72 ASP CB C 13 38.200 0.200 . 1 . . . A 72 ASP CB . 19601 1 405 . 1 1 72 72 ASP N N 15 119.973 0.20 . 1 . . . A 72 ASP N . 19601 1 406 . 1 1 73 73 GLY H H 1 7.756 0.02 . 1 . . . A 73 GLY H . 19601 1 407 . 1 1 73 73 GLY HA2 H 1 4.410 0.020 . 2 . . . A 73 GLY HA2 . 19601 1 408 . 1 1 73 73 GLY CA C 13 43.600 0.200 . 1 . . . A 73 GLY CA . 19601 1 409 . 1 1 73 73 GLY N N 15 107.841 0.20 . 1 . . . A 73 GLY N . 19601 1 410 . 1 1 74 74 GLY H H 1 8.304 0.02 . 1 . . . A 74 GLY H . 19601 1 411 . 1 1 74 74 GLY HA2 H 1 4.170 0.020 . 2 . . . A 74 GLY HA2 . 19601 1 412 . 1 1 74 74 GLY HA3 H 1 2.240 0.020 . 2 . . . A 74 GLY HA3 . 19601 1 413 . 1 1 74 74 GLY CA C 13 42.600 0.200 . 1 . . . A 74 GLY CA . 19601 1 414 . 1 1 74 74 GLY N N 15 108.329 0.20 . 1 . . . A 74 GLY N . 19601 1 415 . 1 1 75 75 ASN H H 1 8.050 0.02 . 1 . . . A 75 ASN H . 19601 1 416 . 1 1 75 75 ASN HA H 1 4.420 0.020 . 1 . . . A 75 ASN HA . 19601 1 417 . 1 1 75 75 ASN HB2 H 1 2.840 0.020 . 2 . . . A 75 ASN HB2 . 19601 1 418 . 1 1 75 75 ASN HB3 H 1 2.490 0.020 . 2 . . . A 75 ASN HB3 . 19601 1 419 . 1 1 75 75 ASN CA C 13 50.400 0.200 . 1 . . . A 75 ASN CA . 19601 1 420 . 1 1 75 75 ASN CB C 13 36.000 0.200 . 1 . . . A 75 ASN CB . 19601 1 421 . 1 1 75 75 ASN N N 15 118.666 0.20 . 1 . . . A 75 ASN N . 19601 1 422 . 1 1 76 76 LYS H H 1 8.267 0.02 . 1 . . . A 76 LYS H . 19601 1 423 . 1 1 76 76 LYS HA H 1 4.540 0.020 . 1 . . . A 76 LYS HA . 19601 1 424 . 1 1 76 76 LYS HB2 H 1 0.820 0.020 . 2 . . . A 76 LYS HB2 . 19601 1 425 . 1 1 76 76 LYS HB3 H 1 0.950 0.020 . 2 . . . A 76 LYS HB3 . 19601 1 426 . 1 1 76 76 LYS CA C 13 53.700 0.200 . 1 . . . A 76 LYS CA . 19601 1 427 . 1 1 76 76 LYS CB C 13 30.200 0.200 . 1 . . . A 76 LYS CB . 19601 1 428 . 1 1 76 76 LYS CE C 13 42.100 0.200 . 1 . . . A 76 LYS CE . 19601 1 429 . 1 1 76 76 LYS N N 15 121.451 0.20 . 1 . . . A 76 LYS N . 19601 1 430 . 1 1 77 77 GLU H H 1 8.379 0.02 . 1 . . . A 77 GLU H . 19601 1 431 . 1 1 77 77 GLU HA H 1 4.490 0.020 . 1 . . . A 77 GLU HA . 19601 1 432 . 1 1 77 77 GLU HB2 H 1 2.190 0.020 . 2 . . . A 77 GLU HB2 . 19601 1 433 . 1 1 77 77 GLU HB3 H 1 2.340 0.020 . 2 . . . A 77 GLU HB3 . 19601 1 434 . 1 1 77 77 GLU CA C 13 53.800 0.200 . 1 . . . A 77 GLU CA . 19601 1 435 . 1 1 77 77 GLU CB C 13 27.600 0.200 . 1 . . . A 77 GLU CB . 19601 1 436 . 1 1 77 77 GLU N N 15 122.023 0.20 . 1 . . . A 77 GLU N . 19601 1 437 . 1 1 78 78 ASN H H 1 7.943 0.02 . 1 . . . A 78 ASN H . 19601 1 438 . 1 1 78 78 ASN N N 15 124.454 0.20 . 1 . . . A 78 ASN N . 19601 1 stop_ save_