data_25645 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25645 _Entry.Title ; Chemical Shift Assignments and Structure of HSPB1_ACD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-03 _Entry.Accession_date 2015-06-03 _Entry.Last_release_date 2015-08-17 _Entry.Original_release_date 2015-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution Structure of the alpha_crystallin domain from the redox-sensitive chaperone, HSPB1' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ponni Rajagopal . . . . 25645 2 Lei Shi . . . . 25645 3 Rachel Klevit . E. . . 25645 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' . 25645 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID crystallin . 25645 protein . 25645 'redox-sensitive chaperone' . 25645 'small heat shock protein' . 25645 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25645 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 25645 '15N chemical shifts' 81 25645 '1H chemical shifts' 233 25645 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 . . 2016-08-19 2015-06-03 update BMRB 'update entry citation' 25645 1 . . 2015-08-17 2015-06-03 original author 'original release' 25645 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N3J 'BMRB Entry Tracking System' 25645 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25645 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26243512 _Citation.Full_citation . _Citation.Title ; Structure of the alpha-crystallin domain from the redox-sensitive chaperone, HSPB1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 63 _Citation.Journal_issue 2 _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 223 _Citation.Page_last 228 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ponni Rajagopal . . . . 25645 1 2 Ying Liu . . . . 25645 1 3 Lei Shi . . . . 25645 1 4 Amanda Clouser . . . . 25645 1 5 Rachel Klevit . E. . . 25645 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25645 _Assembly.ID 1 _Assembly.Name HSPB1_ACD _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 . . . 25645 1 2 entity_2 1 $entity B . yes native no no . . . 25645 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 . 1 CYS 59 59 SG . 2 . 1 CYS 59 59 SG . . 137 CYS SG . . 137 CYS SG 25645 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25645 _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 ; MQLSSGVSEIRHTADRWRVS LDVNHFAPDELTVKTKDGVV EITGKHEERQDEHGYISRCF TRKYTLPPGVDPTQVSSSLS PEGTLTVEAPMPKLATQS ; _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 98 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Alpha-crystallin domain from HSPB1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10894.250 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P04792 . HSPB1_HUMAN . . . . . . . . . . . . . . 25645 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 79 MET . 25645 1 2 80 GLN . 25645 1 3 81 LEU . 25645 1 4 82 SER . 25645 1 5 83 SER . 25645 1 6 84 GLY . 25645 1 7 85 VAL . 25645 1 8 86 SER . 25645 1 9 87 GLU . 25645 1 10 88 ILE . 25645 1 11 89 ARG . 25645 1 12 90 HIS . 25645 1 13 91 THR . 25645 1 14 92 ALA . 25645 1 15 93 ASP . 25645 1 16 94 ARG . 25645 1 17 95 TRP . 25645 1 18 96 ARG . 25645 1 19 97 VAL . 25645 1 20 98 SER . 25645 1 21 99 LEU . 25645 1 22 100 ASP . 25645 1 23 101 VAL . 25645 1 24 102 ASN . 25645 1 25 103 HIS . 25645 1 26 104 PHE . 25645 1 27 105 ALA . 25645 1 28 106 PRO . 25645 1 29 107 ASP . 25645 1 30 108 GLU . 25645 1 31 109 LEU . 25645 1 32 110 THR . 25645 1 33 111 VAL . 25645 1 34 112 LYS . 25645 1 35 113 THR . 25645 1 36 114 LYS . 25645 1 37 115 ASP . 25645 1 38 116 GLY . 25645 1 39 117 VAL . 25645 1 40 118 VAL . 25645 1 41 119 GLU . 25645 1 42 120 ILE . 25645 1 43 121 THR . 25645 1 44 122 GLY . 25645 1 45 123 LYS . 25645 1 46 124 HIS . 25645 1 47 125 GLU . 25645 1 48 126 GLU . 25645 1 49 127 ARG . 25645 1 50 128 GLN . 25645 1 51 129 ASP . 25645 1 52 130 GLU . 25645 1 53 131 HIS . 25645 1 54 132 GLY . 25645 1 55 133 TYR . 25645 1 56 134 ILE . 25645 1 57 135 SER . 25645 1 58 136 ARG . 25645 1 59 137 CYS . 25645 1 60 138 PHE . 25645 1 61 139 THR . 25645 1 62 140 ARG . 25645 1 63 141 LYS . 25645 1 64 142 TYR . 25645 1 65 143 THR . 25645 1 66 144 LEU . 25645 1 67 145 PRO . 25645 1 68 146 PRO . 25645 1 69 147 GLY . 25645 1 70 148 VAL . 25645 1 71 149 ASP . 25645 1 72 150 PRO . 25645 1 73 151 THR . 25645 1 74 152 GLN . 25645 1 75 153 VAL . 25645 1 76 154 SER . 25645 1 77 155 SER . 25645 1 78 156 SER . 25645 1 79 157 LEU . 25645 1 80 158 SER . 25645 1 81 159 PRO . 25645 1 82 160 GLU . 25645 1 83 161 GLY . 25645 1 84 162 THR . 25645 1 85 163 LEU . 25645 1 86 164 THR . 25645 1 87 165 VAL . 25645 1 88 166 GLU . 25645 1 89 167 ALA . 25645 1 90 168 PRO . 25645 1 91 169 MET . 25645 1 92 170 PRO . 25645 1 93 171 LYS . 25645 1 94 172 LEU . 25645 1 95 173 ALA . 25645 1 96 174 THR . 25645 1 97 175 GLN . 25645 1 98 176 SER . 25645 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 . MET 1 1 25645 1 . GLN 2 2 25645 1 . LEU 3 3 25645 1 . SER 4 4 25645 1 . SER 5 5 25645 1 . GLY 6 6 25645 1 . VAL 7 7 25645 1 . SER 8 8 25645 1 . GLU 9 9 25645 1 . ILE 10 10 25645 1 . ARG 11 11 25645 1 . HIS 12 12 25645 1 . THR 13 13 25645 1 . ALA 14 14 25645 1 . ASP 15 15 25645 1 . ARG 16 16 25645 1 . TRP 17 17 25645 1 . ARG 18 18 25645 1 . VAL 19 19 25645 1 . SER 20 20 25645 1 . LEU 21 21 25645 1 . ASP 22 22 25645 1 . VAL 23 23 25645 1 . ASN 24 24 25645 1 . HIS 25 25 25645 1 . PHE 26 26 25645 1 . ALA 27 27 25645 1 . PRO 28 28 25645 1 . ASP 29 29 25645 1 . GLU 30 30 25645 1 . LEU 31 31 25645 1 . THR 32 32 25645 1 . VAL 33 33 25645 1 . LYS 34 34 25645 1 . THR 35 35 25645 1 . LYS 36 36 25645 1 . ASP 37 37 25645 1 . GLY 38 38 25645 1 . VAL 39 39 25645 1 . VAL 40 40 25645 1 . GLU 41 41 25645 1 . ILE 42 42 25645 1 . THR 43 43 25645 1 . GLY 44 44 25645 1 . LYS 45 45 25645 1 . HIS 46 46 25645 1 . GLU 47 47 25645 1 . GLU 48 48 25645 1 . ARG 49 49 25645 1 . GLN 50 50 25645 1 . ASP 51 51 25645 1 . GLU 52 52 25645 1 . HIS 53 53 25645 1 . GLY 54 54 25645 1 . TYR 55 55 25645 1 . ILE 56 56 25645 1 . SER 57 57 25645 1 . ARG 58 58 25645 1 . CYS 59 59 25645 1 . PHE 60 60 25645 1 . THR 61 61 25645 1 . ARG 62 62 25645 1 . LYS 63 63 25645 1 . TYR 64 64 25645 1 . THR 65 65 25645 1 . LEU 66 66 25645 1 . PRO 67 67 25645 1 . PRO 68 68 25645 1 . GLY 69 69 25645 1 . VAL 70 70 25645 1 . ASP 71 71 25645 1 . PRO 72 72 25645 1 . THR 73 73 25645 1 . GLN 74 74 25645 1 . VAL 75 75 25645 1 . SER 76 76 25645 1 . SER 77 77 25645 1 . SER 78 78 25645 1 . LEU 79 79 25645 1 . SER 80 80 25645 1 . PRO 81 81 25645 1 . GLU 82 82 25645 1 . GLY 83 83 25645 1 . THR 84 84 25645 1 . LEU 85 85 25645 1 . THR 86 86 25645 1 . VAL 87 87 25645 1 . GLU 88 88 25645 1 . ALA 89 89 25645 1 . PRO 90 90 25645 1 . MET 91 91 25645 1 . PRO 92 92 25645 1 . LYS 93 93 25645 1 . LEU 94 94 25645 1 . ALA 95 95 25645 1 . THR 96 96 25645 1 . GLN 97 97 25645 1 . SER 98 98 25645 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 25645 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25645 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 25645 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET24a . . . 25645 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25645 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 . . 1.0 . . mM . . . . 25645 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25645 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25645 1 4 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 25645 1 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25645 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25645 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25645 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25645 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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; U-80% 2H]' . . 1 $entity . . 1.0 . . mM . . . . 25645 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25645 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25645 2 4 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 25645 2 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25645 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25645 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25645 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25645 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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; U-50% 2H]' . . 1 $entity . . 1.0 . . mM . . . . 25645 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25645 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25645 3 4 PMSF 'natural abundance' . . . . . . 1 . . mM . . . . 25645 3 5 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 25645 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25645 3 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25645 3 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 25645 _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' 100 . mM 25645 1 pH 7.5 . pH 25645 1 pressure 1 . atm 25645 1 temperature 295 . K 25645 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25645 _Sample_condition_list.ID 2 _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' 100 . mM 25645 2 pH 7.5 . pH 25645 2 pressure 1 . atm 25645 2 temperature 310 . K 25645 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25645 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25645 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25645 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 25645 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 25645 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25645 2 'data analysis' 25645 2 'peak picking' 25645 2 stop_ save_ save_CS-Rosetta _Software.Sf_category software _Software.Sf_framecode CS-Rosetta _Software.Entry_ID 25645 _Software.ID 3 _Software.Name CS-Rosetta _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 25645 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25645 3 stop_ save_ save_CcpNMr _Software.Sf_category software _Software.Sf_framecode CcpNMr _Software.Entry_ID 25645 _Software.ID 4 _Software.Name CcpNMr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25645 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25645 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25645 _Software.ID 5 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25645 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25645 5 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 25645 _Software.ID 6 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 25645 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 25645 6 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 25645 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25645 _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_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25645 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25645 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_5 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_5 _NMR_spectrometer.Entry_ID 25645 _NMR_spectrometer.ID 5 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25645 _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 Varian INOVA . 900 . . . 25645 1 2 spectrometer_2 Bruker Avance . 600 . . . 25645 1 3 spectrometer_3 Bruker Avance . 500 . . . 25645 1 4 spectrometer_4 Varian INOVA . 600 . . . 25645 1 5 spectrometer_5 Varian INOVA . 800 . . . 25645 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 25645 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25645 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25645 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25645 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25645 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 25645 1 6 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25645 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25645 1 8 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25645 1 9 '3D H(CCO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25645 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 25645 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 5 $spectrometer_5 . . . . . . . . . . . . . . . . 25645 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 25645 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . 25645 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 25645 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' . . . . 25645 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 25645 _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' . . . 25645 1 4 '3D HNCACB' . . . 25645 1 5 '3D HBHA(CO)NH' . . . 25645 1 9 '3D H(CCO)NH' . . . 25645 1 10 '3D HCCH-TOCSY' . . . 25645 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 2 $NMRView . . 25645 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 2 2 GLN CA C 13 55.0360 0.5 . 1 . . . A 80 GLN CA . 25645 1 2 . 1 1 2 2 GLN CB C 13 28.3130 0.5 . 1 . . . A 80 GLN CB . 25645 1 3 . 1 1 3 3 LEU H H 1 8.5630 0.01 . 1 . . . A 81 LEU H . 25645 1 4 . 1 1 3 3 LEU CB C 13 41.2120 0.5 . 1 . . . A 81 LEU CB . 25645 1 5 . 1 1 3 3 LEU N N 15 125.1260 0.5 . 1 . . . A 81 LEU N . 25645 1 6 . 1 1 6 6 GLY HA2 H 1 3.8420 0.01 . 2 . . . A 84 GLY HA2 . 25645 1 7 . 1 1 6 6 GLY CA C 13 44.8060 0.5 . 1 . . . A 84 GLY CA . 25645 1 8 . 1 1 7 7 VAL H H 1 7.9750 0.01 . 1 . . . A 85 VAL H . 25645 1 9 . 1 1 7 7 VAL CA C 13 62.1820 0.5 . 1 . . . A 85 VAL CA . 25645 1 10 . 1 1 7 7 VAL CB C 13 31.7660 0.5 . 1 . . . A 85 VAL CB . 25645 1 11 . 1 1 7 7 VAL N N 15 120.0100 0.5 . 1 . . . A 85 VAL N . 25645 1 12 . 1 1 8 8 SER HB2 H 1 3.6750 0.01 . 2 . . . A 86 SER HB2 . 25645 1 13 . 1 1 8 8 SER CA C 13 57.1280 0.5 . 1 . . . A 86 SER CA . 25645 1 14 . 1 1 8 8 SER CB C 13 63.8860 0.5 . 1 . . . A 86 SER CB . 25645 1 15 . 1 1 9 9 GLU CA C 13 55.7020 0.5 . 1 . . . A 87 GLU CA . 25645 1 16 . 1 1 9 9 GLU N N 15 124.7640 0.5 . 1 . . . A 87 GLU N . 25645 1 17 . 1 1 10 10 ILE CA C 13 59.9090 0.5 . 1 . . . A 88 ILE CA . 25645 1 18 . 1 1 10 10 ILE CB C 13 35.9090 0.5 . 1 . . . A 88 ILE CB . 25645 1 19 . 1 1 11 11 ARG H H 1 8.2310 0.01 . 1 . . . A 89 ARG H . 25645 1 20 . 1 1 11 11 ARG CA C 13 54.0240 0.5 . 1 . . . A 89 ARG CA . 25645 1 21 . 1 1 11 11 ARG CB C 13 30.2850 0.5 . 1 . . . A 89 ARG CB . 25645 1 22 . 1 1 11 11 ARG N N 15 126.8000 0.5 . 1 . . . A 89 ARG N . 25645 1 23 . 1 1 15 15 ASP HA H 1 4.7450 0.01 . 1 . . . A 93 ASP HA . 25645 1 24 . 1 1 15 15 ASP HB2 H 1 2.6760 0.01 . 2 . . . A 93 ASP HB2 . 25645 1 25 . 1 1 15 15 ASP CA C 13 53.5410 0.5 . 1 . . . A 93 ASP CA . 25645 1 26 . 1 1 15 15 ASP CB C 13 41.3350 0.5 . 1 . . . A 93 ASP CB . 25645 1 27 . 1 1 16 16 ARG H H 1 7.8110 0.01 . 1 . . . A 94 ARG H . 25645 1 28 . 1 1 16 16 ARG HA H 1 4.8230 0.01 . 1 . . . A 94 ARG HA . 25645 1 29 . 1 1 16 16 ARG HG2 H 1 1.5610 0.01 . 2 . . . A 94 ARG HG2 . 25645 1 30 . 1 1 16 16 ARG HD2 H 1 3.0850 0.01 . 2 . . . A 94 ARG HD2 . 25645 1 31 . 1 1 16 16 ARG CA C 13 54.9820 0.5 . 1 . . . A 94 ARG CA . 25645 1 32 . 1 1 16 16 ARG CB C 13 32.3870 0.5 . 1 . . . A 94 ARG CB . 25645 1 33 . 1 1 16 16 ARG N N 15 121.9100 0.5 . 1 . . . A 94 ARG N . 25645 1 34 . 1 1 17 17 TRP H H 1 9.0670 0.01 . 1 . . . A 95 TRP H . 25645 1 35 . 1 1 17 17 TRP HE1 H 1 10.0130 0.01 . 1 . . . A 95 TRP HE1 . 25645 1 36 . 1 1 17 17 TRP CA C 13 55.7310 0.5 . 1 . . . A 95 TRP CA . 25645 1 37 . 1 1 17 17 TRP CB C 13 29.3710 0.5 . 1 . . . A 95 TRP CB . 25645 1 38 . 1 1 17 17 TRP N N 15 129.1340 0.5 . 1 . . . A 95 TRP N . 25645 1 39 . 1 1 17 17 TRP NE1 N 15 128.2700 0.5 . 1 . . . A 95 TRP NE1 . 25645 1 40 . 1 1 18 18 ARG HA H 1 5.0220 0.01 . 1 . . . A 96 ARG HA . 25645 1 41 . 1 1 18 18 ARG HB2 H 1 1.3820 0.01 . 2 . . . A 96 ARG HB2 . 25645 1 42 . 1 1 18 18 ARG HG2 H 1 1.1120 0.01 . 2 . . . A 96 ARG HG2 . 25645 1 43 . 1 1 18 18 ARG HD2 H 1 2.9100 0.01 . 2 . . . A 96 ARG HD2 . 25645 1 44 . 1 1 18 18 ARG CA C 13 55.2520 0.5 . 1 . . . A 96 ARG CA . 25645 1 45 . 1 1 18 18 ARG CB C 13 32.4550 0.5 . 1 . . . A 96 ARG CB . 25645 1 46 . 1 1 19 19 VAL H H 1 8.3160 0.01 . 1 . . . A 97 VAL H . 25645 1 47 . 1 1 19 19 VAL HA H 1 4.4740 0.01 . 1 . . . A 97 VAL HA . 25645 1 48 . 1 1 19 19 VAL HB H 1 1.3350 0.01 . 1 . . . A 97 VAL HB . 25645 1 49 . 1 1 19 19 VAL HG11 H 1 -0.1030 0.01 . 2 . . . A 97 VAL HG11 . 25645 1 50 . 1 1 19 19 VAL HG12 H 1 -0.1030 0.01 . 2 . . . A 97 VAL HG12 . 25645 1 51 . 1 1 19 19 VAL HG13 H 1 -0.1030 0.01 . 2 . . . A 97 VAL HG13 . 25645 1 52 . 1 1 19 19 VAL HG21 H 1 -0.1030 0.01 . 2 . . . A 97 VAL HG21 . 25645 1 53 . 1 1 19 19 VAL HG22 H 1 -0.1030 0.01 . 2 . . . A 97 VAL HG22 . 25645 1 54 . 1 1 19 19 VAL HG23 H 1 -0.1030 0.01 . 2 . . . A 97 VAL HG23 . 25645 1 55 . 1 1 19 19 VAL CA C 13 58.2080 0.5 . 1 . . . A 97 VAL CA . 25645 1 56 . 1 1 19 19 VAL CB C 13 34.1140 0.5 . 1 . . . A 97 VAL CB . 25645 1 57 . 1 1 19 19 VAL N N 15 119.9240 0.5 . 1 . . . A 97 VAL N . 25645 1 58 . 1 1 20 20 SER HB2 H 1 3.5230 0.01 . 2 . . . A 98 SER HB2 . 25645 1 59 . 1 1 20 20 SER CA C 13 56.8510 0.5 . 1 . . . A 98 SER CA . 25645 1 60 . 1 1 20 20 SER CB C 13 66.2910 0.5 . 1 . . . A 98 SER CB . 25645 1 61 . 1 1 20 20 SER N N 15 116.4750 0.5 . 1 . . . A 98 SER N . 25645 1 62 . 1 1 21 21 LEU H H 1 9.1610 0.01 . 1 . . . A 99 LEU H . 25645 1 63 . 1 1 21 21 LEU CA C 13 53.5600 0.5 . 1 . . . A 99 LEU CA . 25645 1 64 . 1 1 21 21 LEU CB C 13 44.3940 0.5 . 1 . . . A 99 LEU CB . 25645 1 65 . 1 1 21 21 LEU N N 15 122.8700 0.5 . 1 . . . A 99 LEU N . 25645 1 66 . 1 1 22 22 ASP HB2 H 1 2.8270 0.01 . 2 . . . A 100 ASP HB2 . 25645 1 67 . 1 1 22 22 ASP CA C 13 53.7660 0.5 . 1 . . . A 100 ASP CA . 25645 1 68 . 1 1 22 22 ASP CB C 13 39.8560 0.5 . 1 . . . A 100 ASP CB . 25645 1 69 . 1 1 23 23 VAL H H 1 8.4840 0.01 . 1 . . . A 101 VAL H . 25645 1 70 . 1 1 23 23 VAL CA C 13 58.7280 0.5 . 1 . . . A 101 VAL CA . 25645 1 71 . 1 1 23 23 VAL CB C 13 30.0100 0.5 . 1 . . . A 101 VAL CB . 25645 1 72 . 1 1 23 23 VAL N N 15 121.6120 0.5 . 1 . . . A 101 VAL N . 25645 1 73 . 1 1 24 24 ASN H H 1 8.0100 0.01 . 1 . . . A 102 ASN H . 25645 1 74 . 1 1 24 24 ASN HB2 H 1 2.7850 0.01 . 2 . . . A 102 ASN HB2 . 25645 1 75 . 1 1 24 24 ASN HD21 H 1 6.3010 0.01 . 2 . . . A 102 ASN HD21 . 25645 1 76 . 1 1 24 24 ASN HD22 H 1 8.0290 0.01 . 2 . . . A 102 ASN HD22 . 25645 1 77 . 1 1 24 24 ASN CA C 13 56.5180 0.5 . 1 . . . A 102 ASN CA . 25645 1 78 . 1 1 24 24 ASN CB C 13 38.4880 0.5 . 1 . . . A 102 ASN CB . 25645 1 79 . 1 1 24 24 ASN N N 15 118.9970 0.5 . 1 . . . A 102 ASN N . 25645 1 80 . 1 1 24 24 ASN ND2 N 15 115.0170 0.5 . 1 . . . A 102 ASN ND2 . 25645 1 81 . 1 1 25 25 HIS H H 1 7.8170 0.01 . 1 . . . A 103 HIS H . 25645 1 82 . 1 1 25 25 HIS HA H 1 4.2900 0.01 . 1 . . . A 103 HIS HA . 25645 1 83 . 1 1 25 25 HIS CA C 13 57.3860 0.5 . 1 . . . A 103 HIS CA . 25645 1 84 . 1 1 25 25 HIS CB C 13 29.6390 0.5 . 1 . . . A 103 HIS CB . 25645 1 85 . 1 1 25 25 HIS N N 15 114.1230 0.5 . 1 . . . A 103 HIS N . 25645 1 86 . 1 1 26 26 PHE H H 1 8.3150 0.01 . 1 . . . A 104 PHE H . 25645 1 87 . 1 1 26 26 PHE CA C 13 57.4110 0.5 . 1 . . . A 104 PHE CA . 25645 1 88 . 1 1 26 26 PHE CB C 13 40.1200 0.5 . 1 . . . A 104 PHE CB . 25645 1 89 . 1 1 26 26 PHE N N 15 117.4520 0.5 . 1 . . . A 104 PHE N . 25645 1 90 . 1 1 27 27 ALA H H 1 9.2900 0.01 . 1 . . . A 105 ALA H . 25645 1 91 . 1 1 27 27 ALA CA C 13 49.3830 0.5 . 1 . . . A 105 ALA CA . 25645 1 92 . 1 1 27 27 ALA CB C 13 17.2520 0.5 . 1 . . . A 105 ALA CB . 25645 1 93 . 1 1 27 27 ALA N N 15 126.8200 0.5 . 1 . . . A 105 ALA N . 25645 1 94 . 1 1 28 28 PRO CA C 13 65.9040 0.5 . 1 . . . A 106 PRO CA . 25645 1 95 . 1 1 28 28 PRO CB C 13 30.4450 0.5 . 1 . . . A 106 PRO CB . 25645 1 96 . 1 1 29 29 ASP H H 1 8.1220 0.01 . 1 . . . A 107 ASP H . 25645 1 97 . 1 1 29 29 ASP HB2 H 1 2.7770 0.01 . 2 . . . A 107 ASP HB2 . 25645 1 98 . 1 1 29 29 ASP CA C 13 53.8490 0.5 . 1 . . . A 107 ASP CA . 25645 1 99 . 1 1 29 29 ASP CB C 13 38.9930 0.5 . 1 . . . A 107 ASP CB . 25645 1 100 . 1 1 29 29 ASP N N 15 110.2500 0.5 . 1 . . . A 107 ASP N . 25645 1 101 . 1 1 30 30 GLU H H 1 8.1640 0.01 . 1 . . . A 108 GLU H . 25645 1 102 . 1 1 30 30 GLU CA C 13 55.5840 0.5 . 1 . . . A 108 GLU CA . 25645 1 103 . 1 1 30 30 GLU CB C 13 28.8380 0.5 . 1 . . . A 108 GLU CB . 25645 1 104 . 1 1 30 30 GLU N N 15 120.2540 0.5 . 1 . . . A 108 GLU N . 25645 1 105 . 1 1 31 31 LEU H H 1 7.1130 0.01 . 1 . . . A 109 LEU H . 25645 1 106 . 1 1 31 31 LEU HB2 H 1 1.7910 0.01 . 2 . . . A 109 LEU HB2 . 25645 1 107 . 1 1 31 31 LEU CA C 13 52.7170 0.5 . 1 . . . A 109 LEU CA . 25645 1 108 . 1 1 31 31 LEU CB C 13 45.4190 0.5 . 1 . . . A 109 LEU CB . 25645 1 109 . 1 1 31 31 LEU N N 15 120.1350 0.5 . 1 . . . A 109 LEU N . 25645 1 110 . 1 1 32 32 THR HB H 1 3.9570 0.01 . 1 . . . A 110 THR HB . 25645 1 111 . 1 1 32 32 THR HG21 H 1 1.1000 0.01 . 1 . . . A 110 THR HG21 . 25645 1 112 . 1 1 32 32 THR HG22 H 1 1.1000 0.01 . 1 . . . A 110 THR HG22 . 25645 1 113 . 1 1 32 32 THR HG23 H 1 1.1000 0.01 . 1 . . . A 110 THR HG23 . 25645 1 114 . 1 1 32 32 THR CA C 13 60.1480 0.5 . 1 . . . A 110 THR CA . 25645 1 115 . 1 1 32 32 THR CB C 13 71.2030 0.5 . 1 . . . A 110 THR CB . 25645 1 116 . 1 1 32 32 THR N N 15 115.5080 0.5 . 1 . . . A 110 THR N . 25645 1 117 . 1 1 33 33 VAL H H 1 8.4480 0.01 . 1 . . . A 111 VAL H . 25645 1 118 . 1 1 33 33 VAL HA H 1 4.8240 0.01 . 1 . . . A 111 VAL HA . 25645 1 119 . 1 1 33 33 VAL HB H 1 1.9670 0.01 . 1 . . . A 111 VAL HB . 25645 1 120 . 1 1 33 33 VAL HG11 H 1 0.8660 0.01 . 2 . . . A 111 VAL HG11 . 25645 1 121 . 1 1 33 33 VAL HG12 H 1 0.8660 0.01 . 2 . . . A 111 VAL HG12 . 25645 1 122 . 1 1 33 33 VAL HG13 H 1 0.8660 0.01 . 2 . . . A 111 VAL HG13 . 25645 1 123 . 1 1 33 33 VAL HG21 H 1 0.8660 0.01 . 2 . . . A 111 VAL HG21 . 25645 1 124 . 1 1 33 33 VAL HG22 H 1 0.8660 0.01 . 2 . . . A 111 VAL HG22 . 25645 1 125 . 1 1 33 33 VAL HG23 H 1 0.8660 0.01 . 2 . . . A 111 VAL HG23 . 25645 1 126 . 1 1 33 33 VAL CA C 13 61.0690 0.5 . 1 . . . A 111 VAL CA . 25645 1 127 . 1 1 33 33 VAL CB C 13 32.6130 0.5 . 1 . . . A 111 VAL CB . 25645 1 128 . 1 1 33 33 VAL N N 15 124.2710 0.5 . 1 . . . A 111 VAL N . 25645 1 129 . 1 1 34 34 LYS H H 1 9.0600 0.01 . 1 . . . A 112 LYS H . 25645 1 130 . 1 1 34 34 LYS HB2 H 1 1.7280 0.01 . 2 . . . A 112 LYS HB2 . 25645 1 131 . 1 1 34 34 LYS CA C 13 54.4060 0.5 . 1 . . . A 112 LYS CA . 25645 1 132 . 1 1 34 34 LYS CB C 13 35.3420 0.5 . 1 . . . A 112 LYS CB . 25645 1 133 . 1 1 34 34 LYS N N 15 127.6840 0.5 . 1 . . . A 112 LYS N . 25645 1 134 . 1 1 35 35 THR H H 1 8.5360 0.01 . 1 . . . A 113 THR H . 25645 1 135 . 1 1 35 35 THR HB H 1 3.9570 0.01 . 1 . . . A 113 THR HB . 25645 1 136 . 1 1 35 35 THR HG21 H 1 1.0610 0.01 . 1 . . . A 113 THR HG21 . 25645 1 137 . 1 1 35 35 THR HG22 H 1 1.0610 0.01 . 1 . . . A 113 THR HG22 . 25645 1 138 . 1 1 35 35 THR HG23 H 1 1.0610 0.01 . 1 . . . A 113 THR HG23 . 25645 1 139 . 1 1 35 35 THR CA C 13 60.4870 0.5 . 1 . . . A 113 THR CA . 25645 1 140 . 1 1 35 35 THR CB C 13 68.9920 0.5 . 1 . . . A 113 THR CB . 25645 1 141 . 1 1 35 35 THR N N 15 118.3830 0.5 . 1 . . . A 113 THR N . 25645 1 142 . 1 1 36 36 LYS H H 1 8.6500 0.01 . 1 . . . A 114 LYS H . 25645 1 143 . 1 1 36 36 LYS CA C 13 55.4810 0.5 . 1 . . . A 114 LYS CA . 25645 1 144 . 1 1 36 36 LYS CB C 13 33.6860 0.5 . 1 . . . A 114 LYS CB . 25645 1 145 . 1 1 36 36 LYS N N 15 125.3540 0.5 . 1 . . . A 114 LYS N . 25645 1 146 . 1 1 37 37 ASP H H 1 9.0180 0.01 . 1 . . . A 115 ASP H . 25645 1 147 . 1 1 37 37 ASP HA H 1 4.3730 0.01 . 1 . . . A 115 ASP HA . 25645 1 148 . 1 1 37 37 ASP HB2 H 1 2.8290 0.01 . 2 . . . A 115 ASP HB2 . 25645 1 149 . 1 1 37 37 ASP CA C 13 55.4850 0.5 . 1 . . . A 115 ASP CA . 25645 1 150 . 1 1 37 37 ASP CB C 13 39.1760 0.5 . 1 . . . A 115 ASP CB . 25645 1 151 . 1 1 37 37 ASP N N 15 124.3730 0.5 . 1 . . . A 115 ASP N . 25645 1 152 . 1 1 38 38 GLY H H 1 8.6770 0.01 . 1 . . . A 116 GLY H . 25645 1 153 . 1 1 38 38 GLY HA2 H 1 4.1110 0.01 . 2 . . . A 116 GLY HA2 . 25645 1 154 . 1 1 38 38 GLY CA C 13 45.3430 0.5 . 1 . . . A 116 GLY CA . 25645 1 155 . 1 1 38 38 GLY N N 15 105.2650 0.5 . 1 . . . A 116 GLY N . 25645 1 156 . 1 1 39 39 VAL H H 1 7.7900 0.01 . 1 . . . A 117 VAL H . 25645 1 157 . 1 1 39 39 VAL HA H 1 5.0080 0.01 . 1 . . . A 117 VAL HA . 25645 1 158 . 1 1 39 39 VAL HB H 1 2.0480 0.01 . 1 . . . A 117 VAL HB . 25645 1 159 . 1 1 39 39 VAL HG11 H 1 0.8710 0.01 . 2 . . . A 117 VAL HG11 . 25645 1 160 . 1 1 39 39 VAL HG12 H 1 0.8710 0.01 . 2 . . . A 117 VAL HG12 . 25645 1 161 . 1 1 39 39 VAL HG13 H 1 0.8710 0.01 . 2 . . . A 117 VAL HG13 . 25645 1 162 . 1 1 39 39 VAL HG21 H 1 0.8710 0.01 . 2 . . . A 117 VAL HG21 . 25645 1 163 . 1 1 39 39 VAL HG22 H 1 0.8710 0.01 . 2 . . . A 117 VAL HG22 . 25645 1 164 . 1 1 39 39 VAL HG23 H 1 0.8710 0.01 . 2 . . . A 117 VAL HG23 . 25645 1 165 . 1 1 39 39 VAL CA C 13 59.8340 0.5 . 1 . . . A 117 VAL CA . 25645 1 166 . 1 1 39 39 VAL CB C 13 34.8000 0.5 . 1 . . . A 117 VAL CB . 25645 1 167 . 1 1 39 39 VAL N N 15 120.1740 0.5 . 1 . . . A 117 VAL N . 25645 1 168 . 1 1 40 40 VAL HA H 1 4.6760 0.01 . 1 . . . A 118 VAL HA . 25645 1 169 . 1 1 40 40 VAL HB H 1 2.1410 0.01 . 1 . . . A 118 VAL HB . 25645 1 170 . 1 1 40 40 VAL HG11 H 1 1.0060 0.01 . 2 . . . A 118 VAL HG11 . 25645 1 171 . 1 1 40 40 VAL HG12 H 1 1.0060 0.01 . 2 . . . A 118 VAL HG12 . 25645 1 172 . 1 1 40 40 VAL HG13 H 1 1.0060 0.01 . 2 . . . A 118 VAL HG13 . 25645 1 173 . 1 1 40 40 VAL HG21 H 1 1.0060 0.01 . 2 . . . A 118 VAL HG21 . 25645 1 174 . 1 1 40 40 VAL HG22 H 1 1.0060 0.01 . 2 . . . A 118 VAL HG22 . 25645 1 175 . 1 1 40 40 VAL HG23 H 1 1.0060 0.01 . 2 . . . A 118 VAL HG23 . 25645 1 176 . 1 1 40 40 VAL CA C 13 60.3490 0.5 . 1 . . . A 118 VAL CA . 25645 1 177 . 1 1 40 40 VAL CB C 13 32.6020 0.5 . 1 . . . A 118 VAL CB . 25645 1 178 . 1 1 40 40 VAL N N 15 125.3490 0.5 . 1 . . . A 118 VAL N . 25645 1 179 . 1 1 41 41 GLU H H 1 9.4170 0.01 . 1 . . . A 119 GLU H . 25645 1 180 . 1 1 41 41 GLU HG2 H 1 1.8320 0.01 . 2 . . . A 119 GLU HG2 . 25645 1 181 . 1 1 41 41 GLU CA C 13 53.8830 0.5 . 1 . . . A 119 GLU CA . 25645 1 182 . 1 1 41 41 GLU CB C 13 32.0660 0.5 . 1 . . . A 119 GLU CB . 25645 1 183 . 1 1 41 41 GLU N N 15 128.9220 0.5 . 1 . . . A 119 GLU N . 25645 1 184 . 1 1 42 42 ILE H H 1 9.6160 0.01 . 1 . . . A 120 ILE H . 25645 1 185 . 1 1 42 42 ILE CA C 13 59.6810 0.5 . 1 . . . A 120 ILE CA . 25645 1 186 . 1 1 42 42 ILE CB C 13 40.0420 0.5 . 1 . . . A 120 ILE CB . 25645 1 187 . 1 1 42 42 ILE N N 15 129.5830 0.5 . 1 . . . A 120 ILE N . 25645 1 188 . 1 1 43 43 THR H H 1 8.6860 0.01 . 1 . . . A 121 THR H . 25645 1 189 . 1 1 43 43 THR CA C 13 59.9500 0.5 . 1 . . . A 121 THR CA . 25645 1 190 . 1 1 43 43 THR CB C 13 70.9430 0.5 . 1 . . . A 121 THR CB . 25645 1 191 . 1 1 43 43 THR N N 15 121.9550 0.5 . 1 . . . A 121 THR N . 25645 1 192 . 1 1 44 44 GLY H H 1 6.9610 0.01 . 1 . . . A 122 GLY H . 25645 1 193 . 1 1 44 44 GLY CA C 13 43.3460 0.5 . 1 . . . A 122 GLY CA . 25645 1 194 . 1 1 44 44 GLY N N 15 111.8090 0.5 . 1 . . . A 122 GLY N . 25645 1 195 . 1 1 45 45 LYS H H 1 8.0410 0.01 . 1 . . . A 123 LYS H . 25645 1 196 . 1 1 45 45 LYS CA C 13 56.0150 0.5 . 1 . . . A 123 LYS CA . 25645 1 197 . 1 1 45 45 LYS CB C 13 33.7480 0.5 . 1 . . . A 123 LYS CB . 25645 1 198 . 1 1 45 45 LYS N N 15 122.8170 0.5 . 1 . . . A 123 LYS N . 25645 1 199 . 1 1 46 46 HIS H H 1 9.0900 0.01 . 1 . . . A 124 HIS H . 25645 1 200 . 1 1 46 46 HIS CA C 13 53.5250 0.5 . 1 . . . A 124 HIS CA . 25645 1 201 . 1 1 46 46 HIS CB C 13 32.2050 0.5 . 1 . . . A 124 HIS CB . 25645 1 202 . 1 1 46 46 HIS N N 15 122.3300 0.5 . 1 . . . A 124 HIS N . 25645 1 203 . 1 1 47 47 GLU HA H 1 4.4180 0.01 . 1 . . . A 125 GLU HA . 25645 1 204 . 1 1 47 47 GLU HB2 H 1 1.9830 0.01 . 2 . . . A 125 GLU HB2 . 25645 1 205 . 1 1 47 47 GLU HG2 H 1 2.3830 0.01 . 2 . . . A 125 GLU HG2 . 25645 1 206 . 1 1 47 47 GLU CA C 13 54.3770 0.5 . 1 . . . A 125 GLU CA . 25645 1 207 . 1 1 47 47 GLU CB C 13 29.3040 0.5 . 1 . . . A 125 GLU CB . 25645 1 208 . 1 1 47 47 GLU N N 15 122.8170 0.5 . 1 . . . A 125 GLU N . 25645 1 209 . 1 1 48 48 GLU H H 1 8.8000 0.01 . 1 . . . A 126 GLU H . 25645 1 210 . 1 1 48 48 GLU HA H 1 4.1550 0.01 . 1 . . . A 126 GLU HA . 25645 1 211 . 1 1 48 48 GLU CA C 13 57.8150 0.5 . 1 . . . A 126 GLU CA . 25645 1 212 . 1 1 48 48 GLU CB C 13 29.3730 0.5 . 1 . . . A 126 GLU CB . 25645 1 213 . 1 1 48 48 GLU N N 15 118.4100 0.5 . 1 . . . A 126 GLU N . 25645 1 214 . 1 1 49 49 ARG H H 1 8.9210 0.01 . 1 . . . A 127 ARG H . 25645 1 215 . 1 1 49 49 ARG HA H 1 4.8800 0.01 . 1 . . . A 127 ARG HA . 25645 1 216 . 1 1 49 49 ARG HB2 H 1 2.0020 0.01 . 2 . . . A 127 ARG HB2 . 25645 1 217 . 1 1 49 49 ARG HG2 H 1 1.5830 0.01 . 2 . . . A 127 ARG HG2 . 25645 1 218 . 1 1 49 49 ARG HD2 H 1 2.9240 0.01 . 2 . . . A 127 ARG HD2 . 25645 1 219 . 1 1 49 49 ARG CA C 13 53.5440 0.5 . 1 . . . A 127 ARG CA . 25645 1 220 . 1 1 49 49 ARG CB C 13 32.3790 0.5 . 1 . . . A 127 ARG CB . 25645 1 221 . 1 1 49 49 ARG N N 15 124.8670 0.5 . 1 . . . A 127 ARG N . 25645 1 222 . 1 1 50 50 GLN H H 1 8.7580 0.01 . 1 . . . A 128 GLN H . 25645 1 223 . 1 1 50 50 GLN HA H 1 4.5030 0.01 . 1 . . . A 128 GLN HA . 25645 1 224 . 1 1 50 50 GLN HB2 H 1 1.8940 0.01 . 2 . . . A 128 GLN HB2 . 25645 1 225 . 1 1 50 50 GLN HG2 H 1 2.1100 0.01 . 2 . . . A 128 GLN HG2 . 25645 1 226 . 1 1 50 50 GLN HE21 H 1 6.7450 0.01 . 2 . . . A 128 GLN HE21 . 25645 1 227 . 1 1 50 50 GLN HE22 H 1 7.4590 0.01 . 2 . . . A 128 GLN HE22 . 25645 1 228 . 1 1 50 50 GLN CA C 13 55.1750 0.5 . 1 . . . A 128 GLN CA . 25645 1 229 . 1 1 50 50 GLN CB C 13 28.9330 0.5 . 1 . . . A 128 GLN CB . 25645 1 230 . 1 1 50 50 GLN CG C 13 31.9890 0.5 . 1 . . . A 128 GLN CG . 25645 1 231 . 1 1 50 50 GLN N N 15 122.8830 0.5 . 1 . . . A 128 GLN N . 25645 1 232 . 1 1 50 50 GLN NE2 N 15 113.0880 0.5 . 1 . . . A 128 GLN NE2 . 25645 1 233 . 1 1 51 51 ASP H H 1 8.8920 0.01 . 1 . . . A 129 ASP H . 25645 1 234 . 1 1 51 51 ASP CA C 13 51.6550 0.5 . 1 . . . A 129 ASP CA . 25645 1 235 . 1 1 51 51 ASP CB C 13 41.1550 0.5 . 1 . . . A 129 ASP CB . 25645 1 236 . 1 1 51 51 ASP N N 15 128.1710 0.5 . 1 . . . A 129 ASP N . 25645 1 237 . 1 1 52 52 GLU H H 1 8.7990 0.01 . 1 . . . A 130 GLU H . 25645 1 238 . 1 1 52 52 GLU HA H 1 3.9470 0.01 . 1 . . . A 130 GLU HA . 25645 1 239 . 1 1 52 52 GLU HB2 H 1 1.6720 0.01 . 2 . . . A 130 GLU HB2 . 25645 1 240 . 1 1 52 52 GLU HG2 H 1 1.8790 0.01 . 2 . . . A 130 GLU HG2 . 25645 1 241 . 1 1 52 52 GLU CA C 13 58.2010 0.5 . 1 . . . A 130 GLU CA . 25645 1 242 . 1 1 52 52 GLU CB C 13 28.0130 0.5 . 1 . . . A 130 GLU CB . 25645 1 243 . 1 1 52 52 GLU N N 15 114.8220 0.5 . 1 . . . A 130 GLU N . 25645 1 244 . 1 1 53 53 HIS H H 1 7.7940 0.01 . 1 . . . A 131 HIS H . 25645 1 245 . 1 1 53 53 HIS HA H 1 4.9800 0.01 . 1 . . . A 131 HIS HA . 25645 1 246 . 1 1 53 53 HIS HB2 H 1 3.4220 0.01 . 2 . . . A 131 HIS HB2 . 25645 1 247 . 1 1 53 53 HIS CA C 13 55.3770 0.5 . 1 . . . A 131 HIS CA . 25645 1 248 . 1 1 53 53 HIS CB C 13 32.3000 0.5 . 1 . . . A 131 HIS CB . 25645 1 249 . 1 1 53 53 HIS N N 15 115.1450 0.5 . 1 . . . A 131 HIS N . 25645 1 250 . 1 1 54 54 GLY H H 1 7.5160 0.01 . 1 . . . A 132 GLY H . 25645 1 251 . 1 1 54 54 GLY HA2 H 1 4.6410 0.01 . 2 . . . A 132 GLY HA2 . 25645 1 252 . 1 1 54 54 GLY CA C 13 45.7500 0.5 . 1 . . . A 132 GLY CA . 25645 1 253 . 1 1 54 54 GLY N N 15 108.8390 0.5 . 1 . . . A 132 GLY N . 25645 1 254 . 1 1 55 55 TYR H H 1 8.3550 0.01 . 1 . . . A 133 TYR H . 25645 1 255 . 1 1 55 55 TYR CA C 13 56.0720 0.5 . 1 . . . A 133 TYR CA . 25645 1 256 . 1 1 55 55 TYR CB C 13 41.3400 0.5 . 1 . . . A 133 TYR CB . 25645 1 257 . 1 1 55 55 TYR N N 15 122.0320 0.5 . 1 . . . A 133 TYR N . 25645 1 258 . 1 1 56 56 ILE H H 1 8.9490 0.01 . 1 . . . A 134 ILE H . 25645 1 259 . 1 1 56 56 ILE HB H 1 1.7230 0.01 . 1 . . . A 134 ILE HB . 25645 1 260 . 1 1 56 56 ILE HD11 H 1 0.9820 0.01 . 1 . . . A 134 ILE HD11 . 25645 1 261 . 1 1 56 56 ILE HD12 H 1 0.9820 0.01 . 1 . . . A 134 ILE HD12 . 25645 1 262 . 1 1 56 56 ILE HD13 H 1 0.9820 0.01 . 1 . . . A 134 ILE HD13 . 25645 1 263 . 1 1 56 56 ILE CA C 13 57.6300 0.5 . 1 . . . A 134 ILE CA . 25645 1 264 . 1 1 56 56 ILE CB C 13 41.5270 0.5 . 1 . . . A 134 ILE CB . 25645 1 265 . 1 1 56 56 ILE N N 15 118.3560 0.5 . 1 . . . A 134 ILE N . 25645 1 266 . 1 1 57 57 SER HB2 H 1 4.0300 0.01 . 2 . . . A 135 SER HB2 . 25645 1 267 . 1 1 57 57 SER CA C 13 56.8900 0.5 . 1 . . . A 135 SER CA . 25645 1 268 . 1 1 57 57 SER CB C 13 65.8030 0.5 . 1 . . . A 135 SER CB . 25645 1 269 . 1 1 57 57 SER N N 15 123.0220 0.5 . 1 . . . A 135 SER N . 25645 1 270 . 1 1 58 58 ARG H H 1 5.9160 0.01 . 1 . . . A 136 ARG H . 25645 1 271 . 1 1 58 58 ARG CA C 13 55.3000 0.5 . 1 . . . A 136 ARG CA . 25645 1 272 . 1 1 58 58 ARG CB C 13 36.8040 0.5 . 1 . . . A 136 ARG CB . 25645 1 273 . 1 1 58 58 ARG N N 15 114.9830 0.5 . 1 . . . A 136 ARG N . 25645 1 274 . 1 1 59 59 CYS H H 1 9.6160 0.01 . 1 . . . A 137 CYS H . 25645 1 275 . 1 1 59 59 CYS CA C 13 55.9180 0.5 . 1 . . . A 137 CYS CA . 25645 1 276 . 1 1 59 59 CYS CB C 13 41.5770 0.5 . 1 . . . A 137 CYS CB . 25645 1 277 . 1 1 59 59 CYS N N 15 117.9660 0.5 . 1 . . . A 137 CYS N . 25645 1 278 . 1 1 60 60 PHE H H 1 9.3060 0.01 . 1 . . . A 138 PHE H . 25645 1 279 . 1 1 60 60 PHE HB2 H 1 3.5420 0.01 . 2 . . . A 138 PHE HB2 . 25645 1 280 . 1 1 60 60 PHE CA C 13 57.9210 0.5 . 1 . . . A 138 PHE CA . 25645 1 281 . 1 1 60 60 PHE CB C 13 40.7960 0.5 . 1 . . . A 138 PHE CB . 25645 1 282 . 1 1 60 60 PHE N N 15 120.9590 0.5 . 1 . . . A 138 PHE N . 25645 1 283 . 1 1 61 61 THR H H 1 8.3360 0.01 . 1 . . . A 139 THR H . 25645 1 284 . 1 1 61 61 THR CA C 13 62.2020 0.5 . 1 . . . A 139 THR CA . 25645 1 285 . 1 1 61 61 THR CB C 13 71.7650 0.5 . 1 . . . A 139 THR CB . 25645 1 286 . 1 1 61 61 THR N N 15 115.8700 0.5 . 1 . . . A 139 THR N . 25645 1 287 . 1 1 62 62 ARG H H 1 9.8580 0.01 . 1 . . . A 140 ARG H . 25645 1 288 . 1 1 62 62 ARG CA C 13 53.2860 0.5 . 1 . . . A 140 ARG CA . 25645 1 289 . 1 1 62 62 ARG CB C 13 32.5050 0.5 . 1 . . . A 140 ARG CB . 25645 1 290 . 1 1 62 62 ARG N N 15 129.2230 0.5 . 1 . . . A 140 ARG N . 25645 1 291 . 1 1 63 63 LYS H H 1 8.7880 0.01 . 1 . . . A 141 LYS H . 25645 1 292 . 1 1 63 63 LYS HA H 1 5.6770 0.01 . 1 . . . A 141 LYS HA . 25645 1 293 . 1 1 63 63 LYS HB2 H 1 1.6380 0.01 . 2 . . . A 141 LYS HB2 . 25645 1 294 . 1 1 63 63 LYS CA C 13 53.9310 0.5 . 1 . . . A 141 LYS CA . 25645 1 295 . 1 1 63 63 LYS CB C 13 35.6750 0.5 . 1 . . . A 141 LYS CB . 25645 1 296 . 1 1 63 63 LYS N N 15 123.9680 0.5 . 1 . . . A 141 LYS N . 25645 1 297 . 1 1 64 64 TYR H H 1 9.3350 0.01 . 1 . . . A 142 TYR H . 25645 1 298 . 1 1 64 64 TYR HB2 H 1 3.5020 0.01 . 2 . . . A 142 TYR HB2 . 25645 1 299 . 1 1 64 64 TYR CA C 13 55.9830 0.5 . 1 . . . A 142 TYR CA . 25645 1 300 . 1 1 64 64 TYR CB C 13 41.1890 0.5 . 1 . . . A 142 TYR CB . 25645 1 301 . 1 1 64 64 TYR N N 15 121.1200 0.5 . 1 . . . A 142 TYR N . 25645 1 302 . 1 1 65 65 THR H H 1 8.9070 0.01 . 1 . . . A 143 THR H . 25645 1 303 . 1 1 65 65 THR HB H 1 4.1270 0.01 . 1 . . . A 143 THR HB . 25645 1 304 . 1 1 65 65 THR HG21 H 1 1.2830 0.01 . 1 . . . A 143 THR HG21 . 25645 1 305 . 1 1 65 65 THR HG22 H 1 1.2830 0.01 . 1 . . . A 143 THR HG22 . 25645 1 306 . 1 1 65 65 THR HG23 H 1 1.2830 0.01 . 1 . . . A 143 THR HG23 . 25645 1 307 . 1 1 65 65 THR CA C 13 62.0910 0.5 . 1 . . . A 143 THR CA . 25645 1 308 . 1 1 65 65 THR CB C 13 68.7280 0.5 . 1 . . . A 143 THR CB . 25645 1 309 . 1 1 65 65 THR N N 15 119.2600 0.5 . 1 . . . A 143 THR N . 25645 1 310 . 1 1 66 66 LEU H H 1 8.1900 0.01 . 1 . . . A 144 LEU H . 25645 1 311 . 1 1 66 66 LEU CA C 13 52.0570 0.5 . 1 . . . A 144 LEU CA . 25645 1 312 . 1 1 66 66 LEU CB C 13 40.6110 0.5 . 1 . . . A 144 LEU CB . 25645 1 313 . 1 1 66 66 LEU N N 15 128.6550 0.5 . 1 . . . A 144 LEU N . 25645 1 314 . 1 1 68 68 PRO CA C 13 62.6970 0.5 . 1 . . . A 146 PRO CA . 25645 1 315 . 1 1 68 68 PRO CB C 13 30.3370 0.5 . 1 . . . A 146 PRO CB . 25645 1 316 . 1 1 69 69 GLY H H 1 8.4730 0.01 . 1 . . . A 147 GLY H . 25645 1 317 . 1 1 69 69 GLY HA2 H 1 4.0750 0.01 . 2 . . . A 147 GLY HA2 . 25645 1 318 . 1 1 69 69 GLY CA C 13 44.6590 0.5 . 1 . . . A 147 GLY CA . 25645 1 319 . 1 1 69 69 GLY N N 15 109.2430 0.5 . 1 . . . A 147 GLY N . 25645 1 320 . 1 1 70 70 VAL H H 1 7.0200 0.01 . 1 . . . A 148 VAL H . 25645 1 321 . 1 1 70 70 VAL HA H 1 3.8670 0.01 . 1 . . . A 148 VAL HA . 25645 1 322 . 1 1 70 70 VAL HB H 1 1.6360 0.01 . 1 . . . A 148 VAL HB . 25645 1 323 . 1 1 70 70 VAL HG11 H 1 0.6990 0.01 . 2 . . . A 148 VAL HG11 . 25645 1 324 . 1 1 70 70 VAL HG12 H 1 0.6990 0.01 . 2 . . . A 148 VAL HG12 . 25645 1 325 . 1 1 70 70 VAL HG13 H 1 0.6990 0.01 . 2 . . . A 148 VAL HG13 . 25645 1 326 . 1 1 70 70 VAL HG21 H 1 0.5310 0.01 . 2 . . . A 148 VAL HG21 . 25645 1 327 . 1 1 70 70 VAL HG22 H 1 0.5310 0.01 . 2 . . . A 148 VAL HG22 . 25645 1 328 . 1 1 70 70 VAL HG23 H 1 0.5310 0.01 . 2 . . . A 148 VAL HG23 . 25645 1 329 . 1 1 70 70 VAL CA C 13 62.1320 0.5 . 1 . . . A 148 VAL CA . 25645 1 330 . 1 1 70 70 VAL CB C 13 30.7980 0.5 . 1 . . . A 148 VAL CB . 25645 1 331 . 1 1 70 70 VAL N N 15 120.3230 0.5 . 1 . . . A 148 VAL N . 25645 1 332 . 1 1 71 71 ASP H H 1 8.7980 0.01 . 1 . . . A 149 ASP H . 25645 1 333 . 1 1 71 71 ASP CA C 13 49.9310 0.5 . 1 . . . A 149 ASP CA . 25645 1 334 . 1 1 71 71 ASP CB C 13 40.9250 0.5 . 1 . . . A 149 ASP CB . 25645 1 335 . 1 1 71 71 ASP N N 15 130.4110 0.5 . 1 . . . A 149 ASP N . 25645 1 336 . 1 1 72 72 PRO HA H 1 4.0390 0.01 . 1 . . . A 150 PRO HA . 25645 1 337 . 1 1 72 72 PRO HB3 H 1 2.0440 0.01 . 2 . . . A 150 PRO HB3 . 25645 1 338 . 1 1 72 72 PRO CA C 13 64.3790 0.5 . 1 . . . A 150 PRO CA . 25645 1 339 . 1 1 72 72 PRO CB C 13 31.1580 0.5 . 1 . . . A 150 PRO CB . 25645 1 340 . 1 1 73 73 THR H H 1 8.2950 0.01 . 1 . . . A 151 THR H . 25645 1 341 . 1 1 73 73 THR HB H 1 4.3370 0.01 . 1 . . . A 151 THR HB . 25645 1 342 . 1 1 73 73 THR HG21 H 1 1.3100 0.01 . 1 . . . A 151 THR HG21 . 25645 1 343 . 1 1 73 73 THR HG22 H 1 1.3100 0.01 . 1 . . . A 151 THR HG22 . 25645 1 344 . 1 1 73 73 THR HG23 H 1 1.3100 0.01 . 1 . . . A 151 THR HG23 . 25645 1 345 . 1 1 73 73 THR CA C 13 63.5400 0.5 . 1 . . . A 151 THR CA . 25645 1 346 . 1 1 73 73 THR CB C 13 68.7840 0.5 . 1 . . . A 151 THR CB . 25645 1 347 . 1 1 73 73 THR N N 15 108.5010 0.5 . 1 . . . A 151 THR N . 25645 1 348 . 1 1 74 74 GLN HA H 1 4.4330 0.01 . 1 . . . A 152 GLN HA . 25645 1 349 . 1 1 74 74 GLN HB2 H 1 2.3450 0.01 . 2 . . . A 152 GLN HB2 . 25645 1 350 . 1 1 74 74 GLN HG2 H 1 2.2430 0.01 . 2 . . . A 152 GLN HG2 . 25645 1 351 . 1 1 74 74 GLN HE21 H 1 6.7000 0.01 . 2 . . . A 152 GLN HE21 . 25645 1 352 . 1 1 74 74 GLN HE22 H 1 7.4410 0.01 . 2 . . . A 152 GLN HE22 . 25645 1 353 . 1 1 74 74 GLN CA C 13 54.2470 0.5 . 1 . . . A 152 GLN CA . 25645 1 354 . 1 1 74 74 GLN CB C 13 28.1180 0.5 . 1 . . . A 152 GLN CB . 25645 1 355 . 1 1 74 74 GLN CG C 13 32.0170 0.5 . 1 . . . A 152 GLN CG . 25645 1 356 . 1 1 74 74 GLN N N 15 119.6550 0.5 . 1 . . . A 152 GLN N . 25645 1 357 . 1 1 74 74 GLN NE2 N 15 113.4350 0.5 . 1 . . . A 152 GLN NE2 . 25645 1 358 . 1 1 75 75 VAL H H 1 6.8810 0.01 . 1 . . . A 153 VAL H . 25645 1 359 . 1 1 75 75 VAL HA H 1 4.5840 0.01 . 1 . . . A 153 VAL HA . 25645 1 360 . 1 1 75 75 VAL HB H 1 2.0190 0.01 . 1 . . . A 153 VAL HB . 25645 1 361 . 1 1 75 75 VAL HG11 H 1 0.8340 0.01 . 2 . . . A 153 VAL HG11 . 25645 1 362 . 1 1 75 75 VAL HG12 H 1 0.8340 0.01 . 2 . . . A 153 VAL HG12 . 25645 1 363 . 1 1 75 75 VAL HG13 H 1 0.8340 0.01 . 2 . . . A 153 VAL HG13 . 25645 1 364 . 1 1 75 75 VAL HG21 H 1 0.8340 0.01 . 2 . . . A 153 VAL HG21 . 25645 1 365 . 1 1 75 75 VAL HG22 H 1 0.8340 0.01 . 2 . . . A 153 VAL HG22 . 25645 1 366 . 1 1 75 75 VAL HG23 H 1 0.8340 0.01 . 2 . . . A 153 VAL HG23 . 25645 1 367 . 1 1 75 75 VAL CA C 13 62.1290 0.5 . 1 . . . A 153 VAL CA . 25645 1 368 . 1 1 75 75 VAL CB C 13 30.6320 0.5 . 1 . . . A 153 VAL CB . 25645 1 369 . 1 1 75 75 VAL N N 15 120.4240 0.5 . 1 . . . A 153 VAL N . 25645 1 370 . 1 1 76 76 SER H H 1 9.5070 0.01 . 1 . . . A 154 SER H . 25645 1 371 . 1 1 76 76 SER HB2 H 1 3.8610 0.01 . 2 . . . A 154 SER HB2 . 25645 1 372 . 1 1 76 76 SER CA C 13 56.2920 0.5 . 1 . . . A 154 SER CA . 25645 1 373 . 1 1 76 76 SER CB C 13 66.0280 0.5 . 1 . . . A 154 SER CB . 25645 1 374 . 1 1 76 76 SER N N 15 124.9480 0.5 . 1 . . . A 154 SER N . 25645 1 375 . 1 1 77 77 SER H H 1 8.3900 0.01 . 1 . . . A 155 SER H . 25645 1 376 . 1 1 77 77 SER HB2 H 1 3.7610 0.01 . 2 . . . A 155 SER HB2 . 25645 1 377 . 1 1 77 77 SER CA C 13 56.4070 0.5 . 1 . . . A 155 SER CA . 25645 1 378 . 1 1 77 77 SER CB C 13 66.8800 0.5 . 1 . . . A 155 SER CB . 25645 1 379 . 1 1 77 77 SER N N 15 114.2110 0.5 . 1 . . . A 155 SER N . 25645 1 380 . 1 1 78 78 SER H H 1 8.6790 0.01 . 1 . . . A 156 SER H . 25645 1 381 . 1 1 78 78 SER HB2 H 1 3.7490 0.01 . 2 . . . A 156 SER HB2 . 25645 1 382 . 1 1 78 78 SER CA C 13 57.0350 0.5 . 1 . . . A 156 SER CA . 25645 1 383 . 1 1 78 78 SER CB C 13 65.1360 0.5 . 1 . . . A 156 SER CB . 25645 1 384 . 1 1 78 78 SER N N 15 114.4000 0.5 . 1 . . . A 156 SER N . 25645 1 385 . 1 1 79 79 LEU H H 1 8.6230 0.01 . 1 . . . A 157 LEU H . 25645 1 386 . 1 1 79 79 LEU HB2 H 1 1.8450 0.01 . 2 . . . A 157 LEU HB2 . 25645 1 387 . 1 1 79 79 LEU CA C 13 52.9430 0.5 . 1 . . . A 157 LEU CA . 25645 1 388 . 1 1 79 79 LEU CB C 13 43.6060 0.5 . 1 . . . A 157 LEU CB . 25645 1 389 . 1 1 79 79 LEU N N 15 127.1320 0.5 . 1 . . . A 157 LEU N . 25645 1 390 . 1 1 80 80 SER H H 1 8.9260 0.01 . 1 . . . A 158 SER H . 25645 1 391 . 1 1 80 80 SER CA C 13 55.5510 0.5 . 1 . . . A 158 SER CA . 25645 1 392 . 1 1 80 80 SER CB C 13 63.2660 0.5 . 1 . . . A 158 SER CB . 25645 1 393 . 1 1 80 80 SER N N 15 124.4490 0.5 . 1 . . . A 158 SER N . 25645 1 394 . 1 1 81 81 PRO CA C 13 64.3910 0.5 . 1 . . . A 159 PRO CA . 25645 1 395 . 1 1 81 81 PRO CB C 13 30.2740 0.5 . 1 . . . A 159 PRO CB . 25645 1 396 . 1 1 82 82 GLU H H 1 7.8840 0.01 . 1 . . . A 160 GLU H . 25645 1 397 . 1 1 82 82 GLU HA H 1 4.3150 0.01 . 1 . . . A 160 GLU HA . 25645 1 398 . 1 1 82 82 GLU HB2 H 1 2.1560 0.01 . 2 . . . A 160 GLU HB2 . 25645 1 399 . 1 1 82 82 GLU HG2 H 1 1.9110 0.01 . 2 . . . A 160 GLU HG2 . 25645 1 400 . 1 1 82 82 GLU CA C 13 56.0710 0.5 . 1 . . . A 160 GLU CA . 25645 1 401 . 1 1 82 82 GLU CB C 13 28.0310 0.5 . 1 . . . A 160 GLU CB . 25645 1 402 . 1 1 82 82 GLU N N 15 113.8620 0.5 . 1 . . . A 160 GLU N . 25645 1 403 . 1 1 83 83 GLY H H 1 8.0930 0.01 . 1 . . . A 161 GLY H . 25645 1 404 . 1 1 83 83 GLY HA2 H 1 4.0560 0.01 . 2 . . . A 161 GLY HA2 . 25645 1 405 . 1 1 83 83 GLY CA C 13 45.8360 0.5 . 1 . . . A 161 GLY CA . 25645 1 406 . 1 1 83 83 GLY N N 15 108.1980 0.5 . 1 . . . A 161 GLY N . 25645 1 407 . 1 1 84 84 THR H H 1 7.4360 0.01 . 1 . . . A 162 THR H . 25645 1 408 . 1 1 84 84 THR CA C 13 61.0510 0.5 . 1 . . . A 162 THR CA . 25645 1 409 . 1 1 84 84 THR CB C 13 68.9240 0.5 . 1 . . . A 162 THR CB . 25645 1 410 . 1 1 84 84 THR N N 15 113.7140 0.5 . 1 . . . A 162 THR N . 25645 1 411 . 1 1 85 85 LEU H H 1 9.5710 0.01 . 1 . . . A 163 LEU H . 25645 1 412 . 1 1 85 85 LEU HB2 H 1 1.9320 0.01 . 2 . . . A 163 LEU HB2 . 25645 1 413 . 1 1 85 85 LEU HD11 H 1 0.8580 0.01 . 2 . . . A 163 LEU HD11 . 25645 1 414 . 1 1 85 85 LEU HD12 H 1 0.8580 0.01 . 2 . . . A 163 LEU HD12 . 25645 1 415 . 1 1 85 85 LEU HD13 H 1 0.8580 0.01 . 2 . . . A 163 LEU HD13 . 25645 1 416 . 1 1 85 85 LEU HD21 H 1 0.8580 0.01 . 2 . . . A 163 LEU HD21 . 25645 1 417 . 1 1 85 85 LEU HD22 H 1 0.8580 0.01 . 2 . . . A 163 LEU HD22 . 25645 1 418 . 1 1 85 85 LEU HD23 H 1 0.8580 0.01 . 2 . . . A 163 LEU HD23 . 25645 1 419 . 1 1 85 85 LEU CA C 13 53.4000 0.5 . 1 . . . A 163 LEU CA . 25645 1 420 . 1 1 85 85 LEU CB C 13 43.8820 0.5 . 1 . . . A 163 LEU CB . 25645 1 421 . 1 1 85 85 LEU N N 15 134.8 0.5 . 1 . . . A 163 LEU N . 25645 1 422 . 1 1 86 86 THR H H 1 9.1650 0.01 . 1 . . . A 164 THR H . 25645 1 423 . 1 1 86 86 THR HB H 1 3.8580 0.01 . 1 . . . A 164 THR HB . 25645 1 424 . 1 1 86 86 THR HG21 H 1 0.9770 0.01 . 1 . . . A 164 THR HG21 . 25645 1 425 . 1 1 86 86 THR HG22 H 1 0.9770 0.01 . 1 . . . A 164 THR HG22 . 25645 1 426 . 1 1 86 86 THR HG23 H 1 0.9770 0.01 . 1 . . . A 164 THR HG23 . 25645 1 427 . 1 1 86 86 THR CA C 13 61.2460 0.5 . 1 . . . A 164 THR CA . 25645 1 428 . 1 1 86 86 THR CB C 13 70.0340 0.5 . 1 . . . A 164 THR CB . 25645 1 429 . 1 1 86 86 THR N N 15 123.9310 0.5 . 1 . . . A 164 THR N . 25645 1 430 . 1 1 87 87 VAL H H 1 8.8920 0.01 . 1 . . . A 165 VAL H . 25645 1 431 . 1 1 87 87 VAL HA H 1 4.8870 0.01 . 1 . . . A 165 VAL HA . 25645 1 432 . 1 1 87 87 VAL HB H 1 1.8450 0.01 . 1 . . . A 165 VAL HB . 25645 1 433 . 1 1 87 87 VAL HG11 H 1 0.9970 0.01 . 2 . . . A 165 VAL HG11 . 25645 1 434 . 1 1 87 87 VAL HG12 H 1 0.9970 0.01 . 2 . . . A 165 VAL HG12 . 25645 1 435 . 1 1 87 87 VAL HG13 H 1 0.9970 0.01 . 2 . . . A 165 VAL HG13 . 25645 1 436 . 1 1 87 87 VAL HG21 H 1 0.7810 0.01 . 2 . . . A 165 VAL HG21 . 25645 1 437 . 1 1 87 87 VAL HG22 H 1 0.7810 0.01 . 2 . . . A 165 VAL HG22 . 25645 1 438 . 1 1 87 87 VAL HG23 H 1 0.7810 0.01 . 2 . . . A 165 VAL HG23 . 25645 1 439 . 1 1 87 87 VAL CA C 13 60.0370 0.5 . 1 . . . A 165 VAL CA . 25645 1 440 . 1 1 87 87 VAL CB C 13 32.3970 0.5 . 1 . . . A 165 VAL CB . 25645 1 441 . 1 1 87 87 VAL N N 15 128.8720 0.5 . 1 . . . A 165 VAL N . 25645 1 442 . 1 1 88 88 GLU H H 1 8.9730 0.01 . 1 . . . A 166 GLU H . 25645 1 443 . 1 1 88 88 GLU HA H 1 5.9760 0.01 . 1 . . . A 166 GLU HA . 25645 1 444 . 1 1 88 88 GLU HB2 H 1 2.0510 0.01 . 2 . . . A 166 GLU HB2 . 25645 1 445 . 1 1 88 88 GLU CA C 13 53.6040 0.5 . 1 . . . A 166 GLU CA . 25645 1 446 . 1 1 88 88 GLU CB C 13 34.4270 0.5 . 1 . . . A 166 GLU CB . 25645 1 447 . 1 1 88 88 GLU N N 15 122.0170 0.5 . 1 . . . A 166 GLU N . 25645 1 448 . 1 1 89 89 ALA H H 1 9.4640 0.01 . 1 . . . A 167 ALA H . 25645 1 449 . 1 1 89 89 ALA CA C 13 49.6960 0.5 . 1 . . . A 167 ALA CA . 25645 1 450 . 1 1 89 89 ALA CB C 13 21.6890 0.5 . 1 . . . A 167 ALA CB . 25645 1 451 . 1 1 89 89 ALA N N 15 121.0990 0.5 . 1 . . . A 167 ALA N . 25645 1 452 . 1 1 90 90 PRO HA H 1 4.6440 0.01 . 1 . . . A 168 PRO HA . 25645 1 453 . 1 1 90 90 PRO HB3 H 1 2.3460 0.01 . 2 . . . A 168 PRO HB3 . 25645 1 454 . 1 1 90 90 PRO CA C 13 62.1390 0.5 . 1 . . . A 168 PRO CA . 25645 1 455 . 1 1 90 90 PRO CB C 13 30.5640 0.5 . 1 . . . A 168 PRO CB . 25645 1 456 . 1 1 91 91 MET H H 1 7.7260 0.01 . 1 . . . A 169 MET H . 25645 1 457 . 1 1 91 91 MET CA C 13 51.7020 0.5 . 1 . . . A 169 MET CA . 25645 1 458 . 1 1 91 91 MET CB C 13 31.1230 0.5 . 1 . . . A 169 MET CB . 25645 1 459 . 1 1 91 91 MET N N 15 120.7470 0.5 . 1 . . . A 169 MET N . 25645 1 460 . 1 1 92 92 PRO HA H 1 4.4010 0.01 . 1 . . . A 170 PRO HA . 25645 1 461 . 1 1 92 92 PRO HB3 H 1 2.2120 0.01 . 2 . . . A 170 PRO HB3 . 25645 1 462 . 1 1 92 92 PRO CA C 13 62.1480 0.5 . 1 . . . A 170 PRO CA . 25645 1 463 . 1 1 92 92 PRO CB C 13 30.7650 0.5 . 1 . . . A 170 PRO CB . 25645 1 464 . 1 1 93 93 LYS H H 1 8.2960 0.01 . 1 . . . A 171 LYS H . 25645 1 465 . 1 1 93 93 LYS HA H 1 4.3000 0.01 . 1 . . . A 171 LYS HA . 25645 1 466 . 1 1 93 93 LYS HG2 H 1 1.4390 0.01 . 2 . . . A 171 LYS HG2 . 25645 1 467 . 1 1 93 93 LYS HD2 H 1 1.7430 0.01 . 2 . . . A 171 LYS HD2 . 25645 1 468 . 1 1 93 93 LYS CA C 13 55.6210 0.5 . 1 . . . A 171 LYS CA . 25645 1 469 . 1 1 93 93 LYS CB C 13 31.8560 0.5 . 1 . . . A 171 LYS CB . 25645 1 470 . 1 1 93 93 LYS N N 15 123.0330 0.5 . 1 . . . A 171 LYS N . 25645 1 471 . 1 1 94 94 LEU H H 1 8.2620 0.01 . 1 . . . A 172 LEU H . 25645 1 472 . 1 1 94 94 LEU CA C 13 54.4000 0.5 . 1 . . . A 172 LEU CA . 25645 1 473 . 1 1 94 94 LEU CB C 13 41.3890 0.5 . 1 . . . A 172 LEU CB . 25645 1 474 . 1 1 94 94 LEU N N 15 124.2810 0.5 . 1 . . . A 172 LEU N . 25645 1 475 . 1 1 95 95 ALA H H 1 8.3430 0.01 . 1 . . . A 173 ALA H . 25645 1 476 . 1 1 95 95 ALA CA C 13 51.9030 0.5 . 1 . . . A 173 ALA CA . 25645 1 477 . 1 1 95 95 ALA CB C 13 17.8940 0.5 . 1 . . . A 173 ALA CB . 25645 1 478 . 1 1 95 95 ALA N N 15 125.2600 0.5 . 1 . . . A 173 ALA N . 25645 1 479 . 1 1 96 96 THR H H 1 7.9900 0.01 . 1 . . . A 174 THR H . 25645 1 480 . 1 1 96 96 THR CA C 13 61.5620 0.5 . 1 . . . A 174 THR CA . 25645 1 481 . 1 1 96 96 THR CB C 13 69.1560 0.5 . 1 . . . A 174 THR CB . 25645 1 482 . 1 1 96 96 THR N N 15 112.9250 0.5 . 1 . . . A 174 THR N . 25645 1 483 . 1 1 97 97 GLN HA H 1 4.4250 0.01 . 1 . . . A 175 GLN HA . 25645 1 484 . 1 1 97 97 GLN HG2 H 1 2.2550 0.01 . 2 . . . A 175 GLN HG2 . 25645 1 485 . 1 1 97 97 GLN CA C 13 55.4300 0.5 . 1 . . . A 175 GLN CA . 25645 1 486 . 1 1 97 97 GLN CB C 13 28.4600 0.5 . 1 . . . A 175 GLN CB . 25645 1 487 . 1 1 98 98 SER H H 1 8.0020 0.01 . 1 . . . A 176 SER H . 25645 1 488 . 1 1 98 98 SER CA C 13 59.8800 0.5 . 1 . . . A 176 SER CA . 25645 1 489 . 1 1 98 98 SER CB C 13 64.3390 0.5 . 1 . . . A 176 SER CB . 25645 1 490 . 1 1 98 98 SER N N 15 123.3780 0.5 . 1 . . . A 176 SER N . 25645 1 stop_ save_