data_50912 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50912 _Entry.Title ; Structure of the transmembrane domain of the CD28 dimer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-23 _Entry.Accession_date 2021-04-23 _Entry.Last_release_date 2021-04-23 _Entry.Original_release_date 2021-04-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'transmembrane domain of the CD28 dimer' _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 Maorong Wen . . . 0000-0002-8632-8247 50912 2 Bo Ouyang . . . . 50912 3 Hongyi Wu . . . 0000-0002-2899-4188 50912 4 Ruiyu Cao . . . 0000-0002-4344-6470 50912 5 Bin Wu . . . . 50912 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50912 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 50912 '15N chemical shifts' 38 50912 '1H chemical shifts' 262 50912 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 . . 2022-06-10 2021-04-23 update BMRB 'update entry citation' 50912 1 . . 2022-03-01 2021-04-23 original author 'original release' 50912 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50912 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35397202 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural characterization of a dimerization interface in the CD28 transmembrane domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 30 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 803 _Citation.Page_last 812 _Citation.Year 2022 _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 Hongyi Wu H. . . . 50912 1 2 Ruiyu Cao R. . . . 50912 1 3 Maorong Wen M. . . . 50912 1 4 Hongjuan Xue H. . . . 50912 1 5 Bo OuYang B. . . . 50912 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50912 _Assembly.ID 1 _Assembly.Name 'CD28-TM dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'CD28 dimer, subunit 1' 1 $entity_1 . . yes native no no . . . 50912 1 2 'CD28 dimer, subunit 2' 1 $entity_1 . . yes native no no . . . 50912 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50912 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPSKPFWVLVVVGGVLAFYS LLVTVAFIIFWVRSKRSRLL H ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 148 GLY . 50912 1 2 149 PRO . 50912 1 3 150 SER . 50912 1 4 151 LYS . 50912 1 5 152 PRO . 50912 1 6 153 PHE . 50912 1 7 154 TRP . 50912 1 8 155 VAL . 50912 1 9 156 LEU . 50912 1 10 157 VAL . 50912 1 11 158 VAL . 50912 1 12 159 VAL . 50912 1 13 160 GLY . 50912 1 14 161 GLY . 50912 1 15 162 VAL . 50912 1 16 163 LEU . 50912 1 17 164 ALA . 50912 1 18 165 PHE . 50912 1 19 166 TYR . 50912 1 20 167 SER . 50912 1 21 168 LEU . 50912 1 22 169 LEU . 50912 1 23 170 VAL . 50912 1 24 171 THR . 50912 1 25 172 VAL . 50912 1 26 173 ALA . 50912 1 27 174 PHE . 50912 1 28 175 ILE . 50912 1 29 176 ILE . 50912 1 30 177 PHE . 50912 1 31 178 TRP . 50912 1 32 179 VAL . 50912 1 33 180 ARG . 50912 1 34 181 SER . 50912 1 35 182 LYS . 50912 1 36 183 ARG . 50912 1 37 184 SER . 50912 1 38 185 ARG . 50912 1 39 186 LEU . 50912 1 40 187 LEU . 50912 1 41 188 HIS . 50912 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50912 1 . PRO 2 2 50912 1 . SER 3 3 50912 1 . LYS 4 4 50912 1 . PRO 5 5 50912 1 . PHE 6 6 50912 1 . TRP 7 7 50912 1 . VAL 8 8 50912 1 . LEU 9 9 50912 1 . VAL 10 10 50912 1 . VAL 11 11 50912 1 . VAL 12 12 50912 1 . GLY 13 13 50912 1 . GLY 14 14 50912 1 . VAL 15 15 50912 1 . LEU 16 16 50912 1 . ALA 17 17 50912 1 . PHE 18 18 50912 1 . TYR 19 19 50912 1 . SER 20 20 50912 1 . LEU 21 21 50912 1 . LEU 22 22 50912 1 . VAL 23 23 50912 1 . THR 24 24 50912 1 . VAL 25 25 50912 1 . ALA 26 26 50912 1 . PHE 27 27 50912 1 . ILE 28 28 50912 1 . ILE 29 29 50912 1 . PHE 30 30 50912 1 . TRP 31 31 50912 1 . VAL 32 32 50912 1 . ARG 33 33 50912 1 . SER 34 34 50912 1 . LYS 35 35 50912 1 . ARG 36 36 50912 1 . SER 37 37 50912 1 . ARG 38 38 50912 1 . LEU 39 39 50912 1 . LEU 40 40 50912 1 . HIS 41 41 50912 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50912 _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_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . CD28 . 50912 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50912 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 50912 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50912 _Sample.ID 1 _Sample.Name 'U-13C; U-15N; 75%-2H_sample' _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.6 mM [U-13C; U-15N; 75%-2H] Transmembrane Domain of CD28, 30 mM DMPC, 60 mM DHPC, 25 mM MES. ; _Sample.Aggregate_sample_number 1 _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 'CD28 TM' '[U-13C; U-15N; 75%-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50912 1 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50912 1 3 DMPC 'natural abundance' . . . . . . 30 . . mM . . . . 50912 1 4 DHPC 'natural abundance' . . . . . . 60 . . mM . . . . 50912 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50912 _Sample.ID 2 _Sample.Name 'U-13C; U-15N_sample' _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.6 mM [U-13C; U-15N] Transmembrane Domain of CD28, 30 mM [acyl chain U-2H] DMPC, 60 mM [acyl chain U-2H] DHPC, 25 mM MES. ; _Sample.Aggregate_sample_number 1 _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 'CD28 TM' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50912 2 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50912 2 3 DMPC '[acyl chain U-2H]' . . . . . . 30 . . mM . . . . 50912 2 4 DHPC '[acyl chain U-2H]' . . . . . . 60 . . mM . . . . 50912 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 50912 _Sample.ID 3 _Sample.Name 'U-15N,U-2H and U-13C_mix' _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.6 mM [U-15N, U-2H] Transmembrane Domain of CD28, 0.6 mM [U-13C] Transmembrane Domain of CD28, 30 mM [acyl chain U-2H] DMPC, 60 mM [acyl chain U-2H] DHPC, 25 mM MES. ; _Sample.Aggregate_sample_number 1 _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 'CD28 TM' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50912 3 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50912 3 3 DMPC '[acyl chain U-2H]' . . . . . . 30 . . mM . . . . 50912 3 4 DHPC '[acyl chain U-2H]' . . . . . . 60 . . mM . . . . 50912 3 5 'CD28 TM' [U-13C] . . 1 $entity_1 . . 0.6 . . mM . . . . 50912 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 50912 _Sample.ID 4 _Sample.Name 'U-15N; 15%-13C_sample' _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.2 mM [U-15N; U-2H; 15%-13C] Transmembrane Domain of CD28, 30 mM [acyl chain U-2H] DMPC, 60 mM [acyl chain U-2H] DHPC, 25 mM MES. ; _Sample.Aggregate_sample_number 1 _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 'CD28 TM' '[U-15N; 15%-13C]' . . 1 $entity_1 . . 0.2 . . mM . . . . 50912 4 2 MES 'natural abundance' . . . . . . 25 . . mM . . . . 50912 4 3 DMPC '[acyl chain U-2H]' . . . . . . 30 . . mM . . . . 50912 4 4 DHPC '[acyl chain U-2H]' . . . . . . 60 . . mM . . . . 50912 4 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 50912 _Sample_condition_list.ID 1 _Sample_condition_list.Name condition_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 pH 6.0 . pH 50912 1 pressure 1 . atm 50912 1 temperature 310 . K 50912 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50912 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.44 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 50912 1 'structure calculation' . 50912 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50912 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50912 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50912 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50912 3 'peak picking' . 50912 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50912 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50912 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'bruker 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50912 _Experiment_list.ID 1 _Experiment_list.Details ; The six TROSY experiments: NUS=20%. Experiment '3D 1H-15N NOESY' is for inter NOE. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 TROSY-HSQC no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50912 1 2 TROSY-HNCO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50912 1 3 TROSY-HNCACO no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50912 1 4 TROSY-HNCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50912 1 5 TROSY-HNCOCA no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50912 1 6 TROSY-HNCACB no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50912 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50912 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50912 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50912 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50912 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50912 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference_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 . . . . . 50912 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50912 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50912 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50912 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CD28-TM_chemical_shift _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 TROSY-HSQC . . . 50912 1 2 TROSY-HNCO . . . 50912 1 3 TROSY-HNCACO . . . 50912 1 4 TROSY-HNCA . . . 50912 1 5 TROSY-HNCOCA . . . 50912 1 6 TROSY-HNCACB . . . 50912 1 7 '3D 1H-15N NOESY' . . . 50912 1 8 '3D 1H-13C NOESY' . . . 50912 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 $software_2 . . 50912 1 3 $software_3 . . 50912 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 PRO C C 13 175.990 0.000 . 1 . . . . . 149 PRO C . 50912 1 2 . 1 . 1 2 2 PRO CA C 13 62.330 0.000 . 1 . . . . . 149 PRO CA . 50912 1 3 . 1 . 1 2 2 PRO CB C 13 31.270 0.000 . 1 . . . . . 149 PRO CB . 50912 1 4 . 1 . 1 3 3 SER H H 1 8.430 0.000 . 1 . . . . . 150 SER H . 50912 1 5 . 1 . 1 3 3 SER HA H 1 4.526 0.000 . 1 . . . . . 150 SER HA . 50912 1 6 . 1 . 1 3 3 SER HB2 H 1 3.967 0.000 . 2 . . . . . 150 SER HB2 . 50912 1 7 . 1 . 1 3 3 SER HB3 H 1 3.967 0.000 . 2 . . . . . 150 SER HB3 . 50912 1 8 . 1 . 1 3 3 SER C C 13 174.090 0.000 . 1 . . . . . 150 SER C . 50912 1 9 . 1 . 1 3 3 SER CA C 13 57.680 0.000 . 1 . . . . . 150 SER CA . 50912 1 10 . 1 . 1 3 3 SER CB C 13 63.400 0.000 . 1 . . . . . 150 SER CB . 50912 1 11 . 1 . 1 3 3 SER N N 15 117.035 0.000 . 1 . . . . . 150 SER N . 50912 1 12 . 1 . 1 4 4 LYS H H 1 8.518 0.000 . 1 . . . . . 151 LYS H . 50912 1 13 . 1 . 1 4 4 LYS HA H 1 4.526 0.000 . 1 . . . . . 151 LYS HA . 50912 1 14 . 1 . 1 4 4 LYS HG2 H 1 1.541 0.000 . 2 . . . . . 151 LYS HG2 . 50912 1 15 . 1 . 1 4 4 LYS HG3 H 1 1.541 0.000 . 2 . . . . . 151 LYS HG3 . 50912 1 16 . 1 . 1 4 4 LYS HD2 H 1 1.844 0.000 . 2 . . . . . 151 LYS HD2 . 50912 1 17 . 1 . 1 4 4 LYS HD3 H 1 1.844 0.000 . 2 . . . . . 151 LYS HD3 . 50912 1 18 . 1 . 1 4 4 LYS HE2 H 1 2.985 0.000 . 2 . . . . . 151 LYS HE2 . 50912 1 19 . 1 . 1 4 4 LYS HE3 H 1 2.985 0.000 . 2 . . . . . 151 LYS HE3 . 50912 1 20 . 1 . 1 4 4 LYS C C 13 174.720 0.000 . 1 . . . . . 151 LYS C . 50912 1 21 . 1 . 1 4 4 LYS CA C 13 58.560 0.000 . 1 . . . . . 151 LYS CA . 50912 1 22 . 1 . 1 4 4 LYS CB C 13 30.620 0.000 . 1 . . . . . 151 LYS CB . 50912 1 23 . 1 . 1 4 4 LYS N N 15 122.961 0.000 . 1 . . . . . 151 LYS N . 50912 1 24 . 1 . 1 5 5 PRO C C 13 177.050 0.000 . 1 . . . . . 152 PRO C . 50912 1 25 . 1 . 1 5 5 PRO CA C 13 65.050 0.000 . 1 . . . . . 152 PRO CA . 50912 1 26 . 1 . 1 5 5 PRO CB C 13 30.260 0.000 . 1 . . . . . 152 PRO CB . 50912 1 27 . 1 . 1 6 6 PHE H H 1 7.688 0.000 . 1 . . . . . 153 PHE H . 50912 1 28 . 1 . 1 6 6 PHE HA H 1 4.326 0.030 . 1 . . . . . 153 PHE HA . 50912 1 29 . 1 . 1 6 6 PHE HB2 H 1 3.494 0.000 . 2 . . . . . 153 PHE HB2 . 50912 1 30 . 1 . 1 6 6 PHE HB3 H 1 3.494 0.000 . 2 . . . . . 153 PHE HB3 . 50912 1 31 . 1 . 1 6 6 PHE C C 13 176.120 0.000 . 1 . . . . . 153 PHE C . 50912 1 32 . 1 . 1 6 6 PHE CA C 13 60.720 0.000 . 1 . . . . . 153 PHE CA . 50912 1 33 . 1 . 1 6 6 PHE CB C 13 37.930 0.000 . 1 . . . . . 153 PHE CB . 50912 1 34 . 1 . 1 6 6 PHE N N 15 116.977 0.000 . 1 . . . . . 153 PHE N . 50912 1 35 . 1 . 1 7 7 TRP H H 1 7.930 0.000 . 1 . . . . . 154 TRP H . 50912 1 36 . 1 . 1 7 7 TRP HA H 1 4.342 0.027 . 1 . . . . . 154 TRP HA . 50912 1 37 . 1 . 1 7 7 TRP HB2 H 1 3.324 0.000 . 2 . . . . . 154 TRP HB2 . 50912 1 38 . 1 . 1 7 7 TRP HB3 H 1 3.324 0.000 . 2 . . . . . 154 TRP HB3 . 50912 1 39 . 1 . 1 7 7 TRP C C 13 178.060 0.000 . 1 . . . . . 154 TRP C . 50912 1 40 . 1 . 1 7 7 TRP CA C 13 59.410 0.000 . 1 . . . . . 154 TRP CA . 50912 1 41 . 1 . 1 7 7 TRP CB C 13 28.960 0.000 . 1 . . . . . 154 TRP CB . 50912 1 42 . 1 . 1 7 7 TRP N N 15 118.263 0.000 . 1 . . . . . 154 TRP N . 50912 1 43 . 1 . 1 8 8 VAL H H 1 8.052 0.000 . 1 . . . . . 155 VAL H . 50912 1 44 . 1 . 1 8 8 VAL HA H 1 3.647 0.000 . 1 . . . . . 155 VAL HA . 50912 1 45 . 1 . 1 8 8 VAL HB H 1 2.215 0.000 . 1 . . . . . 155 VAL HB . 50912 1 46 . 1 . 1 8 8 VAL HG11 H 1 0.855 0.000 . 2 . . . . . 155 VAL HG11 . 50912 1 47 . 1 . 1 8 8 VAL HG12 H 1 0.855 0.000 . 2 . . . . . 155 VAL HG12 . 50912 1 48 . 1 . 1 8 8 VAL HG13 H 1 0.855 0.000 . 2 . . . . . 155 VAL HG13 . 50912 1 49 . 1 . 1 8 8 VAL HG21 H 1 0.766 0.000 . 2 . . . . . 155 VAL HG21 . 50912 1 50 . 1 . 1 8 8 VAL HG22 H 1 0.766 0.000 . 2 . . . . . 155 VAL HG22 . 50912 1 51 . 1 . 1 8 8 VAL HG23 H 1 0.766 0.000 . 2 . . . . . 155 VAL HG23 . 50912 1 52 . 1 . 1 8 8 VAL C C 13 176.870 0.000 . 1 . . . . . 155 VAL C . 50912 1 53 . 1 . 1 8 8 VAL CA C 13 66.310 0.000 . 1 . . . . . 155 VAL CA . 50912 1 54 . 1 . 1 8 8 VAL CB C 13 30.190 0.000 . 1 . . . . . 155 VAL CB . 50912 1 55 . 1 . 1 8 8 VAL CG1 C 13 21.500 0.000 . 1 . . . . . 155 VAL CG1 . 50912 1 56 . 1 . 1 8 8 VAL CG2 C 13 22.693 0.000 . 1 . . . . . 155 VAL CG2 . 50912 1 57 . 1 . 1 8 8 VAL N N 15 118.887 0.000 . 1 . . . . . 155 VAL N . 50912 1 58 . 1 . 1 9 9 LEU H H 1 7.592 0.000 . 1 . . . . . 156 LEU H . 50912 1 59 . 1 . 1 9 9 LEU HA H 1 3.892 0.013 . 1 . . . . . 156 LEU HA . 50912 1 60 . 1 . 1 9 9 LEU HB2 H 1 1.789 0.004 . 2 . . . . . 156 LEU HB2 . 50912 1 61 . 1 . 1 9 9 LEU HB3 H 1 1.789 0.004 . 2 . . . . . 156 LEU HB3 . 50912 1 62 . 1 . 1 9 9 LEU HG H 1 1.538 0.009 . 1 . . . . . 156 LEU HG . 50912 1 63 . 1 . 1 9 9 LEU HD11 H 1 0.915 0.000 . 2 . . . . . 156 LEU HD11 . 50912 1 64 . 1 . 1 9 9 LEU HD12 H 1 0.915 0.000 . 2 . . . . . 156 LEU HD12 . 50912 1 65 . 1 . 1 9 9 LEU HD13 H 1 0.915 0.000 . 2 . . . . . 156 LEU HD13 . 50912 1 66 . 1 . 1 9 9 LEU HD21 H 1 0.822 0.000 . 2 . . . . . 156 LEU HD21 . 50912 1 67 . 1 . 1 9 9 LEU HD22 H 1 0.822 0.000 . 2 . . . . . 156 LEU HD22 . 50912 1 68 . 1 . 1 9 9 LEU HD23 H 1 0.822 0.000 . 2 . . . . . 156 LEU HD23 . 50912 1 69 . 1 . 1 9 9 LEU C C 13 178.290 0.000 . 1 . . . . . 156 LEU C . 50912 1 70 . 1 . 1 9 9 LEU CA C 13 57.460 0.000 . 1 . . . . . 156 LEU CA . 50912 1 71 . 1 . 1 9 9 LEU CB C 13 40.320 0.000 . 1 . . . . . 156 LEU CB . 50912 1 72 . 1 . 1 9 9 LEU CD1 C 13 25.131 0.000 . 1 . . . . . 156 LEU CD1 . 50912 1 73 . 1 . 1 9 9 LEU CD2 C 13 23.944 0.000 . 1 . . . . . 156 LEU CD2 . 50912 1 74 . 1 . 1 9 9 LEU N N 15 118.934 0.000 . 1 . . . . . 156 LEU N . 50912 1 75 . 1 . 1 10 10 VAL H H 1 7.813 0.000 . 1 . . . . . 157 VAL H . 50912 1 76 . 1 . 1 10 10 VAL HA H 1 3.456 0.000 . 1 . . . . . 157 VAL HA . 50912 1 77 . 1 . 1 10 10 VAL HB H 1 2.202 0.000 . 1 . . . . . 157 VAL HB . 50912 1 78 . 1 . 1 10 10 VAL HG11 H 1 0.873 0.000 . 2 . . . . . 157 VAL HG11 . 50912 1 79 . 1 . 1 10 10 VAL HG12 H 1 0.873 0.000 . 2 . . . . . 157 VAL HG12 . 50912 1 80 . 1 . 1 10 10 VAL HG13 H 1 0.873 0.000 . 2 . . . . . 157 VAL HG13 . 50912 1 81 . 1 . 1 10 10 VAL HG21 H 1 0.612 0.000 . 2 . . . . . 157 VAL HG21 . 50912 1 82 . 1 . 1 10 10 VAL HG22 H 1 0.612 0.000 . 2 . . . . . 157 VAL HG22 . 50912 1 83 . 1 . 1 10 10 VAL HG23 H 1 0.612 0.000 . 2 . . . . . 157 VAL HG23 . 50912 1 84 . 1 . 1 10 10 VAL C C 13 177.050 0.000 . 1 . . . . . 157 VAL C . 50912 1 85 . 1 . 1 10 10 VAL CA C 13 65.960 0.000 . 1 . . . . . 157 VAL CA . 50912 1 86 . 1 . 1 10 10 VAL CB C 13 30.550 0.000 . 1 . . . . . 157 VAL CB . 50912 1 87 . 1 . 1 10 10 VAL CG1 C 13 21.747 0.000 . 1 . . . . . 157 VAL CG1 . 50912 1 88 . 1 . 1 10 10 VAL CG2 C 13 23.131 0.000 . 1 . . . . . 157 VAL CG2 . 50912 1 89 . 1 . 1 10 10 VAL N N 15 118.542 0.000 . 1 . . . . . 157 VAL N . 50912 1 90 . 1 . 1 11 11 VAL H H 1 8.033 0.000 . 1 . . . . . 158 VAL H . 50912 1 91 . 1 . 1 11 11 VAL HA H 1 3.647 0.000 . 1 . . . . . 158 VAL HA . 50912 1 92 . 1 . 1 11 11 VAL HB H 1 2.215 0.000 . 1 . . . . . 158 VAL HB . 50912 1 93 . 1 . 1 11 11 VAL HG11 H 1 1.054 11.151 . 2 . . . . . 158 VAL HG11 . 50912 1 94 . 1 . 1 11 11 VAL HG12 H 1 1.054 11.151 . 2 . . . . . 158 VAL HG12 . 50912 1 95 . 1 . 1 11 11 VAL HG13 H 1 1.054 11.151 . 2 . . . . . 158 VAL HG13 . 50912 1 96 . 1 . 1 11 11 VAL HG21 H 1 0.885 0.000 . 2 . . . . . 158 VAL HG21 . 50912 1 97 . 1 . 1 11 11 VAL HG22 H 1 0.885 0.000 . 2 . . . . . 158 VAL HG22 . 50912 1 98 . 1 . 1 11 11 VAL HG23 H 1 0.885 0.000 . 2 . . . . . 158 VAL HG23 . 50912 1 99 . 1 . 1 11 11 VAL C C 13 177.060 0.000 . 1 . . . . . 158 VAL C . 50912 1 100 . 1 . 1 11 11 VAL CA C 13 66.590 0.000 . 1 . . . . . 158 VAL CA . 50912 1 101 . 1 . 1 11 11 VAL CB C 13 30.480 0.000 . 1 . . . . . 158 VAL CB . 50912 1 102 . 1 . 1 11 11 VAL CG1 C 13 23.432 0.000 . 1 . . . . . 158 VAL CG1 . 50912 1 103 . 1 . 1 11 11 VAL CG2 C 13 21.570 0.000 . 1 . . . . . 158 VAL CG2 . 50912 1 104 . 1 . 1 11 11 VAL N N 15 119.196 0.000 . 1 . . . . . 158 VAL N . 50912 1 105 . 1 . 1 12 12 VAL H H 1 8.516 0.000 . 1 . . . . . 159 VAL H . 50912 1 106 . 1 . 1 12 12 VAL HA H 1 3.239 0.000 . 1 . . . . . 159 VAL HA . 50912 1 107 . 1 . 1 12 12 VAL HB H 1 2.159 0.000 . 1 . . . . . 159 VAL HB . 50912 1 108 . 1 . 1 12 12 VAL HG11 H 1 1.033 0.000 . 2 . . . . . 159 VAL HG11 . 50912 1 109 . 1 . 1 12 12 VAL HG12 H 1 1.033 0.000 . 2 . . . . . 159 VAL HG12 . 50912 1 110 . 1 . 1 12 12 VAL HG13 H 1 1.033 0.000 . 2 . . . . . 159 VAL HG13 . 50912 1 111 . 1 . 1 12 12 VAL HG21 H 1 0.864 0.000 . 2 . . . . . 159 VAL HG21 . 50912 1 112 . 1 . 1 12 12 VAL HG22 H 1 0.864 0.000 . 2 . . . . . 159 VAL HG22 . 50912 1 113 . 1 . 1 12 12 VAL HG23 H 1 0.864 0.000 . 2 . . . . . 159 VAL HG23 . 50912 1 114 . 1 . 1 12 12 VAL C C 13 177.350 0.000 . 1 . . . . . 159 VAL C . 50912 1 115 . 1 . 1 12 12 VAL CA C 13 66.630 0.000 . 1 . . . . . 159 VAL CA . 50912 1 116 . 1 . 1 12 12 VAL CB C 13 30.330 0.000 . 1 . . . . . 159 VAL CB . 50912 1 117 . 1 . 1 12 12 VAL CG1 C 13 23.455 0.000 . 1 . . . . . 159 VAL CG1 . 50912 1 118 . 1 . 1 12 12 VAL CG2 C 13 21.493 0.000 . 1 . . . . . 159 VAL CG2 . 50912 1 119 . 1 . 1 12 12 VAL N N 15 118.778 0.000 . 1 . . . . . 159 VAL N . 50912 1 120 . 1 . 1 13 13 GLY H H 1 8.633 0.000 . 1 . . . . . 160 GLY H . 50912 1 121 . 1 . 1 13 13 GLY HA2 H 1 3.628 0.000 . 2 . . . . . 160 GLY HA2 . 50912 1 122 . 1 . 1 13 13 GLY HA3 H 1 3.628 0.000 . 2 . . . . . 160 GLY HA3 . 50912 1 123 . 1 . 1 13 13 GLY C C 13 174.530 0.000 . 1 . . . . . 160 GLY C . 50912 1 124 . 1 . 1 13 13 GLY CA C 13 46.700 0.000 . 1 . . . . . 160 GLY CA . 50912 1 125 . 1 . 1 13 13 GLY N N 15 106.805 0.000 . 1 . . . . . 160 GLY N . 50912 1 126 . 1 . 1 14 14 GLY H H 1 8.634 0.000 . 1 . . . . . 161 GLY H . 50912 1 127 . 1 . 1 14 14 GLY HA2 H 1 3.688 0.000 . 2 . . . . . 161 GLY HA2 . 50912 1 128 . 1 . 1 14 14 GLY HA3 H 1 3.688 0.000 . 2 . . . . . 161 GLY HA3 . 50912 1 129 . 1 . 1 14 14 GLY C C 13 174.480 0.000 . 1 . . . . . 161 GLY C . 50912 1 130 . 1 . 1 14 14 GLY CA C 13 46.780 0.000 . 1 . . . . . 161 GLY CA . 50912 1 131 . 1 . 1 14 14 GLY N N 15 109.726 0.000 . 1 . . . . . 161 GLY N . 50912 1 132 . 1 . 1 15 15 VAL H H 1 8.452 0.000 . 1 . . . . . 162 VAL H . 50912 1 133 . 1 . 1 15 15 VAL HA H 1 3.688 0.000 . 1 . . . . . 162 VAL HA . 50912 1 134 . 1 . 1 15 15 VAL HB H 1 2.338 0.000 . 1 . . . . . 162 VAL HB . 50912 1 135 . 1 . 1 15 15 VAL HG11 H 1 1.102 0.000 . 2 . . . . . 162 VAL HG11 . 50912 1 136 . 1 . 1 15 15 VAL HG12 H 1 1.102 0.000 . 2 . . . . . 162 VAL HG12 . 50912 1 137 . 1 . 1 15 15 VAL HG13 H 1 1.102 0.000 . 2 . . . . . 162 VAL HG13 . 50912 1 138 . 1 . 1 15 15 VAL HG21 H 1 0.986 0.000 . 2 . . . . . 162 VAL HG21 . 50912 1 139 . 1 . 1 15 15 VAL HG22 H 1 0.986 0.000 . 2 . . . . . 162 VAL HG22 . 50912 1 140 . 1 . 1 15 15 VAL HG23 H 1 0.986 0.000 . 2 . . . . . 162 VAL HG23 . 50912 1 141 . 1 . 1 15 15 VAL C C 13 177.390 0.000 . 1 . . . . . 162 VAL C . 50912 1 142 . 1 . 1 15 15 VAL CA C 13 66.760 0.000 . 1 . . . . . 162 VAL CA . 50912 1 143 . 1 . 1 15 15 VAL CB C 13 30.480 0.000 . 1 . . . . . 162 VAL CB . 50912 1 144 . 1 . 1 15 15 VAL CG1 C 13 23.423 0.000 . 1 . . . . . 162 VAL CG1 . 50912 1 145 . 1 . 1 15 15 VAL CG2 C 13 21.900 0.000 . 1 . . . . . 162 VAL CG2 . 50912 1 146 . 1 . 1 15 15 VAL N N 15 122.133 0.000 . 1 . . . . . 162 VAL N . 50912 1 147 . 1 . 1 16 16 LEU H H 1 8.357 0.000 . 1 . . . . . 163 LEU H . 50912 1 148 . 1 . 1 16 16 LEU HA H 1 3.725 0.000 . 1 . . . . . 163 LEU HA . 50912 1 149 . 1 . 1 16 16 LEU HB2 H 1 2.135 0.000 . 2 . . . . . 163 LEU HB2 . 50912 1 150 . 1 . 1 16 16 LEU HB3 H 1 2.135 0.000 . 2 . . . . . 163 LEU HB3 . 50912 1 151 . 1 . 1 16 16 LEU HG H 1 1.929 0.000 . 1 . . . . . 163 LEU HG . 50912 1 152 . 1 . 1 16 16 LEU HD11 H 1 0.845 0.000 . 2 . . . . . 163 LEU HD11 . 50912 1 153 . 1 . 1 16 16 LEU HD12 H 1 0.845 0.000 . 2 . . . . . 163 LEU HD12 . 50912 1 154 . 1 . 1 16 16 LEU HD13 H 1 0.845 0.000 . 2 . . . . . 163 LEU HD13 . 50912 1 155 . 1 . 1 16 16 LEU HD21 H 1 0.793 0.000 . 2 . . . . . 163 LEU HD21 . 50912 1 156 . 1 . 1 16 16 LEU HD22 H 1 0.793 0.000 . 2 . . . . . 163 LEU HD22 . 50912 1 157 . 1 . 1 16 16 LEU HD23 H 1 0.793 0.000 . 2 . . . . . 163 LEU HD23 . 50912 1 158 . 1 . 1 16 16 LEU C C 13 172.580 0.000 . 1 . . . . . 163 LEU C . 50912 1 159 . 1 . 1 16 16 LEU CA C 13 57.360 0.000 . 1 . . . . . 163 LEU CA . 50912 1 160 . 1 . 1 16 16 LEU CB C 13 40.680 0.000 . 1 . . . . . 163 LEU CB . 50912 1 161 . 1 . 1 16 16 LEU CD1 C 13 23.430 0.000 . 1 . . . . . 163 LEU CD1 . 50912 1 162 . 1 . 1 16 16 LEU CD2 C 13 25.201 0.000 . 1 . . . . . 163 LEU CD2 . 50912 1 163 . 1 . 1 16 16 LEU N N 15 119.570 0.000 . 1 . . . . . 163 LEU N . 50912 1 164 . 1 . 1 17 17 ALA H H 1 8.815 0.048 . 1 . . . . . 164 ALA H . 50912 1 165 . 1 . 1 17 17 ALA HA H 1 4.002 0.000 . 1 . . . . . 164 ALA HA . 50912 1 166 . 1 . 1 17 17 ALA HB1 H 1 1.493 0.000 . 1 . . . . . 164 ALA HB1 . 50912 1 167 . 1 . 1 17 17 ALA HB2 H 1 1.493 0.000 . 1 . . . . . 164 ALA HB2 . 50912 1 168 . 1 . 1 17 17 ALA HB3 H 1 1.493 0.000 . 1 . . . . . 164 ALA HB3 . 50912 1 169 . 1 . 1 17 17 ALA C C 13 178.070 0.000 . 1 . . . . . 164 ALA C . 50912 1 170 . 1 . 1 17 17 ALA CA C 13 54.870 0.000 . 1 . . . . . 164 ALA CA . 50912 1 171 . 1 . 1 17 17 ALA CB C 13 17.090 0.000 . 1 . . . . . 164 ALA CB . 50912 1 172 . 1 . 1 17 17 ALA N N 15 123.913 0.000 . 1 . . . . . 164 ALA N . 50912 1 173 . 1 . 1 18 18 PHE H H 1 8.461 0.000 . 1 . . . . . 165 PHE H . 50912 1 174 . 1 . 1 18 18 PHE HA H 1 3.919 0.000 . 1 . . . . . 165 PHE HA . 50912 1 175 . 1 . 1 18 18 PHE HB2 H 1 3.215 0.000 . 2 . . . . . 165 PHE HB2 . 50912 1 176 . 1 . 1 18 18 PHE HB3 H 1 3.215 0.000 . 2 . . . . . 165 PHE HB3 . 50912 1 177 . 1 . 1 18 18 PHE C C 13 176.560 0.000 . 1 . . . . . 165 PHE C . 50912 1 178 . 1 . 1 18 18 PHE CA C 13 60.850 0.000 . 1 . . . . . 165 PHE CA . 50912 1 179 . 1 . 1 18 18 PHE CB C 13 38.440 0.000 . 1 . . . . . 165 PHE CB . 50912 1 180 . 1 . 1 18 18 PHE N N 15 118.412 0.000 . 1 . . . . . 165 PHE N . 50912 1 181 . 1 . 1 19 19 TYR H H 1 8.890 0.000 . 1 . . . . . 166 TYR H . 50912 1 182 . 1 . 1 19 19 TYR HA H 1 3.947 0.000 . 1 . . . . . 166 TYR HA . 50912 1 183 . 1 . 1 19 19 TYR HB2 H 1 3.057 0.000 . 2 . . . . . 166 TYR HB2 . 50912 1 184 . 1 . 1 19 19 TYR HB3 H 1 3.057 0.000 . 2 . . . . . 166 TYR HB3 . 50912 1 185 . 1 . 1 19 19 TYR C C 13 175.980 0.000 . 1 . . . . . 166 TYR C . 50912 1 186 . 1 . 1 19 19 TYR CA C 13 61.660 0.000 . 1 . . . . . 166 TYR CA . 50912 1 187 . 1 . 1 19 19 TYR CB C 13 37.860 0.000 . 1 . . . . . 166 TYR CB . 50912 1 188 . 1 . 1 19 19 TYR N N 15 118.999 0.000 . 1 . . . . . 166 TYR N . 50912 1 189 . 1 . 1 20 20 SER H H 1 8.413 0.000 . 1 . . . . . 167 SER H . 50912 1 190 . 1 . 1 20 20 SER HA H 1 4.004 0.000 . 1 . . . . . 167 SER HA . 50912 1 191 . 1 . 1 20 20 SER HB2 H 1 3.061 0.000 . 2 . . . . . 167 SER HB2 . 50912 1 192 . 1 . 1 20 20 SER HB3 H 1 3.061 0.000 . 2 . . . . . 167 SER HB3 . 50912 1 193 . 1 . 1 20 20 SER C C 13 177.710 0.000 . 1 . . . . . 167 SER C . 50912 1 194 . 1 . 1 20 20 SER CA C 13 62.780 0.000 . 1 . . . . . 167 SER CA . 50912 1 195 . 1 . 1 20 20 SER CB C 13 63.980 0.000 . 1 . . . . . 167 SER CB . 50912 1 196 . 1 . 1 20 20 SER N N 15 114.873 0.000 . 1 . . . . . 167 SER N . 50912 1 197 . 1 . 1 21 21 LEU H H 1 8.111 0.000 . 1 . . . . . 168 LEU H . 50912 1 198 . 1 . 1 21 21 LEU HA H 1 3.988 0.000 . 1 . . . . . 168 LEU HA . 50912 1 199 . 1 . 1 21 21 LEU HB2 H 1 1.723 0.000 . 2 . . . . . 168 LEU HB2 . 50912 1 200 . 1 . 1 21 21 LEU HB3 H 1 1.723 0.000 . 2 . . . . . 168 LEU HB3 . 50912 1 201 . 1 . 1 21 21 LEU HD11 H 1 0.822 0.000 . 2 . . . . . 168 LEU HD11 . 50912 1 202 . 1 . 1 21 21 LEU HD12 H 1 0.822 0.000 . 2 . . . . . 168 LEU HD12 . 50912 1 203 . 1 . 1 21 21 LEU HD13 H 1 0.822 0.000 . 2 . . . . . 168 LEU HD13 . 50912 1 204 . 1 . 1 21 21 LEU HD21 H 1 0.813 0.000 . 2 . . . . . 168 LEU HD21 . 50912 1 205 . 1 . 1 21 21 LEU HD22 H 1 0.813 0.000 . 2 . . . . . 168 LEU HD22 . 50912 1 206 . 1 . 1 21 21 LEU HD23 H 1 0.813 0.000 . 2 . . . . . 168 LEU HD23 . 50912 1 207 . 1 . 1 21 21 LEU C C 13 176.830 0.000 . 1 . . . . . 168 LEU C . 50912 1 208 . 1 . 1 21 21 LEU CA C 13 57.600 0.000 . 1 . . . . . 168 LEU CA . 50912 1 209 . 1 . 1 21 21 LEU CB C 13 40.680 0.000 . 1 . . . . . 168 LEU CB . 50912 1 210 . 1 . 1 21 21 LEU CD1 C 13 24.541 0.000 . 2 . . . . . 168 LEU CD1 . 50912 1 211 . 1 . 1 21 21 LEU CD2 C 13 24.363 0.000 . 2 . . . . . 168 LEU CD2 . 50912 1 212 . 1 . 1 21 21 LEU N N 15 125.546 0.000 . 1 . . . . . 168 LEU N . 50912 1 213 . 1 . 1 22 22 LEU H H 1 8.029 0.000 . 1 . . . . . 169 LEU H . 50912 1 214 . 1 . 1 22 22 LEU HA H 1 3.773 0.000 . 1 . . . . . 169 LEU HA . 50912 1 215 . 1 . 1 22 22 LEU HB2 H 1 1.725 0.000 . 2 . . . . . 169 LEU HB2 . 50912 1 216 . 1 . 1 22 22 LEU HB3 H 1 1.479 0.000 . 2 . . . . . 169 LEU HB3 . 50912 1 217 . 1 . 1 22 22 LEU HD11 H 1 0.669 0.000 . 2 . . . . . 169 LEU HD11 . 50912 1 218 . 1 . 1 22 22 LEU HD12 H 1 0.669 0.000 . 2 . . . . . 169 LEU HD12 . 50912 1 219 . 1 . 1 22 22 LEU HD13 H 1 0.669 0.000 . 2 . . . . . 169 LEU HD13 . 50912 1 220 . 1 . 1 22 22 LEU HD21 H 1 0.663 0.000 . 2 . . . . . 169 LEU HD21 . 50912 1 221 . 1 . 1 22 22 LEU HD22 H 1 0.663 0.000 . 2 . . . . . 169 LEU HD22 . 50912 1 222 . 1 . 1 22 22 LEU HD23 H 1 0.663 0.000 . 2 . . . . . 169 LEU HD23 . 50912 1 223 . 1 . 1 22 22 LEU C C 13 178.020 0.000 . 1 . . . . . 169 LEU C . 50912 1 224 . 1 . 1 22 22 LEU CA C 13 57.760 0.000 . 1 . . . . . 169 LEU CA . 50912 1 225 . 1 . 1 22 22 LEU CB C 13 40.540 0.000 . 1 . . . . . 169 LEU CB . 50912 1 226 . 1 . 1 22 22 LEU CD1 C 13 25.023 0.000 . 2 . . . . . 169 LEU CD1 . 50912 1 227 . 1 . 1 22 22 LEU CD2 C 13 23.715 0.000 . 2 . . . . . 169 LEU CD2 . 50912 1 228 . 1 . 1 22 22 LEU N N 15 119.999 0.000 . 1 . . . . . 169 LEU N . 50912 1 229 . 1 . 1 23 23 VAL H H 1 8.296 0.000 . 1 . . . . . 170 VAL H . 50912 1 230 . 1 . 1 23 23 VAL HA H 1 3.984 0.000 . 1 . . . . . 170 VAL HA . 50912 1 231 . 1 . 1 23 23 VAL HB H 1 1.980 0.000 . 1 . . . . . 170 VAL HB . 50912 1 232 . 1 . 1 23 23 VAL HG11 H 1 0.847 0.000 . 2 . . . . . 170 VAL HG11 . 50912 1 233 . 1 . 1 23 23 VAL HG12 H 1 0.847 0.000 . 2 . . . . . 170 VAL HG12 . 50912 1 234 . 1 . 1 23 23 VAL HG13 H 1 0.847 0.000 . 2 . . . . . 170 VAL HG13 . 50912 1 235 . 1 . 1 23 23 VAL HG21 H 1 0.840 0.000 . 2 . . . . . 170 VAL HG21 . 50912 1 236 . 1 . 1 23 23 VAL HG22 H 1 0.840 0.000 . 2 . . . . . 170 VAL HG22 . 50912 1 237 . 1 . 1 23 23 VAL HG23 H 1 0.840 0.000 . 2 . . . . . 170 VAL HG23 . 50912 1 238 . 1 . 1 23 23 VAL C C 13 176.530 0.000 . 1 . . . . . 170 VAL C . 50912 1 239 . 1 . 1 23 23 VAL CA C 13 65.400 0.000 . 1 . . . . . 170 VAL CA . 50912 1 240 . 1 . 1 23 23 VAL CB C 13 30.040 0.000 . 1 . . . . . 170 VAL CB . 50912 1 241 . 1 . 1 23 23 VAL CG1 C 13 22.903 0.000 . 2 . . . . . 170 VAL CG1 . 50912 1 242 . 1 . 1 23 23 VAL CG2 C 13 21.824 0.000 . 2 . . . . . 170 VAL CG2 . 50912 1 243 . 1 . 1 23 23 VAL N N 15 116.730 0.000 . 1 . . . . . 170 VAL N . 50912 1 244 . 1 . 1 24 24 THR H H 1 7.571 0.000 . 1 . . . . . 171 THR H . 50912 1 245 . 1 . 1 24 24 THR HG21 H 1 1.014 0.000 . 1 . . . . . 171 THR HG21 . 50912 1 246 . 1 . 1 24 24 THR HG22 H 1 1.014 0.000 . 1 . . . . . 171 THR HG22 . 50912 1 247 . 1 . 1 24 24 THR HG23 H 1 1.014 0.000 . 1 . . . . . 171 THR HG23 . 50912 1 248 . 1 . 1 24 24 THR C C 13 175.290 0.000 . 1 . . . . . 171 THR C . 50912 1 249 . 1 . 1 24 24 THR CA C 13 67.560 0.000 . 1 . . . . . 171 THR CA . 50912 1 250 . 1 . 1 24 24 THR CB C 13 68.610 0.000 . 1 . . . . . 171 THR CB . 50912 1 251 . 1 . 1 24 24 THR CG2 C 13 21.188 0.000 . 1 . . . . . 171 THR CG2 . 50912 1 252 . 1 . 1 24 24 THR N N 15 118.081 0.000 . 1 . . . . . 171 THR N . 50912 1 253 . 1 . 1 25 25 VAL H H 1 8.278 0.000 . 1 . . . . . 172 VAL H . 50912 1 254 . 1 . 1 25 25 VAL HA H 1 3.531 0.000 . 1 . . . . . 172 VAL HA . 50912 1 255 . 1 . 1 25 25 VAL HB H 1 2.196 0.000 . 1 . . . . . 172 VAL HB . 50912 1 256 . 1 . 1 25 25 VAL HG11 H 1 1.016 0.000 . 2 . . . . . 172 VAL HG11 . 50912 1 257 . 1 . 1 25 25 VAL HG12 H 1 1.016 0.000 . 2 . . . . . 172 VAL HG12 . 50912 1 258 . 1 . 1 25 25 VAL HG13 H 1 1.016 0.000 . 2 . . . . . 172 VAL HG13 . 50912 1 259 . 1 . 1 25 25 VAL HG21 H 1 0.913 0.000 . 2 . . . . . 172 VAL HG21 . 50912 1 260 . 1 . 1 25 25 VAL HG22 H 1 0.913 0.000 . 2 . . . . . 172 VAL HG22 . 50912 1 261 . 1 . 1 25 25 VAL HG23 H 1 0.913 0.000 . 2 . . . . . 172 VAL HG23 . 50912 1 262 . 1 . 1 25 25 VAL C C 13 176.610 0.000 . 1 . . . . . 172 VAL C . 50912 1 263 . 1 . 1 25 25 VAL CA C 13 66.470 0.000 . 1 . . . . . 172 VAL CA . 50912 1 264 . 1 . 1 25 25 VAL CB C 13 30.480 0.000 . 1 . . . . . 172 VAL CB . 50912 1 265 . 1 . 1 25 25 VAL CG1 C 13 23.461 0.000 . 1 . . . . . 172 VAL CG1 . 50912 1 266 . 1 . 1 25 25 VAL CG2 C 13 21.754 0.000 . 1 . . . . . 172 VAL CG2 . 50912 1 267 . 1 . 1 25 25 VAL N N 15 120.367 0.000 . 1 . . . . . 172 VAL N . 50912 1 268 . 1 . 1 26 26 ALA H H 1 8.320 0.000 . 1 . . . . . 173 ALA H . 50912 1 269 . 1 . 1 26 26 ALA HA H 1 3.951 0.022 . 1 . . . . . 173 ALA HA . 50912 1 270 . 1 . 1 26 26 ALA HB1 H 1 1.474 0.000 . 1 . . . . . 173 ALA HB1 . 50912 1 271 . 1 . 1 26 26 ALA HB2 H 1 1.474 0.000 . 1 . . . . . 173 ALA HB2 . 50912 1 272 . 1 . 1 26 26 ALA HB3 H 1 1.474 0.000 . 1 . . . . . 173 ALA HB3 . 50912 1 273 . 1 . 1 26 26 ALA C C 13 177.910 0.000 . 1 . . . . . 173 ALA C . 50912 1 274 . 1 . 1 26 26 ALA CA C 13 54.980 0.000 . 1 . . . . . 173 ALA CA . 50912 1 275 . 1 . 1 26 26 ALA CB C 13 17.600 0.000 . 1 . . . . . 173 ALA CB . 50912 1 276 . 1 . 1 26 26 ALA N N 15 121.434 0.000 . 1 . . . . . 173 ALA N . 50912 1 277 . 1 . 1 27 27 PHE H H 1 8.446 0.000 . 1 . . . . . 174 PHE H . 50912 1 278 . 1 . 1 27 27 PHE HA H 1 4.234 0.001 . 1 . . . . . 174 PHE HA . 50912 1 279 . 1 . 1 27 27 PHE HB2 H 1 3.239 0.000 . 2 . . . . . 174 PHE HB2 . 50912 1 280 . 1 . 1 27 27 PHE HB3 H 1 3.239 0.000 . 2 . . . . . 174 PHE HB3 . 50912 1 281 . 1 . 1 27 27 PHE C C 13 177.020 0.000 . 1 . . . . . 174 PHE C . 50912 1 282 . 1 . 1 27 27 PHE CA C 13 60.190 0.000 . 1 . . . . . 174 PHE CA . 50912 1 283 . 1 . 1 27 27 PHE CB C 13 38.080 0.000 . 1 . . . . . 174 PHE CB . 50912 1 284 . 1 . 1 27 27 PHE N N 15 117.797 0.000 . 1 . . . . . 174 PHE N . 50912 1 285 . 1 . 1 28 28 ILE H H 1 8.261 0.000 . 1 . . . . . 175 ILE H . 50912 1 286 . 1 . 1 28 28 ILE HA H 1 3.823 0.135 . 1 . . . . . 175 ILE HA . 50912 1 287 . 1 . 1 28 28 ILE HB H 1 2.159 0.000 . 1 . . . . . 175 ILE HB . 50912 1 288 . 1 . 1 28 28 ILE HG21 H 1 0.984 0.000 . 1 . . . . . 175 ILE HG21 . 50912 1 289 . 1 . 1 28 28 ILE HG22 H 1 0.984 0.000 . 1 . . . . . 175 ILE HG22 . 50912 1 290 . 1 . 1 28 28 ILE HG23 H 1 0.984 0.000 . 1 . . . . . 175 ILE HG23 . 50912 1 291 . 1 . 1 28 28 ILE HD11 H 1 0.861 0.000 . 1 . . . . . 175 ILE HD11 . 50912 1 292 . 1 . 1 28 28 ILE HD12 H 1 0.861 0.000 . 1 . . . . . 175 ILE HD12 . 50912 1 293 . 1 . 1 28 28 ILE HD13 H 1 0.861 0.000 . 1 . . . . . 175 ILE HD13 . 50912 1 294 . 1 . 1 28 28 ILE C C 13 177.180 0.000 . 1 . . . . . 175 ILE C . 50912 1 295 . 1 . 1 28 28 ILE CA C 13 65.190 0.000 . 1 . . . . . 175 ILE CA . 50912 1 296 . 1 . 1 28 28 ILE CB C 13 36.650 0.000 . 1 . . . . . 175 ILE CB . 50912 1 297 . 1 . 1 28 28 ILE CG2 C 13 17.557 0.000 . 1 . . . . . 175 ILE CG2 . 50912 1 298 . 1 . 1 28 28 ILE CD1 C 13 13.829 0.000 . 1 . . . . . 175 ILE CD1 . 50912 1 299 . 1 . 1 28 28 ILE N N 15 119.234 0.000 . 1 . . . . . 175 ILE N . 50912 1 300 . 1 . 1 29 29 ILE H H 1 8.396 0.000 . 1 . . . . . 176 ILE H . 50912 1 301 . 1 . 1 29 29 ILE HA H 1 3.654 0.003 . 1 . . . . . 176 ILE HA . 50912 1 302 . 1 . 1 29 29 ILE HB H 1 1.929 0.000 . 1 . . . . . 176 ILE HB . 50912 1 303 . 1 . 1 29 29 ILE HG21 H 1 0.853 0.000 . 1 . . . . . 176 ILE HG21 . 50912 1 304 . 1 . 1 29 29 ILE HG22 H 1 0.853 0.000 . 1 . . . . . 176 ILE HG22 . 50912 1 305 . 1 . 1 29 29 ILE HG23 H 1 0.853 0.000 . 1 . . . . . 176 ILE HG23 . 50912 1 306 . 1 . 1 29 29 ILE HD11 H 1 0.825 0.000 . 1 . . . . . 176 ILE HD11 . 50912 1 307 . 1 . 1 29 29 ILE HD12 H 1 0.825 0.000 . 1 . . . . . 176 ILE HD12 . 50912 1 308 . 1 . 1 29 29 ILE HD13 H 1 0.825 0.000 . 1 . . . . . 176 ILE HD13 . 50912 1 309 . 1 . 1 29 29 ILE C C 13 177.230 0.000 . 1 . . . . . 176 ILE C . 50912 1 310 . 1 . 1 29 29 ILE CA C 13 65.160 0.000 . 1 . . . . . 176 ILE CA . 50912 1 311 . 1 . 1 29 29 ILE CB C 13 36.620 0.000 . 1 . . . . . 176 ILE CB . 50912 1 312 . 1 . 1 29 29 ILE CG1 C 13 13.850 0.000 . 1 . . . . . 176 ILE CG1 . 50912 1 313 . 1 . 1 29 29 ILE CG2 C 13 17.265 0.000 . 1 . . . . . 176 ILE CG2 . 50912 1 314 . 1 . 1 29 29 ILE N N 15 119.291 0.000 . 1 . . . . . 176 ILE N . 50912 1 315 . 1 . 1 30 30 PHE H H 1 8.435 0.000 . 1 . . . . . 177 PHE H . 50912 1 316 . 1 . 1 30 30 PHE HA H 1 4.205 0.023 . 1 . . . . . 177 PHE HA . 50912 1 317 . 1 . 1 30 30 PHE HB2 H 1 3.239 0.000 . 2 . . . . . 177 PHE HB2 . 50912 1 318 . 1 . 1 30 30 PHE HB3 H 1 3.239 0.000 . 2 . . . . . 177 PHE HB3 . 50912 1 319 . 1 . 1 30 30 PHE C C 13 177.590 0.000 . 1 . . . . . 177 PHE C . 50912 1 320 . 1 . 1 30 30 PHE CA C 13 60.960 0.000 . 1 . . . . . 177 PHE CA . 50912 1 321 . 1 . 1 30 30 PHE CB C 13 38.150 0.000 . 1 . . . . . 177 PHE CB . 50912 1 322 . 1 . 1 30 30 PHE N N 15 119.671 0.000 . 1 . . . . . 177 PHE N . 50912 1 323 . 1 . 1 31 31 TRP H H 1 8.960 0.000 . 1 . . . . . 178 TRP H . 50912 1 324 . 1 . 1 31 31 TRP HA H 1 3.991 0.009 . 1 . . . . . 178 TRP HA . 50912 1 325 . 1 . 1 31 31 TRP HB2 H 1 3.046 0.001 . 2 . . . . . 178 TRP HB2 . 50912 1 326 . 1 . 1 31 31 TRP HB3 H 1 3.046 0.001 . 2 . . . . . 178 TRP HB3 . 50912 1 327 . 1 . 1 31 31 TRP C C 13 178.180 0.000 . 1 . . . . . 178 TRP C . 50912 1 328 . 1 . 1 31 31 TRP CA C 13 60.640 0.000 . 1 . . . . . 178 TRP CA . 50912 1 329 . 1 . 1 31 31 TRP CB C 13 28.450 0.000 . 1 . . . . . 178 TRP CB . 50912 1 330 . 1 . 1 31 31 TRP N N 15 123.356 0.000 . 1 . . . . . 178 TRP N . 50912 1 331 . 1 . 1 32 32 VAL H H 1 8.768 0.000 . 1 . . . . . 179 VAL H . 50912 1 332 . 1 . 1 32 32 VAL HA H 1 3.385 0.016 . 1 . . . . . 179 VAL HA . 50912 1 333 . 1 . 1 32 32 VAL HB H 1 2.253 0.009 . 1 . . . . . 179 VAL HB . 50912 1 334 . 1 . 1 32 32 VAL HG11 H 1 1.200 0.000 . 2 . . . . . 179 VAL HG11 . 50912 1 335 . 1 . 1 32 32 VAL HG12 H 1 1.200 0.000 . 2 . . . . . 179 VAL HG12 . 50912 1 336 . 1 . 1 32 32 VAL HG13 H 1 1.200 0.000 . 2 . . . . . 179 VAL HG13 . 50912 1 337 . 1 . 1 32 32 VAL HG21 H 1 0.952 0.000 . 2 . . . . . 179 VAL HG21 . 50912 1 338 . 1 . 1 32 32 VAL HG22 H 1 0.952 0.000 . 2 . . . . . 179 VAL HG22 . 50912 1 339 . 1 . 1 32 32 VAL HG23 H 1 0.952 0.000 . 2 . . . . . 179 VAL HG23 . 50912 1 340 . 1 . 1 32 32 VAL C C 13 178.180 0.000 . 1 . . . . . 179 VAL C . 50912 1 341 . 1 . 1 32 32 VAL CA C 13 65.770 0.000 . 1 . . . . . 179 VAL CA . 50912 1 342 . 1 . 1 32 32 VAL CB C 13 30.770 0.000 . 1 . . . . . 179 VAL CB . 50912 1 343 . 1 . 1 32 32 VAL CG1 C 13 23.182 0.000 . 1 . . . . . 179 VAL CG1 . 50912 1 344 . 1 . 1 32 32 VAL CG2 C 13 21.735 0.000 . 1 . . . . . 179 VAL CG2 . 50912 1 345 . 1 . 1 32 32 VAL N N 15 119.028 0.000 . 1 . . . . . 179 VAL N . 50912 1 346 . 1 . 1 33 33 ARG H H 1 8.275 0.000 . 1 . . . . . 180 ARG H . 50912 1 347 . 1 . 1 33 33 ARG HA H 1 3.983 0.009 . 1 . . . . . 180 ARG HA . 50912 1 348 . 1 . 1 33 33 ARG HB2 H 1 1.870 0.002 . 2 . . . . . 180 ARG HB2 . 50912 1 349 . 1 . 1 33 33 ARG HB3 H 1 1.870 0.002 . 2 . . . . . 180 ARG HB3 . 50912 1 350 . 1 . 1 33 33 ARG HG2 H 1 1.638 0.000 . 2 . . . . . 180 ARG HG2 . 50912 1 351 . 1 . 1 33 33 ARG HG3 H 1 1.638 0.000 . 2 . . . . . 180 ARG HG3 . 50912 1 352 . 1 . 1 33 33 ARG HD2 H 1 3.094 0.000 . 2 . . . . . 180 ARG HD2 . 50912 1 353 . 1 . 1 33 33 ARG HD3 H 1 3.094 0.000 . 2 . . . . . 180 ARG HD3 . 50912 1 354 . 1 . 1 33 33 ARG C C 13 177.980 0.000 . 1 . . . . . 180 ARG C . 50912 1 355 . 1 . 1 33 33 ARG CA C 13 57.940 0.000 . 1 . . . . . 180 ARG CA . 50912 1 356 . 1 . 1 33 33 ARG CB C 13 29.250 0.000 . 1 . . . . . 180 ARG CB . 50912 1 357 . 1 . 1 33 33 ARG N N 15 118.678 0.000 . 1 . . . . . 180 ARG N . 50912 1 358 . 1 . 1 34 34 SER H H 1 7.853 0.000 . 1 . . . . . 181 SER H . 50912 1 359 . 1 . 1 34 34 SER HA H 1 4.165 0.028 . 1 . . . . . 181 SER HA . 50912 1 360 . 1 . 1 34 34 SER HB2 H 1 3.701 0.000 . 2 . . . . . 181 SER HB2 . 50912 1 361 . 1 . 1 34 34 SER HB3 H 1 3.701 0.000 . 2 . . . . . 181 SER HB3 . 50912 1 362 . 1 . 1 34 34 SER C C 13 174.960 0.000 . 1 . . . . . 181 SER C . 50912 1 363 . 1 . 1 34 34 SER CA C 13 60.030 0.000 . 1 . . . . . 181 SER CA . 50912 1 364 . 1 . 1 34 34 SER CB C 13 62.820 0.000 . 1 . . . . . 181 SER CB . 50912 1 365 . 1 . 1 34 34 SER N N 15 115.382 0.000 . 1 . . . . . 181 SER N . 50912 1 366 . 1 . 1 35 35 LYS H H 1 7.582 0.000 . 1 . . . . . 182 LYS H . 50912 1 367 . 1 . 1 35 35 LYS HA H 1 4.087 0.000 . 1 . . . . . 182 LYS HA . 50912 1 368 . 1 . 1 35 35 LYS HB2 H 1 1.637 0.000 . 2 . . . . . 182 LYS HB2 . 50912 1 369 . 1 . 1 35 35 LYS HB3 H 1 1.637 0.000 . 2 . . . . . 182 LYS HB3 . 50912 1 370 . 1 . 1 35 35 LYS HG2 H 1 1.363 0.000 . 2 . . . . . 182 LYS HG2 . 50912 1 371 . 1 . 1 35 35 LYS HG3 H 1 1.363 0.000 . 2 . . . . . 182 LYS HG3 . 50912 1 372 . 1 . 1 35 35 LYS HD2 H 1 1.596 0.000 . 2 . . . . . 182 LYS HD2 . 50912 1 373 . 1 . 1 35 35 LYS HD3 H 1 1.596 0.000 . 2 . . . . . 182 LYS HD3 . 50912 1 374 . 1 . 1 35 35 LYS HE2 H 1 3.092 0.000 . 2 . . . . . 182 LYS HE2 . 50912 1 375 . 1 . 1 35 35 LYS HE3 H 1 3.092 0.000 . 2 . . . . . 182 LYS HE3 . 50912 1 376 . 1 . 1 35 35 LYS C C 13 177.070 0.000 . 1 . . . . . 182 LYS C . 50912 1 377 . 1 . 1 35 35 LYS CA C 13 56.070 0.000 . 1 . . . . . 182 LYS CA . 50912 1 378 . 1 . 1 35 35 LYS CB C 13 30.990 0.000 . 1 . . . . . 182 LYS CB . 50912 1 379 . 1 . 1 35 35 LYS N N 15 121.080 0.000 . 1 . . . . . 182 LYS N . 50912 1 380 . 1 . 1 36 36 ARG H H 1 7.755 0.000 . 1 . . . . . 183 ARG H . 50912 1 381 . 1 . 1 36 36 ARG HA H 1 4.162 0.000 . 1 . . . . . 183 ARG HA . 50912 1 382 . 1 . 1 36 36 ARG HG2 H 1 1.610 0.000 . 2 . . . . . 183 ARG HG2 . 50912 1 383 . 1 . 1 36 36 ARG HG3 H 1 1.610 0.000 . 2 . . . . . 183 ARG HG3 . 50912 1 384 . 1 . 1 36 36 ARG HD2 H 1 3.092 0.000 . 2 . . . . . 183 ARG HD2 . 50912 1 385 . 1 . 1 36 36 ARG HD3 H 1 3.092 0.000 . 2 . . . . . 183 ARG HD3 . 50912 1 386 . 1 . 1 36 36 ARG C C 13 176.310 0.000 . 1 . . . . . 183 ARG C . 50912 1 387 . 1 . 1 36 36 ARG CA C 13 56.130 0.000 . 1 . . . . . 183 ARG CA . 50912 1 388 . 1 . 1 36 36 ARG CB C 13 29.180 0.000 . 1 . . . . . 183 ARG CB . 50912 1 389 . 1 . 1 36 36 ARG N N 15 119.523 0.000 . 1 . . . . . 183 ARG N . 50912 1 390 . 1 . 1 37 37 SER H H 1 7.898 0.000 . 1 . . . . . 184 SER H . 50912 1 391 . 1 . 1 37 37 SER HA H 1 4.372 0.000 . 1 . . . . . 184 SER HA . 50912 1 392 . 1 . 1 37 37 SER HB2 H 1 3.880 0.000 . 2 . . . . . 184 SER HB2 . 50912 1 393 . 1 . 1 37 37 SER HB3 H 1 3.880 0.000 . 2 . . . . . 184 SER HB3 . 50912 1 394 . 1 . 1 37 37 SER C C 13 174.170 0.000 . 1 . . . . . 184 SER C . 50912 1 395 . 1 . 1 37 37 SER CA C 13 58.450 0.000 . 1 . . . . . 184 SER CA . 50912 1 396 . 1 . 1 37 37 SER CB C 13 62.890 0.000 . 1 . . . . . 184 SER CB . 50912 1 397 . 1 . 1 37 37 SER N N 15 115.509 0.000 . 1 . . . . . 184 SER N . 50912 1 398 . 1 . 1 38 38 ARG H H 1 7.974 0.000 . 1 . . . . . 185 ARG H . 50912 1 399 . 1 . 1 38 38 ARG HA H 1 4.299 0.000 . 1 . . . . . 185 ARG HA . 50912 1 400 . 1 . 1 38 38 ARG HB2 H 1 1.816 0.000 . 2 . . . . . 185 ARG HB2 . 50912 1 401 . 1 . 1 38 38 ARG HB3 H 1 1.816 0.000 . 2 . . . . . 185 ARG HB3 . 50912 1 402 . 1 . 1 38 38 ARG HG2 H 1 1.596 0.000 . 2 . . . . . 185 ARG HG2 . 50912 1 403 . 1 . 1 38 38 ARG HG3 H 1 1.596 0.000 . 2 . . . . . 185 ARG HG3 . 50912 1 404 . 1 . 1 38 38 ARG HD2 H 1 3.188 0.000 . 2 . . . . . 185 ARG HD2 . 50912 1 405 . 1 . 1 38 38 ARG HD3 H 1 3.188 0.000 . 2 . . . . . 185 ARG HD3 . 50912 1 406 . 1 . 1 38 38 ARG C C 13 175.580 0.000 . 1 . . . . . 185 ARG C . 50912 1 407 . 1 . 1 38 38 ARG CA C 13 55.520 0.000 . 1 . . . . . 185 ARG CA . 50912 1 408 . 1 . 1 38 38 ARG CB C 13 29.320 0.000 . 1 . . . . . 185 ARG CB . 50912 1 409 . 1 . 1 38 38 ARG N N 15 121.983 0.000 . 1 . . . . . 185 ARG N . 50912 1 410 . 1 . 1 39 39 LEU H H 1 7.953 0.000 . 1 . . . . . 186 LEU H . 50912 1 411 . 1 . 1 39 39 LEU HA H 1 4.334 0.000 . 1 . . . . . 186 LEU HA . 50912 1 412 . 1 . 1 39 39 LEU HB2 H 1 1.761 0.000 . 2 . . . . . 186 LEU HB2 . 50912 1 413 . 1 . 1 39 39 LEU HB3 H 1 1.761 0.000 . 2 . . . . . 186 LEU HB3 . 50912 1 414 . 1 . 1 39 39 LEU HG H 1 1.610 0.000 . 1 . . . . . 186 LEU HG . 50912 1 415 . 1 . 1 39 39 LEU HD11 H 1 0.880 0.000 . 2 . . . . . 186 LEU HD11 . 50912 1 416 . 1 . 1 39 39 LEU HD12 H 1 0.880 0.000 . 2 . . . . . 186 LEU HD12 . 50912 1 417 . 1 . 1 39 39 LEU HD13 H 1 0.880 0.000 . 2 . . . . . 186 LEU HD13 . 50912 1 418 . 1 . 1 39 39 LEU HD21 H 1 0.827 0.000 . 2 . . . . . 186 LEU HD21 . 50912 1 419 . 1 . 1 39 39 LEU HD22 H 1 0.827 0.000 . 2 . . . . . 186 LEU HD22 . 50912 1 420 . 1 . 1 39 39 LEU HD23 H 1 0.827 0.000 . 2 . . . . . 186 LEU HD23 . 50912 1 421 . 1 . 1 39 39 LEU C C 13 176.410 0.000 . 1 . . . . . 186 LEU C . 50912 1 422 . 1 . 1 39 39 LEU CA C 13 54.710 0.000 . 1 . . . . . 186 LEU CA . 50912 1 423 . 1 . 1 39 39 LEU CB C 13 41.330 0.000 . 1 . . . . . 186 LEU CB . 50912 1 424 . 1 . 1 39 39 LEU CD1 C 13 23.538 0.000 . 1 . . . . . 186 LEU CD1 . 50912 1 425 . 1 . 1 39 39 LEU CD2 C 13 23.436 0.000 . 1 . . . . . 186 LEU CD2 . 50912 1 426 . 1 . 1 39 39 LEU N N 15 121.980 0.000 . 1 . . . . . 186 LEU N . 50912 1 427 . 1 . 1 40 40 LEU H H 1 7.897 0.000 . 1 . . . . . 187 LEU H . 50912 1 428 . 1 . 1 40 40 LEU HA H 1 4.321 0.000 . 1 . . . . . 187 LEU HA . 50912 1 429 . 1 . 1 40 40 LEU HB2 H 1 1.788 0.000 . 2 . . . . . 187 LEU HB2 . 50912 1 430 . 1 . 1 40 40 LEU HB3 H 1 1.788 0.000 . 2 . . . . . 187 LEU HB3 . 50912 1 431 . 1 . 1 40 40 LEU HG H 1 1.610 0.000 . 1 . . . . . 187 LEU HG . 50912 1 432 . 1 . 1 40 40 LEU HD11 H 1 0.891 0.000 . 2 . . . . . 187 LEU HD11 . 50912 1 433 . 1 . 1 40 40 LEU HD12 H 1 0.891 0.000 . 2 . . . . . 187 LEU HD12 . 50912 1 434 . 1 . 1 40 40 LEU HD13 H 1 0.891 0.000 . 2 . . . . . 187 LEU HD13 . 50912 1 435 . 1 . 1 40 40 LEU HD21 H 1 0.872 0.000 . 2 . . . . . 187 LEU HD21 . 50912 1 436 . 1 . 1 40 40 LEU HD22 H 1 0.872 0.000 . 2 . . . . . 187 LEU HD22 . 50912 1 437 . 1 . 1 40 40 LEU HD23 H 1 0.872 0.000 . 2 . . . . . 187 LEU HD23 . 50912 1 438 . 1 . 1 40 40 LEU C C 13 175.570 0.000 . 1 . . . . . 187 LEU C . 50912 1 439 . 1 . 1 40 40 LEU CA C 13 54.310 0.000 . 1 . . . . . 187 LEU CA . 50912 1 440 . 1 . 1 40 40 LEU CB C 13 41.260 0.000 . 1 . . . . . 187 LEU CB . 50912 1 441 . 1 . 1 40 40 LEU CD1 C 13 25.150 0.000 . 1 . . . . . 187 LEU CD1 . 50912 1 442 . 1 . 1 40 40 LEU CD2 C 13 23.524 0.000 . 1 . . . . . 187 LEU CD2 . 50912 1 443 . 1 . 1 40 40 LEU N N 15 121.803 0.000 . 1 . . . . . 187 LEU N . 50912 1 444 . 1 . 1 41 41 HIS H H 1 7.712 0.000 . 1 . . . . . 188 HIS H . 50912 1 445 . 1 . 1 41 41 HIS HA H 1 4.356 0.000 . 1 . . . . . 188 HIS HA . 50912 1 446 . 1 . 1 41 41 HIS HB2 H 1 3.078 0.000 . 2 . . . . . 188 HIS HB2 . 50912 1 447 . 1 . 1 41 41 HIS HB3 H 1 3.078 0.000 . 2 . . . . . 188 HIS HB3 . 50912 1 448 . 1 . 1 41 41 HIS C C 13 178.360 0.000 . 1 . . . . . 188 HIS C . 50912 1 449 . 1 . 1 41 41 HIS CA C 13 56.260 0.000 . 1 . . . . . 188 HIS CA . 50912 1 450 . 1 . 1 41 41 HIS CB C 13 29.970 0.000 . 1 . . . . . 188 HIS CB . 50912 1 451 . 1 . 1 41 41 HIS N N 15 123.649 0.000 . 1 . . . . . 188 HIS N . 50912 1 stop_ save_