data_16544 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16544 _Entry.Title ; RECQL4 AMINO-TERMINAL DOMAIN ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-10-07 _Entry.Accession_date 2009-10-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'N-TERMINAL DOMAIN OF RECQL4' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Oliver Ohlenschlager . H.J. . 16544 2 Matthias Gorlach . . . 16544 3 Helmut Pospiech . . . 16544 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' . 16544 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA-REPLICATION . 16544 HELICASE . 16544 HOMEODOMAIN-LIKE . 16544 RECQL4 . 16544 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16544 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 16544 '15N chemical shifts' 52 16544 '1H chemical shifts' 377 16544 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 . . 2013-05-03 2009-10-07 update BMRB 'update entry citation' 16544 1 . . 2012-08-03 2009-10-07 original author 'original release' 16544 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KMU 'BMRB Entry Tracking System' 16544 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16544 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22730300 _Citation.Full_citation . _Citation.Title 'The N-terminus of the human RecQL4 helicase is a homeodomain-like DNA interaction motif.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 40 _Citation.Journal_issue 17 _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 8309 _Citation.Page_last 8324 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Oliver Ohlenschlager . . . 16544 1 2 Anja Kuhnert . . . 16544 1 3 Annerose Schneider . . . 16544 1 4 Sebastian Haumann . . . 16544 1 5 Peter Bellstedt . . . 16544 1 6 Heidi Keller . . . 16544 1 7 Hans-Peter Saluz . . . 16544 1 8 Peter Hortschansky . . . 16544 1 9 Frank Hanel . . . 16544 1 10 Frank Grosse . . . 16544 1 11 Matthias Gorlach . . . 16544 1 12 Helmut Pospiech . . . 16544 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16544 _Assembly.ID 1 _Assembly.Name RECQL4 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RECQL4NT 1 $RECQL4NT A . yes native no no . . . 16544 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RECQL4NT _Entity.Sf_category entity _Entity.Sf_framecode RECQL4NT _Entity.Entry_ID 16544 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RECQL4NT _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMERLRDVRERLQAWERAF RRQRGRRPSQDDVEAAPEET RALYREYRTLKRTTGQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-2 are non-native' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'RecQL4 N-terminal domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6850.708 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KMU . "Recql4 Amino-terminal Domain" . . . . . 100.00 56 100.00 100.00 3.68e-29 . . . . 16544 1 2 no DBJ BAA74453 . "DNA helicase [Homo sapiens]" . . . . . 96.43 1208 100.00 100.00 4.21e-25 . . . . 16544 1 3 no DBJ BAA86899 . "RECQL4 helicase [Homo sapiens]" . . . . . 96.43 1208 100.00 100.00 4.21e-25 . . . . 16544 1 4 no GB AAZ85145 . "RecQ protein-like 4 [Homo sapiens]" . . . . . 96.43 1208 100.00 100.00 4.21e-25 . . . . 16544 1 5 no GB EAW82071 . "RecQ protein-like 4, isoform CRA_b [Homo sapiens]" . . . . . 96.43 1208 100.00 100.00 4.21e-25 . . . . 16544 1 6 no REF NP_004251 . "ATP-dependent DNA helicase Q4 [Homo sapiens]" . . . . . 96.43 1208 100.00 100.00 4.21e-25 . . . . 16544 1 7 no REF XP_004047747 . "PREDICTED: ATP-dependent DNA helicase Q4 [Gorilla gorilla gorilla]" . . . . . 96.43 1210 98.15 100.00 1.44e-24 . . . . 16544 1 8 no REF XP_011515682 . "PREDICTED: ATP-dependent DNA helicase Q4 isoform X1 [Homo sapiens]" . . . . . 96.43 1233 100.00 100.00 3.91e-25 . . . . 16544 1 9 no REF XP_011515683 . "PREDICTED: ATP-dependent DNA helicase Q4 isoform X2 [Homo sapiens]" . . . . . 96.43 1201 100.00 100.00 4.44e-25 . . . . 16544 1 10 no REF XP_011515684 . "PREDICTED: ATP-dependent DNA helicase Q4 isoform X3 [Homo sapiens]" . . . . . 96.43 1169 100.00 100.00 3.99e-25 . . . . 16544 1 11 no SP O94761 . "RecName: Full=ATP-dependent DNA helicase Q4; AltName: Full=DNA helicase, RecQ-like type 4; Short=RecQ4; AltName: Full=RTS; AltN" . . . . . 96.43 1208 100.00 100.00 4.21e-25 . . . . 16544 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 16544 1 2 . SER . 16544 1 3 . MET . 16544 1 4 . GLU . 16544 1 5 . ARG . 16544 1 6 . LEU . 16544 1 7 . ARG . 16544 1 8 . ASP . 16544 1 9 . VAL . 16544 1 10 . ARG . 16544 1 11 . GLU . 16544 1 12 . ARG . 16544 1 13 . LEU . 16544 1 14 . GLN . 16544 1 15 . ALA . 16544 1 16 . TRP . 16544 1 17 . GLU . 16544 1 18 . ARG . 16544 1 19 . ALA . 16544 1 20 . PHE . 16544 1 21 . ARG . 16544 1 22 . ARG . 16544 1 23 . GLN . 16544 1 24 . ARG . 16544 1 25 . GLY . 16544 1 26 . ARG . 16544 1 27 . ARG . 16544 1 28 . PRO . 16544 1 29 . SER . 16544 1 30 . GLN . 16544 1 31 . ASP . 16544 1 32 . ASP . 16544 1 33 . VAL . 16544 1 34 . GLU . 16544 1 35 . ALA . 16544 1 36 . ALA . 16544 1 37 . PRO . 16544 1 38 . GLU . 16544 1 39 . GLU . 16544 1 40 . THR . 16544 1 41 . ARG . 16544 1 42 . ALA . 16544 1 43 . LEU . 16544 1 44 . TYR . 16544 1 45 . ARG . 16544 1 46 . GLU . 16544 1 47 . TYR . 16544 1 48 . ARG . 16544 1 49 . THR . 16544 1 50 . LEU . 16544 1 51 . LYS . 16544 1 52 . ARG . 16544 1 53 . THR . 16544 1 54 . THR . 16544 1 55 . GLY . 16544 1 56 . GLN . 16544 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 16544 1 . SER 2 2 16544 1 . MET 3 3 16544 1 . GLU 4 4 16544 1 . ARG 5 5 16544 1 . LEU 6 6 16544 1 . ARG 7 7 16544 1 . ASP 8 8 16544 1 . VAL 9 9 16544 1 . ARG 10 10 16544 1 . GLU 11 11 16544 1 . ARG 12 12 16544 1 . LEU 13 13 16544 1 . GLN 14 14 16544 1 . ALA 15 15 16544 1 . TRP 16 16 16544 1 . GLU 17 17 16544 1 . ARG 18 18 16544 1 . ALA 19 19 16544 1 . PHE 20 20 16544 1 . ARG 21 21 16544 1 . ARG 22 22 16544 1 . GLN 23 23 16544 1 . ARG 24 24 16544 1 . GLY 25 25 16544 1 . ARG 26 26 16544 1 . ARG 27 27 16544 1 . PRO 28 28 16544 1 . SER 29 29 16544 1 . GLN 30 30 16544 1 . ASP 31 31 16544 1 . ASP 32 32 16544 1 . VAL 33 33 16544 1 . GLU 34 34 16544 1 . ALA 35 35 16544 1 . ALA 36 36 16544 1 . PRO 37 37 16544 1 . GLU 38 38 16544 1 . GLU 39 39 16544 1 . THR 40 40 16544 1 . ARG 41 41 16544 1 . ALA 42 42 16544 1 . LEU 43 43 16544 1 . TYR 44 44 16544 1 . ARG 45 45 16544 1 . GLU 46 46 16544 1 . TYR 47 47 16544 1 . ARG 48 48 16544 1 . THR 49 49 16544 1 . LEU 50 50 16544 1 . LYS 51 51 16544 1 . ARG 52 52 16544 1 . THR 53 53 16544 1 . THR 54 54 16544 1 . GLY 55 55 16544 1 . GLN 56 56 16544 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 16544 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $RECQL4NT . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16544 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 16544 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $RECQL4NT . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . . . . . . . . . . . pGEX1lambdaT . . . . . . 16544 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16544 _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 RECQL4NT '[U-99% 15N]' . . 1 $RECQL4NT . . 1.2 . . mM . . . . 16544 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 16544 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16544 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16544 _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 RECQL4NT '[U-99% 13C; U-99% 15N]' . . 1 $RECQL4NT . . 1.0 . . mM . . . . 16544 2 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 16544 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 16544 2 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 16544 _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' 0.100 . M 16544 1 pH 7.4 . pH 16544 1 pressure 1 . atm 16544 1 temperature 293 . K 16544 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16544 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16544 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16544 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16544 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16544 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16544 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16544 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16544 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16544 3 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 16544 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16544 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 16544 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 16544 1 2 spectrometer_2 Bruker Avance . 750 . . . 16544 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 16544 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 1 3 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16544 1 4 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16544 1 6 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 1 7 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16544 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 16544 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '13c referencing: tms/10% dioxane' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 67.83 external direct 1.0 . . . . . . . . . 16544 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 16544 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 24.93 external direct 1.0 . . . . . . . . . 16544 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 16544 _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' . . . 16544 1 2 '2D 1H-13C HSQC' . . . 16544 1 3 '3D HNCACB' . . . 16544 1 5 '3D HNHA' . . . 16544 1 6 '3D HCCH-TOCSY' . . . 16544 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 16544 1 2 $CARA . . 16544 1 3 $CYANA . . 16544 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.933 0.020 . 1 . . . . 1 GLY HA2 . 16544 1 2 . 1 1 1 1 GLY HA3 H 1 3.933 0.020 . 1 . . . . 1 GLY HA3 . 16544 1 3 . 1 1 1 1 GLY CA C 13 60.910 0.400 . 1 . . . . 1 GLY CA . 16544 1 4 . 1 1 2 2 SER HA H 1 4.253 0.020 . 1 . . . . 2 SER HA . 16544 1 5 . 1 1 2 2 SER HB2 H 1 3.808 0.020 . 2 . . . . 2 SER HB2 . 16544 1 6 . 1 1 2 2 SER HB3 H 1 3.783 0.020 . 2 . . . . 2 SER HB3 . 16544 1 7 . 1 1 2 2 SER CA C 13 57.597 0.400 . 1 . . . . 2 SER CA . 16544 1 8 . 1 1 2 2 SER CB C 13 60.606 0.400 . 1 . . . . 2 SER CB . 16544 1 9 . 1 1 3 3 MET H H 1 8.743 0.020 . 1 . . . . 3 MET H . 16544 1 10 . 1 1 3 3 MET HA H 1 4.246 0.020 . 1 . . . . 3 MET HA . 16544 1 11 . 1 1 3 3 MET HB2 H 1 2.026 0.020 . 2 . . . . 3 MET HB2 . 16544 1 12 . 1 1 3 3 MET HB3 H 1 1.928 0.020 . 2 . . . . 3 MET HB3 . 16544 1 13 . 1 1 3 3 MET HE1 H 1 1.992 0.020 . 1 . . . . 3 MET HE1 . 16544 1 14 . 1 1 3 3 MET HE2 H 1 1.992 0.020 . 1 . . . . 3 MET HE2 . 16544 1 15 . 1 1 3 3 MET HE3 H 1 1.992 0.020 . 1 . . . . 3 MET HE3 . 16544 1 16 . 1 1 3 3 MET HG2 H 1 2.589 0.020 . 2 . . . . 3 MET HG2 . 16544 1 17 . 1 1 3 3 MET HG3 H 1 2.498 0.020 . 2 . . . . 3 MET HG3 . 16544 1 18 . 1 1 3 3 MET C C 13 175.783 0.400 . 1 . . . . 3 MET C . 16544 1 19 . 1 1 3 3 MET CA C 13 54.890 0.400 . 1 . . . . 3 MET CA . 16544 1 20 . 1 1 3 3 MET CB C 13 28.695 0.400 . 1 . . . . 3 MET CB . 16544 1 21 . 1 1 3 3 MET CE C 13 14.225 0.400 . 1 . . . . 3 MET CE . 16544 1 22 . 1 1 3 3 MET CG C 13 29.615 0.400 . 1 . . . . 3 MET CG . 16544 1 23 . 1 1 3 3 MET N N 15 121.496 0.400 . 1 . . . . 3 MET N . 16544 1 24 . 1 1 4 4 GLU H H 1 8.265 0.020 . 1 . . . . 4 GLU H . 16544 1 25 . 1 1 4 4 GLU HA H 1 3.890 0.020 . 1 . . . . 4 GLU HA . 16544 1 26 . 1 1 4 4 GLU HB2 H 1 2.028 0.020 . 2 . . . . 4 GLU HB2 . 16544 1 27 . 1 1 4 4 GLU HB3 H 1 1.912 0.020 . 2 . . . . 4 GLU HB3 . 16544 1 28 . 1 1 4 4 GLU HG2 H 1 2.376 0.020 . 2 . . . . 4 GLU HG2 . 16544 1 29 . 1 1 4 4 GLU HG3 H 1 2.130 0.020 . 2 . . . . 4 GLU HG3 . 16544 1 30 . 1 1 4 4 GLU C C 13 175.811 0.400 . 1 . . . . 4 GLU C . 16544 1 31 . 1 1 4 4 GLU CA C 13 57.412 0.400 . 1 . . . . 4 GLU CA . 16544 1 32 . 1 1 4 4 GLU CB C 13 25.872 0.400 . 1 . . . . 4 GLU CB . 16544 1 33 . 1 1 4 4 GLU CG C 13 34.454 0.400 . 1 . . . . 4 GLU CG . 16544 1 34 . 1 1 4 4 GLU N N 15 120.761 0.400 . 1 . . . . 4 GLU N . 16544 1 35 . 1 1 5 5 ARG H H 1 7.985 0.020 . 1 . . . . 5 ARG H . 16544 1 36 . 1 1 5 5 ARG HA H 1 4.111 0.020 . 1 . . . . 5 ARG HA . 16544 1 37 . 1 1 5 5 ARG HB2 H 1 1.898 0.020 . 2 . . . . 5 ARG HB2 . 16544 1 38 . 1 1 5 5 ARG HB3 H 1 1.824 0.020 . 2 . . . . 5 ARG HB3 . 16544 1 39 . 1 1 5 5 ARG HD2 H 1 3.250 0.020 . 2 . . . . 5 ARG HD2 . 16544 1 40 . 1 1 5 5 ARG HD3 H 1 2.983 0.020 . 2 . . . . 5 ARG HD3 . 16544 1 41 . 1 1 5 5 ARG HG2 H 1 1.713 0.020 . 2 . . . . 5 ARG HG2 . 16544 1 42 . 1 1 5 5 ARG HG3 H 1 1.488 0.020 . 2 . . . . 5 ARG HG3 . 16544 1 43 . 1 1 5 5 ARG C C 13 175.097 0.400 . 1 . . . . 5 ARG C . 16544 1 44 . 1 1 5 5 ARG CA C 13 55.249 0.400 . 1 . . . . 5 ARG CA . 16544 1 45 . 1 1 5 5 ARG CB C 13 26.614 0.400 . 1 . . . . 5 ARG CB . 16544 1 46 . 1 1 5 5 ARG CD C 13 40.228 0.400 . 1 . . . . 5 ARG CD . 16544 1 47 . 1 1 5 5 ARG CG C 13 23.664 0.400 . 1 . . . . 5 ARG CG . 16544 1 48 . 1 1 5 5 ARG N N 15 120.623 0.400 . 1 . . . . 5 ARG N . 16544 1 49 . 1 1 6 6 LEU H H 1 8.206 0.020 . 1 . . . . 6 LEU H . 16544 1 50 . 1 1 6 6 LEU HA H 1 3.888 0.020 . 1 . . . . 6 LEU HA . 16544 1 51 . 1 1 6 6 LEU HB2 H 1 1.927 0.020 . 2 . . . . 6 LEU HB2 . 16544 1 52 . 1 1 6 6 LEU HB3 H 1 1.512 0.020 . 2 . . . . 6 LEU HB3 . 16544 1 53 . 1 1 6 6 LEU HD11 H 1 0.801 0.020 . 1 . . . . 6 LEU HD11 . 16544 1 54 . 1 1 6 6 LEU HD12 H 1 0.801 0.020 . 1 . . . . 6 LEU HD12 . 16544 1 55 . 1 1 6 6 LEU HD13 H 1 0.801 0.020 . 1 . . . . 6 LEU HD13 . 16544 1 56 . 1 1 6 6 LEU HD21 H 1 0.801 0.020 . 1 . . . . 6 LEU HD21 . 16544 1 57 . 1 1 6 6 LEU HD22 H 1 0.801 0.020 . 1 . . . . 6 LEU HD22 . 16544 1 58 . 1 1 6 6 LEU HD23 H 1 0.801 0.020 . 1 . . . . 6 LEU HD23 . 16544 1 59 . 1 1 6 6 LEU HG H 1 1.540 0.020 . 1 . . . . 6 LEU HG . 16544 1 60 . 1 1 6 6 LEU C C 13 174.893 0.400 . 1 . . . . 6 LEU C . 16544 1 61 . 1 1 6 6 LEU CA C 13 55.898 0.400 . 1 . . . . 6 LEU CA . 16544 1 62 . 1 1 6 6 LEU CB C 13 38.542 0.400 . 1 . . . . 6 LEU CB . 16544 1 63 . 1 1 6 6 LEU CD1 C 13 23.328 0.400 . 1 . . . . 6 LEU CD1 . 16544 1 64 . 1 1 6 6 LEU CD2 C 13 21.745 0.400 . 1 . . . . 6 LEU CD2 . 16544 1 65 . 1 1 6 6 LEU CG C 13 24.524 0.400 . 1 . . . . 6 LEU CG . 16544 1 66 . 1 1 6 6 LEU N N 15 119.613 0.400 . 1 . . . . 6 LEU N . 16544 1 67 . 1 1 7 7 ARG H H 1 7.621 0.020 . 1 . . . . 7 ARG H . 16544 1 68 . 1 1 7 7 ARG HA H 1 3.846 0.020 . 1 . . . . 7 ARG HA . 16544 1 69 . 1 1 7 7 ARG HB2 H 1 1.910 0.020 . 2 . . . . 7 ARG HB2 . 16544 1 70 . 1 1 7 7 ARG HB3 H 1 1.850 0.020 . 2 . . . . 7 ARG HB3 . 16544 1 71 . 1 1 7 7 ARG HD2 H 1 3.132 0.020 . 2 . . . . 7 ARG HD2 . 16544 1 72 . 1 1 7 7 ARG HD3 H 1 3.087 0.020 . 2 . . . . 7 ARG HD3 . 16544 1 73 . 1 1 7 7 ARG HG2 H 1 1.742 0.020 . 2 . . . . 7 ARG HG2 . 16544 1 74 . 1 1 7 7 ARG HG3 H 1 1.470 0.020 . 2 . . . . 7 ARG HG3 . 16544 1 75 . 1 1 7 7 ARG C C 13 175.556 0.400 . 1 . . . . 7 ARG C . 16544 1 76 . 1 1 7 7 ARG CA C 13 57.021 0.400 . 1 . . . . 7 ARG CA . 16544 1 77 . 1 1 7 7 ARG CB C 13 26.989 0.400 . 1 . . . . 7 ARG CB . 16544 1 78 . 1 1 7 7 ARG CD C 13 40.729 0.400 . 1 . . . . 7 ARG CD . 16544 1 79 . 1 1 7 7 ARG CG C 13 24.345 0.400 . 1 . . . . 7 ARG CG . 16544 1 80 . 1 1 7 7 ARG N N 15 118.015 0.400 . 1 . . . . 7 ARG N . 16544 1 81 . 1 1 8 8 ASP H H 1 7.706 0.020 . 1 . . . . 8 ASP H . 16544 1 82 . 1 1 8 8 ASP HA H 1 4.284 0.020 . 1 . . . . 8 ASP HA . 16544 1 83 . 1 1 8 8 ASP HB2 H 1 2.719 0.020 . 2 . . . . 8 ASP HB2 . 16544 1 84 . 1 1 8 8 ASP HB3 H 1 2.693 0.020 . 2 . . . . 8 ASP HB3 . 16544 1 85 . 1 1 8 8 ASP C C 13 175.811 0.400 . 1 . . . . 8 ASP C . 16544 1 86 . 1 1 8 8 ASP CA C 13 54.642 0.400 . 1 . . . . 8 ASP CA . 16544 1 87 . 1 1 8 8 ASP CB C 13 38.702 0.400 . 1 . . . . 8 ASP CB . 16544 1 88 . 1 1 8 8 ASP N N 15 119.613 0.400 . 1 . . . . 8 ASP N . 16544 1 89 . 1 1 9 9 VAL H H 1 8.574 0.020 . 1 . . . . 9 VAL H . 16544 1 90 . 1 1 9 9 VAL HA H 1 3.347 0.020 . 1 . . . . 9 VAL HA . 16544 1 91 . 1 1 9 9 VAL HB H 1 2.034 0.020 . 1 . . . . 9 VAL HB . 16544 1 92 . 1 1 9 9 VAL HG11 H 1 0.867 0.020 . 2 . . . . 9 VAL HG11 . 16544 1 93 . 1 1 9 9 VAL HG12 H 1 0.867 0.020 . 2 . . . . 9 VAL HG12 . 16544 1 94 . 1 1 9 9 VAL HG13 H 1 0.867 0.020 . 2 . . . . 9 VAL HG13 . 16544 1 95 . 1 1 9 9 VAL HG21 H 1 0.829 0.020 . 2 . . . . 9 VAL HG21 . 16544 1 96 . 1 1 9 9 VAL HG22 H 1 0.829 0.020 . 2 . . . . 9 VAL HG22 . 16544 1 97 . 1 1 9 9 VAL HG23 H 1 0.829 0.020 . 2 . . . . 9 VAL HG23 . 16544 1 98 . 1 1 9 9 VAL C C 13 174.605 0.400 . 1 . . . . 9 VAL C . 16544 1 99 . 1 1 9 9 VAL CA C 13 64.130 0.400 . 1 . . . . 9 VAL CA . 16544 1 100 . 1 1 9 9 VAL CB C 13 29.099 0.400 . 1 . . . . 9 VAL CB . 16544 1 101 . 1 1 9 9 VAL CG1 C 13 20.212 0.400 . 1 . . . . 9 VAL CG1 . 16544 1 102 . 1 1 9 9 VAL CG2 C 13 19.543 0.400 . 1 . . . . 9 VAL CG2 . 16544 1 103 . 1 1 9 9 VAL N N 15 119.659 0.400 . 1 . . . . 9 VAL N . 16544 1 104 . 1 1 10 10 ARG H H 1 8.618 0.020 . 1 . . . . 10 ARG H . 16544 1 105 . 1 1 10 10 ARG HA H 1 3.415 0.020 . 1 . . . . 10 ARG HA . 16544 1 106 . 1 1 10 10 ARG HB2 H 1 1.932 0.020 . 2 . . . . 10 ARG HB2 . 16544 1 107 . 1 1 10 10 ARG HB3 H 1 1.836 0.020 . 2 . . . . 10 ARG HB3 . 16544 1 108 . 1 1 10 10 ARG HD2 H 1 3.070 0.020 . 1 . . . . 10 ARG HD2 . 16544 1 109 . 1 1 10 10 ARG HD3 H 1 3.070 0.020 . 1 . . . . 10 ARG HD3 . 16544 1 110 . 1 1 10 10 ARG HG2 H 1 1.641 0.020 . 1 . . . . 10 ARG HG2 . 16544 1 111 . 1 1 10 10 ARG HG3 H 1 1.641 0.020 . 1 . . . . 10 ARG HG3 . 16544 1 112 . 1 1 10 10 ARG C C 13 175.798 0.400 . 1 . . . . 10 ARG C . 16544 1 113 . 1 1 10 10 ARG CA C 13 57.180 0.400 . 1 . . . . 10 ARG CA . 16544 1 114 . 1 1 10 10 ARG CB C 13 27.454 0.400 . 1 . . . . 10 ARG CB . 16544 1 115 . 1 1 10 10 ARG CD C 13 40.906 0.400 . 1 . . . . 10 ARG CD . 16544 1 116 . 1 1 10 10 ARG CG C 13 24.639 0.400 . 1 . . . . 10 ARG CG . 16544 1 117 . 1 1 10 10 ARG N N 15 119.246 0.400 . 1 . . . . 10 ARG N . 16544 1 118 . 1 1 11 11 GLU H H 1 8.022 0.020 . 1 . . . . 11 GLU H . 16544 1 119 . 1 1 11 11 GLU HA H 1 3.949 0.020 . 1 . . . . 11 GLU HA . 16544 1 120 . 1 1 11 11 GLU HB2 H 1 2.124 0.020 . 2 . . . . 11 GLU HB2 . 16544 1 121 . 1 1 11 11 GLU HB3 H 1 2.047 0.020 . 2 . . . . 11 GLU HB3 . 16544 1 122 . 1 1 11 11 GLU HG2 H 1 2.388 0.020 . 2 . . . . 11 GLU HG2 . 16544 1 123 . 1 1 11 11 GLU HG3 H 1 2.241 0.020 . 2 . . . . 11 GLU HG3 . 16544 1 124 . 1 1 11 11 GLU C C 13 177.308 0.400 . 1 . . . . 11 GLU C . 16544 1 125 . 1 1 11 11 GLU CA C 13 56.980 0.400 . 1 . . . . 11 GLU CA . 16544 1 126 . 1 1 11 11 GLU CB C 13 26.481 0.400 . 1 . . . . 11 GLU CB . 16544 1 127 . 1 1 11 11 GLU CG C 13 33.741 0.400 . 1 . . . . 11 GLU CG . 16544 1 128 . 1 1 11 11 GLU N N 15 118.235 0.400 . 1 . . . . 11 GLU N . 16544 1 129 . 1 1 12 12 ARG H H 1 7.882 0.020 . 1 . . . . 12 ARG H . 16544 1 130 . 1 1 12 12 ARG HA H 1 4.051 0.020 . 1 . . . . 12 ARG HA . 16544 1 131 . 1 1 12 12 ARG HB2 H 1 1.814 0.020 . 2 . . . . 12 ARG HB2 . 16544 1 132 . 1 1 12 12 ARG HB3 H 1 1.756 0.020 . 2 . . . . 12 ARG HB3 . 16544 1 133 . 1 1 12 12 ARG HD2 H 1 3.118 0.020 . 1 . . . . 12 ARG HD2 . 16544 1 134 . 1 1 12 12 ARG HD3 H 1 3.118 0.020 . 1 . . . . 12 ARG HD3 . 16544 1 135 . 1 1 12 12 ARG HG2 H 1 1.735 0.020 . 1 . . . . 12 ARG HG2 . 16544 1 136 . 1 1 12 12 ARG HG3 H 1 1.735 0.020 . 1 . . . . 12 ARG HG3 . 16544 1 137 . 1 1 12 12 ARG C C 13 177.467 0.400 . 1 . . . . 12 ARG C . 16544 1 138 . 1 1 12 12 ARG CA C 13 56.722 0.400 . 1 . . . . 12 ARG CA . 16544 1 139 . 1 1 12 12 ARG CB C 13 28.037 0.400 . 1 . . . . 12 ARG CB . 16544 1 140 . 1 1 12 12 ARG CD C 13 40.925 0.400 . 1 . . . . 12 ARG CD . 16544 1 141 . 1 1 12 12 ARG CG C 13 25.077 0.400 . 1 . . . . 12 ARG CG . 16544 1 142 . 1 1 12 12 ARG N N 15 120.485 0.400 . 1 . . . . 12 ARG N . 16544 1 143 . 1 1 13 13 LEU H H 1 8.478 0.020 . 1 . . . . 13 LEU H . 16544 1 144 . 1 1 13 13 LEU HA H 1 3.959 0.020 . 1 . . . . 13 LEU HA . 16544 1 145 . 1 1 13 13 LEU HB2 H 1 1.445 0.020 . 2 . . . . 13 LEU HB2 . 16544 1 146 . 1 1 13 13 LEU HB3 H 1 1.045 0.020 . 2 . . . . 13 LEU HB3 . 16544 1 147 . 1 1 13 13 LEU HD11 H 1 -0.046 0.020 . 2 . . . . 13 LEU HD11 . 16544 1 148 . 1 1 13 13 LEU HD12 H 1 -0.046 0.020 . 2 . . . . 13 LEU HD12 . 16544 1 149 . 1 1 13 13 LEU HD13 H 1 -0.046 0.020 . 2 . . . . 13 LEU HD13 . 16544 1 150 . 1 1 13 13 LEU HD21 H 1 -0.103 0.020 . 2 . . . . 13 LEU HD21 . 16544 1 151 . 1 1 13 13 LEU HD22 H 1 -0.103 0.020 . 2 . . . . 13 LEU HD22 . 16544 1 152 . 1 1 13 13 LEU HD23 H 1 -0.103 0.020 . 2 . . . . 13 LEU HD23 . 16544 1 153 . 1 1 13 13 LEU HG H 1 1.250 0.020 . 1 . . . . 13 LEU HG . 16544 1 154 . 1 1 13 13 LEU C C 13 176.530 0.400 . 1 . . . . 13 LEU C . 16544 1 155 . 1 1 13 13 LEU CA C 13 55.413 0.400 . 1 . . . . 13 LEU CA . 16544 1 156 . 1 1 13 13 LEU CB C 13 38.928 0.400 . 1 . . . . 13 LEU CB . 16544 1 157 . 1 1 13 13 LEU CD1 C 13 22.274 0.400 . 1 . . . . 13 LEU CD1 . 16544 1 158 . 1 1 13 13 LEU CD2 C 13 19.707 0.400 . 1 . . . . 13 LEU CD2 . 16544 1 159 . 1 1 13 13 LEU CG C 13 23.034 0.400 . 1 . . . . 13 LEU CG . 16544 1 160 . 1 1 13 13 LEU N N 15 122.965 0.400 . 1 . . . . 13 LEU N . 16544 1 161 . 1 1 14 14 GLN H H 1 8.552 0.020 . 1 . . . . 14 GLN H . 16544 1 162 . 1 1 14 14 GLN HA H 1 3.902 0.020 . 1 . . . . 14 GLN HA . 16544 1 163 . 1 1 14 14 GLN HB2 H 1 2.115 0.020 . 2 . . . . 14 GLN HB2 . 16544 1 164 . 1 1 14 14 GLN HB3 H 1 1.943 0.020 . 2 . . . . 14 GLN HB3 . 16544 1 165 . 1 1 14 14 GLN HG2 H 1 2.476 0.020 . 2 . . . . 14 GLN HG2 . 16544 1 166 . 1 1 14 14 GLN HG3 H 1 2.273 0.020 . 2 . . . . 14 GLN HG3 . 16544 1 167 . 1 1 14 14 GLN C C 13 176.326 0.400 . 1 . . . . 14 GLN C . 16544 1 168 . 1 1 14 14 GLN CA C 13 56.439 0.400 . 1 . . . . 14 GLN CA . 16544 1 169 . 1 1 14 14 GLN CB C 13 25.337 0.400 . 1 . . . . 14 GLN CB . 16544 1 170 . 1 1 14 14 GLN CG C 13 31.957 0.400 . 1 . . . . 14 GLN CG . 16544 1 171 . 1 1 14 14 GLN N N 15 118.832 0.400 . 1 . . . . 14 GLN N . 16544 1 172 . 1 1 15 15 ALA H H 1 7.904 0.020 . 1 . . . . 15 ALA H . 16544 1 173 . 1 1 15 15 ALA HA H 1 4.035 0.020 . 1 . . . . 15 ALA HA . 16544 1 174 . 1 1 15 15 ALA HB1 H 1 1.501 0.020 . 1 . . . . 15 ALA HB1 . 16544 1 175 . 1 1 15 15 ALA HB2 H 1 1.501 0.020 . 1 . . . . 15 ALA HB2 . 16544 1 176 . 1 1 15 15 ALA HB3 H 1 1.501 0.020 . 1 . . . . 15 ALA HB3 . 16544 1 177 . 1 1 15 15 ALA C C 13 177.979 0.400 . 1 . . . . 15 ALA C . 16544 1 178 . 1 1 15 15 ALA CA C 13 52.679 0.400 . 1 . . . . 15 ALA CA . 16544 1 179 . 1 1 15 15 ALA CB C 13 15.032 0.400 . 1 . . . . 15 ALA CB . 16544 1 180 . 1 1 15 15 ALA N N 15 121.496 0.400 . 1 . . . . 15 ALA N . 16544 1 181 . 1 1 16 16 TRP H H 1 7.897 0.020 . 1 . . . . 16 TRP H . 16544 1 182 . 1 1 16 16 TRP HA H 1 4.183 0.020 . 1 . . . . 16 TRP HA . 16544 1 183 . 1 1 16 16 TRP HB2 H 1 3.537 0.020 . 2 . . . . 16 TRP HB2 . 16544 1 184 . 1 1 16 16 TRP HB3 H 1 3.269 0.020 . 2 . . . . 16 TRP HB3 . 16544 1 185 . 1 1 16 16 TRP HD1 H 1 7.290 0.020 . 1 . . . . 16 TRP HD1 . 16544 1 186 . 1 1 16 16 TRP HE3 H 1 7.640 0.020 . 1 . . . . 16 TRP HE3 . 16544 1 187 . 1 1 16 16 TRP HH2 H 1 6.410 0.020 . 1 . . . . 16 TRP HH2 . 16544 1 188 . 1 1 16 16 TRP HZ2 H 1 7.420 0.020 . 1 . . . . 16 TRP HZ2 . 16544 1 189 . 1 1 16 16 TRP HZ3 H 1 6.750 0.020 . 1 . . . . 16 TRP HZ3 . 16544 1 190 . 1 1 16 16 TRP C C 13 175.798 0.400 . 1 . . . . 16 TRP C . 16544 1 191 . 1 1 16 16 TRP CA C 13 60.266 0.400 . 1 . . . . 16 TRP CA . 16544 1 192 . 1 1 16 16 TRP CB C 13 24.967 0.400 . 1 . . . . 16 TRP CB . 16544 1 193 . 1 1 16 16 TRP CD1 C 13 124.400 0.400 . 1 . . . . 16 TRP CD1 . 16544 1 194 . 1 1 16 16 TRP CE3 C 13 118.300 0.400 . 1 . . . . 16 TRP CE3 . 16544 1 195 . 1 1 16 16 TRP CH2 C 13 120.800 0.400 . 1 . . . . 16 TRP CH2 . 16544 1 196 . 1 1 16 16 TRP CZ2 C 13 111.300 0.400 . 1 . . . . 16 TRP CZ2 . 16544 1 197 . 1 1 16 16 TRP CZ3 C 13 119.900 0.400 . 1 . . . . 16 TRP CZ3 . 16544 1 198 . 1 1 16 16 TRP N N 15 122.139 0.400 . 1 . . . . 16 TRP N . 16544 1 199 . 1 1 17 17 GLU H H 1 8.846 0.020 . 1 . . . . 17 GLU H . 16544 1 200 . 1 1 17 17 GLU HA H 1 3.330 0.020 . 1 . . . . 17 GLU HA . 16544 1 201 . 1 1 17 17 GLU HB2 H 1 2.139 0.020 . 2 . . . . 17 GLU HB2 . 16544 1 202 . 1 1 17 17 GLU HB3 H 1 1.872 0.020 . 2 . . . . 17 GLU HB3 . 16544 1 203 . 1 1 17 17 GLU HG2 H 1 2.243 0.020 . 1 . . . . 17 GLU HG2 . 16544 1 204 . 1 1 17 17 GLU HG3 H 1 2.243 0.020 . 1 . . . . 17 GLU HG3 . 16544 1 205 . 1 1 17 17 GLU C C 13 176.905 0.400 . 1 . . . . 17 GLU C . 16544 1 206 . 1 1 17 17 GLU CA C 13 57.629 0.400 . 1 . . . . 17 GLU CA . 16544 1 207 . 1 1 17 17 GLU CB C 13 26.480 0.400 . 1 . . . . 17 GLU CB . 16544 1 208 . 1 1 17 17 GLU CG C 13 33.813 0.400 . 1 . . . . 17 GLU CG . 16544 1 209 . 1 1 17 17 GLU N N 15 119.154 0.400 . 1 . . . . 17 GLU N . 16544 1 210 . 1 1 18 18 ARG H H 1 8.390 0.020 . 1 . . . . 18 ARG H . 16544 1 211 . 1 1 18 18 ARG HA H 1 3.879 0.020 . 1 . . . . 18 ARG HA . 16544 1 212 . 1 1 18 18 ARG HB2 H 1 1.744 0.020 . 1 . . . . 18 ARG HB2 . 16544 1 213 . 1 1 18 18 ARG HB3 H 1 1.744 0.020 . 1 . . . . 18 ARG HB3 . 16544 1 214 . 1 1 18 18 ARG HD2 H 1 3.077 0.020 . 1 . . . . 18 ARG HD2 . 16544 1 215 . 1 1 18 18 ARG HD3 H 1 3.077 0.020 . 1 . . . . 18 ARG HD3 . 16544 1 216 . 1 1 18 18 ARG HG2 H 1 1.463 0.020 . 1 . . . . 18 ARG HG2 . 16544 1 217 . 1 1 18 18 ARG HG3 H 1 1.463 0.020 . 1 . . . . 18 ARG HG3 . 16544 1 218 . 1 1 18 18 ARG C C 13 176.309 0.400 . 1 . . . . 18 ARG C . 16544 1 219 . 1 1 18 18 ARG CA C 13 57.047 0.400 . 1 . . . . 18 ARG CA . 16544 1 220 . 1 1 18 18 ARG CB C 13 27.727 0.400 . 1 . . . . 18 ARG CB . 16544 1 221 . 1 1 18 18 ARG CD C 13 40.755 0.400 . 1 . . . . 18 ARG CD . 16544 1 222 . 1 1 18 18 ARG CG C 13 25.200 0.400 . 1 . . . . 18 ARG CG . 16544 1 223 . 1 1 18 18 ARG N N 15 120.026 0.400 . 1 . . . . 18 ARG N . 16544 1 224 . 1 1 19 19 ALA H H 1 7.691 0.020 . 1 . . . . 19 ALA H . 16544 1 225 . 1 1 19 19 ALA HA H 1 3.925 0.020 . 1 . . . . 19 ALA HA . 16544 1 226 . 1 1 19 19 ALA HB1 H 1 1.330 0.020 . 1 . . . . 19 ALA HB1 . 16544 1 227 . 1 1 19 19 ALA HB2 H 1 1.330 0.020 . 1 . . . . 19 ALA HB2 . 16544 1 228 . 1 1 19 19 ALA HB3 H 1 1.330 0.020 . 1 . . . . 19 ALA HB3 . 16544 1 229 . 1 1 19 19 ALA C C 13 176.854 0.400 . 1 . . . . 19 ALA C . 16544 1 230 . 1 1 19 19 ALA CA C 13 52.329 0.400 . 1 . . . . 19 ALA CA . 16544 1 231 . 1 1 19 19 ALA CB C 13 14.905 0.400 . 1 . . . . 19 ALA CB . 16544 1 232 . 1 1 19 19 ALA N N 15 123.516 0.400 . 1 . . . . 19 ALA N . 16544 1 233 . 1 1 20 20 PHE H H 1 8.257 0.020 . 1 . . . . 20 PHE H . 16544 1 234 . 1 1 20 20 PHE HA H 1 3.569 0.020 . 1 . . . . 20 PHE HA . 16544 1 235 . 1 1 20 20 PHE HB2 H 1 2.637 0.020 . 2 . . . . 20 PHE HB2 . 16544 1 236 . 1 1 20 20 PHE HB3 H 1 1.787 0.020 . 2 . . . . 20 PHE HB3 . 16544 1 237 . 1 1 20 20 PHE HD1 H 1 6.820 0.020 . 1 . . . . 20 PHE HD1 . 16544 1 238 . 1 1 20 20 PHE HE1 H 1 6.360 0.020 . 1 . . . . 20 PHE HE1 . 16544 1 239 . 1 1 20 20 PHE HZ H 1 6.670 0.020 . 1 . . . . 20 PHE HZ . 16544 1 240 . 1 1 20 20 PHE C C 13 174.860 0.400 . 1 . . . . 20 PHE C . 16544 1 241 . 1 1 20 20 PHE CA C 13 58.535 0.400 . 1 . . . . 20 PHE CA . 16544 1 242 . 1 1 20 20 PHE CB C 13 36.017 0.400 . 1 . . . . 20 PHE CB . 16544 1 243 . 1 1 20 20 PHE CD1 C 13 130.100 0.400 . 1 . . . . 20 PHE CD1 . 16544 1 244 . 1 1 20 20 PHE CE1 C 13 116.000 0.400 . 1 . . . . 20 PHE CE1 . 16544 1 245 . 1 1 20 20 PHE CZ C 13 115.100 0.400 . 1 . . . . 20 PHE CZ . 16544 1 246 . 1 1 20 20 PHE N N 15 121.725 0.400 . 1 . . . . 20 PHE N . 16544 1 247 . 1 1 21 21 ARG H H 1 8.125 0.020 . 1 . . . . 21 ARG H . 16544 1 248 . 1 1 21 21 ARG HA H 1 4.150 0.020 . 1 . . . . 21 ARG HA . 16544 1 249 . 1 1 21 21 ARG HB2 H 1 1.795 0.020 . 2 . . . . 21 ARG HB2 . 16544 1 250 . 1 1 21 21 ARG HB3 H 1 1.697 0.020 . 2 . . . . 21 ARG HB3 . 16544 1 251 . 1 1 21 21 ARG HD2 H 1 3.094 0.020 . 1 . . . . 21 ARG HD2 . 16544 1 252 . 1 1 21 21 ARG HD3 H 1 3.094 0.020 . 1 . . . . 21 ARG HD3 . 16544 1 253 . 1 1 21 21 ARG HG2 H 1 1.454 0.020 . 1 . . . . 21 ARG HG2 . 16544 1 254 . 1 1 21 21 ARG HG3 H 1 1.454 0.020 . 1 . . . . 21 ARG HG3 . 16544 1 255 . 1 1 21 21 ARG C C 13 177.280 0.400 . 1 . . . . 21 ARG C . 16544 1 256 . 1 1 21 21 ARG CA C 13 55.898 0.400 . 1 . . . . 21 ARG CA . 16544 1 257 . 1 1 21 21 ARG CB C 13 27.383 0.400 . 1 . . . . 21 ARG CB . 16544 1 258 . 1 1 21 21 ARG CD C 13 40.647 0.400 . 1 . . . . 21 ARG CD . 16544 1 259 . 1 1 21 21 ARG CG C 13 24.397 0.400 . 1 . . . . 21 ARG CG . 16544 1 260 . 1 1 21 21 ARG N N 15 119.337 0.400 . 1 . . . . 21 ARG N . 16544 1 261 . 1 1 22 22 ARG H H 1 7.779 0.020 . 1 . . . . 22 ARG H . 16544 1 262 . 1 1 22 22 ARG HA H 1 3.902 0.020 . 1 . . . . 22 ARG HA . 16544 1 263 . 1 1 22 22 ARG HB2 H 1 1.803 0.020 . 1 . . . . 22 ARG HB2 . 16544 1 264 . 1 1 22 22 ARG HB3 H 1 1.803 0.020 . 1 . . . . 22 ARG HB3 . 16544 1 265 . 1 1 22 22 ARG HD2 H 1 3.105 0.020 . 1 . . . . 22 ARG HD2 . 16544 1 266 . 1 1 22 22 ARG HD3 H 1 3.105 0.020 . 1 . . . . 22 ARG HD3 . 16544 1 267 . 1 1 22 22 ARG HG2 H 1 1.478 0.020 . 1 . . . . 22 ARG HG2 . 16544 1 268 . 1 1 22 22 ARG HG3 H 1 1.478 0.020 . 1 . . . . 22 ARG HG3 . 16544 1 269 . 1 1 22 22 ARG C C 13 175.201 0.400 . 1 . . . . 22 ARG C . 16544 1 270 . 1 1 22 22 ARG CA C 13 56.277 0.400 . 1 . . . . 22 ARG CA . 16544 1 271 . 1 1 22 22 ARG CB C 13 27.346 0.400 . 1 . . . . 22 ARG CB . 16544 1 272 . 1 1 22 22 ARG CD C 13 40.593 0.400 . 1 . . . . 22 ARG CD . 16544 1 273 . 1 1 22 22 ARG CG C 13 24.657 0.400 . 1 . . . . 22 ARG CG . 16544 1 274 . 1 1 22 22 ARG N N 15 119.751 0.400 . 1 . . . . 22 ARG N . 16544 1 275 . 1 1 23 23 GLN H H 1 7.720 0.020 . 1 . . . . 23 GLN H . 16544 1 276 . 1 1 23 23 GLN HA H 1 3.982 0.020 . 1 . . . . 23 GLN HA . 16544 1 277 . 1 1 23 23 GLN HB2 H 1 1.815 0.020 . 1 . . . . 23 GLN HB2 . 16544 1 278 . 1 1 23 23 GLN HB3 H 1 1.815 0.020 . 1 . . . . 23 GLN HB3 . 16544 1 279 . 1 1 23 23 GLN HG2 H 1 2.305 0.020 . 2 . . . . 23 GLN HG2 . 16544 1 280 . 1 1 23 23 GLN HG3 H 1 2.104 0.020 . 2 . . . . 23 GLN HG3 . 16544 1 281 . 1 1 23 23 GLN C C 13 175.116 0.400 . 1 . . . . 23 GLN C . 16544 1 282 . 1 1 23 23 GLN CA C 13 55.224 0.400 . 1 . . . . 23 GLN CA . 16544 1 283 . 1 1 23 23 GLN CB C 13 27.082 0.400 . 1 . . . . 23 GLN CB . 16544 1 284 . 1 1 23 23 GLN CG C 13 31.091 0.400 . 1 . . . . 23 GLN CG . 16544 1 285 . 1 1 23 23 GLN N N 15 116.466 0.400 . 1 . . . . 23 GLN N . 16544 1 286 . 1 1 24 24 ARG H H 1 8.574 0.020 . 1 . . . . 24 ARG H . 16544 1 287 . 1 1 24 24 ARG HA H 1 4.194 0.020 . 1 . . . . 24 ARG HA . 16544 1 288 . 1 1 24 24 ARG HB2 H 1 1.360 0.020 . 2 . . . . 24 ARG HB2 . 16544 1 289 . 1 1 24 24 ARG HB3 H 1 1.114 0.020 . 2 . . . . 24 ARG HB3 . 16544 1 290 . 1 1 24 24 ARG HD2 H 1 2.633 0.020 . 2 . . . . 24 ARG HD2 . 16544 1 291 . 1 1 24 24 ARG HD3 H 1 2.460 0.020 . 2 . . . . 24 ARG HD3 . 16544 1 292 . 1 1 24 24 ARG HG2 H 1 0.755 0.020 . 2 . . . . 24 ARG HG2 . 16544 1 293 . 1 1 24 24 ARG HG3 H 1 0.342 0.020 . 2 . . . . 24 ARG HG3 . 16544 1 294 . 1 1 24 24 ARG C C 13 175.389 0.400 . 1 . . . . 24 ARG C . 16544 1 295 . 1 1 24 24 ARG CA C 13 51.917 0.400 . 1 . . . . 24 ARG CA . 16544 1 296 . 1 1 24 24 ARG CB C 13 27.874 0.400 . 1 . . . . 24 ARG CB . 16544 1 297 . 1 1 24 24 ARG CD C 13 38.711 0.400 . 1 . . . . 24 ARG CD . 16544 1 298 . 1 1 24 24 ARG CG C 13 22.686 0.400 . 1 . . . . 24 ARG CG . 16544 1 299 . 1 1 24 24 ARG N N 15 114.056 0.400 . 1 . . . . 24 ARG N . 16544 1 300 . 1 1 25 25 GLY H H 1 7.977 0.020 . 1 . . . . 25 GLY H . 16544 1 301 . 1 1 25 25 GLY HA2 H 1 3.967 0.020 . 2 . . . . 25 GLY HA2 . 16544 1 302 . 1 1 25 25 GLY HA3 H 1 3.729 0.020 . 2 . . . . 25 GLY HA3 . 16544 1 303 . 1 1 25 25 GLY C C 13 169.919 0.400 . 1 . . . . 25 GLY C . 16544 1 304 . 1 1 25 25 GLY CA C 13 43.245 0.400 . 1 . . . . 25 GLY CA . 16544 1 305 . 1 1 25 25 GLY N N 15 107.649 0.400 . 1 . . . . 25 GLY N . 16544 1 306 . 1 1 26 26 ARG H H 1 7.387 0.020 . 1 . . . . 26 ARG H . 16544 1 307 . 1 1 26 26 ARG HA H 1 4.628 0.020 . 1 . . . . 26 ARG HA . 16544 1 308 . 1 1 26 26 ARG HB2 H 1 1.892 0.020 . 2 . . . . 26 ARG HB2 . 16544 1 309 . 1 1 26 26 ARG HB3 H 1 1.650 0.020 . 2 . . . . 26 ARG HB3 . 16544 1 310 . 1 1 26 26 ARG HD2 H 1 3.063 0.020 . 1 . . . . 26 ARG HD2 . 16544 1 311 . 1 1 26 26 ARG HD3 H 1 3.063 0.020 . 1 . . . . 26 ARG HD3 . 16544 1 312 . 1 1 26 26 ARG HG2 H 1 1.292 0.020 . 2 . . . . 26 ARG HG2 . 16544 1 313 . 1 1 26 26 ARG HG3 H 1 1.190 0.020 . 2 . . . . 26 ARG HG3 . 16544 1 314 . 1 1 26 26 ARG C C 13 170.839 0.400 . 1 . . . . 26 ARG C . 16544 1 315 . 1 1 26 26 ARG CA C 13 50.755 0.400 . 1 . . . . 26 ARG CA . 16544 1 316 . 1 1 26 26 ARG CB C 13 28.860 0.400 . 1 . . . . 26 ARG CB . 16544 1 317 . 1 1 26 26 ARG CD C 13 40.325 0.400 . 1 . . . . 26 ARG CD . 16544 1 318 . 1 1 26 26 ARG CG C 13 22.859 0.400 . 1 . . . . 26 ARG CG . 16544 1 319 . 1 1 26 26 ARG N N 15 112.632 0.400 . 1 . . . . 26 ARG N . 16544 1 320 . 1 1 27 27 ARG H H 1 8.441 0.020 . 1 . . . . 27 ARG H . 16544 1 321 . 1 1 27 27 ARG HA H 1 4.269 0.020 . 1 . . . . 27 ARG HA . 16544 1 322 . 1 1 27 27 ARG HB2 H 1 1.711 0.020 . 2 . . . . 27 ARG HB2 . 16544 1 323 . 1 1 27 27 ARG HB3 H 1 1.587 0.020 . 2 . . . . 27 ARG HB3 . 16544 1 324 . 1 1 27 27 ARG HD2 H 1 3.098 0.020 . 1 . . . . 27 ARG HD2 . 16544 1 325 . 1 1 27 27 ARG HD3 H 1 3.098 0.020 . 1 . . . . 27 ARG HD3 . 16544 1 326 . 1 1 27 27 ARG HG2 H 1 1.612 0.020 . 1 . . . . 27 ARG HG2 . 16544 1 327 . 1 1 27 27 ARG HG3 H 1 1.612 0.020 . 1 . . . . 27 ARG HG3 . 16544 1 328 . 1 1 27 27 ARG C C 13 171.827 0.400 . 1 . . . . 27 ARG C . 16544 1 329 . 1 1 27 27 ARG CA C 13 51.938 0.400 . 1 . . . . 27 ARG CA . 16544 1 330 . 1 1 27 27 ARG CB C 13 26.519 0.400 . 1 . . . . 27 ARG CB . 16544 1 331 . 1 1 27 27 ARG CD C 13 40.792 0.400 . 1 . . . . 27 ARG CD . 16544 1 332 . 1 1 27 27 ARG CG C 13 25.159 0.400 . 1 . . . . 27 ARG CG . 16544 1 333 . 1 1 27 27 ARG N N 15 118.740 0.400 . 1 . . . . 27 ARG N . 16544 1 334 . 1 1 28 28 PRO HA H 1 4.118 0.020 . 1 . . . . 28 PRO HA . 16544 1 335 . 1 1 28 28 PRO HB2 H 1 1.388 0.020 . 2 . . . . 28 PRO HB2 . 16544 1 336 . 1 1 28 28 PRO HB3 H 1 0.243 0.020 . 2 . . . . 28 PRO HB3 . 16544 1 337 . 1 1 28 28 PRO HD2 H 1 3.585 0.020 . 2 . . . . 28 PRO HD2 . 16544 1 338 . 1 1 28 28 PRO HD3 H 1 3.345 0.020 . 2 . . . . 28 PRO HD3 . 16544 1 339 . 1 1 28 28 PRO HG2 H 1 1.892 0.020 . 2 . . . . 28 PRO HG2 . 16544 1 340 . 1 1 28 28 PRO HG3 H 1 1.321 0.020 . 2 . . . . 28 PRO HG3 . 16544 1 341 . 1 1 28 28 PRO C C 13 174.059 0.400 . 1 . . . . 28 PRO C . 16544 1 342 . 1 1 28 28 PRO CA C 13 59.827 0.400 . 1 . . . . 28 PRO CA . 16544 1 343 . 1 1 28 28 PRO CB C 13 27.993 0.400 . 1 . . . . 28 PRO CB . 16544 1 344 . 1 1 28 28 PRO CD C 13 46.474 0.400 . 1 . . . . 28 PRO CD . 16544 1 345 . 1 1 28 28 PRO CG C 13 24.516 0.400 . 1 . . . . 28 PRO CG . 16544 1 346 . 1 1 29 29 SER H H 1 10.009 0.020 . 1 . . . . 29 SER H . 16544 1 347 . 1 1 29 29 SER HA H 1 4.603 0.020 . 1 . . . . 29 SER HA . 16544 1 348 . 1 1 29 29 SER HB2 H 1 4.201 0.020 . 2 . . . . 29 SER HB2 . 16544 1 349 . 1 1 29 29 SER HB3 H 1 3.838 0.020 . 2 . . . . 29 SER HB3 . 16544 1 350 . 1 1 29 29 SER C C 13 172.833 0.400 . 1 . . . . 29 SER C . 16544 1 351 . 1 1 29 29 SER CA C 13 53.501 0.400 . 1 . . . . 29 SER CA . 16544 1 352 . 1 1 29 29 SER CB C 13 63.644 0.400 . 1 . . . . 29 SER CB . 16544 1 353 . 1 1 29 29 SER N N 15 121.955 0.400 . 1 . . . . 29 SER N . 16544 1 354 . 1 1 30 30 GLN H H 1 8.824 0.020 . 1 . . . . 30 GLN H . 16544 1 355 . 1 1 30 30 GLN HA H 1 3.772 0.020 . 1 . . . . 30 GLN HA . 16544 1 356 . 1 1 30 30 GLN HB2 H 1 2.022 0.020 . 2 . . . . 30 GLN HB2 . 16544 1 357 . 1 1 30 30 GLN HB3 H 1 1.898 0.020 . 2 . . . . 30 GLN HB3 . 16544 1 358 . 1 1 30 30 GLN HG2 H 1 2.280 0.020 . 1 . . . . 30 GLN HG2 . 16544 1 359 . 1 1 30 30 GLN HG3 H 1 2.280 0.020 . 1 . . . . 30 GLN HG3 . 16544 1 360 . 1 1 30 30 GLN C C 13 175.252 0.400 . 1 . . . . 30 GLN C . 16544 1 361 . 1 1 30 30 GLN CA C 13 56.507 0.400 . 1 . . . . 30 GLN CA . 16544 1 362 . 1 1 30 30 GLN CB C 13 24.968 0.400 . 1 . . . . 30 GLN CB . 16544 1 363 . 1 1 30 30 GLN CG C 13 30.604 0.400 . 1 . . . . 30 GLN CG . 16544 1 364 . 1 1 30 30 GLN N N 15 120.577 0.400 . 1 . . . . 30 GLN N . 16544 1 365 . 1 1 31 31 ASP H H 1 8.051 0.020 . 1 . . . . 31 ASP H . 16544 1 366 . 1 1 31 31 ASP HA H 1 4.212 0.020 . 1 . . . . 31 ASP HA . 16544 1 367 . 1 1 31 31 ASP HB2 H 1 2.495 0.020 . 2 . . . . 31 ASP HB2 . 16544 1 368 . 1 1 31 31 ASP HB3 H 1 2.327 0.020 . 2 . . . . 31 ASP HB3 . 16544 1 369 . 1 1 31 31 ASP C C 13 176.138 0.400 . 1 . . . . 31 ASP C . 16544 1 370 . 1 1 31 31 ASP CA C 13 54.356 0.400 . 1 . . . . 31 ASP CA . 16544 1 371 . 1 1 31 31 ASP CB C 13 37.530 0.400 . 1 . . . . 31 ASP CB . 16544 1 372 . 1 1 31 31 ASP N N 15 117.638 0.400 . 1 . . . . 31 ASP N . 16544 1 373 . 1 1 32 32 ASP H H 1 7.353 0.020 . 1 . . . . 32 ASP H . 16544 1 374 . 1 1 32 32 ASP HA H 1 4.373 0.020 . 1 . . . . 32 ASP HA . 16544 1 375 . 1 1 32 32 ASP HB2 H 1 2.693 0.020 . 2 . . . . 32 ASP HB2 . 16544 1 376 . 1 1 32 32 ASP HB3 H 1 2.525 0.020 . 2 . . . . 32 ASP HB3 . 16544 1 377 . 1 1 32 32 ASP C C 13 175.896 0.400 . 1 . . . . 32 ASP C . 16544 1 378 . 1 1 32 32 ASP CA C 13 54.601 0.400 . 1 . . . . 32 ASP CA . 16544 1 379 . 1 1 32 32 ASP CB C 13 38.683 0.400 . 1 . . . . 32 ASP CB . 16544 1 380 . 1 1 32 32 ASP N N 15 119.143 0.400 . 1 . . . . 32 ASP N . 16544 1 381 . 1 1 33 33 VAL H H 1 7.603 0.020 . 1 . . . . 33 VAL H . 16544 1 382 . 1 1 33 33 VAL HA H 1 3.125 0.020 . 1 . . . . 33 VAL HA . 16544 1 383 . 1 1 33 33 VAL HB H 1 1.732 0.020 . 1 . . . . 33 VAL HB . 16544 1 384 . 1 1 33 33 VAL HG11 H 1 0.342 0.020 . 2 . . . . 33 VAL HG11 . 16544 1 385 . 1 1 33 33 VAL HG12 H 1 0.342 0.020 . 2 . . . . 33 VAL HG12 . 16544 1 386 . 1 1 33 33 VAL HG13 H 1 0.342 0.020 . 2 . . . . 33 VAL HG13 . 16544 1 387 . 1 1 33 33 VAL HG21 H 1 0.142 0.020 . 2 . . . . 33 VAL HG21 . 16544 1 388 . 1 1 33 33 VAL HG22 H 1 0.142 0.020 . 2 . . . . 33 VAL HG22 . 16544 1 389 . 1 1 33 33 VAL HG23 H 1 0.142 0.020 . 2 . . . . 33 VAL HG23 . 16544 1 390 . 1 1 33 33 VAL C C 13 175.099 0.400 . 1 . . . . 33 VAL C . 16544 1 391 . 1 1 33 33 VAL CA C 13 63.917 0.400 . 1 . . . . 33 VAL CA . 16544 1 392 . 1 1 33 33 VAL CB C 13 28.355 0.400 . 1 . . . . 33 VAL CB . 16544 1 393 . 1 1 33 33 VAL CG1 C 13 19.184 0.400 . 1 . . . . 33 VAL CG1 . 16544 1 394 . 1 1 33 33 VAL CG2 C 13 18.291 0.400 . 1 . . . . 33 VAL CG2 . 16544 1 395 . 1 1 33 33 VAL N N 15 121.174 0.400 . 1 . . . . 33 VAL N . 16544 1 396 . 1 1 34 34 GLU H H 1 7.579 0.020 . 1 . . . . 34 GLU H . 16544 1 397 . 1 1 34 34 GLU HA H 1 3.797 0.020 . 1 . . . . 34 GLU HA . 16544 1 398 . 1 1 34 34 GLU HB2 H 1 1.957 0.020 . 2 . . . . 34 GLU HB2 . 16544 1 399 . 1 1 34 34 GLU HB3 H 1 1.861 0.020 . 2 . . . . 34 GLU HB3 . 16544 1 400 . 1 1 34 34 GLU HG2 H 1 2.207 0.020 . 2 . . . . 34 GLU HG2 . 16544 1 401 . 1 1 34 34 GLU HG3 H 1 2.164 0.020 . 2 . . . . 34 GLU HG3 . 16544 1 402 . 1 1 34 34 GLU C C 13 174.162 0.400 . 1 . . . . 34 GLU C . 16544 1 403 . 1 1 34 34 GLU CA C 13 55.574 0.400 . 1 . . . . 34 GLU CA . 16544 1 404 . 1 1 34 34 GLU CB C 13 26.274 0.400 . 1 . . . . 34 GLU CB . 16544 1 405 . 1 1 34 34 GLU CG C 13 33.428 0.400 . 1 . . . . 34 GLU CG . 16544 1 406 . 1 1 34 34 GLU N N 15 116.099 0.400 . 1 . . . . 34 GLU N . 16544 1 407 . 1 1 35 35 ALA H H 1 6.981 0.020 . 1 . . . . 35 ALA H . 16544 1 408 . 1 1 35 35 ALA HA H 1 4.366 0.020 . 1 . . . . 35 ALA HA . 16544 1 409 . 1 1 35 35 ALA HB1 H 1 1.439 0.020 . 1 . . . . 35 ALA HB1 . 16544 1 410 . 1 1 35 35 ALA HB2 H 1 1.439 0.020 . 1 . . . . 35 ALA HB2 . 16544 1 411 . 1 1 35 35 ALA HB3 H 1 1.439 0.020 . 1 . . . . 35 ALA HB3 . 16544 1 412 . 1 1 35 35 ALA C C 13 173.940 0.400 . 1 . . . . 35 ALA C . 16544 1 413 . 1 1 35 35 ALA CA C 13 48.544 0.400 . 1 . . . . 35 ALA CA . 16544 1 414 . 1 1 35 35 ALA CB C 13 16.773 0.400 . 1 . . . . 35 ALA CB . 16544 1 415 . 1 1 35 35 ALA N N 15 118.146 0.400 . 1 . . . . 35 ALA N . 16544 1 416 . 1 1 36 36 ALA H H 1 7.330 0.020 . 1 . . . . 36 ALA H . 16544 1 417 . 1 1 36 36 ALA HA H 1 4.539 0.020 . 1 . . . . 36 ALA HA . 16544 1 418 . 1 1 36 36 ALA HB1 H 1 1.260 0.020 . 1 . . . . 36 ALA HB1 . 16544 1 419 . 1 1 36 36 ALA HB2 H 1 1.260 0.020 . 1 . . . . 36 ALA HB2 . 16544 1 420 . 1 1 36 36 ALA HB3 H 1 1.260 0.020 . 1 . . . . 36 ALA HB3 . 16544 1 421 . 1 1 36 36 ALA C C 13 170.669 0.400 . 1 . . . . 36 ALA C . 16544 1 422 . 1 1 36 36 ALA CA C 13 48.469 0.400 . 1 . . . . 36 ALA CA . 16544 1 423 . 1 1 36 36 ALA CB C 13 14.323 0.400 . 1 . . . . 36 ALA CB . 16544 1 424 . 1 1 36 36 ALA N N 15 124.710 0.400 . 1 . . . . 36 ALA N . 16544 1 425 . 1 1 37 37 PRO HA H 1 4.408 0.020 . 1 . . . . 37 PRO HA . 16544 1 426 . 1 1 37 37 PRO HB2 H 1 1.792 0.020 . 2 . . . . 37 PRO HB2 . 16544 1 427 . 1 1 37 37 PRO HB3 H 1 2.496 0.020 . 2 . . . . 37 PRO HB3 . 16544 1 428 . 1 1 37 37 PRO HD2 H 1 4.028 0.020 . 2 . . . . 37 PRO HD2 . 16544 1 429 . 1 1 37 37 PRO HD3 H 1 3.422 0.020 . 2 . . . . 37 PRO HD3 . 16544 1 430 . 1 1 37 37 PRO HG2 H 1 2.178 0.020 . 2 . . . . 37 PRO HG2 . 16544 1 431 . 1 1 37 37 PRO HG3 H 1 2.049 0.020 . 2 . . . . 37 PRO HG3 . 16544 1 432 . 1 1 37 37 PRO C C 13 174.536 0.400 . 1 . . . . 37 PRO C . 16544 1 433 . 1 1 37 37 PRO CA C 13 60.125 0.400 . 1 . . . . 37 PRO CA . 16544 1 434 . 1 1 37 37 PRO CB C 13 29.987 0.400 . 1 . . . . 37 PRO CB . 16544 1 435 . 1 1 37 37 PRO CD C 13 47.888 0.400 . 1 . . . . 37 PRO CD . 16544 1 436 . 1 1 37 37 PRO CG C 13 25.750 0.400 . 1 . . . . 37 PRO CG . 16544 1 437 . 1 1 38 38 GLU H H 1 8.876 0.020 . 1 . . . . 38 GLU H . 16544 1 438 . 1 1 38 38 GLU HA H 1 3.768 0.020 . 1 . . . . 38 GLU HA . 16544 1 439 . 1 1 38 38 GLU HB2 H 1 2.018 0.020 . 2 . . . . 38 GLU HB2 . 16544 1 440 . 1 1 38 38 GLU HB3 H 1 1.842 0.020 . 2 . . . . 38 GLU HB3 . 16544 1 441 . 1 1 38 38 GLU HG2 H 1 2.195 0.020 . 1 . . . . 38 GLU HG2 . 16544 1 442 . 1 1 38 38 GLU HG3 H 1 2.195 0.020 . 1 . . . . 38 GLU HG3 . 16544 1 443 . 1 1 38 38 GLU C C 13 175.218 0.400 . 1 . . . . 38 GLU C . 16544 1 444 . 1 1 38 38 GLU CA C 13 57.342 0.400 . 1 . . . . 38 GLU CA . 16544 1 445 . 1 1 38 38 GLU CB C 13 26.525 0.400 . 1 . . . . 38 GLU CB . 16544 1 446 . 1 1 38 38 GLU CG C 13 32.819 0.400 . 1 . . . . 38 GLU CG . 16544 1 447 . 1 1 38 38 GLU N N 15 123.976 0.400 . 1 . . . . 38 GLU N . 16544 1 448 . 1 1 39 39 GLU H H 1 9.185 0.020 . 1 . . . . 39 GLU H . 16544 1 449 . 1 1 39 39 GLU HA H 1 3.965 0.020 . 1 . . . . 39 GLU HA . 16544 1 450 . 1 1 39 39 GLU HB2 H 1 1.857 0.020 . 1 . . . . 39 GLU HB2 . 16544 1 451 . 1 1 39 39 GLU HB3 H 1 1.857 0.020 . 1 . . . . 39 GLU HB3 . 16544 1 452 . 1 1 39 39 GLU HG2 H 1 2.193 0.020 . 1 . . . . 39 GLU HG2 . 16544 1 453 . 1 1 39 39 GLU HG3 H 1 2.193 0.020 . 1 . . . . 39 GLU HG3 . 16544 1 454 . 1 1 39 39 GLU C C 13 175.815 0.400 . 1 . . . . 39 GLU C . 16544 1 455 . 1 1 39 39 GLU CA C 13 56.918 0.400 . 1 . . . . 39 GLU CA . 16544 1 456 . 1 1 39 39 GLU CB C 13 26.111 0.400 . 1 . . . . 39 GLU CB . 16544 1 457 . 1 1 39 39 GLU CG C 13 33.401 0.400 . 1 . . . . 39 GLU CG . 16544 1 458 . 1 1 39 39 GLU N N 15 117.409 0.400 . 1 . . . . 39 GLU N . 16544 1 459 . 1 1 40 40 THR H H 1 7.119 0.020 . 1 . . . . 40 THR H . 16544 1 460 . 1 1 40 40 THR HA H 1 3.627 0.020 . 1 . . . . 40 THR HA . 16544 1 461 . 1 1 40 40 THR HB H 1 3.572 0.020 . 1 . . . . 40 THR HB . 16544 1 462 . 1 1 40 40 THR HG21 H 1 -0.164 0.020 . 1 . . . . 40 THR HG21 . 16544 1 463 . 1 1 40 40 THR HG22 H 1 -0.164 0.020 . 1 . . . . 40 THR HG22 . 16544 1 464 . 1 1 40 40 THR HG23 H 1 -0.164 0.020 . 1 . . . . 40 THR HG23 . 16544 1 465 . 1 1 40 40 THR C C 13 173.225 0.400 . 1 . . . . 40 THR C . 16544 1 466 . 1 1 40 40 THR CA C 13 63.507 0.400 . 1 . . . . 40 THR CA . 16544 1 467 . 1 1 40 40 THR CB C 13 65.605 0.400 . 1 . . . . 40 THR CB . 16544 1 468 . 1 1 40 40 THR CG2 C 13 17.637 0.400 . 1 . . . . 40 THR CG2 . 16544 1 469 . 1 1 40 40 THR N N 15 117.752 0.400 . 1 . . . . 40 THR N . 16544 1 470 . 1 1 41 41 ARG H H 1 7.875 0.020 . 1 . . . . 41 ARG H . 16544 1 471 . 1 1 41 41 ARG HA H 1 3.647 0.020 . 1 . . . . 41 ARG HA . 16544 1 472 . 1 1 41 41 ARG HB2 H 1 1.700 0.020 . 2 . . . . 41 ARG HB2 . 16544 1 473 . 1 1 41 41 ARG HB3 H 1 1.642 0.020 . 2 . . . . 41 ARG HB3 . 16544 1 474 . 1 1 41 41 ARG HD2 H 1 3.250 0.020 . 2 . . . . 41 ARG HD2 . 16544 1 475 . 1 1 41 41 ARG HD3 H 1 3.073 0.020 . 2 . . . . 41 ARG HD3 . 16544 1 476 . 1 1 41 41 ARG HG2 H 1 1.459 0.020 . 1 . . . . 41 ARG HG2 . 16544 1 477 . 1 1 41 41 ARG HG3 H 1 1.459 0.020 . 1 . . . . 41 ARG HG3 . 16544 1 478 . 1 1 41 41 ARG C C 13 176.820 0.400 . 1 . . . . 41 ARG C . 16544 1 479 . 1 1 41 41 ARG CA C 13 58.061 0.400 . 1 . . . . 41 ARG CA . 16544 1 480 . 1 1 41 41 ARG CB C 13 27.317 0.400 . 1 . . . . 41 ARG CB . 16544 1 481 . 1 1 41 41 ARG CD C 13 41.249 0.400 . 1 . . . . 41 ARG CD . 16544 1 482 . 1 1 41 41 ARG CG C 13 25.524 0.400 . 1 . . . . 41 ARG CG . 16544 1 483 . 1 1 41 41 ARG N N 15 121.266 0.400 . 1 . . . . 41 ARG N . 16544 1 484 . 1 1 42 42 ALA H H 1 8.522 0.020 . 1 . . . . 42 ALA H . 16544 1 485 . 1 1 42 42 ALA HA H 1 3.940 0.020 . 1 . . . . 42 ALA HA . 16544 1 486 . 1 1 42 42 ALA HB1 H 1 1.379 0.020 . 1 . . . . 42 ALA HB1 . 16544 1 487 . 1 1 42 42 ALA HB2 H 1 1.379 0.020 . 1 . . . . 42 ALA HB2 . 16544 1 488 . 1 1 42 42 ALA HB3 H 1 1.379 0.020 . 1 . . . . 42 ALA HB3 . 16544 1 489 . 1 1 42 42 ALA C C 13 177.852 0.400 . 1 . . . . 42 ALA C . 16544 1 490 . 1 1 42 42 ALA CA C 13 52.306 0.400 . 1 . . . . 42 ALA CA . 16544 1 491 . 1 1 42 42 ALA CB C 13 15.170 0.400 . 1 . . . . 42 ALA CB . 16544 1 492 . 1 1 42 42 ALA N N 15 120.485 0.400 . 1 . . . . 42 ALA N . 16544 1 493 . 1 1 43 43 LEU H H 1 7.396 0.020 . 1 . . . . 43 LEU H . 16544 1 494 . 1 1 43 43 LEU HA H 1 4.096 0.020 . 1 . . . . 43 LEU HA . 16544 1 495 . 1 1 43 43 LEU HB2 H 1 1.858 0.020 . 2 . . . . 43 LEU HB2 . 16544 1 496 . 1 1 43 43 LEU HB3 H 1 1.268 0.020 . 2 . . . . 43 LEU HB3 . 16544 1 497 . 1 1 43 43 LEU HD11 H 1 0.745 0.020 . 2 . . . . 43 LEU HD11 . 16544 1 498 . 1 1 43 43 LEU HD12 H 1 0.745 0.020 . 2 . . . . 43 LEU HD12 . 16544 1 499 . 1 1 43 43 LEU HD13 H 1 0.745 0.020 . 2 . . . . 43 LEU HD13 . 16544 1 500 . 1 1 43 43 LEU HD21 H 1 0.736 0.020 . 2 . . . . 43 LEU HD21 . 16544 1 501 . 1 1 43 43 LEU HD22 H 1 0.736 0.020 . 2 . . . . 43 LEU HD22 . 16544 1 502 . 1 1 43 43 LEU HD23 H 1 0.736 0.020 . 2 . . . . 43 LEU HD23 . 16544 1 503 . 1 1 43 43 LEU HG H 1 1.667 0.020 . 1 . . . . 43 LEU HG . 16544 1 504 . 1 1 43 43 LEU C C 13 175.968 0.400 . 1 . . . . 43 LEU C . 16544 1 505 . 1 1 43 43 LEU CA C 13 55.074 0.400 . 1 . . . . 43 LEU CA . 16544 1 506 . 1 1 43 43 LEU CB C 13 39.422 0.400 . 1 . . . . 43 LEU CB . 16544 1 507 . 1 1 43 43 LEU CD1 C 13 23.004 0.400 . 1 . . . . 43 LEU CD1 . 16544 1 508 . 1 1 43 43 LEU CD2 C 13 21.119 0.400 . 1 . . . . 43 LEU CD2 . 16544 1 509 . 1 1 43 43 LEU CG C 13 23.730 0.400 . 1 . . . . 43 LEU CG . 16544 1 510 . 1 1 43 43 LEU N N 15 121.496 0.400 . 1 . . . . 43 LEU N . 16544 1 511 . 1 1 44 44 TYR H H 1 7.828 0.020 . 1 . . . . 44 TYR H . 16544 1 512 . 1 1 44 44 TYR HA H 1 3.942 0.020 . 1 . . . . 44 TYR HA . 16544 1 513 . 1 1 44 44 TYR HB2 H 1 1.878 0.020 . 1 . . . . 44 TYR HB2 . 16544 1 514 . 1 1 44 44 TYR HB3 H 1 1.878 0.020 . 1 . . . . 44 TYR HB3 . 16544 1 515 . 1 1 44 44 TYR HD1 H 1 6.980 0.020 . 1 . . . . 44 TYR HD1 . 16544 1 516 . 1 1 44 44 TYR HE1 H 1 6.670 0.020 . 1 . . . . 44 TYR HE1 . 16544 1 517 . 1 1 44 44 TYR C C 13 176.321 0.400 . 1 . . . . 44 TYR C . 16544 1 518 . 1 1 44 44 TYR CA C 13 57.196 0.400 . 1 . . . . 44 TYR CA . 16544 1 519 . 1 1 44 44 TYR CB C 13 27.698 0.400 . 1 . . . . 44 TYR CB . 16544 1 520 . 1 1 44 44 TYR CD1 C 13 130.400 0.400 . 1 . . . . 44 TYR CD1 . 16544 1 521 . 1 1 44 44 TYR CE1 C 13 115.300 0.400 . 1 . . . . 44 TYR CE1 . 16544 1 522 . 1 1 44 44 TYR N N 15 118.671 0.400 . 1 . . . . 44 TYR N . 16544 1 523 . 1 1 45 45 ARG H H 1 7.809 0.020 . 1 . . . . 45 ARG H . 16544 1 524 . 1 1 45 45 ARG HA H 1 3.942 0.020 . 1 . . . . 45 ARG HA . 16544 1 525 . 1 1 45 45 ARG HB2 H 1 1.922 0.020 . 2 . . . . 45 ARG HB2 . 16544 1 526 . 1 1 45 45 ARG HB3 H 1 1.819 0.020 . 2 . . . . 45 ARG HB3 . 16544 1 527 . 1 1 45 45 ARG HD2 H 1 3.084 0.020 . 1 . . . . 45 ARG HD2 . 16544 1 528 . 1 1 45 45 ARG HD3 H 1 3.084 0.020 . 1 . . . . 45 ARG HD3 . 16544 1 529 . 1 1 45 45 ARG HG2 H 1 1.467 0.020 . 1 . . . . 45 ARG HG2 . 16544 1 530 . 1 1 45 45 ARG HG3 H 1 1.467 0.020 . 1 . . . . 45 ARG HG3 . 16544 1 531 . 1 1 45 45 ARG C C 13 176.270 0.400 . 1 . . . . 45 ARG C . 16544 1 532 . 1 1 45 45 ARG CA C 13 57.160 0.400 . 1 . . . . 45 ARG CA . 16544 1 533 . 1 1 45 45 ARG CB C 13 27.441 0.400 . 1 . . . . 45 ARG CB . 16544 1 534 . 1 1 45 45 ARG CD C 13 40.693 0.400 . 1 . . . . 45 ARG CD . 16544 1 535 . 1 1 45 45 ARG CG C 13 24.609 0.400 . 1 . . . . 45 ARG CG . 16544 1 536 . 1 1 45 45 ARG N N 15 118.881 0.400 . 1 . . . . 45 ARG N . 16544 1 537 . 1 1 46 46 GLU H H 1 8.176 0.020 . 1 . . . . 46 GLU H . 16544 1 538 . 1 1 46 46 GLU HA H 1 3.962 0.020 . 1 . . . . 46 GLU HA . 16544 1 539 . 1 1 46 46 GLU HB2 H 1 1.853 0.020 . 1 . . . . 46 GLU HB2 . 16544 1 540 . 1 1 46 46 GLU HB3 H 1 1.853 0.020 . 1 . . . . 46 GLU HB3 . 16544 1 541 . 1 1 46 46 GLU HG2 H 1 2.266 0.020 . 1 . . . . 46 GLU HG2 . 16544 1 542 . 1 1 46 46 GLU HG3 H 1 2.266 0.020 . 1 . . . . 46 GLU HG3 . 16544 1 543 . 1 1 46 46 GLU C C 13 175.675 0.400 . 1 . . . . 46 GLU C . 16544 1 544 . 1 1 46 46 GLU CA C 13 56.764 0.400 . 1 . . . . 46 GLU CA . 16544 1 545 . 1 1 46 46 GLU CB C 13 26.768 0.400 . 1 . . . . 46 GLU CB . 16544 1 546 . 1 1 46 46 GLU CG C 13 32.864 0.400 . 1 . . . . 46 GLU CG . 16544 1 547 . 1 1 46 46 GLU N N 15 122.139 0.400 . 1 . . . . 46 GLU N . 16544 1 548 . 1 1 47 47 TYR H H 1 8.706 0.020 . 1 . . . . 47 TYR H . 16544 1 549 . 1 1 47 47 TYR HA H 1 3.923 0.020 . 1 . . . . 47 TYR HA . 16544 1 550 . 1 1 47 47 TYR HB2 H 1 2.960 0.020 . 1 . . . . 47 TYR HB2 . 16544 1 551 . 1 1 47 47 TYR HB3 H 1 2.960 0.020 . 1 . . . . 47 TYR HB3 . 16544 1 552 . 1 1 47 47 TYR HD1 H 1 7.010 0.020 . 1 . . . . 47 TYR HD1 . 16544 1 553 . 1 1 47 47 TYR HE1 H 1 6.860 0.020 . 1 . . . . 47 TYR HE1 . 16544 1 554 . 1 1 47 47 TYR C C 13 173.719 0.400 . 1 . . . . 47 TYR C . 16544 1 555 . 1 1 47 47 TYR CA C 13 58.386 0.400 . 1 . . . . 47 TYR CA . 16544 1 556 . 1 1 47 47 TYR CB C 13 35.942 0.400 . 1 . . . . 47 TYR CB . 16544 1 557 . 1 1 47 47 TYR CD1 C 13 128.200 0.400 . 1 . . . . 47 TYR CD1 . 16544 1 558 . 1 1 47 47 TYR CE1 C 13 130.300 0.400 . 1 . . . . 47 TYR CE1 . 16544 1 559 . 1 1 47 47 TYR N N 15 119.613 0.400 . 1 . . . . 47 TYR N . 16544 1 560 . 1 1 48 48 ARG H H 1 7.820 0.020 . 1 . . . . 48 ARG H . 16544 1 561 . 1 1 48 48 ARG HA H 1 3.624 0.020 . 1 . . . . 48 ARG HA . 16544 1 562 . 1 1 48 48 ARG HB2 H 1 1.859 0.020 . 2 . . . . 48 ARG HB2 . 16544 1 563 . 1 1 48 48 ARG HB3 H 1 1.806 0.020 . 2 . . . . 48 ARG HB3 . 16544 1 564 . 1 1 48 48 ARG HD2 H 1 3.085 0.020 . 1 . . . . 48 ARG HD2 . 16544 1 565 . 1 1 48 48 ARG HD3 H 1 3.085 0.020 . 1 . . . . 48 ARG HD3 . 16544 1 566 . 1 1 48 48 ARG HG2 H 1 1.559 0.020 . 2 . . . . 48 ARG HG2 . 16544 1 567 . 1 1 48 48 ARG HG3 H 1 1.467 0.020 . 2 . . . . 48 ARG HG3 . 16544 1 568 . 1 1 48 48 ARG C C 13 176.496 0.400 . 1 . . . . 48 ARG C . 16544 1 569 . 1 1 48 48 ARG CA C 13 56.764 0.400 . 1 . . . . 48 ARG CA . 16544 1 570 . 1 1 48 48 ARG CB C 13 27.241 0.400 . 1 . . . . 48 ARG CB . 16544 1 571 . 1 1 48 48 ARG CD C 13 40.822 0.400 . 1 . . . . 48 ARG CD . 16544 1 572 . 1 1 48 48 ARG CG C 13 25.083 0.400 . 1 . . . . 48 ARG CG . 16544 1 573 . 1 1 48 48 ARG N N 15 116.020 0.400 . 1 . . . . 48 ARG N . 16544 1 574 . 1 1 49 49 THR H H 1 7.797 0.020 . 1 . . . . 49 THR H . 16544 1 575 . 1 1 49 49 THR HA H 1 3.873 0.020 . 1 . . . . 49 THR HA . 16544 1 576 . 1 1 49 49 THR HB H 1 4.238 0.020 . 1 . . . . 49 THR HB . 16544 1 577 . 1 1 49 49 THR HG21 H 1 1.141 0.020 . 1 . . . . 49 THR HG21 . 16544 1 578 . 1 1 49 49 THR HG22 H 1 1.141 0.020 . 1 . . . . 49 THR HG22 . 16544 1 579 . 1 1 49 49 THR HG23 H 1 1.141 0.020 . 1 . . . . 49 THR HG23 . 16544 1 580 . 1 1 49 49 THR C C 13 173.855 0.400 . 1 . . . . 49 THR C . 16544 1 581 . 1 1 49 49 THR CA C 13 63.372 0.400 . 1 . . . . 49 THR CA . 16544 1 582 . 1 1 49 49 THR CB C 13 66.076 0.400 . 1 . . . . 49 THR CB . 16544 1 583 . 1 1 49 49 THR CG2 C 13 18.991 0.400 . 1 . . . . 49 THR CG2 . 16544 1 584 . 1 1 49 49 THR N N 15 115.600 0.400 . 1 . . . . 49 THR N . 16544 1 585 . 1 1 50 50 LEU H H 1 8.544 0.020 . 1 . . . . 50 LEU H . 16544 1 586 . 1 1 50 50 LEU HA H 1 4.027 0.020 . 1 . . . . 50 LEU HA . 16544 1 587 . 1 1 50 50 LEU HB2 H 1 1.804 0.020 . 1 . . . . 50 LEU HB2 . 16544 1 588 . 1 1 50 50 LEU HB3 H 1 1.804 0.020 . 1 . . . . 50 LEU HB3 . 16544 1 589 . 1 1 50 50 LEU HD11 H 1 0.811 0.020 . 2 . . . . 50 LEU HD11 . 16544 1 590 . 1 1 50 50 LEU HD12 H 1 0.811 0.020 . 2 . . . . 50 LEU HD12 . 16544 1 591 . 1 1 50 50 LEU HD13 H 1 0.811 0.020 . 2 . . . . 50 LEU HD13 . 16544 1 592 . 1 1 50 50 LEU HD21 H 1 0.815 0.020 . 2 . . . . 50 LEU HD21 . 16544 1 593 . 1 1 50 50 LEU HD22 H 1 0.815 0.020 . 2 . . . . 50 LEU HD22 . 16544 1 594 . 1 1 50 50 LEU HD23 H 1 0.815 0.020 . 2 . . . . 50 LEU HD23 . 16544 1 595 . 1 1 50 50 LEU HG H 1 1.787 0.020 . 1 . . . . 50 LEU HG . 16544 1 596 . 1 1 50 50 LEU C C 13 176.871 0.400 . 1 . . . . 50 LEU C . 16544 1 597 . 1 1 50 50 LEU CA C 13 54.537 0.400 . 1 . . . . 50 LEU CA . 16544 1 598 . 1 1 50 50 LEU CB C 13 40.646 0.400 . 1 . . . . 50 LEU CB . 16544 1 599 . 1 1 50 50 LEU CD1 C 13 23.337 0.400 . 1 . . . . 50 LEU CD1 . 16544 1 600 . 1 1 50 50 LEU CD2 C 13 19.968 0.400 . 1 . . . . 50 LEU CD2 . 16544 1 601 . 1 1 50 50 LEU CG C 13 24.071 0.400 . 1 . . . . 50 LEU CG . 16544 1 602 . 1 1 50 50 LEU N N 15 123.103 0.400 . 1 . . . . 50 LEU N . 16544 1 603 . 1 1 51 51 LYS H H 1 8.243 0.020 . 1 . . . . 51 LYS H . 16544 1 604 . 1 1 51 51 LYS HA H 1 3.703 0.020 . 1 . . . . 51 LYS HA . 16544 1 605 . 1 1 51 51 LYS HB2 H 1 1.434 0.020 . 1 . . . . 51 LYS HB2 . 16544 1 606 . 1 1 51 51 LYS HB3 H 1 1.434 0.020 . 1 . . . . 51 LYS HB3 . 16544 1 607 . 1 1 51 51 LYS HD2 H 1 1.236 0.020 . 1 . . . . 51 LYS HD2 . 16544 1 608 . 1 1 51 51 LYS HD3 H 1 1.236 0.020 . 1 . . . . 51 LYS HD3 . 16544 1 609 . 1 1 51 51 LYS HE2 H 1 2.719 0.020 . 2 . . . . 51 LYS HE2 . 16544 1 610 . 1 1 51 51 LYS HE3 H 1 2.624 0.020 . 2 . . . . 51 LYS HE3 . 16544 1 611 . 1 1 51 51 LYS HG2 H 1 1.010 0.020 . 1 . . . . 51 LYS HG2 . 16544 1 612 . 1 1 51 51 LYS HG3 H 1 1.010 0.020 . 1 . . . . 51 LYS HG3 . 16544 1 613 . 1 1 51 51 LYS C C 13 174.877 0.400 . 1 . . . . 51 LYS C . 16544 1 614 . 1 1 51 51 LYS CA C 13 55.960 0.400 . 1 . . . . 51 LYS CA . 16544 1 615 . 1 1 51 51 LYS CB C 13 28.860 0.400 . 1 . . . . 51 LYS CB . 16544 1 616 . 1 1 51 51 LYS CD C 13 25.968 0.400 . 1 . . . . 51 LYS CD . 16544 1 617 . 1 1 51 51 LYS CE C 13 38.647 0.400 . 1 . . . . 51 LYS CE . 16544 1 618 . 1 1 51 51 LYS CG C 13 21.736 0.400 . 1 . . . . 51 LYS CG . 16544 1 619 . 1 1 51 51 LYS N N 15 120.118 0.400 . 1 . . . . 51 LYS N . 16544 1 620 . 1 1 52 52 ARG H H 1 7.376 0.020 . 1 . . . . 52 ARG H . 16544 1 621 . 1 1 52 52 ARG HA H 1 4.139 0.020 . 1 . . . . 52 ARG HA . 16544 1 622 . 1 1 52 52 ARG HB2 H 1 1.895 0.020 . 2 . . . . 52 ARG HB2 . 16544 1 623 . 1 1 52 52 ARG HB3 H 1 1.821 0.020 . 2 . . . . 52 ARG HB3 . 16544 1 624 . 1 1 52 52 ARG HD2 H 1 2.972 0.020 . 2 . . . . 52 ARG HD2 . 16544 1 625 . 1 1 52 52 ARG HD3 H 1 2.941 0.020 . 2 . . . . 52 ARG HD3 . 16544 1 626 . 1 1 52 52 ARG HG2 H 1 1.456 0.020 . 2 . . . . 52 ARG HG2 . 16544 1 627 . 1 1 52 52 ARG HG3 H 1 1.362 0.020 . 2 . . . . 52 ARG HG3 . 16544 1 628 . 1 1 52 52 ARG C C 13 175.440 0.400 . 1 . . . . 52 ARG C . 16544 1 629 . 1 1 52 52 ARG CA C 13 55.162 0.400 . 1 . . . . 52 ARG CA . 16544 1 630 . 1 1 52 52 ARG CB C 13 27.517 0.400 . 1 . . . . 52 ARG CB . 16544 1 631 . 1 1 52 52 ARG CD C 13 40.868 0.400 . 1 . . . . 52 ARG CD . 16544 1 632 . 1 1 52 52 ARG CG C 13 24.510 0.400 . 1 . . . . 52 ARG CG . 16544 1 633 . 1 1 52 52 ARG N N 15 118.277 0.400 . 1 . . . . 52 ARG N . 16544 1 634 . 1 1 53 53 THR H H 1 8.062 0.020 . 1 . . . . 53 THR H . 16544 1 635 . 1 1 53 53 THR HA H 1 4.198 0.020 . 1 . . . . 53 THR HA . 16544 1 636 . 1 1 53 53 THR HB H 1 4.223 0.020 . 1 . . . . 53 THR HB . 16544 1 637 . 1 1 53 53 THR HG21 H 1 1.164 0.020 . 1 . . . . 53 THR HG21 . 16544 1 638 . 1 1 53 53 THR HG22 H 1 1.164 0.020 . 1 . . . . 53 THR HG22 . 16544 1 639 . 1 1 53 53 THR HG23 H 1 1.164 0.020 . 1 . . . . 53 THR HG23 . 16544 1 640 . 1 1 53 53 THR C C 13 172.833 0.400 . 1 . . . . 53 THR C . 16544 1 641 . 1 1 53 53 THR CA C 13 60.698 0.400 . 1 . . . . 53 THR CA . 16544 1 642 . 1 1 53 53 THR CB C 13 66.870 0.400 . 1 . . . . 53 THR CB . 16544 1 643 . 1 1 53 53 THR CG2 C 13 18.790 0.400 . 1 . . . . 53 THR CG2 . 16544 1 644 . 1 1 53 53 THR N N 15 112.399 0.400 . 1 . . . . 53 THR N . 16544 1 645 . 1 1 54 54 THR H H 1 7.839 0.020 . 1 . . . . 54 THR H . 16544 1 646 . 1 1 54 54 THR HA H 1 4.289 0.020 . 1 . . . . 54 THR HA . 16544 1 647 . 1 1 54 54 THR HB H 1 4.178 0.020 . 1 . . . . 54 THR HB . 16544 1 648 . 1 1 54 54 THR HG21 H 1 1.115 0.020 . 1 . . . . 54 THR HG21 . 16544 1 649 . 1 1 54 54 THR HG22 H 1 1.115 0.020 . 1 . . . . 54 THR HG22 . 16544 1 650 . 1 1 54 54 THR HG23 H 1 1.115 0.020 . 1 . . . . 54 THR HG23 . 16544 1 651 . 1 1 54 54 THR C C 13 172.662 0.400 . 1 . . . . 54 THR C . 16544 1 652 . 1 1 54 54 THR CA C 13 59.722 0.400 . 1 . . . . 54 THR CA . 16544 1 653 . 1 1 54 54 THR CB C 13 67.434 0.400 . 1 . . . . 54 THR CB . 16544 1 654 . 1 1 54 54 THR CG2 C 13 18.731 0.400 . 1 . . . . 54 THR CG2 . 16544 1 655 . 1 1 54 54 THR N N 15 113.081 0.400 . 1 . . . . 54 THR N . 16544 1 656 . 1 1 55 55 GLY H H 1 8.000 0.020 . 1 . . . . 55 GLY H . 16544 1 657 . 1 1 55 55 GLY HA2 H 1 3.895 0.020 . 2 . . . . 55 GLY HA2 . 16544 1 658 . 1 1 55 55 GLY HA3 H 1 3.859 0.020 . 2 . . . . 55 GLY HA3 . 16544 1 659 . 1 1 55 55 GLY C C 13 170.771 0.400 . 1 . . . . 55 GLY C . 16544 1 660 . 1 1 55 55 GLY CA C 13 43.057 0.400 . 1 . . . . 55 GLY CA . 16544 1 661 . 1 1 55 55 GLY N N 15 111.323 0.400 . 1 . . . . 55 GLY N . 16544 1 662 . 1 1 56 56 GLN H H 1 7.728 0.020 . 1 . . . . 56 GLN H . 16544 1 663 . 1 1 56 56 GLN HA H 1 4.069 0.020 . 1 . . . . 56 GLN HA . 16544 1 664 . 1 1 56 56 GLN HB2 H 1 2.059 0.020 . 2 . . . . 56 GLN HB2 . 16544 1 665 . 1 1 56 56 GLN HB3 H 1 1.721 0.020 . 2 . . . . 56 GLN HB3 . 16544 1 666 . 1 1 56 56 GLN HG2 H 1 2.152 0.020 . 1 . . . . 56 GLN HG2 . 16544 1 667 . 1 1 56 56 GLN HG3 H 1 2.152 0.020 . 1 . . . . 56 GLN HG3 . 16544 1 668 . 1 1 56 56 GLN C C 13 177.723 0.400 . 1 . . . . 56 GLN C . 16544 1 669 . 1 1 56 56 GLN CA C 13 54.094 0.400 . 1 . . . . 56 GLN CA . 16544 1 670 . 1 1 56 56 GLN CB C 13 27.742 0.400 . 1 . . . . 56 GLN CB . 16544 1 671 . 1 1 56 56 GLN CG C 13 31.679 0.400 . 1 . . . . 56 GLN CG . 16544 1 672 . 1 1 56 56 GLN N N 15 124.435 0.400 . 1 . . . . 56 GLN N . 16544 1 stop_ save_