data_6185 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6185 _Entry.Title ; Solution structure of P22 Cro ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-22 _Entry.Accession_date 2004-04-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 T. Newlove . . . 6185 2 J. Konieczka . H. . 6185 3 M. Cordes . H. . 6185 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6185 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 439 6185 '13C chemical shifts' 214 6185 '15N chemical shifts' 68 6185 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 . . 2012-11-08 2004-04-22 update BMRB 'change the shift of 29 GLN NE2 11.964 to 111.964' 6185 1 . . 2004-06-04 2004-04-22 original author 'original release' 6185 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6185 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15062080 _Citation.Full_citation . _Citation.Title 'Secondary structure switching in Cro protein evolution' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 569 _Citation.Page_last 581 _Citation.Year 2004 _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 T. Newlove . . . 6185 1 2 J. Konieczka . H. . 6185 1 3 M. Cordes . H. . 6185 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HELIX-TURN-HELIX 6185 1 'DNA-BINDING PROTEIN' 6185 1 'STRUCTURAL EVOLUTION' 6185 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cro _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cro _Assembly.Entry_ID 6185 _Assembly.ID 1 _Assembly.Name 'Regulatory protein cro' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6185 1 stop_ 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 'Regulatory protein cro' 1 $cro . . . . . . . . . 6185 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1RZS . . . . . . 6185 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Regulatory protein cro' system 6185 1 'Regulatory protein cro' abbreviation 6185 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cro _Entity.Sf_category entity _Entity.Sf_framecode cro _Entity.Entry_ID 6185 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Regulatory protein cro' _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 ; MYKKDVIDHFGTQRAVAKAL GISDAAVSQWKEVIPEKDAY RLEIVTAGALKYQENAYRQA A ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 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 1RZS . "Solution Structure Of P22 Cro" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 2 no DBJ BAF80763 . "repressor [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 3 no DBJ BAG12646 . "repressor [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 4 no DBJ BAI26412 . "putative antirepressor protein Cro [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 61 98.36 100.00 2.43e-34 . . . . 6185 1 5 no EMBL CAA60874 . "cro [Salmonella enterica subsp. enterica serovar Typhimurium]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 6 no EMBL CAB39982 . "Cro protein [Phage 21]" . . . . . 100.00 61 98.36 100.00 2.43e-34 . . . . 6185 1 7 no EMBL CEK05850 . "Regulatory protein cro [Escherichia coli O26:H11]" . . . . . 100.00 61 98.36 100.00 2.43e-34 . . . . 6185 1 8 no GB AAA32268 . "cro peptide [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 9 no GB AAF75025 . "antirepressor [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 10 no GB AAM81424 . "Cro protein [Salmonella phage P22-pbi]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 11 no GB AAW70527 . "gp56 [Enterobacteria phage ES18]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 12 no GB ABV04679 . "regulatory protein Cro [Escherichia coli HS]" . . . . . 100.00 61 98.36 100.00 2.43e-34 . . . . 6185 1 13 no REF NP_059607 . "Cro [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 14 no REF WP_000276884 . "regulatory protein [Salmonella enterica]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 15 no REF WP_000276885 . "MULTISPECIES: regulatory protein [Enterobacteriaceae]" . . . . . 100.00 61 98.36 100.00 2.43e-34 . . . . 6185 1 16 no REF WP_032160967 . "regulatory protein, partial [Escherichia coli]" . . . . . 52.46 39 100.00 100.00 3.07e-13 . . . . 6185 1 17 no REF YP_001457062 . "regulatory protein Cro [Escherichia coli HS]" . . . . . 100.00 61 98.36 100.00 2.43e-34 . . . . 6185 1 18 no SP P09964 . "RecName: Full=Regulatory protein cro; AltName: Full=Antirepressor [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 19 no TPG DAA01022 . "TPA_inf: repressor [Enterobacteria phage P22]" . . . . . 100.00 61 100.00 100.00 3.51e-35 . . . . 6185 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Regulatory protein cro' common 6185 1 'Regulatory protein cro' abbreviation 6185 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 6185 1 2 2 TYR . 6185 1 3 3 LYS . 6185 1 4 4 LYS . 6185 1 5 5 ASP . 6185 1 6 6 VAL . 6185 1 7 7 ILE . 6185 1 8 8 ASP . 6185 1 9 9 HIS . 6185 1 10 10 PHE . 6185 1 11 11 GLY . 6185 1 12 12 THR . 6185 1 13 13 GLN . 6185 1 14 14 ARG . 6185 1 15 15 ALA . 6185 1 16 16 VAL . 6185 1 17 17 ALA . 6185 1 18 18 LYS . 6185 1 19 19 ALA . 6185 1 20 20 LEU . 6185 1 21 21 GLY . 6185 1 22 22 ILE . 6185 1 23 23 SER . 6185 1 24 24 ASP . 6185 1 25 25 ALA . 6185 1 26 26 ALA . 6185 1 27 27 VAL . 6185 1 28 28 SER . 6185 1 29 29 GLN . 6185 1 30 30 TRP . 6185 1 31 31 LYS . 6185 1 32 32 GLU . 6185 1 33 33 VAL . 6185 1 34 34 ILE . 6185 1 35 35 PRO . 6185 1 36 36 GLU . 6185 1 37 37 LYS . 6185 1 38 38 ASP . 6185 1 39 39 ALA . 6185 1 40 40 TYR . 6185 1 41 41 ARG . 6185 1 42 42 LEU . 6185 1 43 43 GLU . 6185 1 44 44 ILE . 6185 1 45 45 VAL . 6185 1 46 46 THR . 6185 1 47 47 ALA . 6185 1 48 48 GLY . 6185 1 49 49 ALA . 6185 1 50 50 LEU . 6185 1 51 51 LYS . 6185 1 52 52 TYR . 6185 1 53 53 GLN . 6185 1 54 54 GLU . 6185 1 55 55 ASN . 6185 1 56 56 ALA . 6185 1 57 57 TYR . 6185 1 58 58 ARG . 6185 1 59 59 GLN . 6185 1 60 60 ALA . 6185 1 61 61 ALA . 6185 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6185 1 . TYR 2 2 6185 1 . LYS 3 3 6185 1 . LYS 4 4 6185 1 . ASP 5 5 6185 1 . VAL 6 6 6185 1 . ILE 7 7 6185 1 . ASP 8 8 6185 1 . HIS 9 9 6185 1 . PHE 10 10 6185 1 . GLY 11 11 6185 1 . THR 12 12 6185 1 . GLN 13 13 6185 1 . ARG 14 14 6185 1 . ALA 15 15 6185 1 . VAL 16 16 6185 1 . ALA 17 17 6185 1 . LYS 18 18 6185 1 . ALA 19 19 6185 1 . LEU 20 20 6185 1 . GLY 21 21 6185 1 . ILE 22 22 6185 1 . SER 23 23 6185 1 . ASP 24 24 6185 1 . ALA 25 25 6185 1 . ALA 26 26 6185 1 . VAL 27 27 6185 1 . SER 28 28 6185 1 . GLN 29 29 6185 1 . TRP 30 30 6185 1 . LYS 31 31 6185 1 . GLU 32 32 6185 1 . VAL 33 33 6185 1 . ILE 34 34 6185 1 . PRO 35 35 6185 1 . GLU 36 36 6185 1 . LYS 37 37 6185 1 . ASP 38 38 6185 1 . ALA 39 39 6185 1 . TYR 40 40 6185 1 . ARG 41 41 6185 1 . LEU 42 42 6185 1 . GLU 43 43 6185 1 . ILE 44 44 6185 1 . VAL 45 45 6185 1 . THR 46 46 6185 1 . ALA 47 47 6185 1 . GLY 48 48 6185 1 . ALA 49 49 6185 1 . LEU 50 50 6185 1 . LYS 51 51 6185 1 . TYR 52 52 6185 1 . GLN 53 53 6185 1 . GLU 54 54 6185 1 . ASN 55 55 6185 1 . ALA 56 56 6185 1 . TYR 57 57 6185 1 . ARG 58 58 6185 1 . GLN 59 59 6185 1 . ALA 60 60 6185 1 . ALA 61 61 6185 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 6185 _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 $cro . 10754 . . 'P22-like viruses Bacteria phage P22' 'Bacteria phage P22' . . Viruses . 'P22-like viruses' 'Bacteria phage P22' . . . . . . . . . . . . . . . . . . . . . 6185 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 6185 _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 $cro . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6185 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6185 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Regulatory protein cro' . . . 1 $cro . . 6 . . mM . . . . 6185 1 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6185 1 3 H2O . . . . . . . 90 . . % . . . . 6185 1 4 D2O . . . . . . . 10 . . % . . . . 6185 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6185 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Regulatory protein cro' [U-15N] . . 1 $cro . . 3.5 . . mM . . . . 6185 2 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6185 2 3 H2O . . . . . . . 90 . . % . . . . 6185 2 4 D2O . . . . . . . 10 . . % . . . . 6185 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6185 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Regulatory protein cro' '[U-13C; U-15N]' . . 1 $cro . . 2.75 . . mM . . . . 6185 3 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6185 3 3 H2O . . . . . . . 90 . . % . . . . 6185 3 4 D2O . . . . . . . 10 . . % . . . . 6185 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6185 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Regulatory protein cro' [U-15N] . . 1 $cro . . 3.5 . . mM . . . . 6185 4 2 'sodium phosphate buffer' . . . . . . . 50 . . mM . . . . 6185 4 3 D2O . . . . . . . 100 . . % . . . . 6185 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6185 _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 pH 6.4 . pH 6185 1 temperature 293 . K 6185 1 'ionic strength' 50 . mM 6185 1 pressure 1 . atm 6185 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6185 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 6185 2 temperature 300 . K 6185 2 'ionic strength' 50 . mM 6185 2 pressure 1 . atm 6185 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6185 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6185 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6185 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details 'F. Delaglio et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6185 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6185 _Software.ID 3 _Software.Name NMRView _Software.Version 4.1.3 _Software.Details 'B. Johnson' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6185 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6185 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details 'A. Brunger et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6185 4 refinement 6185 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6185 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6185 _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 NMR_spectrometer Bruker DRX . 600 . . . 6185 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 6185 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6185 1 2 HNHA . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6185 1 3 HNHB . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6185 1 4 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6185 1 5 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6185 1 6 'hydrogen exchange' . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6185 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6185 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . . . . . 6185 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 6185 1 C 13 . . . . . . ppm . . . . . . . . . . . . . 6185 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6185 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6185 1 . . 2 $sample_2 . 6185 1 . . 3 $sample_3 . 6185 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 MET CA C 13 56.227 0.10 . 1 . . . . 1 . . . 6185 1 2 . 1 1 1 1 MET HA H 1 3.400 0.01 . 1 . . . . 1 . . . 6185 1 3 . 1 1 1 1 MET CB C 13 35.987 0.10 . 1 . . . . 1 . . . 6185 1 4 . 1 1 1 1 MET HB3 H 1 1.921 0.01 . 2 . . . . 1 . . . 6185 1 5 . 1 1 1 1 MET HB2 H 1 1.612 0.01 . 2 . . . . 1 . . . 6185 1 6 . 1 1 1 1 MET CG C 13 31.065 0.10 . 1 . . . . 1 . . . 6185 1 7 . 1 1 1 1 MET HG3 H 1 2.599 0.01 . 2 . . . . 1 . . . 6185 1 8 . 1 1 1 1 MET HG2 H 1 2.134 0.01 . 2 . . . . 1 . . . 6185 1 9 . 1 1 1 1 MET CE C 13 17.108 0.10 . 1 . . . . 1 . . . 6185 1 10 . 1 1 1 1 MET HE1 H 1 1.791 0.01 . 1 . . . . 1 . . . 6185 1 11 . 1 1 1 1 MET HE2 H 1 1.791 0.01 . 1 . . . . 1 . . . 6185 1 12 . 1 1 1 1 MET HE3 H 1 1.791 0.01 . 1 . . . . 1 . . . 6185 1 13 . 1 1 2 2 TYR N N 15 125.214 0.10 . 1 . . . . 2 . . . 6185 1 14 . 1 1 2 2 TYR H H 1 9.366 0.05 . 1 . . . . 2 . . . 6185 1 15 . 1 1 2 2 TYR CA C 13 57.803 0.10 . 1 . . . . 2 . . . 6185 1 16 . 1 1 2 2 TYR HA H 1 5.233 0.01 . 1 . . . . 2 . . . 6185 1 17 . 1 1 2 2 TYR CB C 13 37.805 0.10 . 1 . . . . 2 . . . 6185 1 18 . 1 1 2 2 TYR HB3 H 1 3.334 0.01 . 1 . . . . 2 . . . 6185 1 19 . 1 1 2 2 TYR HB2 H 1 3.003 0.01 . 1 . . . . 2 . . . 6185 1 20 . 1 1 2 2 TYR CD1 C 13 133.237 0.10 . 1 . . . . 2 . . . 6185 1 21 . 1 1 2 2 TYR HD1 H 1 7.309 0.01 . 1 . . . . 2 . . . 6185 1 22 . 1 1 2 2 TYR CE1 C 13 118.470 0.10 . 1 . . . . 2 . . . 6185 1 23 . 1 1 2 2 TYR HE1 H 1 6.825 0.01 . 1 . . . . 2 . . . 6185 1 24 . 1 1 2 2 TYR CE2 C 13 118.470 0.10 . 1 . . . . 2 . . . 6185 1 25 . 1 1 2 2 TYR HE2 H 1 6.825 0.01 . 1 . . . . 2 . . . 6185 1 26 . 1 1 2 2 TYR CD2 C 13 133.237 0.10 . 1 . . . . 2 . . . 6185 1 27 . 1 1 2 2 TYR HD2 H 1 7.309 0.01 . 1 . . . . 2 . . . 6185 1 28 . 1 1 3 3 LYS N N 15 127.746 0.10 . 1 . . . . 3 . . . 6185 1 29 . 1 1 3 3 LYS H H 1 9.090 0.01 . 1 . . . . 3 . . . 6185 1 30 . 1 1 3 3 LYS CA C 13 60.920 0.10 . 1 . . . . 3 . . . 6185 1 31 . 1 1 3 3 LYS HA H 1 3.691 0.01 . 1 . . . . 3 . . . 6185 1 32 . 1 1 3 3 LYS CB C 13 33.715 0.10 . 1 . . . . 3 . . . 6185 1 33 . 1 1 3 3 LYS HB3 H 1 2.320 0.01 . 2 . . . . 3 . . . 6185 1 34 . 1 1 3 3 LYS HB2 H 1 2.010 0.01 . 2 . . . . 3 . . . 6185 1 35 . 1 1 3 3 LYS CG C 13 26.125 0.10 . 1 . . . . 3 . . . 6185 1 36 . 1 1 3 3 LYS HG3 H 1 1.658 0.01 . 2 . . . . 3 . . . 6185 1 37 . 1 1 3 3 LYS HG2 H 1 1.447 0.01 . 2 . . . . 3 . . . 6185 1 38 . 1 1 3 3 LYS CD C 13 29.920 0.10 . 1 . . . . 3 . . . 6185 1 39 . 1 1 3 3 LYS HD3 H 1 1.880 0.01 . 2 . . . . 3 . . . 6185 1 40 . 1 1 3 3 LYS HD2 H 1 1.760 0.01 . 2 . . . . 3 . . . 6185 1 41 . 1 1 3 3 LYS CE C 13 43.177 0.10 . 1 . . . . 3 . . . 6185 1 42 . 1 1 3 3 LYS HE3 H 1 3.143 0.01 . 2 . . . . 3 . . . 6185 1 43 . 1 1 3 3 LYS HE2 H 1 3.049 0.01 . 2 . . . . 3 . . . 6185 1 44 . 1 1 4 4 LYS N N 15 116.894 0.10 . 1 . . . . 4 . . . 6185 1 45 . 1 1 4 4 LYS H H 1 9.239 0.01 . 1 . . . . 4 . . . 6185 1 46 . 1 1 4 4 LYS CA C 13 59.477 0.10 . 1 . . . . 4 . . . 6185 1 47 . 1 1 4 4 LYS HA H 1 4.073 0.01 . 1 . . . . 4 . . . 6185 1 48 . 1 1 4 4 LYS CB C 13 32.508 0.10 . 1 . . . . 4 . . . 6185 1 49 . 1 1 4 4 LYS HB3 H 1 1.971 0.01 . 2 . . . . 4 . . . 6185 1 50 . 1 1 4 4 LYS HB2 H 1 1.694 0.01 . 2 . . . . 4 . . . 6185 1 51 . 1 1 4 4 LYS CG C 13 24.477 0.10 . 1 . . . . 4 . . . 6185 1 52 . 1 1 4 4 LYS HG3 H 1 1.504 0.01 . 2 . . . . 4 . . . 6185 1 53 . 1 1 4 4 LYS HG2 H 1 1.443 0.01 . 2 . . . . 4 . . . 6185 1 54 . 1 1 4 4 LYS CD C 13 29.068 0.10 . 1 . . . . 4 . . . 6185 1 55 . 1 1 4 4 LYS HD3 H 1 1.633 0.01 . 1 . . . . 4 . . . 6185 1 56 . 1 1 4 4 LYS HD2 H 1 1.633 0.01 . 1 . . . . 4 . . . 6185 1 57 . 1 1 4 4 LYS CE C 13 42.248 0.10 . 1 . . . . 4 . . . 6185 1 58 . 1 1 4 4 LYS HE3 H 1 2.963 0.01 . 1 . . . . 4 . . . 6185 1 59 . 1 1 4 4 LYS HE2 H 1 2.963 0.01 . 1 . . . . 4 . . . 6185 1 60 . 1 1 5 5 ASP N N 15 117.412 0.10 . 1 . . . . 5 . . . 6185 1 61 . 1 1 5 5 ASP H H 1 6.893 0.01 . 1 . . . . 5 . . . 6185 1 62 . 1 1 5 5 ASP CA C 13 57.148 0.10 . 1 . . . . 5 . . . 6185 1 63 . 1 1 5 5 ASP HA H 1 4.537 0.01 . 1 . . . . 5 . . . 6185 1 64 . 1 1 5 5 ASP CB C 13 40.113 0.10 . 1 . . . . 5 . . . 6185 1 65 . 1 1 5 5 ASP HB3 H 1 3.057 0.01 . 2 . . . . 5 . . . 6185 1 66 . 1 1 5 5 ASP HB2 H 1 2.797 0.01 . 2 . . . . 5 . . . 6185 1 67 . 1 1 6 6 VAL N N 15 121.805 0.10 . 1 . . . . 6 . . . 6185 1 68 . 1 1 6 6 VAL H H 1 7.845 0.01 . 1 . . . . 6 . . . 6185 1 69 . 1 1 6 6 VAL CA C 13 66.711 0.10 . 1 . . . . 6 . . . 6185 1 70 . 1 1 6 6 VAL HA H 1 3.860 0.01 . 1 . . . . 6 . . . 6185 1 71 . 1 1 6 6 VAL CB C 13 32.346 0.10 . 1 . . . . 6 . . . 6185 1 72 . 1 1 6 6 VAL HB H 1 2.599 0.01 . 1 . . . . 6 . . . 6185 1 73 . 1 1 6 6 VAL CG2 C 13 23.185 0.10 . 1 . . . . 6 . . . 6185 1 74 . 1 1 6 6 VAL HG21 H 1 1.196 0.01 . 1 . . . . 6 . . . 6185 1 75 . 1 1 6 6 VAL HG22 H 1 1.196 0.01 . 1 . . . . 6 . . . 6185 1 76 . 1 1 6 6 VAL HG23 H 1 1.196 0.01 . 1 . . . . 6 . . . 6185 1 77 . 1 1 6 6 VAL CG1 C 13 24.142 0.10 . 1 . . . . 6 . . . 6185 1 78 . 1 1 6 6 VAL HG11 H 1 1.359 0.01 . 1 . . . . 6 . . . 6185 1 79 . 1 1 6 6 VAL HG12 H 1 1.359 0.01 . 1 . . . . 6 . . . 6185 1 80 . 1 1 6 6 VAL HG13 H 1 1.359 0.01 . 1 . . . . 6 . . . 6185 1 81 . 1 1 7 7 ILE N N 15 120.456 0.10 . 1 . . . . 7 . . . 6185 1 82 . 1 1 7 7 ILE H H 1 8.628 0.01 . 1 . . . . 7 . . . 6185 1 83 . 1 1 7 7 ILE CA C 13 64.637 0.10 . 1 . . . . 7 . . . 6185 1 84 . 1 1 7 7 ILE HA H 1 3.600 0.01 . 1 . . . . 7 . . . 6185 1 85 . 1 1 7 7 ILE CB C 13 36.127 0.10 . 1 . . . . 7 . . . 6185 1 86 . 1 1 7 7 ILE HB H 1 2.055 0.01 . 1 . . . . 7 . . . 6185 1 87 . 1 1 7 7 ILE CG1 C 13 29.075 0.10 . 2 . . . . 7 . . . 6185 1 88 . 1 1 7 7 ILE HG13 H 1 1.710 0.01 . 1 . . . . 7 . . . 6185 1 89 . 1 1 7 7 ILE HG12 H 1 1.308 0.01 . 1 . . . . 7 . . . 6185 1 90 . 1 1 7 7 ILE CD1 C 13 12.150 0.10 . 1 . . . . 7 . . . 6185 1 91 . 1 1 7 7 ILE HD11 H 1 0.821 0.01 . 1 . . . . 7 . . . 6185 1 92 . 1 1 7 7 ILE HD12 H 1 0.821 0.01 . 1 . . . . 7 . . . 6185 1 93 . 1 1 7 7 ILE HD13 H 1 0.821 0.01 . 1 . . . . 7 . . . 6185 1 94 . 1 1 7 7 ILE CG2 C 13 17.585 0.10 . 2 . . . . 7 . . . 6185 1 95 . 1 1 7 7 ILE HG21 H 1 0.846 0.01 . 1 . . . . 7 . . . 6185 1 96 . 1 1 7 7 ILE HG22 H 1 0.846 0.01 . 1 . . . . 7 . . . 6185 1 97 . 1 1 7 7 ILE HG23 H 1 0.846 0.01 . 1 . . . . 7 . . . 6185 1 98 . 1 1 8 8 ASP N N 15 119.568 0.10 . 1 . . . . 8 . . . 6185 1 99 . 1 1 8 8 ASP H H 1 8.394 0.01 . 1 . . . . 8 . . . 6185 1 100 . 1 1 8 8 ASP CA C 13 57.430 0.10 . 1 . . . . 8 . . . 6185 1 101 . 1 1 8 8 ASP HA H 1 4.459 0.01 . 1 . . . . 8 . . . 6185 1 102 . 1 1 8 8 ASP CB C 13 40.366 0.10 . 1 . . . . 8 . . . 6185 1 103 . 1 1 8 8 ASP HB3 H 1 2.903 0.01 . 2 . . . . 8 . . . 6185 1 104 . 1 1 8 8 ASP HB2 H 1 2.726 0.01 . 2 . . . . 8 . . . 6185 1 105 . 1 1 9 9 HIS N N 15 117.330 0.10 . 1 . . . . 9 . . . 6185 1 106 . 1 1 9 9 HIS H H 1 7.742 0.01 . 1 . . . . 9 . . . 6185 1 107 . 1 1 9 9 HIS CA C 13 60.237 0.10 . 1 . . . . 9 . . . 6185 1 108 . 1 1 9 9 HIS HA H 1 4.165 0.01 . 1 . . . . 9 . . . 6185 1 109 . 1 1 9 9 HIS CB C 13 30.910 0.10 . 1 . . . . 9 . . . 6185 1 110 . 1 1 9 9 HIS HB3 H 1 3.299 0.01 . 2 . . . . 9 . . . 6185 1 111 . 1 1 9 9 HIS HB2 H 1 3.225 0.01 . 2 . . . . 9 . . . 6185 1 112 . 1 1 9 9 HIS CD2 C 13 119.250 0.10 . 1 . . . . 9 . . . 6185 1 113 . 1 1 9 9 HIS HD2 H 1 4.974 0.01 . 1 . . . . 9 . . . 6185 1 114 . 1 1 9 9 HIS CE1 C 13 138.237 0.10 . 1 . . . . 9 . . . 6185 1 115 . 1 1 9 9 HIS HE1 H 1 7.742 0.05 . 1 . . . . 9 . . . 6185 1 116 . 1 1 10 10 PHE N N 15 113.609 0.10 . 1 . . . . 10 . . . 6185 1 117 . 1 1 10 10 PHE H H 1 7.973 0.01 . 1 . . . . 10 . . . 6185 1 118 . 1 1 10 10 PHE CA C 13 60.618 0.10 . 1 . . . . 10 . . . 6185 1 119 . 1 1 10 10 PHE HA H 1 4.264 0.01 . 1 . . . . 10 . . . 6185 1 120 . 1 1 10 10 PHE CB C 13 41.123 0.10 . 1 . . . . 10 . . . 6185 1 121 . 1 1 10 10 PHE HB3 H 1 3.351 0.01 . 1 . . . . 10 . . . 6185 1 122 . 1 1 10 10 PHE HB2 H 1 2.859 0.01 . 1 . . . . 10 . . . 6185 1 123 . 1 1 10 10 PHE CD1 C 13 131.719 0.10 . 1 . . . . 10 . . . 6185 1 124 . 1 1 10 10 PHE HD1 H 1 7.674 0.01 . 1 . . . . 10 . . . 6185 1 125 . 1 1 10 10 PHE CE1 C 13 131.971 0.10 . 1 . . . . 10 . . . 6185 1 126 . 1 1 10 10 PHE HE1 H 1 7.354 0.01 . 1 . . . . 10 . . . 6185 1 127 . 1 1 10 10 PHE CZ C 13 129.287 0.10 . 1 . . . . 10 . . . 6185 1 128 . 1 1 10 10 PHE HZ H 1 7.042 0.01 . 1 . . . . 10 . . . 6185 1 129 . 1 1 10 10 PHE CE2 C 13 131.971 0.10 . 1 . . . . 10 . . . 6185 1 130 . 1 1 10 10 PHE HE2 H 1 7.354 0.01 . 1 . . . . 10 . . . 6185 1 131 . 1 1 10 10 PHE CD2 C 13 131.719 0.10 . 1 . . . . 10 . . . 6185 1 132 . 1 1 10 10 PHE HD2 H 1 7.674 0.01 . 1 . . . . 10 . . . 6185 1 133 . 1 1 11 11 GLY N N 15 113.731 0.10 . 1 . . . . 11 . . . 6185 1 134 . 1 1 11 11 GLY H H 1 9.052 0.01 . 1 . . . . 11 . . . 6185 1 135 . 1 1 11 11 GLY CA C 13 46.575 0.10 . 1 . . . . 11 . . . 6185 1 136 . 1 1 11 11 GLY HA3 H 1 3.700 0.01 . 2 . . . . 11 . . . 6185 1 137 . 1 1 11 11 GLY HA2 H 1 4.655 0.01 . 2 . . . . 11 . . . 6185 1 138 . 1 1 12 12 THR N N 15 106.634 0.10 . 1 . . . . 12 . . . 6185 1 139 . 1 1 12 12 THR H H 1 7.130 0.01 . 1 . . . . 12 . . . 6185 1 140 . 1 1 12 12 THR CA C 13 58.991 0.10 . 1 . . . . 12 . . . 6185 1 141 . 1 1 12 12 THR HA H 1 4.750 0.01 . 1 . . . . 12 . . . 6185 1 142 . 1 1 12 12 THR CB C 13 73.433 0.10 . 1 . . . . 12 . . . 6185 1 143 . 1 1 12 12 THR HB H 1 4.573 0.01 . 1 . . . . 12 . . . 6185 1 144 . 1 1 12 12 THR CG2 C 13 21.956 0.10 . 1 . . . . 12 . . . 6185 1 145 . 1 1 12 12 THR HG21 H 1 1.300 0.01 . 1 . . . . 12 . . . 6185 1 146 . 1 1 12 12 THR HG22 H 1 1.300 0.01 . 1 . . . . 12 . . . 6185 1 147 . 1 1 12 12 THR HG23 H 1 1.300 0.01 . 1 . . . . 12 . . . 6185 1 148 . 1 1 13 13 GLN N N 15 120.479 0.10 . 1 . . . . 13 . . . 6185 1 149 . 1 1 13 13 GLN H H 1 9.097 0.01 . 1 . . . . 13 . . . 6185 1 150 . 1 1 13 13 GLN CA C 13 59.963 0.10 . 1 . . . . 13 . . . 6185 1 151 . 1 1 13 13 GLN HA H 1 3.759 0.01 . 1 . . . . 13 . . . 6185 1 152 . 1 1 13 13 GLN CB C 13 28.482 0.10 . 1 . . . . 13 . . . 6185 1 153 . 1 1 13 13 GLN HB3 H 1 2.033 0.01 . 2 . . . . 13 . . . 6185 1 154 . 1 1 13 13 GLN HB2 H 1 1.976 0.01 . 2 . . . . 13 . . . 6185 1 155 . 1 1 13 13 GLN CG C 13 35.071 0.10 . 1 . . . . 13 . . . 6185 1 156 . 1 1 13 13 GLN HG3 H 1 2.400 0.01 . 2 . . . . 13 . . . 6185 1 157 . 1 1 13 13 GLN HG2 H 1 2.041 0.01 . 2 . . . . 13 . . . 6185 1 158 . 1 1 13 13 GLN NE2 N 15 110.659 0.10 . 1 . . . . 13 . . . 6185 1 159 . 1 1 13 13 GLN HE21 H 1 7.490 0.01 . 2 . . . . 13 . . . 6185 1 160 . 1 1 13 13 GLN HE22 H 1 6.940 0.01 . 2 . . . . 13 . . . 6185 1 161 . 1 1 14 14 ARG N N 15 119.520 0.10 . 1 . . . . 14 . . . 6185 1 162 . 1 1 14 14 ARG H H 1 8.290 0.01 . 1 . . . . 14 . . . 6185 1 163 . 1 1 14 14 ARG CA C 13 58.711 0.10 . 1 . . . . 14 . . . 6185 1 164 . 1 1 14 14 ARG HA H 1 4.061 0.01 . 1 . . . . 14 . . . 6185 1 165 . 1 1 14 14 ARG CB C 13 29.854 0.10 . 1 . . . . 14 . . . 6185 1 166 . 1 1 14 14 ARG HB3 H 1 1.900 0.01 . 2 . . . . 14 . . . 6185 1 167 . 1 1 14 14 ARG HB2 H 1 1.777 0.01 . 2 . . . . 14 . . . 6185 1 168 . 1 1 14 14 ARG CG C 13 26.876 0.10 . 1 . . . . 14 . . . 6185 1 169 . 1 1 14 14 ARG HG3 H 1 1.680 0.01 . 1 . . . . 14 . . . 6185 1 170 . 1 1 14 14 ARG HG2 H 1 1.680 0.01 . 1 . . . . 14 . . . 6185 1 171 . 1 1 14 14 ARG CD C 13 43.175 0.10 . 1 . . . . 14 . . . 6185 1 172 . 1 1 14 14 ARG HD3 H 1 3.231 0.01 . 1 . . . . 14 . . . 6185 1 173 . 1 1 14 14 ARG HD2 H 1 3.231 0.01 . 1 . . . . 14 . . . 6185 1 174 . 1 1 14 14 ARG NE N 15 85.280 0.10 . 1 . . . . 14 . . . 6185 1 175 . 1 1 14 14 ARG HE H 1 7.870 0.01 . 1 . . . . 14 . . . 6185 1 176 . 1 1 15 15 ALA N N 15 121.035 0.10 . 1 . . . . 15 . . . 6185 1 177 . 1 1 15 15 ALA H H 1 7.883 0.01 . 1 . . . . 15 . . . 6185 1 178 . 1 1 15 15 ALA CA C 13 54.884 0.10 . 1 . . . . 15 . . . 6185 1 179 . 1 1 15 15 ALA HA H 1 4.114 0.01 . 1 . . . . 15 . . . 6185 1 180 . 1 1 15 15 ALA CB C 13 19.297 0.10 . 1 . . . . 15 . . . 6185 1 181 . 1 1 15 15 ALA HB1 H 1 1.673 0.01 . 1 . . . . 15 . . . 6185 1 182 . 1 1 15 15 ALA HB2 H 1 1.673 0.01 . 1 . . . . 15 . . . 6185 1 183 . 1 1 15 15 ALA HB3 H 1 1.673 0.01 . 1 . . . . 15 . . . 6185 1 184 . 1 1 16 16 VAL N N 15 119.322 0.10 . 1 . . . . 16 . . . 6185 1 185 . 1 1 16 16 VAL H H 1 7.271 0.01 . 1 . . . . 16 . . . 6185 1 186 . 1 1 16 16 VAL CA C 13 65.365 0.10 . 1 . . . . 16 . . . 6185 1 187 . 1 1 16 16 VAL HA H 1 2.487 0.01 . 1 . . . . 16 . . . 6185 1 188 . 1 1 16 16 VAL CB C 13 31.483 0.10 . 1 . . . . 16 . . . 6185 1 189 . 1 1 16 16 VAL HB H 1 2.067 0.01 . 1 . . . . 16 . . . 6185 1 190 . 1 1 16 16 VAL CG2 C 13 23.251 0.10 . 1 . . . . 16 . . . 6185 1 191 . 1 1 16 16 VAL HG21 H 1 1.015 0.01 . 1 . . . . 16 . . . 6185 1 192 . 1 1 16 16 VAL HG22 H 1 1.015 0.01 . 1 . . . . 16 . . . 6185 1 193 . 1 1 16 16 VAL HG23 H 1 1.015 0.01 . 1 . . . . 16 . . . 6185 1 194 . 1 1 16 16 VAL CG1 C 13 22.716 0.10 . 1 . . . . 16 . . . 6185 1 195 . 1 1 16 16 VAL HG11 H 1 0.792 0.01 . 1 . . . . 16 . . . 6185 1 196 . 1 1 16 16 VAL HG12 H 1 0.792 0.01 . 1 . . . . 16 . . . 6185 1 197 . 1 1 16 16 VAL HG13 H 1 0.792 0.01 . 1 . . . . 16 . . . 6185 1 198 . 1 1 17 17 ALA N N 15 121.629 0.10 . 1 . . . . 17 . . . 6185 1 199 . 1 1 17 17 ALA H H 1 7.647 0.01 . 1 . . . . 17 . . . 6185 1 200 . 1 1 17 17 ALA CA C 13 55.083 0.10 . 1 . . . . 17 . . . 6185 1 201 . 1 1 17 17 ALA HA H 1 3.476 0.01 . 1 . . . . 17 . . . 6185 1 202 . 1 1 17 17 ALA CB C 13 17.259 0.10 . 1 . . . . 17 . . . 6185 1 203 . 1 1 17 17 ALA HB1 H 1 1.299 0.01 . 1 . . . . 17 . . . 6185 1 204 . 1 1 17 17 ALA HB2 H 1 1.299 0.01 . 1 . . . . 17 . . . 6185 1 205 . 1 1 17 17 ALA HB3 H 1 1.299 0.01 . 1 . . . . 17 . . . 6185 1 206 . 1 1 18 18 LYS N N 15 116.375 0.10 . 1 . . . . 18 . . . 6185 1 207 . 1 1 18 18 LYS H H 1 8.080 0.01 . 1 . . . . 18 . . . 6185 1 208 . 1 1 18 18 LYS CA C 13 58.673 0.10 . 1 . . . . 18 . . . 6185 1 209 . 1 1 18 18 LYS HA H 1 4.052 0.01 . 1 . . . . 18 . . . 6185 1 210 . 1 1 18 18 LYS CB C 13 32.392 0.10 . 1 . . . . 18 . . . 6185 1 211 . 1 1 18 18 LYS HB3 H 1 1.848 0.01 . 2 . . . . 18 . . . 6185 1 212 . 1 1 18 18 LYS HB2 H 1 1.703 0.01 . 2 . . . . 18 . . . 6185 1 213 . 1 1 18 18 LYS CG C 13 24.872 0.10 . 1 . . . . 18 . . . 6185 1 214 . 1 1 18 18 LYS HG3 H 1 1.537 0.01 . 2 . . . . 18 . . . 6185 1 215 . 1 1 18 18 LYS HG2 H 1 1.457 0.01 . 2 . . . . 18 . . . 6185 1 216 . 1 1 18 18 LYS CD C 13 29.275 0.10 . 1 . . . . 18 . . . 6185 1 217 . 1 1 18 18 LYS HD3 H 1 1.690 0.01 . 1 . . . . 18 . . . 6185 1 218 . 1 1 18 18 LYS HD2 H 1 1.690 0.01 . 1 . . . . 18 . . . 6185 1 219 . 1 1 18 18 LYS HE3 H 1 3.001 0.01 . 1 . . . . 18 . . . 6185 1 220 . 1 1 18 18 LYS HE2 H 1 3.001 0.01 . 1 . . . . 18 . . . 6185 1 221 . 1 1 19 19 ALA N N 15 121.446 0.10 . 1 . . . . 19 . . . 6185 1 222 . 1 1 19 19 ALA H H 1 7.593 0.01 . 1 . . . . 19 . . . 6185 1 223 . 1 1 19 19 ALA CA C 13 54.710 0.10 . 1 . . . . 19 . . . 6185 1 224 . 1 1 19 19 ALA HA H 1 4.131 0.01 . 1 . . . . 19 . . . 6185 1 225 . 1 1 19 19 ALA CB C 13 18.822 0.10 . 1 . . . . 19 . . . 6185 1 226 . 1 1 19 19 ALA HB1 H 1 1.337 0.01 . 1 . . . . 19 . . . 6185 1 227 . 1 1 19 19 ALA HB2 H 1 1.337 0.01 . 1 . . . . 19 . . . 6185 1 228 . 1 1 19 19 ALA HB3 H 1 1.337 0.01 . 1 . . . . 19 . . . 6185 1 229 . 1 1 20 20 LEU N N 15 113.571 0.10 . 1 . . . . 20 . . . 6185 1 230 . 1 1 20 20 LEU H H 1 7.491 0.01 . 1 . . . . 20 . . . 6185 1 231 . 1 1 20 20 LEU CA C 13 54.262 0.10 . 1 . . . . 20 . . . 6185 1 232 . 1 1 20 20 LEU HA H 1 4.418 0.01 . 1 . . . . 20 . . . 6185 1 233 . 1 1 20 20 LEU CB C 13 44.588 0.10 . 1 . . . . 20 . . . 6185 1 234 . 1 1 20 20 LEU HB3 H 1 1.640 0.01 . 2 . . . . 20 . . . 6185 1 235 . 1 1 20 20 LEU HB2 H 1 1.650 0.01 . 2 . . . . 20 . . . 6185 1 236 . 1 1 20 20 LEU CG C 13 27.153 0.10 . 1 . . . . 20 . . . 6185 1 237 . 1 1 20 20 LEU HG H 1 1.642 0.01 . 1 . . . . 20 . . . 6185 1 238 . 1 1 20 20 LEU CD1 C 13 26.105 0.10 . 1 . . . . 20 . . . 6185 1 239 . 1 1 20 20 LEU HD11 H 1 1.069 0.01 . 1 . . . . 20 . . . 6185 1 240 . 1 1 20 20 LEU HD12 H 1 1.069 0.01 . 1 . . . . 20 . . . 6185 1 241 . 1 1 20 20 LEU HD13 H 1 1.069 0.01 . 1 . . . . 20 . . . 6185 1 242 . 1 1 20 20 LEU CD2 C 13 22.616 0.10 . 1 . . . . 20 . . . 6185 1 243 . 1 1 20 20 LEU HD21 H 1 0.938 0.01 . 1 . . . . 20 . . . 6185 1 244 . 1 1 20 20 LEU HD22 H 1 0.938 0.01 . 1 . . . . 20 . . . 6185 1 245 . 1 1 20 20 LEU HD23 H 1 0.938 0.01 . 1 . . . . 20 . . . 6185 1 246 . 1 1 21 21 GLY N N 15 111.610 0.10 . 1 . . . . 21 . . . 6185 1 247 . 1 1 21 21 GLY H H 1 8.119 0.01 . 1 . . . . 21 . . . 6185 1 248 . 1 1 21 21 GLY CA C 13 46.874 0.10 . 1 . . . . 21 . . . 6185 1 249 . 1 1 21 21 GLY HA3 H 1 3.972 0.01 . 1 . . . . 21 . . . 6185 1 250 . 1 1 21 21 GLY HA2 H 1 3.972 0.01 . 1 . . . . 21 . . . 6185 1 251 . 1 1 22 22 ILE N N 15 112.784 0.10 . 1 . . . . 22 . . . 6185 1 252 . 1 1 22 22 ILE H H 1 7.900 0.01 . 1 . . . . 22 . . . 6185 1 253 . 1 1 22 22 ILE CA C 13 59.205 0.10 . 1 . . . . 22 . . . 6185 1 254 . 1 1 22 22 ILE HA H 1 4.800 0.01 . 1 . . . . 22 . . . 6185 1 255 . 1 1 22 22 ILE CB C 13 40.838 0.10 . 1 . . . . 22 . . . 6185 1 256 . 1 1 22 22 ILE HB H 1 2.075 0.01 . 1 . . . . 22 . . . 6185 1 257 . 1 1 22 22 ILE CG1 C 13 24.302 0.10 . 2 . . . . 22 . . . 6185 1 258 . 1 1 22 22 ILE HG13 H 1 0.922 0.01 . 1 . . . . 22 . . . 6185 1 259 . 1 1 22 22 ILE HG12 H 1 1.265 0.01 . 1 . . . . 22 . . . 6185 1 260 . 1 1 22 22 ILE CD1 C 13 14.092 0.10 . 1 . . . . 22 . . . 6185 1 261 . 1 1 22 22 ILE HD11 H 1 0.759 0.01 . 1 . . . . 22 . . . 6185 1 262 . 1 1 22 22 ILE HD12 H 1 0.759 0.01 . 1 . . . . 22 . . . 6185 1 263 . 1 1 22 22 ILE HD13 H 1 0.759 0.01 . 1 . . . . 22 . . . 6185 1 264 . 1 1 22 22 ILE CG2 C 13 17.050 0.10 . 2 . . . . 22 . . . 6185 1 265 . 1 1 22 22 ILE HG21 H 1 0.873 0.01 . 1 . . . . 22 . . . 6185 1 266 . 1 1 22 22 ILE HG22 H 1 0.873 0.01 . 1 . . . . 22 . . . 6185 1 267 . 1 1 22 22 ILE HG23 H 1 0.873 0.01 . 1 . . . . 22 . . . 6185 1 268 . 1 1 23 23 SER N N 15 114.390 0.10 . 1 . . . . 23 . . . 6185 1 269 . 1 1 23 23 SER H H 1 8.246 0.01 . 1 . . . . 23 . . . 6185 1 270 . 1 1 23 23 SER CA C 13 57.281 0.10 . 1 . . . . 23 . . . 6185 1 271 . 1 1 23 23 SER HA H 1 4.435 0.01 . 1 . . . . 23 . . . 6185 1 272 . 1 1 23 23 SER CB C 13 65.015 0.10 . 1 . . . . 23 . . . 6185 1 273 . 1 1 23 23 SER HB3 H 1 4.250 0.01 . 2 . . . . 23 . . . 6185 1 274 . 1 1 23 23 SER HB2 H 1 3.929 0.01 . 2 . . . . 23 . . . 6185 1 275 . 1 1 24 24 ASP N N 15 121.498 0.10 . 1 . . . . 24 . . . 6185 1 276 . 1 1 24 24 ASP H H 1 8.545 0.01 . 1 . . . . 24 . . . 6185 1 277 . 1 1 24 24 ASP CA C 13 57.455 0.10 . 1 . . . . 24 . . . 6185 1 278 . 1 1 24 24 ASP HA H 1 3.926 0.01 . 1 . . . . 24 . . . 6185 1 279 . 1 1 24 24 ASP CB C 13 40.099 0.10 . 1 . . . . 24 . . . 6185 1 280 . 1 1 24 24 ASP HB3 H 1 2.480 0.01 . 2 . . . . 24 . . . 6185 1 281 . 1 1 24 24 ASP HB2 H 1 2.496 0.01 . 2 . . . . 24 . . . 6185 1 282 . 1 1 25 25 ALA N N 15 121.027 0.10 . 1 . . . . 25 . . . 6185 1 283 . 1 1 25 25 ALA H H 1 8.183 0.01 . 1 . . . . 25 . . . 6185 1 284 . 1 1 25 25 ALA CA C 13 54.517 0.10 . 1 . . . . 25 . . . 6185 1 285 . 1 1 25 25 ALA HA H 1 3.959 0.01 . 1 . . . . 25 . . . 6185 1 286 . 1 1 25 25 ALA CB C 13 17.961 0.10 . 1 . . . . 25 . . . 6185 1 287 . 1 1 25 25 ALA HB1 H 1 1.335 0.01 . 1 . . . . 25 . . . 6185 1 288 . 1 1 25 25 ALA HB2 H 1 1.335 0.01 . 1 . . . . 25 . . . 6185 1 289 . 1 1 25 25 ALA HB3 H 1 1.335 0.01 . 1 . . . . 25 . . . 6185 1 290 . 1 1 26 26 ALA N N 15 121.687 0.10 . 1 . . . . 26 . . . 6185 1 291 . 1 1 26 26 ALA H H 1 7.784 0.01 . 1 . . . . 26 . . . 6185 1 292 . 1 1 26 26 ALA CA C 13 54.945 0.10 . 1 . . . . 26 . . . 6185 1 293 . 1 1 26 26 ALA HA H 1 3.907 0.01 . 1 . . . . 26 . . . 6185 1 294 . 1 1 26 26 ALA CB C 13 17.908 0.10 . 1 . . . . 26 . . . 6185 1 295 . 1 1 26 26 ALA HB1 H 1 1.423 0.01 . 1 . . . . 26 . . . 6185 1 296 . 1 1 26 26 ALA HB2 H 1 1.423 0.01 . 1 . . . . 26 . . . 6185 1 297 . 1 1 26 26 ALA HB3 H 1 1.423 0.01 . 1 . . . . 26 . . . 6185 1 298 . 1 1 27 27 VAL N N 15 116.440 0.10 . 1 . . . . 27 . . . 6185 1 299 . 1 1 27 27 VAL H H 1 6.625 0.01 . 1 . . . . 27 . . . 6185 1 300 . 1 1 27 27 VAL CA C 13 64.312 0.10 . 1 . . . . 27 . . . 6185 1 301 . 1 1 27 27 VAL HA H 1 1.696 0.01 . 1 . . . . 27 . . . 6185 1 302 . 1 1 27 27 VAL CB C 13 31.039 0.10 . 1 . . . . 27 . . . 6185 1 303 . 1 1 27 27 VAL HB H 1 1.600 0.01 . 1 . . . . 27 . . . 6185 1 304 . 1 1 27 27 VAL CG2 C 13 21.933 0.10 . 1 . . . . 27 . . . 6185 1 305 . 1 1 27 27 VAL HG21 H 1 0.185 0.01 . 1 . . . . 27 . . . 6185 1 306 . 1 1 27 27 VAL HG22 H 1 0.185 0.01 . 1 . . . . 27 . . . 6185 1 307 . 1 1 27 27 VAL HG23 H 1 0.185 0.01 . 1 . . . . 27 . . . 6185 1 308 . 1 1 27 27 VAL CG1 C 13 20.508 0.10 . 1 . . . . 27 . . . 6185 1 309 . 1 1 27 27 VAL HG11 H 1 0.346 0.01 . 1 . . . . 27 . . . 6185 1 310 . 1 1 27 27 VAL HG12 H 1 0.346 0.01 . 1 . . . . 27 . . . 6185 1 311 . 1 1 27 27 VAL HG13 H 1 0.346 0.01 . 1 . . . . 27 . . . 6185 1 312 . 1 1 28 28 SER N N 15 115.237 0.10 . 1 . . . . 28 . . . 6185 1 313 . 1 1 28 28 SER H H 1 7.871 0.01 . 1 . . . . 28 . . . 6185 1 314 . 1 1 28 28 SER CA C 13 61.305 0.10 . 1 . . . . 28 . . . 6185 1 315 . 1 1 28 28 SER HA H 1 4.137 0.01 . 1 . . . . 28 . . . 6185 1 316 . 1 1 28 28 SER CB C 13 63.045 0.10 . 1 . . . . 28 . . . 6185 1 317 . 1 1 28 28 SER HB3 H 1 3.945 0.01 . 1 . . . . 28 . . . 6185 1 318 . 1 1 28 28 SER HB2 H 1 3.945 0.01 . 1 . . . . 28 . . . 6185 1 319 . 1 1 29 29 GLN N N 15 116.268 0.10 . 1 . . . . 29 . . . 6185 1 320 . 1 1 29 29 GLN H H 1 7.218 0.01 . 1 . . . . 29 . . . 6185 1 321 . 1 1 29 29 GLN CA C 13 55.966 0.10 . 1 . . . . 29 . . . 6185 1 322 . 1 1 29 29 GLN HA H 1 4.230 0.01 . 1 . . . . 29 . . . 6185 1 323 . 1 1 29 29 GLN CB C 13 29.298 0.10 . 1 . . . . 29 . . . 6185 1 324 . 1 1 29 29 GLN HB3 H 1 2.306 0.01 . 2 . . . . 29 . . . 6185 1 325 . 1 1 29 29 GLN HB2 H 1 2.060 0.01 . 2 . . . . 29 . . . 6185 1 326 . 1 1 29 29 GLN CG C 13 34.301 0.10 . 1 . . . . 29 . . . 6185 1 327 . 1 1 29 29 GLN HG3 H 1 2.543 0.01 . 2 . . . . 29 . . . 6185 1 328 . 1 1 29 29 GLN HG2 H 1 2.469 0.01 . 2 . . . . 29 . . . 6185 1 329 . 1 1 29 29 GLN NE2 N 15 111.964 0.10 . 1 . . . . 29 . . . 6185 1 330 . 1 1 29 29 GLN HE21 H 1 7.408 0.01 . 2 . . . . 29 . . . 6185 1 331 . 1 1 29 29 GLN HE22 H 1 6.870 0.01 . 2 . . . . 29 . . . 6185 1 332 . 1 1 30 30 TRP N N 15 121.762 0.10 . 1 . . . . 30 . . . 6185 1 333 . 1 1 30 30 TRP H H 1 7.592 0.01 . 1 . . . . 30 . . . 6185 1 334 . 1 1 30 30 TRP CA C 13 56.099 0.10 . 1 . . . . 30 . . . 6185 1 335 . 1 1 30 30 TRP HA H 1 4.910 0.01 . 1 . . . . 30 . . . 6185 1 336 . 1 1 30 30 TRP CB C 13 29.997 0.10 . 1 . . . . 30 . . . 6185 1 337 . 1 1 30 30 TRP HB3 H 1 3.484 0.01 . 2 . . . . 30 . . . 6185 1 338 . 1 1 30 30 TRP HB2 H 1 3.402 0.01 . 2 . . . . 30 . . . 6185 1 339 . 1 1 30 30 TRP CD1 C 13 124.974 0.10 . 2 . . . . 30 . . . 6185 1 340 . 1 1 30 30 TRP HD1 H 1 7.128 0.01 . 1 . . . . 30 . . . 6185 1 341 . 1 1 30 30 TRP NE1 N 15 128.064 0.10 . 1 . . . . 30 . . . 6185 1 342 . 1 1 30 30 TRP HE1 H 1 10.143 0.01 . 1 . . . . 30 . . . 6185 1 343 . 1 1 30 30 TRP CZ2 C 13 114.434 0.10 . 2 . . . . 30 . . . 6185 1 344 . 1 1 30 30 TRP HZ2 H 1 7.155 0.01 . 1 . . . . 30 . . . 6185 1 345 . 1 1 30 30 TRP CH2 C 13 123.570 0.10 . 1 . . . . 30 . . . 6185 1 346 . 1 1 30 30 TRP HH2 H 1 6.785 0.01 . 1 . . . . 30 . . . 6185 1 347 . 1 1 30 30 TRP CZ3 C 13 119.955 0.10 . 1 . . . . 30 . . . 6185 1 348 . 1 1 30 30 TRP HZ3 H 1 6.781 0.01 . 1 . . . . 30 . . . 6185 1 349 . 1 1 30 30 TRP CE3 C 13 119.849 0.10 . 2 . . . . 30 . . . 6185 1 350 . 1 1 30 30 TRP HE3 H 1 7.373 0.01 . 1 . . . . 30 . . . 6185 1 351 . 1 1 31 31 LYS N N 15 124.535 0.10 . 1 . . . . 31 . . . 6185 1 352 . 1 1 31 31 LYS H H 1 9.489 0.01 . 1 . . . . 31 . . . 6185 1 353 . 1 1 31 31 LYS CA C 13 54.677 0.10 . 1 . . . . 31 . . . 6185 1 354 . 1 1 31 31 LYS HA H 1 4.533 0.01 . 1 . . . . 31 . . . 6185 1 355 . 1 1 31 31 LYS CB C 13 31.931 0.10 . 1 . . . . 31 . . . 6185 1 356 . 1 1 31 31 LYS HB3 H 1 2.263 0.01 . 2 . . . . 31 . . . 6185 1 357 . 1 1 31 31 LYS HB2 H 1 2.023 0.01 . 2 . . . . 31 . . . 6185 1 358 . 1 1 31 31 LYS CG C 13 25.591 0.10 . 1 . . . . 31 . . . 6185 1 359 . 1 1 31 31 LYS HG3 H 1 1.768 0.01 . 2 . . . . 31 . . . 6185 1 360 . 1 1 31 31 LYS HG2 H 1 1.649 0.01 . 2 . . . . 31 . . . 6185 1 361 . 1 1 31 31 LYS CD C 13 28.688 0.10 . 1 . . . . 31 . . . 6185 1 362 . 1 1 31 31 LYS HD3 H 1 1.837 0.01 . 1 . . . . 31 . . . 6185 1 363 . 1 1 31 31 LYS HD2 H 1 1.837 0.01 . 1 . . . . 31 . . . 6185 1 364 . 1 1 31 31 LYS CE C 13 42.469 0.10 . 1 . . . . 31 . . . 6185 1 365 . 1 1 31 31 LYS HE3 H 1 3.163 0.01 . 1 . . . . 31 . . . 6185 1 366 . 1 1 31 31 LYS HE2 H 1 3.163 0.01 . 1 . . . . 31 . . . 6185 1 367 . 1 1 32 32 GLU N N 15 114.769 0.10 . 1 . . . . 32 . . . 6185 1 368 . 1 1 32 32 GLU H H 1 8.110 0.01 . 1 . . . . 32 . . . 6185 1 369 . 1 1 32 32 GLU CA C 13 60.336 0.10 . 1 . . . . 32 . . . 6185 1 370 . 1 1 32 32 GLU HA H 1 4.065 0.01 . 1 . . . . 32 . . . 6185 1 371 . 1 1 32 32 GLU CB C 13 29.683 0.10 . 1 . . . . 32 . . . 6185 1 372 . 1 1 32 32 GLU HB3 H 1 2.212 0.01 . 2 . . . . 32 . . . 6185 1 373 . 1 1 32 32 GLU CG C 13 36.910 0.10 . 1 . . . . 32 . . . 6185 1 374 . 1 1 32 32 GLU HG3 H 1 2.511 0.01 . 2 . . . . 32 . . . 6185 1 375 . 1 1 33 33 VAL N N 15 119.494 0.10 . 1 . . . . 33 . . . 6185 1 376 . 1 1 33 33 VAL H H 1 7.658 0.01 . 1 . . . . 33 . . . 6185 1 377 . 1 1 33 33 VAL CA C 13 61.975 0.10 . 1 . . . . 33 . . . 6185 1 378 . 1 1 33 33 VAL HA H 1 4.359 0.01 . 1 . . . . 33 . . . 6185 1 379 . 1 1 33 33 VAL CB C 13 32.282 0.10 . 1 . . . . 33 . . . 6185 1 380 . 1 1 33 33 VAL HB H 1 1.802 0.01 . 1 . . . . 33 . . . 6185 1 381 . 1 1 33 33 VAL CG2 C 13 21.689 0.10 . 1 . . . . 33 . . . 6185 1 382 . 1 1 33 33 VAL HG21 H 1 0.783 0.01 . 1 . . . . 33 . . . 6185 1 383 . 1 1 33 33 VAL HG22 H 1 0.783 0.01 . 1 . . . . 33 . . . 6185 1 384 . 1 1 33 33 VAL HG23 H 1 0.783 0.01 . 1 . . . . 33 . . . 6185 1 385 . 1 1 33 33 VAL CG1 C 13 21.093 0.10 . 1 . . . . 33 . . . 6185 1 386 . 1 1 33 33 VAL HG11 H 1 0.628 0.01 . 1 . . . . 33 . . . 6185 1 387 . 1 1 33 33 VAL HG12 H 1 0.628 0.01 . 1 . . . . 33 . . . 6185 1 388 . 1 1 33 33 VAL HG13 H 1 0.628 0.01 . 1 . . . . 33 . . . 6185 1 389 . 1 1 34 34 ILE N N 15 122.499 0.10 . 1 . . . . 34 . . . 6185 1 390 . 1 1 34 34 ILE H H 1 7.940 0.01 . 1 . . . . 34 . . . 6185 1 391 . 1 1 34 34 ILE CA C 13 60.745 0.10 . 1 . . . . 34 . . . 6185 1 392 . 1 1 34 34 ILE HA H 1 4.028 0.01 . 1 . . . . 34 . . . 6185 1 393 . 1 1 34 34 ILE CB C 13 34.479 0.10 . 1 . . . . 34 . . . 6185 1 394 . 1 1 34 34 ILE HB H 1 0.766 0.01 . 1 . . . . 34 . . . 6185 1 395 . 1 1 34 34 ILE CG1 C 13 24.984 0.10 . 2 . . . . 34 . . . 6185 1 396 . 1 1 34 34 ILE HG13 H 1 0.775 0.01 . 1 . . . . 34 . . . 6185 1 397 . 1 1 34 34 ILE HG12 H 1 0.997 0.01 . 1 . . . . 34 . . . 6185 1 398 . 1 1 34 34 ILE CD1 C 13 15.124 0.10 . 1 . . . . 34 . . . 6185 1 399 . 1 1 34 34 ILE HD11 H 1 0.184 0.01 . 1 . . . . 34 . . . 6185 1 400 . 1 1 34 34 ILE HD12 H 1 0.184 0.01 . 1 . . . . 34 . . . 6185 1 401 . 1 1 34 34 ILE HD13 H 1 0.184 0.01 . 1 . . . . 34 . . . 6185 1 402 . 1 1 34 34 ILE CG2 C 13 18.123 0.10 . 2 . . . . 34 . . . 6185 1 403 . 1 1 34 34 ILE HG21 H 1 0.616 0.01 . 1 . . . . 34 . . . 6185 1 404 . 1 1 34 34 ILE HG22 H 1 0.616 0.01 . 1 . . . . 34 . . . 6185 1 405 . 1 1 34 34 ILE HG23 H 1 0.616 0.01 . 1 . . . . 34 . . . 6185 1 406 . 1 1 35 35 PRO CA C 13 63.755 0.10 . 1 . . . . 35 . . . 6185 1 407 . 1 1 35 35 PRO HA H 1 4.318 0.01 . 1 . . . . 35 . . . 6185 1 408 . 1 1 35 35 PRO CB C 13 31.813 0.10 . 1 . . . . 35 . . . 6185 1 409 . 1 1 35 35 PRO HB3 H 1 2.390 0.01 . 2 . . . . 35 . . . 6185 1 410 . 1 1 35 35 PRO HB2 H 1 2.025 0.01 . 2 . . . . 35 . . . 6185 1 411 . 1 1 35 35 PRO CG C 13 28.698 0.10 . 1 . . . . 35 . . . 6185 1 412 . 1 1 35 35 PRO HG3 H 1 2.149 0.01 . 2 . . . . 35 . . . 6185 1 413 . 1 1 35 35 PRO HG2 H 1 1.940 0.01 . 2 . . . . 35 . . . 6185 1 414 . 1 1 35 35 PRO CD C 13 50.263 0.10 . 1 . . . . 35 . . . 6185 1 415 . 1 1 35 35 PRO HD3 H 1 3.242 0.01 . 2 . . . . 35 . . . 6185 1 416 . 1 1 35 35 PRO HD2 H 1 2.294 0.01 . 2 . . . . 35 . . . 6185 1 417 . 1 1 36 36 GLU N N 15 126.238 0.10 . 1 . . . . 36 . . . 6185 1 418 . 1 1 36 36 GLU H H 1 8.715 0.01 . 1 . . . . 36 . . . 6185 1 419 . 1 1 36 36 GLU CA C 13 60.167 0.10 . 1 . . . . 36 . . . 6185 1 420 . 1 1 36 36 GLU HA H 1 3.327 0.01 . 1 . . . . 36 . . . 6185 1 421 . 1 1 36 36 GLU CB C 13 29.687 0.10 . 1 . . . . 36 . . . 6185 1 422 . 1 1 36 36 GLU HB3 H 1 1.699 0.01 . 2 . . . . 36 . . . 6185 1 423 . 1 1 36 36 GLU HB2 H 1 1.540 0.01 . 2 . . . . 36 . . . 6185 1 424 . 1 1 36 36 GLU CG C 13 36.348 0.10 . 1 . . . . 36 . . . 6185 1 425 . 1 1 36 36 GLU HG3 H 1 1.956 0.01 . 2 . . . . 36 . . . 6185 1 426 . 1 1 36 36 GLU HG2 H 1 1.783 0.01 . 2 . . . . 36 . . . 6185 1 427 . 1 1 37 37 LYS N N 15 115.156 0.10 . 1 . . . . 37 . . . 6185 1 428 . 1 1 37 37 LYS H H 1 8.637 0.01 . 1 . . . . 37 . . . 6185 1 429 . 1 1 37 37 LYS CA C 13 59.288 0.10 . 1 . . . . 37 . . . 6185 1 430 . 1 1 37 37 LYS HA H 1 3.958 0.01 . 1 . . . . 37 . . . 6185 1 431 . 1 1 37 37 LYS CB C 13 31.826 0.10 . 1 . . . . 37 . . . 6185 1 432 . 1 1 37 37 LYS HB3 H 1 1.796 0.01 . 2 . . . . 37 . . . 6185 1 433 . 1 1 37 37 LYS HB2 H 1 1.734 0.01 . 2 . . . . 37 . . . 6185 1 434 . 1 1 37 37 LYS CG C 13 25.002 0.10 . 1 . . . . 37 . . . 6185 1 435 . 1 1 37 37 LYS HG3 H 1 1.475 0.01 . 2 . . . . 37 . . . 6185 1 436 . 1 1 37 37 LYS HG2 H 1 1.347 0.01 . 2 . . . . 37 . . . 6185 1 437 . 1 1 37 37 LYS CD C 13 29.062 0.10 . 1 . . . . 37 . . . 6185 1 438 . 1 1 37 37 LYS HD3 H 1 1.660 0.01 . 2 . . . . 37 . . . 6185 1 439 . 1 1 37 37 LYS HD2 H 1 1.667 0.01 . 2 . . . . 37 . . . 6185 1 440 . 1 1 37 37 LYS HE3 H 1 2.990 0.01 . 2 . . . . 37 . . . 6185 1 441 . 1 1 38 38 ASP N N 15 118.995 0.10 . 1 . . . . 38 . . . 6185 1 442 . 1 1 38 38 ASP H H 1 6.947 0.01 . 1 . . . . 38 . . . 6185 1 443 . 1 1 38 38 ASP CA C 13 57.306 0.10 . 1 . . . . 38 . . . 6185 1 444 . 1 1 38 38 ASP HA H 1 4.523 0.01 . 1 . . . . 38 . . . 6185 1 445 . 1 1 38 38 ASP CB C 13 41.579 0.10 . 1 . . . . 38 . . . 6185 1 446 . 1 1 38 38 ASP HB3 H 1 2.212 0.01 . 2 . . . . 38 . . . 6185 1 447 . 1 1 38 38 ASP HB2 H 1 2.403 0.01 . 2 . . . . 38 . . . 6185 1 448 . 1 1 39 39 ALA N N 15 123.875 0.10 . 1 . . . . 39 . . . 6185 1 449 . 1 1 39 39 ALA H H 1 7.981 0.01 . 1 . . . . 39 . . . 6185 1 450 . 1 1 39 39 ALA CA C 13 55.325 0.10 . 1 . . . . 39 . . . 6185 1 451 . 1 1 39 39 ALA HA H 1 4.182 0.01 . 1 . . . . 39 . . . 6185 1 452 . 1 1 39 39 ALA CB C 13 19.425 0.10 . 1 . . . . 39 . . . 6185 1 453 . 1 1 39 39 ALA HB1 H 1 1.469 0.01 . 1 . . . . 39 . . . 6185 1 454 . 1 1 39 39 ALA HB2 H 1 1.469 0.01 . 1 . . . . 39 . . . 6185 1 455 . 1 1 39 39 ALA HB3 H 1 1.469 0.01 . 1 . . . . 39 . . . 6185 1 456 . 1 1 40 40 TYR N N 15 116.384 0.10 . 1 . . . . 40 . . . 6185 1 457 . 1 1 40 40 TYR H H 1 7.954 0.01 . 1 . . . . 40 . . . 6185 1 458 . 1 1 40 40 TYR CA C 13 61.312 0.10 . 1 . . . . 40 . . . 6185 1 459 . 1 1 40 40 TYR HA H 1 3.855 0.01 . 1 . . . . 40 . . . 6185 1 460 . 1 1 40 40 TYR CB C 13 37.780 0.10 . 1 . . . . 40 . . . 6185 1 461 . 1 1 40 40 TYR HB3 H 1 2.817 0.01 . 2 . . . . 40 . . . 6185 1 462 . 1 1 40 40 TYR HB2 H 1 2.552 0.01 . 2 . . . . 40 . . . 6185 1 463 . 1 1 40 40 TYR CD1 C 13 132.691 0.10 . 1 . . . . 40 . . . 6185 1 464 . 1 1 40 40 TYR HD1 H 1 6.792 0.01 . 1 . . . . 40 . . . 6185 1 465 . 1 1 40 40 TYR CE1 C 13 118.054 0.10 . 1 . . . . 40 . . . 6185 1 466 . 1 1 40 40 TYR HE1 H 1 6.533 0.01 . 1 . . . . 40 . . . 6185 1 467 . 1 1 40 40 TYR CE2 C 13 118.054 0.10 . 1 . . . . 40 . . . 6185 1 468 . 1 1 40 40 TYR HE2 H 1 6.533 0.01 . 1 . . . . 40 . . . 6185 1 469 . 1 1 40 40 TYR CD2 C 13 132.691 0.10 . 1 . . . . 40 . . . 6185 1 470 . 1 1 40 40 TYR HD2 H 1 6.792 0.01 . 1 . . . . 40 . . . 6185 1 471 . 1 1 41 41 ARG N N 15 117.045 0.10 . 1 . . . . 41 . . . 6185 1 472 . 1 1 41 41 ARG H H 1 7.367 0.01 . 1 . . . . 41 . . . 6185 1 473 . 1 1 41 41 ARG CA C 13 59.049 0.10 . 1 . . . . 41 . . . 6185 1 474 . 1 1 41 41 ARG HA H 1 3.956 0.01 . 1 . . . . 41 . . . 6185 1 475 . 1 1 41 41 ARG CB C 13 29.886 0.10 . 1 . . . . 41 . . . 6185 1 476 . 1 1 41 41 ARG HB3 H 1 2.045 0.01 . 2 . . . . 41 . . . 6185 1 477 . 1 1 41 41 ARG HB2 H 1 1.991 0.01 . 2 . . . . 41 . . . 6185 1 478 . 1 1 41 41 ARG CG C 13 27.822 0.10 . 1 . . . . 41 . . . 6185 1 479 . 1 1 41 41 ARG HG3 H 1 1.928 0.01 . 2 . . . . 41 . . . 6185 1 480 . 1 1 41 41 ARG HG2 H 1 1.779 0.01 . 2 . . . . 41 . . . 6185 1 481 . 1 1 41 41 ARG CD C 13 43.267 0.10 . 1 . . . . 41 . . . 6185 1 482 . 1 1 41 41 ARG HD3 H 1 3.341 0.01 . 2 . . . . 41 . . . 6185 1 483 . 1 1 41 41 ARG HD2 H 1 3.306 0.01 . 2 . . . . 41 . . . 6185 1 484 . 1 1 41 41 ARG NE N 15 84.660 0.10 . 1 . . . . 41 . . . 6185 1 485 . 1 1 41 41 ARG HE H 1 7.350 0.01 . 1 . . . . 41 . . . 6185 1 486 . 1 1 42 42 LEU N N 15 120.582 0.10 . 1 . . . . 42 . . . 6185 1 487 . 1 1 42 42 LEU H H 1 8.798 0.01 . 1 . . . . 42 . . . 6185 1 488 . 1 1 42 42 LEU CA C 13 58.005 0.10 . 1 . . . . 42 . . . 6185 1 489 . 1 1 42 42 LEU HA H 1 4.167 0.01 . 1 . . . . 42 . . . 6185 1 490 . 1 1 42 42 LEU CB C 13 41.973 0.10 . 1 . . . . 42 . . . 6185 1 491 . 1 1 42 42 LEU HB3 H 1 2.168 0.01 . 1 . . . . 42 . . . 6185 1 492 . 1 1 42 42 LEU HB2 H 1 1.217 0.01 . 1 . . . . 42 . . . 6185 1 493 . 1 1 42 42 LEU CG C 13 28.147 0.10 . 1 . . . . 42 . . . 6185 1 494 . 1 1 42 42 LEU HG H 1 1.940 0.01 . 1 . . . . 42 . . . 6185 1 495 . 1 1 42 42 LEU CD1 C 13 27.588 0.10 . 1 . . . . 42 . . . 6185 1 496 . 1 1 42 42 LEU HD11 H 1 0.955 0.01 . 1 . . . . 42 . . . 6185 1 497 . 1 1 42 42 LEU HD12 H 1 0.955 0.01 . 1 . . . . 42 . . . 6185 1 498 . 1 1 42 42 LEU HD13 H 1 0.955 0.01 . 1 . . . . 42 . . . 6185 1 499 . 1 1 42 42 LEU CD2 C 13 24.299 0.10 . 1 . . . . 42 . . . 6185 1 500 . 1 1 42 42 LEU HD21 H 1 0.995 0.01 . 1 . . . . 42 . . . 6185 1 501 . 1 1 42 42 LEU HD22 H 1 0.995 0.01 . 1 . . . . 42 . . . 6185 1 502 . 1 1 42 42 LEU HD23 H 1 0.995 0.01 . 1 . . . . 42 . . . 6185 1 503 . 1 1 43 43 GLU N N 15 123.603 0.10 . 1 . . . . 43 . . . 6185 1 504 . 1 1 43 43 GLU H H 1 7.930 0.01 . 1 . . . . 43 . . . 6185 1 505 . 1 1 43 43 GLU CA C 13 59.939 0.10 . 1 . . . . 43 . . . 6185 1 506 . 1 1 43 43 GLU HA H 1 4.384 0.01 . 1 . . . . 43 . . . 6185 1 507 . 1 1 43 43 GLU CB C 13 29.380 0.10 . 1 . . . . 43 . . . 6185 1 508 . 1 1 43 43 GLU HB3 H 1 2.150 0.01 . 1 . . . . 43 . . . 6185 1 509 . 1 1 43 43 GLU HB2 H 1 2.150 0.01 . 1 . . . . 43 . . . 6185 1 510 . 1 1 43 43 GLU CG C 13 37.203 0.10 . 1 . . . . 43 . . . 6185 1 511 . 1 1 43 43 GLU HG3 H 1 2.528 0.01 . 2 . . . . 43 . . . 6185 1 512 . 1 1 43 43 GLU HG2 H 1 2.147 0.01 . 2 . . . . 43 . . . 6185 1 513 . 1 1 44 44 ILE N N 15 119.036 0.10 . 1 . . . . 44 . . . 6185 1 514 . 1 1 44 44 ILE H H 1 7.144 0.01 . 1 . . . . 44 . . . 6185 1 515 . 1 1 44 44 ILE CA C 13 64.620 0.10 . 1 . . . . 44 . . . 6185 1 516 . 1 1 44 44 ILE HA H 1 3.837 0.01 . 1 . . . . 44 . . . 6185 1 517 . 1 1 44 44 ILE CB C 13 37.869 0.10 . 1 . . . . 44 . . . 6185 1 518 . 1 1 44 44 ILE HB H 1 2.130 0.01 . 1 . . . . 44 . . . 6185 1 519 . 1 1 44 44 ILE CG1 C 13 28.244 0.10 . 2 . . . . 44 . . . 6185 1 520 . 1 1 44 44 ILE HG13 H 1 1.590 0.01 . 1 . . . . 44 . . . 6185 1 521 . 1 1 44 44 ILE HG12 H 1 1.119 0.01 . 1 . . . . 44 . . . 6185 1 522 . 1 1 44 44 ILE CD1 C 13 12.585 0.10 . 1 . . . . 44 . . . 6185 1 523 . 1 1 44 44 ILE HD11 H 1 0.762 0.01 . 1 . . . . 44 . . . 6185 1 524 . 1 1 44 44 ILE HD12 H 1 0.762 0.01 . 1 . . . . 44 . . . 6185 1 525 . 1 1 44 44 ILE HD13 H 1 0.762 0.01 . 1 . . . . 44 . . . 6185 1 526 . 1 1 44 44 ILE CG2 C 13 17.062 0.10 . 2 . . . . 44 . . . 6185 1 527 . 1 1 44 44 ILE HG21 H 1 0.950 0.01 . 1 . . . . 44 . . . 6185 1 528 . 1 1 44 44 ILE HG22 H 1 0.950 0.01 . 1 . . . . 44 . . . 6185 1 529 . 1 1 44 44 ILE HG23 H 1 0.950 0.01 . 1 . . . . 44 . . . 6185 1 530 . 1 1 45 45 VAL N N 15 119.083 0.10 . 1 . . . . 45 . . . 6185 1 531 . 1 1 45 45 VAL H H 1 8.997 0.01 . 1 . . . . 45 . . . 6185 1 532 . 1 1 45 45 VAL CA C 13 65.736 0.10 . 1 . . . . 45 . . . 6185 1 533 . 1 1 45 45 VAL HA H 1 4.071 0.01 . 1 . . . . 45 . . . 6185 1 534 . 1 1 45 45 VAL CB C 13 32.358 0.10 . 1 . . . . 45 . . . 6185 1 535 . 1 1 45 45 VAL HB H 1 2.361 0.01 . 1 . . . . 45 . . . 6185 1 536 . 1 1 45 45 VAL CG2 C 13 22.032 0.10 . 1 . . . . 45 . . . 6185 1 537 . 1 1 45 45 VAL HG21 H 1 1.232 0.01 . 1 . . . . 45 . . . 6185 1 538 . 1 1 45 45 VAL HG22 H 1 1.232 0.01 . 1 . . . . 45 . . . 6185 1 539 . 1 1 45 45 VAL HG23 H 1 1.232 0.01 . 1 . . . . 45 . . . 6185 1 540 . 1 1 45 45 VAL CG1 C 13 21.357 0.10 . 1 . . . . 45 . . . 6185 1 541 . 1 1 45 45 VAL HG11 H 1 1.214 0.01 . 1 . . . . 45 . . . 6185 1 542 . 1 1 45 45 VAL HG12 H 1 1.214 0.01 . 1 . . . . 45 . . . 6185 1 543 . 1 1 45 45 VAL HG13 H 1 1.214 0.01 . 1 . . . . 45 . . . 6185 1 544 . 1 1 46 46 THR N N 15 106.994 0.10 . 1 . . . . 46 . . . 6185 1 545 . 1 1 46 46 THR H H 1 7.870 0.01 . 1 . . . . 46 . . . 6185 1 546 . 1 1 46 46 THR CA C 13 61.783 0.10 . 1 . . . . 46 . . . 6185 1 547 . 1 1 46 46 THR HA H 1 4.589 0.01 . 1 . . . . 46 . . . 6185 1 548 . 1 1 46 46 THR CB C 13 69.869 0.10 . 1 . . . . 46 . . . 6185 1 549 . 1 1 46 46 THR HB H 1 4.520 0.01 . 1 . . . . 46 . . . 6185 1 550 . 1 1 46 46 THR CG2 C 13 22.180 0.10 . 1 . . . . 46 . . . 6185 1 551 . 1 1 46 46 THR HG21 H 1 1.290 0.01 . 1 . . . . 46 . . . 6185 1 552 . 1 1 46 46 THR HG22 H 1 1.290 0.01 . 1 . . . . 46 . . . 6185 1 553 . 1 1 46 46 THR HG23 H 1 1.290 0.01 . 1 . . . . 46 . . . 6185 1 554 . 1 1 47 47 ALA N N 15 127.357 0.10 . 1 . . . . 47 . . . 6185 1 555 . 1 1 47 47 ALA H H 1 8.239 0.01 . 1 . . . . 47 . . . 6185 1 556 . 1 1 47 47 ALA CA C 13 52.908 0.10 . 1 . . . . 47 . . . 6185 1 557 . 1 1 47 47 ALA HA H 1 4.174 0.01 . 1 . . . . 47 . . . 6185 1 558 . 1 1 47 47 ALA CB C 13 16.690 0.10 . 1 . . . . 47 . . . 6185 1 559 . 1 1 47 47 ALA HB1 H 1 1.493 0.01 . 1 . . . . 47 . . . 6185 1 560 . 1 1 47 47 ALA HB2 H 1 1.493 0.01 . 1 . . . . 47 . . . 6185 1 561 . 1 1 47 47 ALA HB3 H 1 1.493 0.01 . 1 . . . . 47 . . . 6185 1 562 . 1 1 48 48 GLY N N 15 103.816 0.10 . 1 . . . . 48 . . . 6185 1 563 . 1 1 48 48 GLY H H 1 8.804 0.01 . 1 . . . . 48 . . . 6185 1 564 . 1 1 48 48 GLY CA C 13 45.344 0.10 . 1 . . . . 48 . . . 6185 1 565 . 1 1 48 48 GLY HA3 H 1 4.197 0.01 . 2 . . . . 48 . . . 6185 1 566 . 1 1 48 48 GLY HA2 H 1 3.543 0.01 . 2 . . . . 48 . . . 6185 1 567 . 1 1 49 49 ALA N N 15 123.750 0.10 . 1 . . . . 49 . . . 6185 1 568 . 1 1 49 49 ALA H H 1 7.724 0.01 . 1 . . . . 49 . . . 6185 1 569 . 1 1 49 49 ALA CA C 13 54.920 0.10 . 1 . . . . 49 . . . 6185 1 570 . 1 1 49 49 ALA HA H 1 4.068 0.01 . 1 . . . . 49 . . . 6185 1 571 . 1 1 49 49 ALA CB C 13 18.722 0.10 . 1 . . . . 49 . . . 6185 1 572 . 1 1 49 49 ALA HB1 H 1 1.370 0.01 . 1 . . . . 49 . . . 6185 1 573 . 1 1 49 49 ALA HB2 H 1 1.370 0.01 . 1 . . . . 49 . . . 6185 1 574 . 1 1 49 49 ALA HB3 H 1 1.370 0.01 . 1 . . . . 49 . . . 6185 1 575 . 1 1 50 50 LEU N N 15 115.931 0.10 . 1 . . . . 50 . . . 6185 1 576 . 1 1 50 50 LEU H H 1 7.314 0.01 . 1 . . . . 50 . . . 6185 1 577 . 1 1 50 50 LEU CA C 13 53.019 0.10 . 1 . . . . 50 . . . 6185 1 578 . 1 1 50 50 LEU HA H 1 4.379 0.01 . 1 . . . . 50 . . . 6185 1 579 . 1 1 50 50 LEU CB C 13 42.744 0.10 . 1 . . . . 50 . . . 6185 1 580 . 1 1 50 50 LEU HB3 H 1 1.304 0.01 . 2 . . . . 50 . . . 6185 1 581 . 1 1 50 50 LEU HB2 H 1 1.239 0.01 . 2 . . . . 50 . . . 6185 1 582 . 1 1 50 50 LEU CG C 13 26.570 0.10 . 1 . . . . 50 . . . 6185 1 583 . 1 1 50 50 LEU HG H 1 0.964 0.01 . 1 . . . . 50 . . . 6185 1 584 . 1 1 50 50 LEU CD1 C 13 27.990 0.10 . 1 . . . . 50 . . . 6185 1 585 . 1 1 50 50 LEU HD11 H 1 0.996 0.01 . 1 . . . . 50 . . . 6185 1 586 . 1 1 50 50 LEU HD12 H 1 0.996 0.01 . 1 . . . . 50 . . . 6185 1 587 . 1 1 50 50 LEU HD13 H 1 0.996 0.01 . 1 . . . . 50 . . . 6185 1 588 . 1 1 50 50 LEU CD2 C 13 22.704 0.10 . 1 . . . . 50 . . . 6185 1 589 . 1 1 50 50 LEU HD21 H 1 0.780 0.01 . 1 . . . . 50 . . . 6185 1 590 . 1 1 50 50 LEU HD22 H 1 0.780 0.01 . 1 . . . . 50 . . . 6185 1 591 . 1 1 50 50 LEU HD23 H 1 0.780 0.01 . 1 . . . . 50 . . . 6185 1 592 . 1 1 51 51 LYS N N 15 118.806 0.10 . 1 . . . . 51 . . . 6185 1 593 . 1 1 51 51 LYS H H 1 7.954 0.01 . 1 . . . . 51 . . . 6185 1 594 . 1 1 51 51 LYS CA C 13 54.621 0.10 . 1 . . . . 51 . . . 6185 1 595 . 1 1 51 51 LYS HA H 1 4.424 0.01 . 1 . . . . 51 . . . 6185 1 596 . 1 1 51 51 LYS CB C 13 34.464 0.10 . 1 . . . . 51 . . . 6185 1 597 . 1 1 51 51 LYS HB3 H 1 1.683 0.01 . 2 . . . . 51 . . . 6185 1 598 . 1 1 51 51 LYS HB2 H 1 1.596 0.01 . 2 . . . . 51 . . . 6185 1 599 . 1 1 51 51 LYS CG C 13 24.705 0.10 . 1 . . . . 51 . . . 6185 1 600 . 1 1 51 51 LYS HG3 H 1 1.367 0.01 . 2 . . . . 51 . . . 6185 1 601 . 1 1 51 51 LYS HG2 H 1 1.299 0.01 . 2 . . . . 51 . . . 6185 1 602 . 1 1 51 51 LYS CD C 13 28.843 0.10 . 1 . . . . 51 . . . 6185 1 603 . 1 1 51 51 LYS HD3 H 1 1.654 0.01 . 1 . . . . 51 . . . 6185 1 604 . 1 1 51 51 LYS HD2 H 1 1.654 0.01 . 1 . . . . 51 . . . 6185 1 605 . 1 1 51 51 LYS CE C 13 42.300 0.10 . 1 . . . . 51 . . . 6185 1 606 . 1 1 51 51 LYS HE3 H 1 3.041 0.01 . 1 . . . . 51 . . . 6185 1 607 . 1 1 51 51 LYS HE2 H 1 3.041 0.01 . 1 . . . . 51 . . . 6185 1 608 . 1 1 52 52 TYR N N 15 127.116 0.10 . 1 . . . . 52 . . . 6185 1 609 . 1 1 52 52 TYR H H 1 9.211 0.01 . 1 . . . . 52 . . . 6185 1 610 . 1 1 52 52 TYR CA C 13 58.474 0.10 . 1 . . . . 52 . . . 6185 1 611 . 1 1 52 52 TYR HA H 1 4.203 0.01 . 1 . . . . 52 . . . 6185 1 612 . 1 1 52 52 TYR CB C 13 38.449 0.10 . 1 . . . . 52 . . . 6185 1 613 . 1 1 52 52 TYR HB3 H 1 3.004 0.01 . 2 . . . . 52 . . . 6185 1 614 . 1 1 52 52 TYR HB2 H 1 2.767 0.01 . 2 . . . . 52 . . . 6185 1 615 . 1 1 52 52 TYR CD1 C 13 132.794 0.10 . 1 . . . . 52 . . . 6185 1 616 . 1 1 52 52 TYR HD1 H 1 6.906 0.01 . 1 . . . . 52 . . . 6185 1 617 . 1 1 52 52 TYR CE1 C 13 118.423 0.10 . 1 . . . . 52 . . . 6185 1 618 . 1 1 52 52 TYR HE1 H 1 6.665 0.01 . 1 . . . . 52 . . . 6185 1 619 . 1 1 52 52 TYR CE2 C 13 118.423 0.10 . 1 . . . . 52 . . . 6185 1 620 . 1 1 52 52 TYR HE2 H 1 6.665 0.01 . 1 . . . . 52 . . . 6185 1 621 . 1 1 52 52 TYR CD2 C 13 132.794 0.10 . 1 . . . . 52 . . . 6185 1 622 . 1 1 52 52 TYR HD2 H 1 6.906 0.01 . 1 . . . . 52 . . . 6185 1 623 . 1 1 53 53 GLN N N 15 126.880 0.10 . 1 . . . . 53 . . . 6185 1 624 . 1 1 53 53 GLN H H 1 8.152 0.05 . 1 . . . . 53 . . . 6185 1 625 . 1 1 53 53 GLN CA C 13 54.106 0.10 . 1 . . . . 53 . . . 6185 1 626 . 1 1 53 53 GLN HA H 1 4.344 0.01 . 1 . . . . 53 . . . 6185 1 627 . 1 1 53 53 GLN CB C 13 29.715 0.10 . 1 . . . . 53 . . . 6185 1 628 . 1 1 53 53 GLN HB3 H 1 1.958 0.01 . 2 . . . . 53 . . . 6185 1 629 . 1 1 53 53 GLN HB2 H 1 1.781 0.01 . 2 . . . . 53 . . . 6185 1 630 . 1 1 53 53 GLN CG C 13 33.375 0.10 . 1 . . . . 53 . . . 6185 1 631 . 1 1 53 53 GLN HG3 H 1 2.184 0.01 . 2 . . . . 53 . . . 6185 1 632 . 1 1 53 53 GLN NE2 N 15 112.016 0.10 . 1 . . . . 53 . . . 6185 1 633 . 1 1 53 53 GLN HE21 H 1 6.910 0.01 . 2 . . . . 53 . . . 6185 1 634 . 1 1 53 53 GLN HE22 H 1 7.510 0.01 . 2 . . . . 53 . . . 6185 1 635 . 1 1 54 54 GLU N N 15 125.834 0.10 . 1 . . . . 54 . . . 6185 1 636 . 1 1 54 54 GLU H H 1 8.704 0.01 . 1 . . . . 54 . . . 6185 1 637 . 1 1 54 54 GLU CA C 13 58.628 0.10 . 1 . . . . 54 . . . 6185 1 638 . 1 1 54 54 GLU HA H 1 3.961 0.01 . 1 . . . . 54 . . . 6185 1 639 . 1 1 54 54 GLU CB C 13 29.650 0.10 . 1 . . . . 54 . . . 6185 1 640 . 1 1 54 54 GLU HB3 H 1 2.068 0.01 . 2 . . . . 54 . . . 6185 1 641 . 1 1 54 54 GLU HB2 H 1 2.032 0.01 . 2 . . . . 54 . . . 6185 1 642 . 1 1 54 54 GLU CG C 13 35.935 0.10 . 1 . . . . 54 . . . 6185 1 643 . 1 1 54 54 GLU HG3 H 1 2.329 0.01 . 1 . . . . 54 . . . 6185 1 644 . 1 1 54 54 GLU HG2 H 1 2.329 0.01 . 1 . . . . 54 . . . 6185 1 645 . 1 1 55 55 ASN N N 15 117.076 0.10 . 1 . . . . 55 . . . 6185 1 646 . 1 1 55 55 ASN H H 1 8.642 0.01 . 1 . . . . 55 . . . 6185 1 647 . 1 1 55 55 ASN CA C 13 54.613 0.10 . 1 . . . . 55 . . . 6185 1 648 . 1 1 55 55 ASN HA H 1 4.491 0.01 . 1 . . . . 55 . . . 6185 1 649 . 1 1 55 55 ASN CB C 13 37.692 0.10 . 1 . . . . 55 . . . 6185 1 650 . 1 1 55 55 ASN HB3 H 1 2.771 0.01 . 1 . . . . 55 . . . 6185 1 651 . 1 1 55 55 ASN HB2 H 1 2.771 0.01 . 1 . . . . 55 . . . 6185 1 652 . 1 1 55 55 ASN ND2 N 15 112.265 0.10 . 1 . . . . 55 . . . 6185 1 653 . 1 1 55 55 ASN HD21 H 1 7.600 0.01 . 2 . . . . 55 . . . 6185 1 654 . 1 1 55 55 ASN HD22 H 1 6.890 0.01 . 2 . . . . 55 . . . 6185 1 655 . 1 1 56 56 ALA N N 15 121.892 0.10 . 1 . . . . 56 . . . 6185 1 656 . 1 1 56 56 ALA H H 1 7.629 0.01 . 1 . . . . 56 . . . 6185 1 657 . 1 1 56 56 ALA CA C 13 53.170 0.10 . 1 . . . . 56 . . . 6185 1 658 . 1 1 56 56 ALA HA H 1 4.040 0.01 . 1 . . . . 56 . . . 6185 1 659 . 1 1 56 56 ALA CB C 13 18.496 0.10 . 1 . . . . 56 . . . 6185 1 660 . 1 1 56 56 ALA HB1 H 1 0.954 0.01 . 1 . . . . 56 . . . 6185 1 661 . 1 1 56 56 ALA HB2 H 1 0.954 0.01 . 1 . . . . 56 . . . 6185 1 662 . 1 1 56 56 ALA HB3 H 1 0.954 0.01 . 1 . . . . 56 . . . 6185 1 663 . 1 1 57 57 TYR N N 15 116.314 0.10 . 1 . . . . 57 . . . 6185 1 664 . 1 1 57 57 TYR H H 1 7.767 0.02 . 1 . . . . 57 . . . 6185 1 665 . 1 1 57 57 TYR CA C 13 58.508 0.10 . 1 . . . . 57 . . . 6185 1 666 . 1 1 57 57 TYR HA H 1 4.414 0.01 . 1 . . . . 57 . . . 6185 1 667 . 1 1 57 57 TYR CB C 13 39.477 0.10 . 1 . . . . 57 . . . 6185 1 668 . 1 1 57 57 TYR HB3 H 1 3.195 0.01 . 1 . . . . 57 . . . 6185 1 669 . 1 1 57 57 TYR HB2 H 1 2.784 0.01 . 1 . . . . 57 . . . 6185 1 670 . 1 1 57 57 TYR CD1 C 13 133.495 0.10 . 1 . . . . 57 . . . 6185 1 671 . 1 1 57 57 TYR HD1 H 1 7.068 0.01 . 1 . . . . 57 . . . 6185 1 672 . 1 1 57 57 TYR CE1 C 13 117.994 0.10 . 1 . . . . 57 . . . 6185 1 673 . 1 1 57 57 TYR HE1 H 1 6.784 0.01 . 1 . . . . 57 . . . 6185 1 674 . 1 1 57 57 TYR CE2 C 13 117.994 0.10 . 1 . . . . 57 . . . 6185 1 675 . 1 1 57 57 TYR HE2 H 1 6.784 0.01 . 1 . . . . 57 . . . 6185 1 676 . 1 1 57 57 TYR CD2 C 13 133.495 0.10 . 1 . . . . 57 . . . 6185 1 677 . 1 1 57 57 TYR HD2 H 1 7.068 0.01 . 1 . . . . 57 . . . 6185 1 678 . 1 1 58 58 ARG N N 15 120.742 0.10 . 1 . . . . 58 . . . 6185 1 679 . 1 1 58 58 ARG H H 1 7.746 0.01 . 1 . . . . 58 . . . 6185 1 680 . 1 1 58 58 ARG CA C 13 55.718 0.10 . 1 . . . . 58 . . . 6185 1 681 . 1 1 58 58 ARG HA H 1 4.422 0.01 . 1 . . . . 58 . . . 6185 1 682 . 1 1 58 58 ARG CB C 13 31.212 0.10 . 1 . . . . 58 . . . 6185 1 683 . 1 1 58 58 ARG HB3 H 1 1.886 0.01 . 2 . . . . 58 . . . 6185 1 684 . 1 1 58 58 ARG HB2 H 1 1.740 0.01 . 2 . . . . 58 . . . 6185 1 685 . 1 1 58 58 ARG CG C 13 26.646 0.10 . 1 . . . . 58 . . . 6185 1 686 . 1 1 58 58 ARG HG3 H 1 1.634 0.01 . 2 . . . . 58 . . . 6185 1 687 . 1 1 58 58 ARG HG2 H 1 1.588 0.01 . 2 . . . . 58 . . . 6185 1 688 . 1 1 58 58 ARG CD C 13 43.228 0.10 . 1 . . . . 58 . . . 6185 1 689 . 1 1 58 58 ARG HD3 H 1 3.212 0.01 . 1 . . . . 58 . . . 6185 1 690 . 1 1 58 58 ARG HD2 H 1 3.212 0.01 . 1 . . . . 58 . . . 6185 1 691 . 1 1 58 58 ARG NE N 15 84.160 0.10 . 1 . . . . 58 . . . 6185 1 692 . 1 1 58 58 ARG HE H 1 7.360 0.01 . 1 . . . . 58 . . . 6185 1 693 . 1 1 59 59 GLN N N 15 121.517 0.10 . 1 . . . . 59 . . . 6185 1 694 . 1 1 59 59 GLN H H 1 8.395 0.01 . 1 . . . . 59 . . . 6185 1 695 . 1 1 59 59 GLN CA C 13 55.615 0.10 . 1 . . . . 59 . . . 6185 1 696 . 1 1 59 59 GLN HA H 1 4.331 0.01 . 1 . . . . 59 . . . 6185 1 697 . 1 1 59 59 GLN CB C 13 29.595 0.10 . 1 . . . . 59 . . . 6185 1 698 . 1 1 59 59 GLN HB3 H 1 2.112 0.01 . 2 . . . . 59 . . . 6185 1 699 . 1 1 59 59 GLN HB2 H 1 2.007 0.01 . 2 . . . . 59 . . . 6185 1 700 . 1 1 59 59 GLN CG C 13 33.803 0.10 . 1 . . . . 59 . . . 6185 1 701 . 1 1 59 59 GLN HG3 H 1 2.392 0.01 . 1 . . . . 59 . . . 6185 1 702 . 1 1 59 59 GLN HG2 H 1 2.392 0.01 . 1 . . . . 59 . . . 6185 1 703 . 1 1 59 59 GLN NE2 N 15 112.887 0.10 . 1 . . . . 59 . . . 6185 1 704 . 1 1 59 59 GLN HE21 H 1 6.888 0.01 . 2 . . . . 59 . . . 6185 1 705 . 1 1 59 59 GLN HE22 H 1 7.605 0.01 . 2 . . . . 59 . . . 6185 1 706 . 1 1 60 60 ALA N N 15 126.670 0.10 . 1 . . . . 60 . . . 6185 1 707 . 1 1 60 60 ALA H H 1 8.394 0.01 . 1 . . . . 60 . . . 6185 1 708 . 1 1 60 60 ALA CA C 13 52.467 0.10 . 1 . . . . 60 . . . 6185 1 709 . 1 1 60 60 ALA HA H 1 4.318 0.01 . 1 . . . . 60 . . . 6185 1 710 . 1 1 60 60 ALA CB C 13 19.364 0.10 . 1 . . . . 60 . . . 6185 1 711 . 1 1 60 60 ALA HB1 H 1 1.409 0.01 . 1 . . . . 60 . . . 6185 1 712 . 1 1 60 60 ALA HB2 H 1 1.409 0.01 . 1 . . . . 60 . . . 6185 1 713 . 1 1 60 60 ALA HB3 H 1 1.409 0.01 . 1 . . . . 60 . . . 6185 1 714 . 1 1 61 61 ALA N N 15 129.543 0.10 . 1 . . . . 61 . . . 6185 1 715 . 1 1 61 61 ALA H H 1 8.014 0.01 . 1 . . . . 61 . . . 6185 1 716 . 1 1 61 61 ALA CA C 13 53.810 0.10 . 1 . . . . 61 . . . 6185 1 717 . 1 1 61 61 ALA HA H 1 4.138 0.01 . 1 . . . . 61 . . . 6185 1 718 . 1 1 61 61 ALA CB C 13 20.165 0.10 . 1 . . . . 61 . . . 6185 1 719 . 1 1 61 61 ALA HB1 H 1 1.355 0.01 . 1 . . . . 61 . . . 6185 1 720 . 1 1 61 61 ALA HB2 H 1 1.355 0.01 . 1 . . . . 61 . . . 6185 1 721 . 1 1 61 61 ALA HB3 H 1 1.355 0.01 . 1 . . . . 61 . . . 6185 1 stop_ save_