data_16721 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16721 _Entry.Title ; Solution structure of BRD1 PHD1 finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-12 _Entry.Accession_date 2010-02-12 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _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 SOLUTION _Entry.Details 'Solution structure of BRD1 PHD1 finger' _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 Jiahai Zhang . . . 16721 2 Jihui Wu . . . 16721 3 Yunyu Shi . . . 16721 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' . 16721 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PHD finger' . 16721 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16721 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 223 16721 '15N chemical shifts' 65 16721 '1H chemical shifts' 385 16721 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 1 . . 2012-08-03 2010-02-12 original author . 16721 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KU3 'BMRB Entry Tracking System' 16721 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16721 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of BRD1 PHD1 finger' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Su Qin . . . 16721 1 2 Jiahai Zhang . . . 16721 1 3 Jihui Wu . . . 16721 1 4 Yunyu Shi . . . 16721 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16721 _Assembly.ID 1 _Assembly.Name 'BRD1 PHD1 finger' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'BRD1 PHD1 finger' 1 $entity_1 A . yes native no no . . . 16721 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 16721 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 16721 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 16721 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'BRD1 PHD1 finger' _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 ; MGHHHHHHMQSLIDEDAVCS ICMDGESQNSNVILFCDMCN LAVHQECYGVPYIPEGQWLC RHCLQSRARPA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'C218S, C225S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6966.939 _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 BMRB 17244 . BRPF2-PHD1 . . . . . 87.32 88 100.00 100.00 7.28e-38 . . . . 16721 1 2 no PDB 2KU3 . "Solution Structure Of Brd1 Phd1 Finger" . . . . . 100.00 71 100.00 100.00 2.85e-44 . . . . 16721 1 3 no PDB 2L43 . "Structural Basis For Histone Code Recognition By Brpf2-Phd1 Finger" . . . . . 87.32 88 100.00 100.00 7.28e-38 . . . . 16721 1 4 no REF XP_009232775 . "PREDICTED: bromodomain-containing protein 1 isoform X1 [Pongo abelii]" . . . . . 69.01 969 97.96 97.96 2.50e-27 . . . . 16721 1 5 no REF XP_009232776 . "PREDICTED: bromodomain-containing protein 1 isoform X2 [Pongo abelii]" . . . . . 69.01 838 97.96 97.96 5.09e-27 . . . . 16721 1 6 no REF XP_009232777 . "PREDICTED: bromodomain-containing protein 1 isoform X3 [Pongo abelii]" . . . . . 69.01 803 97.96 97.96 5.60e-27 . . . . 16721 1 7 no REF XP_009232778 . "PREDICTED: bromodomain-containing protein 1 isoform X4 [Pongo abelii]" . . . . . 69.01 738 97.96 97.96 4.52e-27 . . . . 16721 1 8 no REF XP_009232779 . "PREDICTED: bromodomain-containing protein 1 isoform X5 [Pongo abelii]" . . . . . 69.01 702 97.96 97.96 5.86e-27 . . . . 16721 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Epigenetics 16721 1 'gene expression regulation' 16721 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 -8 MET . 16721 1 2 -7 GLY . 16721 1 3 -6 HIS . 16721 1 4 -5 HIS . 16721 1 5 -4 HIS . 16721 1 6 -3 HIS . 16721 1 7 -2 HIS . 16721 1 8 -1 HIS . 16721 1 9 0 MET . 16721 1 10 1 GLN . 16721 1 11 2 SER . 16721 1 12 3 LEU . 16721 1 13 4 ILE . 16721 1 14 5 ASP . 16721 1 15 6 GLU . 16721 1 16 7 ASP . 16721 1 17 8 ALA . 16721 1 18 9 VAL . 16721 1 19 10 CYS . 16721 1 20 11 SER . 16721 1 21 12 ILE . 16721 1 22 13 CYS . 16721 1 23 14 MET . 16721 1 24 15 ASP . 16721 1 25 16 GLY . 16721 1 26 17 GLU . 16721 1 27 18 SER . 16721 1 28 19 GLN . 16721 1 29 20 ASN . 16721 1 30 21 SER . 16721 1 31 22 ASN . 16721 1 32 23 VAL . 16721 1 33 24 ILE . 16721 1 34 25 LEU . 16721 1 35 26 PHE . 16721 1 36 27 CYS . 16721 1 37 28 ASP . 16721 1 38 29 MET . 16721 1 39 30 CYS . 16721 1 40 31 ASN . 16721 1 41 32 LEU . 16721 1 42 33 ALA . 16721 1 43 34 VAL . 16721 1 44 35 HIS . 16721 1 45 36 GLN . 16721 1 46 37 GLU . 16721 1 47 38 CYS . 16721 1 48 39 TYR . 16721 1 49 40 GLY . 16721 1 50 41 VAL . 16721 1 51 42 PRO . 16721 1 52 43 TYR . 16721 1 53 44 ILE . 16721 1 54 45 PRO . 16721 1 55 46 GLU . 16721 1 56 47 GLY . 16721 1 57 48 GLN . 16721 1 58 49 TRP . 16721 1 59 50 LEU . 16721 1 60 51 CYS . 16721 1 61 52 ARG . 16721 1 62 53 HIS . 16721 1 63 54 CYS . 16721 1 64 55 LEU . 16721 1 65 56 GLN . 16721 1 66 57 SER . 16721 1 67 58 ARG . 16721 1 68 59 ALA . 16721 1 69 60 ARG . 16721 1 70 61 PRO . 16721 1 71 62 ALA . 16721 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 16721 1 . GLY 2 2 16721 1 . HIS 3 3 16721 1 . HIS 4 4 16721 1 . HIS 5 5 16721 1 . HIS 6 6 16721 1 . HIS 7 7 16721 1 . HIS 8 8 16721 1 . MET 9 9 16721 1 . GLN 10 10 16721 1 . SER 11 11 16721 1 . LEU 12 12 16721 1 . ILE 13 13 16721 1 . ASP 14 14 16721 1 . GLU 15 15 16721 1 . ASP 16 16 16721 1 . ALA 17 17 16721 1 . VAL 18 18 16721 1 . CYS 19 19 16721 1 . SER 20 20 16721 1 . ILE 21 21 16721 1 . CYS 22 22 16721 1 . MET 23 23 16721 1 . ASP 24 24 16721 1 . GLY 25 25 16721 1 . GLU 26 26 16721 1 . SER 27 27 16721 1 . GLN 28 28 16721 1 . ASN 29 29 16721 1 . SER 30 30 16721 1 . ASN 31 31 16721 1 . VAL 32 32 16721 1 . ILE 33 33 16721 1 . LEU 34 34 16721 1 . PHE 35 35 16721 1 . CYS 36 36 16721 1 . ASP 37 37 16721 1 . MET 38 38 16721 1 . CYS 39 39 16721 1 . ASN 40 40 16721 1 . LEU 41 41 16721 1 . ALA 42 42 16721 1 . VAL 43 43 16721 1 . HIS 44 44 16721 1 . GLN 45 45 16721 1 . GLU 46 46 16721 1 . CYS 47 47 16721 1 . TYR 48 48 16721 1 . GLY 49 49 16721 1 . VAL 50 50 16721 1 . PRO 51 51 16721 1 . TYR 52 52 16721 1 . ILE 53 53 16721 1 . PRO 54 54 16721 1 . GLU 55 55 16721 1 . GLY 56 56 16721 1 . GLN 57 57 16721 1 . TRP 58 58 16721 1 . LEU 59 59 16721 1 . CYS 60 60 16721 1 . ARG 61 61 16721 1 . HIS 62 62 16721 1 . CYS 63 63 16721 1 . LEU 64 64 16721 1 . GLN 65 65 16721 1 . SER 66 66 16721 1 . ARG 67 67 16721 1 . ALA 68 68 16721 1 . ARG 69 69 16721 1 . PRO 70 70 16721 1 . ALA 71 71 16721 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16721 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 16721 2 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 16721 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . BRD1 . . . . 16721 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 16721 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli bl21(de3)' . . . . . . . . . . . . . . . p28 . . . . . . 16721 1 2 2 $ZN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli bl21(de3)' . . . . . . . . . . . . . . . p28 . . . . . . 16721 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 16721 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 16721 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16721 ZN [Zn++] SMILES CACTVS 3.341 16721 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16721 ZN [Zn+2] SMILES ACDLabs 10.04 16721 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16721 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16721 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 16721 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16721 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 16721 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16721 _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 'ZINC ION' 'natural abundance' . . 2 $ZN . . 2 . . mM . . . . 16721 1 2 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16721 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16721 1 4 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 16721 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16721 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16721 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16721 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'ZINC ION' 'natural abundance' . . 2 $ZN . . 2 . . mM . . . . 16721 2 2 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 16721 2 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 16721 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16721 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16721 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 16721 _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' 0.15 . M 16721 1 pH 6.7 . pH 16721 1 pressure 1 . atm 16721 1 temperature 293 . K 16721 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16721 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 16721 2 pD 6.7 . pH 16721 2 pressure 1 . atm 16721 2 temperature 293 . K 16721 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16721 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16721 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16721 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16721 _Software.ID 2 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16721 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16721 2 'data analysis' 16721 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16721 _Software.ID 3 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16721 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16721 3 'structure solution' 16721 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16721 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 16721 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16721 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16721 _Software.ID 5 _Software.Name Molmol _Software.Version 2K.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16721 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16721 5 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 16721 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'self-shielded Z-axis gradients' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 16721 _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 DMX . 500 'self-shielded Z-axis gradients' . . 16721 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 16721 _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 . . . . . . . . . . . . . . . . 16721 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16721 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 16721 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16721 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16721 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16721 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 16721 _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' . . . 16721 1 2 '3D CBCA(CO)NH' . . . 16721 1 3 '3D HNCACB' . . . 16721 1 4 '3D HNCO' . . . 16721 1 5 '3D HBHA(CO)NH' . . . 16721 1 6 '3D C(CO)NH' . . . 16721 1 7 '3D H(CCO)NH' . . . 16721 1 8 '3D 1H-15N NOESY' . . . 16721 1 9 '3D 1H-13C NOESY' . . . 16721 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 $NMRPipe . . 16721 1 2 $SPARKY . . 16721 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 10 10 GLN HA H 1 4.221 0.005 . 1 . . . . 1 Q HA . 16721 1 2 . 1 1 10 10 GLN HB2 H 1 1.988 0.001 . 2 . . . . 1 Q QB . 16721 1 3 . 1 1 10 10 GLN HB3 H 1 1.988 0.001 . 2 . . . . 1 Q QB . 16721 1 4 . 1 1 10 10 GLN HG2 H 1 2.277 0.001 . 2 . . . . 1 Q QG . 16721 1 5 . 1 1 10 10 GLN HG3 H 1 2.277 0.001 . 2 . . . . 1 Q QG . 16721 1 6 . 1 1 10 10 GLN C C 13 177.712 0 . . . . . . 1 Q CO . 16721 1 7 . 1 1 10 10 GLN CA C 13 56.267 0.003 . 1 . . . . 1 Q CA . 16721 1 8 . 1 1 10 10 GLN CB C 13 29.236 0.131 . 1 . . . . 1 Q CB . 16721 1 9 . 1 1 10 10 GLN CG C 13 33.746 0 . 1 . . . . 1 Q CG . 16721 1 10 . 1 1 11 11 SER H H 1 8.268 0.001 . 1 . . . . 2 S H . 16721 1 11 . 1 1 11 11 SER HA H 1 4.333 0.008 . 1 . . . . 2 S HA . 16721 1 12 . 1 1 11 11 SER HB2 H 1 3.78 0.002 . 2 . . . . 2 S QB . 16721 1 13 . 1 1 11 11 SER HB3 H 1 3.78 0.002 . 2 . . . . 2 S QB . 16721 1 14 . 1 1 11 11 SER C C 13 179.245 0 . . . . . . 2 S CO . 16721 1 15 . 1 1 11 11 SER CA C 13 58.441 0.078 . 1 . . . . 2 S CA . 16721 1 16 . 1 1 11 11 SER CB C 13 63.765 0.091 . 1 . . . . 2 S CB . 16721 1 17 . 1 1 11 11 SER N N 15 116.385 0.037 . 1 . . . . 2 S N . 16721 1 18 . 1 1 12 12 LEU H H 1 8.217 0.001 . 1 . . . . 3 L H . 16721 1 19 . 1 1 12 12 LEU HA H 1 4.28 0.003 . 1 . . . . 3 L HA . 16721 1 20 . 1 1 12 12 LEU HB2 H 1 1.511 0.007 . 2 . . . . 3 L QB . 16721 1 21 . 1 1 12 12 LEU HB3 H 1 1.511 0.007 . 2 . . . . 3 L QB . 16721 1 22 . 1 1 12 12 LEU HD11 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1 23 . 1 1 12 12 LEU HD12 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1 24 . 1 1 12 12 LEU HD13 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1 25 . 1 1 12 12 LEU HD21 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1 26 . 1 1 12 12 LEU HD22 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1 27 . 1 1 12 12 LEU HD23 H 1 0.792 0.007 . . . . . . 3 L QQD . 16721 1 28 . 1 1 12 12 LEU HG H 1 1.5 0.002 . 1 . . . . 3 L HG . 16721 1 29 . 1 1 12 12 LEU C C 13 176.377 0 . . . . . . 3 L CO . 16721 1 30 . 1 1 12 12 LEU CA C 13 55.324 0.069 . 1 . . . . 3 L CA . 16721 1 31 . 1 1 12 12 LEU CB C 13 42.106 0.093 . 1 . . . . 3 L CB . 16721 1 32 . 1 1 12 12 LEU CD1 C 13 24.469 0 . . . . . . 3 L CD# . 16721 1 33 . 1 1 12 12 LEU CD2 C 13 24.469 0 . . . . . . 3 L CD# . 16721 1 34 . 1 1 12 12 LEU CG C 13 26.916 0 . 1 . . . . 3 L CG . 16721 1 35 . 1 1 12 12 LEU N N 15 123.711 0.099 . 1 . . . . 3 L N . 16721 1 36 . 1 1 13 13 ILE H H 1 7.937 0.002 . 1 . . . . 4 I H . 16721 1 37 . 1 1 13 13 ILE HA H 1 4.032 0.005 . 1 . . . . 4 I HA . 16721 1 38 . 1 1 13 13 ILE HB H 1 1.712 0.003 . 1 . . . . 4 I HB . 16721 1 39 . 1 1 13 13 ILE HD11 H 1 0.691 0.008 . . . . . . 4 I QD1 . 16721 1 40 . 1 1 13 13 ILE HD12 H 1 0.691 0.008 . . . . . . 4 I QD1 . 16721 1 41 . 1 1 13 13 ILE HD13 H 1 0.691 0.008 . . . . . . 4 I QD1 . 16721 1 42 . 1 1 13 13 ILE HG12 H 1 1.29 0.006 . 2 . . . . 4 I HG12 . 16721 1 43 . 1 1 13 13 ILE HG13 H 1 1.014 0.005 . 2 . . . . 4 I HG13 . 16721 1 44 . 1 1 13 13 ILE HG21 H 1 0.726 0.007 . . . . . . 4 I QG2 . 16721 1 45 . 1 1 13 13 ILE HG22 H 1 0.726 0.007 . . . . . . 4 I QG2 . 16721 1 46 . 1 1 13 13 ILE HG23 H 1 0.726 0.007 . . . . . . 4 I QG2 . 16721 1 47 . 1 1 13 13 ILE C C 13 177.814 0 . . . . . . 4 I CO . 16721 1 48 . 1 1 13 13 ILE CA C 13 60.968 0.081 . 1 . . . . 4 I CA . 16721 1 49 . 1 1 13 13 ILE CB C 13 38.744 0.03 . 1 . . . . 4 I CB . 16721 1 50 . 1 1 13 13 ILE CD1 C 13 13.101 0 . 1 . . . . 4 I CD1 . 16721 1 51 . 1 1 13 13 ILE CG1 C 13 27.381 0 . 1 . . . . 4 I CG1 . 16721 1 52 . 1 1 13 13 ILE CG2 C 13 17.622 0 . 1 . . . . 4 I CG2 . 16721 1 53 . 1 1 13 13 ILE N N 15 120.207 0.035 . 1 . . . . 4 I N . 16721 1 54 . 1 1 14 14 ASP H H 1 8.257 0.004 . 1 . . . . 5 D H . 16721 1 55 . 1 1 14 14 ASP HA H 1 4.513 0.005 . 1 . . . . 5 D HA . 16721 1 56 . 1 1 14 14 ASP HB2 H 1 2.665 0.002 . 2 . . . . 5 D HB2 . 16721 1 57 . 1 1 14 14 ASP HB3 H 1 2.497 0.009 . 2 . . . . 5 D HB3 . 16721 1 58 . 1 1 14 14 ASP C C 13 177.269 0 . . . . . . 5 D CO . 16721 1 59 . 1 1 14 14 ASP CA C 13 54.363 0.012 . 1 . . . . 5 D CA . 16721 1 60 . 1 1 14 14 ASP CB C 13 41.045 0.013 . 1 . . . . 5 D CB . 16721 1 61 . 1 1 14 14 ASP N N 15 124.117 0.118 . 1 . . . . 5 D N . 16721 1 62 . 1 1 15 15 GLU H H 1 8.345 0.001 . 1 . . . . 6 E H . 16721 1 63 . 1 1 15 15 GLU HA H 1 4.146 0.012 . 1 . . . . 6 E HA . 16721 1 64 . 1 1 15 15 GLU HB2 H 1 1.996 0.009 . 2 . . . . 6 E HB2 . 16721 1 65 . 1 1 15 15 GLU HB3 H 1 1.863 0.004 . 2 . . . . 6 E HB3 . 16721 1 66 . 1 1 15 15 GLU HG2 H 1 2.18 0.011 . 2 . . . . 6 E QG . 16721 1 67 . 1 1 15 15 GLU HG3 H 1 2.18 0.011 . 2 . . . . 6 E QG . 16721 1 68 . 1 1 15 15 GLU C C 13 177.479 0 . . . . . . 6 E CO . 16721 1 69 . 1 1 15 15 GLU CA C 13 57.019 0.023 . 1 . . . . 6 E CA . 16721 1 70 . 1 1 15 15 GLU CB C 13 30.456 0 . 1 . . . . 6 E CB . 16721 1 71 . 1 1 15 15 GLU CG C 13 36.185 0 . 1 . . . . 6 E CG . 16721 1 72 . 1 1 15 15 GLU N N 15 121.829 0.072 . 1 . . . . 6 E N . 16721 1 73 . 1 1 16 16 ASP H H 1 8.322 0.001 . 1 . . . . 7 D H . 16721 1 74 . 1 1 16 16 ASP HA H 1 4.606 0.005 . 1 . . . . 7 D HA . 16721 1 75 . 1 1 16 16 ASP HB2 H 1 2.679 0.003 . 2 . . . . 7 D HB2 . 16721 1 76 . 1 1 16 16 ASP HB3 H 1 2.546 0.007 . 2 . . . . 7 D HB3 . 16721 1 77 . 1 1 16 16 ASP C C 13 177.832 0 . . . . . . 7 D CO . 16721 1 78 . 1 1 16 16 ASP CA C 13 54.245 0.017 . 1 . . . . 7 D CA . 16721 1 79 . 1 1 16 16 ASP CB C 13 41.105 0.037 . 1 . . . . 7 D CB . 16721 1 80 . 1 1 16 16 ASP N N 15 120.32 0.058 . 1 . . . . 7 D N . 16721 1 81 . 1 1 17 17 ALA H H 1 7.941 0.001 . 1 . . . . 8 A H . 16721 1 82 . 1 1 17 17 ALA HA H 1 4.284 0.009 . 1 . . . . 8 A HA . 16721 1 83 . 1 1 17 17 ALA HB1 H 1 1.37 0.008 . . . . . . 8 A QB . 16721 1 84 . 1 1 17 17 ALA HB2 H 1 1.37 0.008 . . . . . . 8 A QB . 16721 1 85 . 1 1 17 17 ALA HB3 H 1 1.37 0.008 . . . . . . 8 A QB . 16721 1 86 . 1 1 17 17 ALA C C 13 176.873 0 . . . . . . 8 A CO . 16721 1 87 . 1 1 17 17 ALA CA C 13 52.419 0.018 . 1 . . . . 8 A CA . 16721 1 88 . 1 1 17 17 ALA CB C 13 19.733 0.027 . 1 . . . . 8 A CB . 16721 1 89 . 1 1 17 17 ALA N N 15 124.159 0.118 . 1 . . . . 8 A N . 16721 1 90 . 1 1 18 18 VAL H H 1 7.821 0.005 . 1 . . . . 9 V H . 16721 1 91 . 1 1 18 18 VAL HA H 1 4.055 0.005 . 1 . . . . 9 V HA . 16721 1 92 . 1 1 18 18 VAL HB H 1 1.49 0.003 . 1 . . . . 9 V HB . 16721 1 93 . 1 1 18 18 VAL HG11 H 1 0.645 0.004 . . . . . . 9 V QG1 . 16721 1 94 . 1 1 18 18 VAL HG12 H 1 0.645 0.004 . . . . . . 9 V QG1 . 16721 1 95 . 1 1 18 18 VAL HG13 H 1 0.645 0.004 . . . . . . 9 V QG1 . 16721 1 96 . 1 1 18 18 VAL HG21 H 1 0.595 0.001 . . . . . . 9 V QG2 . 16721 1 97 . 1 1 18 18 VAL HG22 H 1 0.595 0.001 . . . . . . 9 V QG2 . 16721 1 98 . 1 1 18 18 VAL HG23 H 1 0.595 0.001 . . . . . . 9 V QG2 . 16721 1 99 . 1 1 18 18 VAL C C 13 179.582 0 . . . . . . 9 V CO . 16721 1 100 . 1 1 18 18 VAL CA C 13 59.215 0.144 . 1 . . . . 9 V CA . 16721 1 101 . 1 1 18 18 VAL CB C 13 35.017 0.02 . 1 . . . . 9 V CB . 16721 1 102 . 1 1 18 18 VAL CG1 C 13 21.269 0 . 2 . . . . 9 V CG1 . 16721 1 103 . 1 1 18 18 VAL CG2 C 13 18.85 0 . 2 . . . . 9 V CG2 . 16721 1 104 . 1 1 18 18 VAL N N 15 114.027 0.102 . 1 . . . . 9 V N . 16721 1 105 . 1 1 19 19 CYS H H 1 7.6 0.004 . 1 . . . . 10 C H . 16721 1 106 . 1 1 19 19 CYS HA H 1 3.774 0.004 . 1 . . . . 10 C HA . 16721 1 107 . 1 1 19 19 CYS HB2 H 1 3.356 0.003 . 2 . . . . 10 C HB2 . 16721 1 108 . 1 1 19 19 CYS HB3 H 1 1.794 0.006 . 2 . . . . 10 C HB3 . 16721 1 109 . 1 1 19 19 CYS C C 13 176.628 0 . . . . . . 10 C CO . 16721 1 110 . 1 1 19 19 CYS CA C 13 58.601 0 . 1 . . . . 10 C CA . 16721 1 111 . 1 1 19 19 CYS CB C 13 31.615 0.107 . 1 . . . . 10 C CB . 16721 1 112 . 1 1 19 19 CYS N N 15 123.878 0.115 . 1 . . . . 10 C N . 16721 1 113 . 1 1 20 20 SER H H 1 9.028 0.001 . 1 . . . . 11 S H . 16721 1 114 . 1 1 20 20 SER HA H 1 4.17 0.006 . 1 . . . . 11 S HA . 16721 1 115 . 1 1 20 20 SER HB2 H 1 3.999 0.008 . 2 . . . . 11 S QB . 16721 1 116 . 1 1 20 20 SER HB3 H 1 3.999 0.008 . 2 . . . . 11 S QB . 16721 1 117 . 1 1 20 20 SER C C 13 178.997 0 . . . . . . 11 S CO . 16721 1 118 . 1 1 20 20 SER CA C 13 60.673 0.061 . 1 . . . . 11 S CA . 16721 1 119 . 1 1 20 20 SER CB C 13 63.876 0.069 . 1 . . . . 11 S CB . 16721 1 120 . 1 1 20 20 SER N N 15 123.55 0.088 . 1 . . . . 11 S N . 16721 1 121 . 1 1 21 21 ILE H H 1 9.017 0.002 . 1 . . . . 12 I H . 16721 1 122 . 1 1 21 21 ILE HA H 1 4.117 0.007 . 1 . . . . 12 I HA . 16721 1 123 . 1 1 21 21 ILE HB H 1 1.814 0.014 . 1 . . . . 12 I HB . 16721 1 124 . 1 1 21 21 ILE HD11 H 1 0.964 0.003 . . . . . . 12 I QD1 . 16721 1 125 . 1 1 21 21 ILE HD12 H 1 0.964 0.003 . . . . . . 12 I QD1 . 16721 1 126 . 1 1 21 21 ILE HD13 H 1 0.964 0.003 . . . . . . 12 I QD1 . 16721 1 127 . 1 1 21 21 ILE HG12 H 1 1.763 0.012 . 2 . . . . 12 I HG12 . 16721 1 128 . 1 1 21 21 ILE HG13 H 1 1.178 0.005 . 2 . . . . 12 I HG13 . 16721 1 129 . 1 1 21 21 ILE HG21 H 1 0.975 0.004 . . . . . . 12 I QG2 . 16721 1 130 . 1 1 21 21 ILE HG22 H 1 0.975 0.004 . . . . . . 12 I QG2 . 16721 1 131 . 1 1 21 21 ILE HG23 H 1 0.975 0.004 . . . . . . 12 I QG2 . 16721 1 132 . 1 1 21 21 ILE C C 13 176.995 0 . . . . . . 12 I CO . 16721 1 133 . 1 1 21 21 ILE CA C 13 63.922 0.087 . 1 . . . . 12 I CA . 16721 1 134 . 1 1 21 21 ILE CB C 13 39.007 0.103 . 1 . . . . 12 I CB . 16721 1 135 . 1 1 21 21 ILE CD1 C 13 14.304 0 . 1 . . . . 12 I CD1 . 16721 1 136 . 1 1 21 21 ILE CG1 C 13 28.959 0 . 1 . . . . 12 I CG1 . 16721 1 137 . 1 1 21 21 ILE CG2 C 13 16.748 0 . 1 . . . . 12 I CG2 . 16721 1 138 . 1 1 21 21 ILE N N 15 123.965 0.117 . 1 . . . . 12 I N . 16721 1 139 . 1 1 22 22 CYS H H 1 8.121 0.003 . 1 . . . . 13 C H . 16721 1 140 . 1 1 22 22 CYS HA H 1 4.87 0.005 . 1 . . . . 13 C HA . 16721 1 141 . 1 1 22 22 CYS HB2 H 1 3.262 0.012 . 2 . . . . 13 C HB2 . 16721 1 142 . 1 1 22 22 CYS HB3 H 1 2.894 0.007 . 2 . . . . 13 C HB3 . 16721 1 143 . 1 1 22 22 CYS C C 13 177.719 0 . . . . . . 13 C CO . 16721 1 144 . 1 1 22 22 CYS CA C 13 58.795 0.1 . 1 . . . . 13 C CA . 16721 1 145 . 1 1 22 22 CYS CB C 13 31.311 0.081 . 1 . . . . 13 C CB . 16721 1 146 . 1 1 22 22 CYS N N 15 117.876 0.033 . 1 . . . . 13 C N . 16721 1 147 . 1 1 23 23 MET H H 1 8.029 0.002 . 1 . . . . 14 M H . 16721 1 148 . 1 1 23 23 MET HA H 1 4.272 0.004 . 1 . . . . 14 M HA . 16721 1 149 . 1 1 23 23 MET HB2 H 1 2.361 0 . 2 . . . . 14 M HB2 . 16721 1 150 . 1 1 23 23 MET HB3 H 1 2.214 0 . 2 . . . . 14 M HB3 . 16721 1 151 . 1 1 23 23 MET CA C 13 56.819 0 . 1 . . . . 14 M CA . 16721 1 152 . 1 1 23 23 MET CB C 13 28.321 0 . 1 . . . . 14 M CB . 16721 1 153 . 1 1 23 23 MET N N 15 117.636 0.015 . 1 . . . . 14 M N . 16721 1 154 . 1 1 24 24 ASP H H 1 8.435 0.002 . 1 . . . . 15 D H . 16721 1 155 . 1 1 24 24 ASP HA H 1 5.081 0.001 . 1 . . . . 15 D HA . 16721 1 156 . 1 1 24 24 ASP HB2 H 1 3.006 0.004 . 2 . . . . 15 D HB2 . 16721 1 157 . 1 1 24 24 ASP HB3 H 1 2.794 0.006 . 2 . . . . 15 D HB3 . 16721 1 158 . 1 1 24 24 ASP C C 13 176.844 0 . . . . . . 15 D CO . 16721 1 159 . 1 1 24 24 ASP CA C 13 53.349 0.066 . 1 . . . . 15 D CA . 16721 1 160 . 1 1 24 24 ASP CB C 13 44.635 0.09 . 1 . . . . 15 D CB . 16721 1 161 . 1 1 24 24 ASP N N 15 121.198 0.034 . 1 . . . . 15 D N . 16721 1 162 . 1 1 25 25 GLY H H 1 8.59 0.001 . 1 . . . . 16 G H . 16721 1 163 . 1 1 25 25 GLY HA2 H 1 4.439 0.007 . 2 . . . . 16 G HA2 . 16721 1 164 . 1 1 25 25 GLY HA3 H 1 3.743 0.005 . 2 . . . . 16 G HA3 . 16721 1 165 . 1 1 25 25 GLY C C 13 179.129 0 . . . . . . 16 G CO . 16721 1 166 . 1 1 25 25 GLY CA C 13 44.82 0.039 . 1 . . . . 16 G CA . 16721 1 167 . 1 1 25 25 GLY N N 15 109.505 0.185 . 1 . . . . 16 G N . 16721 1 168 . 1 1 26 26 GLU H H 1 8.779 0.004 . 1 . . . . 17 E H . 16721 1 169 . 1 1 26 26 GLU HA H 1 4.388 0.011 . 1 . . . . 17 E HA . 16721 1 170 . 1 1 26 26 GLU HB2 H 1 2.05 0.009 . 2 . . . . 17 E QB . 16721 1 171 . 1 1 26 26 GLU HB3 H 1 2.05 0.009 . 2 . . . . 17 E QB . 16721 1 172 . 1 1 26 26 GLU HG2 H 1 2.313 0.009 . 2 . . . . 17 E QG . 16721 1 173 . 1 1 26 26 GLU HG3 H 1 2.313 0.009 . 2 . . . . 17 E QG . 16721 1 174 . 1 1 26 26 GLU C C 13 177.502 0 . . . . . . 17 E CO . 16721 1 175 . 1 1 26 26 GLU CA C 13 56.976 0.057 . 1 . . . . 17 E CA . 16721 1 176 . 1 1 26 26 GLU CB C 13 30.356 0.129 . 1 . . . . 17 E CB . 16721 1 177 . 1 1 26 26 GLU CG C 13 36.813 0 . 1 . . . . 17 E CG . 16721 1 178 . 1 1 26 26 GLU N N 15 122.983 0.085 . 1 . . . . 17 E N . 16721 1 179 . 1 1 27 27 SER H H 1 9.053 0.006 . 1 . . . . 18 S H . 16721 1 180 . 1 1 27 27 SER HA H 1 4.711 0.004 . 1 . . . . 18 S HA . 16721 1 181 . 1 1 27 27 SER HB2 H 1 3.808 0.006 . 2 . . . . 18 S QB . 16721 1 182 . 1 1 27 27 SER HB3 H 1 3.808 0.006 . 2 . . . . 18 S QB . 16721 1 183 . 1 1 27 27 SER C C 13 179.791 0 . . . . . . 18 S CO . 16721 1 184 . 1 1 27 27 SER CA C 13 57.979 0.078 . 1 . . . . 18 S CA . 16721 1 185 . 1 1 27 27 SER CB C 13 64.48 0.133 . 1 . . . . 18 S CB . 16721 1 186 . 1 1 27 27 SER N N 15 120.284 0.043 . 1 . . . . 18 S N . 16721 1 187 . 1 1 28 28 GLN H H 1 8.056 0.004 . 1 . . . . 19 Q H . 16721 1 188 . 1 1 28 28 GLN HA H 1 4.605 0.009 . 1 . . . . 19 Q HA . 16721 1 189 . 1 1 28 28 GLN HB2 H 1 2.146 0.004 . 2 . . . . 19 Q HB2 . 16721 1 190 . 1 1 28 28 GLN HB3 H 1 1.829 0.004 . 2 . . . . 19 Q HB3 . 16721 1 191 . 1 1 28 28 GLN HG2 H 1 2.289 0.008 . 2 . . . . 19 Q QG . 16721 1 192 . 1 1 28 28 GLN HG3 H 1 2.289 0.008 . 2 . . . . 19 Q QG . 16721 1 193 . 1 1 28 28 GLN C C 13 177.337 0 . . . . . . 19 Q CO . 16721 1 194 . 1 1 28 28 GLN CA C 13 54.844 0.032 . 1 . . . . 19 Q CA . 16721 1 195 . 1 1 28 28 GLN CB C 13 31.501 0.122 . 1 . . . . 19 Q CB . 16721 1 196 . 1 1 28 28 GLN CG C 13 33.342 0 . 1 . . . . 19 Q CG . 16721 1 197 . 1 1 28 28 GLN N N 15 120.83 0.05 . 1 . . . . 19 Q N . 16721 1 198 . 1 1 29 29 ASN H H 1 8.794 0.002 . 1 . . . . 20 N H . 16721 1 199 . 1 1 29 29 ASN HA H 1 4.297 0.015 . 1 . . . . 20 N HA . 16721 1 200 . 1 1 29 29 ASN HB2 H 1 2.745 0.005 . 2 . . . . 20 N QB . 16721 1 201 . 1 1 29 29 ASN HB3 H 1 2.745 0.005 . 2 . . . . 20 N QB . 16721 1 202 . 1 1 29 29 ASN HD21 H 1 7.662 0.001 . 2 . . . . 20 N HD21 . 16721 1 203 . 1 1 29 29 ASN HD22 H 1 6.918 0.002 . 2 . . . . 20 N HD22 . 16721 1 204 . 1 1 29 29 ASN C C 13 178.012 0 . . . . . . 20 N CO . 16721 1 205 . 1 1 29 29 ASN CA C 13 55.214 0.012 . 1 . . . . 20 N CA . 16721 1 206 . 1 1 29 29 ASN CB C 13 37.964 0.025 . 1 . . . . 20 N CB . 16721 1 207 . 1 1 29 29 ASN N N 15 119.892 0.041 . 1 . . . . 20 N N . 16721 1 208 . 1 1 29 29 ASN ND2 N 15 112.794 0.019 . . . . . . 20 N ND . 16721 1 209 . 1 1 30 30 SER H H 1 7.864 0.004 . 1 . . . . 21 S H . 16721 1 210 . 1 1 30 30 SER HA H 1 4.368 0.009 . 1 . . . . 21 S HA . 16721 1 211 . 1 1 30 30 SER HB2 H 1 4.014 0.005 . 2 . . . . 21 S HB2 . 16721 1 212 . 1 1 30 30 SER HB3 H 1 3.756 0.006 . 2 . . . . 21 S HB3 . 16721 1 213 . 1 1 30 30 SER C C 13 180.425 0 . . . . . . 21 S CO . 16721 1 214 . 1 1 30 30 SER CA C 13 58.165 0.052 . 1 . . . . 21 S CA . 16721 1 215 . 1 1 30 30 SER CB C 13 63.22 0.051 . 1 . . . . 21 S CB . 16721 1 216 . 1 1 30 30 SER N N 15 111.564 0.137 . 1 . . . . 21 S N . 16721 1 217 . 1 1 31 31 ASN H H 1 7.848 0.002 . 1 . . . . 22 N H . 16721 1 218 . 1 1 31 31 ASN HA H 1 4.853 0.006 . 1 . . . . 22 N HA . 16721 1 219 . 1 1 31 31 ASN HB2 H 1 2.534 0.002 . 2 . . . . 22 N QB . 16721 1 220 . 1 1 31 31 ASN HB3 H 1 2.534 0.002 . 2 . . . . 22 N QB . 16721 1 221 . 1 1 31 31 ASN HD21 H 1 7.109 0.001 . 2 . . . . 22 N HD21 . 16721 1 222 . 1 1 31 31 ASN HD22 H 1 6.747 0.001 . 2 . . . . 22 N HD22 . 16721 1 223 . 1 1 31 31 ASN C C 13 179.599 0 . . . . . . 22 N CO . 16721 1 224 . 1 1 31 31 ASN CA C 13 52.532 0.035 . 1 . . . . 22 N CA . 16721 1 225 . 1 1 31 31 ASN CB C 13 37.76 0.094 . 1 . . . . 22 N CB . 16721 1 226 . 1 1 31 31 ASN N N 15 121.759 0.066 . 1 . . . . 22 N N . 16721 1 227 . 1 1 31 31 ASN ND2 N 15 111.236 0.025 . 1 . . . . 22 N ND2 . 16721 1 228 . 1 1 32 32 VAL H H 1 8.552 0.003 . 1 . . . . 23 V H . 16721 1 229 . 1 1 32 32 VAL HA H 1 4.242 0.007 . 1 . . . . 23 V HA . 16721 1 230 . 1 1 32 32 VAL HB H 1 2.003 0.005 . 1 . . . . 23 V HB . 16721 1 231 . 1 1 32 32 VAL HG11 H 1 0.811 0.006 . . . . . . 23 V QG1 . 16721 1 232 . 1 1 32 32 VAL HG12 H 1 0.811 0.006 . . . . . . 23 V QG1 . 16721 1 233 . 1 1 32 32 VAL HG13 H 1 0.811 0.006 . . . . . . 23 V QG1 . 16721 1 234 . 1 1 32 32 VAL HG21 H 1 0.684 0.011 . . . . . . 23 V QG2 . 16721 1 235 . 1 1 32 32 VAL HG22 H 1 0.684 0.011 . . . . . . 23 V QG2 . 16721 1 236 . 1 1 32 32 VAL HG23 H 1 0.684 0.011 . . . . . . 23 V QG2 . 16721 1 237 . 1 1 32 32 VAL C C 13 177.503 0 . . . . . . 23 V CO . 16721 1 238 . 1 1 32 32 VAL CA C 13 61.468 0.083 . 1 . . . . 23 V CA . 16721 1 239 . 1 1 32 32 VAL CB C 13 33.103 0.118 . 1 . . . . 23 V CB . 16721 1 240 . 1 1 32 32 VAL N N 15 119.987 0.039 . 1 . . . . 23 V N . 16721 1 241 . 1 1 33 33 ILE H H 1 8.125 0.005 . 1 . . . . 24 I H . 16721 1 242 . 1 1 33 33 ILE HA H 1 3.727 0.008 . 1 . . . . 24 I HA . 16721 1 243 . 1 1 33 33 ILE HB H 1 1.328 0.005 . 1 . . . . 24 I HB . 16721 1 244 . 1 1 33 33 ILE HD11 H 1 0.3 0.005 . . . . . . 24 I QD1 . 16721 1 245 . 1 1 33 33 ILE HD12 H 1 0.3 0.005 . . . . . . 24 I QD1 . 16721 1 246 . 1 1 33 33 ILE HD13 H 1 0.3 0.005 . . . . . . 24 I QD1 . 16721 1 247 . 1 1 33 33 ILE HG12 H 1 1.305 0.005 . 2 . . . . 24 I HG12 . 16721 1 248 . 1 1 33 33 ILE HG13 H 1 -0.151 0.002 . 2 . . . . 24 I HG13 . 16721 1 249 . 1 1 33 33 ILE HG21 H 1 -0.17 0.004 . . . . . . 24 I QG2 . 16721 1 250 . 1 1 33 33 ILE HG22 H 1 -0.17 0.004 . . . . . . 24 I QG2 . 16721 1 251 . 1 1 33 33 ILE HG23 H 1 -0.17 0.004 . . . . . . 24 I QG2 . 16721 1 252 . 1 1 33 33 ILE C C 13 179.063 0 . . . . . . 24 I CO . 16721 1 253 . 1 1 33 33 ILE CA C 13 61.475 0.061 . 1 . . . . 24 I CA . 16721 1 254 . 1 1 33 33 ILE CB C 13 36.984 0.08 . 1 . . . . 24 I CB . 16721 1 255 . 1 1 33 33 ILE CD1 C 13 12.901 0 . 1 . . . . 24 I CD1 . 16721 1 256 . 1 1 33 33 ILE CG1 C 13 29.806 0 . 1 . . . . 24 I CG1 . 16721 1 257 . 1 1 33 33 ILE CG2 C 13 17.992 0 . 1 . . . . 24 I CG2 . 16721 1 258 . 1 1 33 33 ILE N N 15 120.95 0.064 . 1 . . . . 24 I N . 16721 1 259 . 1 1 34 34 LEU H H 1 8.516 0.002 . 1 . . . . 25 L H . 16721 1 260 . 1 1 34 34 LEU HA H 1 4.049 0.007 . 1 . . . . 25 L HA . 16721 1 261 . 1 1 34 34 LEU HB2 H 1 0.619 0.01 . 2 . . . . 25 L HB2 . 16721 1 262 . 1 1 34 34 LEU HB3 H 1 0.253 0.009 . 2 . . . . 25 L HB3 . 16721 1 263 . 1 1 34 34 LEU HD11 H 1 -0.358 0.004 . . . . . . 25 L QD1 . 16721 1 264 . 1 1 34 34 LEU HD12 H 1 -0.358 0.004 . . . . . . 25 L QD1 . 16721 1 265 . 1 1 34 34 LEU HD13 H 1 -0.358 0.004 . . . . . . 25 L QD1 . 16721 1 266 . 1 1 34 34 LEU HD21 H 1 0.199 0.005 . . . . . . 25 L QD2 . 16721 1 267 . 1 1 34 34 LEU HD22 H 1 0.199 0.005 . . . . . . 25 L QD2 . 16721 1 268 . 1 1 34 34 LEU HD23 H 1 0.199 0.005 . . . . . . 25 L QD2 . 16721 1 269 . 1 1 34 34 LEU HG H 1 1.026 0.003 . 1 . . . . 25 L HG . 16721 1 270 . 1 1 34 34 LEU C C 13 179.154 0 . . . . . . 25 L CO . 16721 1 271 . 1 1 34 34 LEU CA C 13 53.042 0.059 . 1 . . . . 25 L CA . 16721 1 272 . 1 1 34 34 LEU CB C 13 43.218 0.066 . 1 . . . . 25 L CB . 16721 1 273 . 1 1 34 34 LEU CD1 C 13 25.169 0 . 2 . . . . 25 L CD1 . 16721 1 274 . 1 1 34 34 LEU CD2 C 13 22.908 0 . 2 . . . . 25 L CD2 . 16721 1 275 . 1 1 34 34 LEU N N 15 130.717 0.245 . 1 . . . . 25 L N . 16721 1 276 . 1 1 35 35 PHE H H 1 8.096 0.003 . 1 . . . . 26 F H . 16721 1 277 . 1 1 35 35 PHE HA H 1 5.571 0.006 . 1 . . . . 26 F HA . 16721 1 278 . 1 1 35 35 PHE HB2 H 1 2.658 0.005 . 2 . . . . 26 F QB . 16721 1 279 . 1 1 35 35 PHE HB3 H 1 2.658 0.005 . 2 . . . . 26 F QB . 16721 1 280 . 1 1 35 35 PHE HD1 H 1 7.025 0.001 . 3 . . . . 26 F HD1 . 16721 1 281 . 1 1 35 35 PHE HD2 H 1 7.016 0.002 . 3 . . . . 26 F HD2 . 16721 1 282 . 1 1 35 35 PHE C C 13 177.158 0 . . . . . . 26 F CO . 16721 1 283 . 1 1 35 35 PHE CA C 13 55.135 0.078 . 1 . . . . 26 F CA . 16721 1 284 . 1 1 35 35 PHE CB C 13 41.269 0.048 . 1 . . . . 26 F CB . 16721 1 285 . 1 1 35 35 PHE N N 15 115.995 0.053 . 1 . . . . 26 F N . 16721 1 286 . 1 1 36 36 CYS H H 1 9.36 0.003 . 1 . . . . 27 C H . 16721 1 287 . 1 1 36 36 CYS HA H 1 4.576 0.006 . 1 . . . . 27 C HA . 16721 1 288 . 1 1 36 36 CYS HB2 H 1 3.291 0.007 . 2 . . . . 27 C HB2 . 16721 1 289 . 1 1 36 36 CYS HB3 H 1 2.699 0.007 . 2 . . . . 27 C HB3 . 16721 1 290 . 1 1 36 36 CYS C C 13 175.209 0 . . . . . . 27 C CO . 16721 1 291 . 1 1 36 36 CYS CA C 13 59.848 0.106 . 1 . . . . 27 C CA . 16721 1 292 . 1 1 36 36 CYS CB C 13 30.604 0.083 . 1 . . . . 27 C CB . 16721 1 293 . 1 1 36 36 CYS N N 15 126.951 0.158 . 1 . . . . 27 C N . 16721 1 294 . 1 1 37 37 ASP H H 1 9.363 0.003 . 1 . . . . 28 D H . 16721 1 295 . 1 1 37 37 ASP HA H 1 4.543 0.003 . 1 . . . . 28 D HA . 16721 1 296 . 1 1 37 37 ASP HB2 H 1 2.773 0.006 . 2 . . . . 28 D HB2 . 16721 1 297 . 1 1 37 37 ASP HB3 H 1 2.535 0.002 . 2 . . . . 28 D HB3 . 16721 1 298 . 1 1 37 37 ASP C C 13 177.722 0 . . . . . . 28 D CO . 16721 1 299 . 1 1 37 37 ASP CA C 13 57.539 0.072 . 1 . . . . 28 D CA . 16721 1 300 . 1 1 37 37 ASP CB C 13 43.175 0.032 . 1 . . . . 28 D CB . 16721 1 301 . 1 1 37 37 ASP N N 15 131.038 0.243 . 1 . . . . 28 D N . 16721 1 302 . 1 1 38 38 MET H H 1 8.844 0.004 . 1 . . . . 29 M H . 16721 1 303 . 1 1 38 38 MET HA H 1 4.571 0.006 . 1 . . . . 29 M HA . 16721 1 304 . 1 1 38 38 MET HB2 H 1 2.482 0.013 . 2 . . . . 29 M HB2 . 16721 1 305 . 1 1 38 38 MET HB3 H 1 2.06 0.008 . 2 . . . . 29 M HB3 . 16721 1 306 . 1 1 38 38 MET HG2 H 1 2.442 0.011 . 2 . . . . 29 M QG . 16721 1 307 . 1 1 38 38 MET HG3 H 1 2.442 0.011 . 2 . . . . 29 M QG . 16721 1 308 . 1 1 38 38 MET C C 13 176.807 0 . . . . . . 29 M CO . 16721 1 309 . 1 1 38 38 MET CA C 13 57.248 0.049 . 1 . . . . 29 M CA . 16721 1 310 . 1 1 38 38 MET CB C 13 34.782 0.083 . 1 . . . . 29 M CB . 16721 1 311 . 1 1 38 38 MET CG C 13 32.753 0 . 1 . . . . 29 M CG . 16721 1 312 . 1 1 38 38 MET N N 15 118.588 0.02 . 1 . . . . 29 M N . 16721 1 313 . 1 1 39 39 CYS H H 1 8.294 0.004 . 1 . . . . 30 C H . 16721 1 314 . 1 1 39 39 CYS HA H 1 4.892 0.008 . 1 . . . . 30 C HA . 16721 1 315 . 1 1 39 39 CYS HB2 H 1 3.189 0.011 . 2 . . . . 30 C HB2 . 16721 1 316 . 1 1 39 39 CYS HB3 H 1 2.469 0.005 . 2 . . . . 30 C HB3 . 16721 1 317 . 1 1 39 39 CYS C C 13 177.242 0 . . . . . . 30 C CO . 16721 1 318 . 1 1 39 39 CYS CA C 13 59.194 0.036 . 1 . . . . 30 C CA . 16721 1 319 . 1 1 39 39 CYS CB C 13 32.372 0.132 . 1 . . . . 30 C CB . 16721 1 320 . 1 1 39 39 CYS N N 15 119.405 0.036 . 1 . . . . 30 C N . 16721 1 321 . 1 1 40 40 ASN H H 1 8.101 0.003 . 1 . . . . 31 N H . 16721 1 322 . 1 1 40 40 ASN HA H 1 4.676 0.002 . 1 . . . . 31 N HA . 16721 1 323 . 1 1 40 40 ASN HB2 H 1 3.15 0.002 . 2 . . . . 31 N HB2 . 16721 1 324 . 1 1 40 40 ASN HB3 H 1 2.745 0.01 . 2 . . . . 31 N HB3 . 16721 1 325 . 1 1 40 40 ASN HD21 H 1 7.474 0.001 . 2 . . . . 31 N HD21 . 16721 1 326 . 1 1 40 40 ASN HD22 H 1 6.786 0.002 . 2 . . . . 31 N HD22 . 16721 1 327 . 1 1 40 40 ASN C C 13 179.712 0 . . . . . . 31 N CO . 16721 1 328 . 1 1 40 40 ASN CA C 13 55.13 0.088 . 1 . . . . 31 N CA . 16721 1 329 . 1 1 40 40 ASN CB C 13 38.909 0.077 . 1 . . . . 31 N CB . 16721 1 330 . 1 1 40 40 ASN N N 15 119.215 0.034 . 1 . . . . 31 N N . 16721 1 331 . 1 1 40 40 ASN ND2 N 15 111.647 0.021 . 1 . . . . 31 N ND2 . 16721 1 332 . 1 1 41 41 LEU H H 1 8.567 0.003 . 1 . . . . 32 L H . 16721 1 333 . 1 1 41 41 LEU HA H 1 3.973 0.009 . 1 . . . . 32 L HA . 16721 1 334 . 1 1 41 41 LEU HB2 H 1 1.934 0.008 . 2 . . . . 32 L HB2 . 16721 1 335 . 1 1 41 41 LEU HB3 H 1 1.496 0.005 . 2 . . . . 32 L HB3 . 16721 1 336 . 1 1 41 41 LEU HD11 H 1 0.773 0.005 . . . . . . 32 L QD1 . 16721 1 337 . 1 1 41 41 LEU HD12 H 1 0.773 0.005 . . . . . . 32 L QD1 . 16721 1 338 . 1 1 41 41 LEU HD13 H 1 0.773 0.005 . . . . . . 32 L QD1 . 16721 1 339 . 1 1 41 41 LEU HD21 H 1 0.901 0.006 . . . . . . 32 L QD2 . 16721 1 340 . 1 1 41 41 LEU HD22 H 1 0.901 0.006 . . . . . . 32 L QD2 . 16721 1 341 . 1 1 41 41 LEU HD23 H 1 0.901 0.006 . . . . . . 32 L QD2 . 16721 1 342 . 1 1 41 41 LEU HG H 1 1.332 0.01 . 1 . . . . 32 L HG . 16721 1 343 . 1 1 41 41 LEU C C 13 179.377 0 . . . . . . 32 L CO . 16721 1 344 . 1 1 41 41 LEU CA C 13 57.625 0.113 . 1 . . . . 32 L CA . 16721 1 345 . 1 1 41 41 LEU CB C 13 43.646 0.028 . 1 . . . . 32 L CB . 16721 1 346 . 1 1 41 41 LEU CD1 C 13 26.379 0 . 2 . . . . 32 L CD1 . 16721 1 347 . 1 1 41 41 LEU CD2 C 13 23.269 0 . 2 . . . . 32 L CD2 . 16721 1 348 . 1 1 41 41 LEU N N 15 123.939 0.127 . 1 . . . . 32 L N . 16721 1 349 . 1 1 42 42 ALA H H 1 8.158 0.005 . 1 . . . . 33 A H . 16721 1 350 . 1 1 42 42 ALA HA H 1 5.331 0.007 . 1 . . . . 33 A HA . 16721 1 351 . 1 1 42 42 ALA HB1 H 1 0.891 0.007 . . . . . . 33 A QB . 16721 1 352 . 1 1 42 42 ALA HB2 H 1 0.891 0.007 . . . . . . 33 A QB . 16721 1 353 . 1 1 42 42 ALA HB3 H 1 0.891 0.007 . . . . . . 33 A QB . 16721 1 354 . 1 1 42 42 ALA C C 13 175.392 0 . . . . . . 33 A CO . 16721 1 355 . 1 1 42 42 ALA CA C 13 49.518 0.043 . 1 . . . . 33 A CA . 16721 1 356 . 1 1 42 42 ALA CB C 13 20.511 0.054 . 1 . . . . 33 A CB . 16721 1 357 . 1 1 42 42 ALA N N 15 130.193 0.248 . 1 . . . . 33 A N . 16721 1 358 . 1 1 43 43 VAL H H 1 8.556 0.006 . 1 . . . . 34 V H . 16721 1 359 . 1 1 43 43 VAL HA H 1 5.381 0.007 . 1 . . . . 34 V HA . 16721 1 360 . 1 1 43 43 VAL HB H 1 1.896 0.011 . 1 . . . . 34 V HB . 16721 1 361 . 1 1 43 43 VAL HG11 H 1 0.729 0.002 . . . . . . 34 V QG1 . 16721 1 362 . 1 1 43 43 VAL HG12 H 1 0.729 0.002 . . . . . . 34 V QG1 . 16721 1 363 . 1 1 43 43 VAL HG13 H 1 0.729 0.002 . . . . . . 34 V QG1 . 16721 1 364 . 1 1 43 43 VAL HG21 H 1 0.288 0.005 . . . . . . 34 V QG2 . 16721 1 365 . 1 1 43 43 VAL HG22 H 1 0.288 0.005 . . . . . . 34 V QG2 . 16721 1 366 . 1 1 43 43 VAL HG23 H 1 0.288 0.005 . . . . . . 34 V QG2 . 16721 1 367 . 1 1 43 43 VAL C C 13 178.798 0 . . . . . . 34 V CO . 16721 1 368 . 1 1 43 43 VAL CA C 13 58.184 0.053 . 1 . . . . 34 V CA . 16721 1 369 . 1 1 43 43 VAL CB C 13 37.371 0.061 . 1 . . . . 34 V CB . 16721 1 370 . 1 1 43 43 VAL CG1 C 13 23.357 0 . 2 . . . . 34 V CG1 . 16721 1 371 . 1 1 43 43 VAL CG2 C 13 18.316 0 . 2 . . . . 34 V CG2 . 16721 1 372 . 1 1 43 43 VAL N N 15 116.744 0.035 . 1 . . . . 34 V N . 16721 1 373 . 1 1 44 44 HIS H H 1 9.337 0.003 . 1 . . . . 35 H H . 16721 1 374 . 1 1 44 44 HIS HA H 1 4.72 0.005 . 1 . . . . 35 H HA . 16721 1 375 . 1 1 44 44 HIS HB2 H 1 3.891 0.008 . 2 . . . . 35 H HB2 . 16721 1 376 . 1 1 44 44 HIS HB3 H 1 3.313 0.008 . 2 . . . . 35 H HB3 . 16721 1 377 . 1 1 44 44 HIS HD2 H 1 7.011 0.004 . 1 . . . . 35 H HD2 . 16721 1 378 . 1 1 44 44 HIS C C 13 175.687 0 . . . . . . 35 H CO . 16721 1 379 . 1 1 44 44 HIS CA C 13 58.944 0.045 . 1 . . . . 35 H CA . 16721 1 380 . 1 1 44 44 HIS CB C 13 31.59 0.091 . 1 . . . . 35 H CB . 16721 1 381 . 1 1 44 44 HIS N N 15 120.978 0.058 . 1 . . . . 35 H N . 16721 1 382 . 1 1 45 45 GLN H H 1 8.715 0.001 . 1 . . . . 36 Q H . 16721 1 383 . 1 1 45 45 GLN HA H 1 3.675 0.008 . 1 . . . . 36 Q HA . 16721 1 384 . 1 1 45 45 GLN HB2 H 1 2.396 0.002 . 2 . . . . 36 Q HB2 . 16721 1 385 . 1 1 45 45 GLN HB3 H 1 2.222 0 . 2 . . . . 36 Q HB3 . 16721 1 386 . 1 1 45 45 GLN HE21 H 1 6.872 0.002 . 2 . . . . 36 Q HE21 . 16721 1 387 . 1 1 45 45 GLN HE22 H 1 6.415 0.002 . 2 . . . . 36 Q HE22 . 16721 1 388 . 1 1 45 45 GLN HG2 H 1 2.461 0.011 . 2 . . . . 36 Q HG2 . 16721 1 389 . 1 1 45 45 GLN HG3 H 1 2.27 0.009 . 2 . . . . 36 Q HG3 . 16721 1 390 . 1 1 45 45 GLN C C 13 174.57 0 . . . . . . 36 Q CO . 16721 1 391 . 1 1 45 45 GLN CA C 13 60.628 0.062 . 1 . . . . 36 Q CA . 16721 1 392 . 1 1 45 45 GLN CB C 13 30.889 0.016 . 1 . . . . 36 Q CB . 16721 1 393 . 1 1 45 45 GLN CG C 13 35.437 0 . 1 . . . . 36 Q CG . 16721 1 394 . 1 1 45 45 GLN N N 15 121.596 0.061 . 1 . . . . 36 Q N . 16721 1 395 . 1 1 45 45 GLN NE2 N 15 107.095 0.026 . 1 . . . . 36 Q NE2 . 16721 1 396 . 1 1 46 46 GLU H H 1 9.044 0.002 . 1 . . . . 37 E H . 16721 1 397 . 1 1 46 46 GLU HA H 1 4.08 0.004 . 1 . . . . 37 E HA . 16721 1 398 . 1 1 46 46 GLU HB2 H 1 1.986 0.015 . 2 . . . . 37 E HB2 . 16721 1 399 . 1 1 46 46 GLU HB3 H 1 1.847 0.005 . 2 . . . . 37 E HB3 . 16721 1 400 . 1 1 46 46 GLU HG2 H 1 2.127 0 . 2 . . . . 37 E QG . 16721 1 401 . 1 1 46 46 GLU HG3 H 1 2.127 0 . 2 . . . . 37 E QG . 16721 1 402 . 1 1 46 46 GLU C C 13 174.315 0 . . . . . . 37 E CO . 16721 1 403 . 1 1 46 46 GLU CA C 13 58.902 0.063 . 1 . . . . 37 E CA . 16721 1 404 . 1 1 46 46 GLU CB C 13 29.52 0.112 . 1 . . . . 37 E CB . 16721 1 405 . 1 1 46 46 GLU CG C 13 36.449 0 . 1 . . . . 37 E CG . 16721 1 406 . 1 1 46 46 GLU N N 15 116.796 0.033 . 1 . . . . 37 E N . 16721 1 407 . 1 1 47 47 CYS H H 1 6.644 0.002 . 1 . . . . 38 C H . 16721 1 408 . 1 1 47 47 CYS HA H 1 4.102 0.007 . 1 . . . . 38 C HA . 16721 1 409 . 1 1 47 47 CYS HB2 H 1 3.062 0.008 . 2 . . . . 38 C HB2 . 16721 1 410 . 1 1 47 47 CYS HB3 H 1 2.866 0.009 . 2 . . . . 38 C HB3 . 16721 1 411 . 1 1 47 47 CYS C C 13 177.968 0 . . . . . . 38 C CO . 16721 1 412 . 1 1 47 47 CYS CA C 13 63.045 0.047 . 1 . . . . 38 C CA . 16721 1 413 . 1 1 47 47 CYS CB C 13 29.835 0.092 . 1 . . . . 38 C CB . 16721 1 414 . 1 1 47 47 CYS N N 15 116.192 0.04 . 1 . . . . 38 C N . 16721 1 415 . 1 1 48 48 TYR H H 1 7.869 0.002 . 1 . . . . 39 Y H . 16721 1 416 . 1 1 48 48 TYR HA H 1 4.463 0.003 . 1 . . . . 39 Y HA . 16721 1 417 . 1 1 48 48 TYR HB2 H 1 2.734 0.005 . 2 . . . . 39 Y HB2 . 16721 1 418 . 1 1 48 48 TYR HB3 H 1 2.661 0.007 . 2 . . . . 39 Y HB3 . 16721 1 419 . 1 1 48 48 TYR HD1 H 1 7.104 0.004 . 3 . . . . 39 Y HD1 . 16721 1 420 . 1 1 48 48 TYR C C 13 178.206 0 . . . . . . 39 Y CO . 16721 1 421 . 1 1 48 48 TYR CA C 13 58.111 0.061 . 1 . . . . 39 Y CA . 16721 1 422 . 1 1 48 48 TYR CB C 13 41.385 0.033 . 1 . . . . 39 Y CB . 16721 1 423 . 1 1 48 48 TYR N N 15 117.582 0.019 . 1 . . . . 39 Y N . 16721 1 424 . 1 1 49 49 GLY H H 1 7.774 0.002 . 1 . . . . 40 G H . 16721 1 425 . 1 1 49 49 GLY HA2 H 1 3.989 0.012 . 2 . . . . 40 G HA2 . 16721 1 426 . 1 1 49 49 GLY HA3 H 1 3.835 0.003 . 2 . . . . 40 G HA3 . 16721 1 427 . 1 1 49 49 GLY C C 13 179.421 0 . . . . . . 40 G CO . 16721 1 428 . 1 1 49 49 GLY CA C 13 46.62 0.028 . 1 . . . . 40 G CA . 16721 1 429 . 1 1 49 49 GLY N N 15 107.131 0.211 . 1 . . . . 40 G N . 16721 1 430 . 1 1 50 50 VAL H H 1 8.165 0.002 . 1 . . . . 41 V H . 16721 1 431 . 1 1 50 50 VAL HA H 1 4.472 0.002 . 1 . . . . 41 V HA . 16721 1 432 . 1 1 50 50 VAL HB H 1 1.865 0.003 . 1 . . . . 41 V HB . 16721 1 433 . 1 1 50 50 VAL HG11 H 1 1.026 0.005 . . . . . . 41 V QG1 . 16721 1 434 . 1 1 50 50 VAL HG12 H 1 1.026 0.005 . . . . . . 41 V QG1 . 16721 1 435 . 1 1 50 50 VAL HG13 H 1 1.026 0.005 . . . . . . 41 V QG1 . 16721 1 436 . 1 1 50 50 VAL HG21 H 1 0.735 0.003 . . . . . . 41 V QG2 . 16721 1 437 . 1 1 50 50 VAL HG22 H 1 0.735 0.003 . . . . . . 41 V QG2 . 16721 1 438 . 1 1 50 50 VAL HG23 H 1 0.735 0.003 . . . . . . 41 V QG2 . 16721 1 439 . 1 1 50 50 VAL CA C 13 59.512 0 . 1 . . . . 41 V CA . 16721 1 440 . 1 1 50 50 VAL CB C 13 32.752 0 . 1 . . . . 41 V CB . 16721 1 441 . 1 1 50 50 VAL N N 15 121.86 0.074 . 1 . . . . 41 V N . 16721 1 442 . 1 1 51 51 PRO HA H 1 4.295 0.003 . 1 . . . . 42 P HA . 16721 1 443 . 1 1 51 51 PRO HB2 H 1 2.077 0.007 . 2 . . . . 42 P HB2 . 16721 1 444 . 1 1 51 51 PRO HB3 H 1 1.749 0 . 2 . . . . 42 P HB3 . 16721 1 445 . 1 1 51 51 PRO HD2 H 1 3.843 0.003 . 2 . . . . 42 P HD2 . 16721 1 446 . 1 1 51 51 PRO HD3 H 1 3.642 0.009 . 2 . . . . 42 P HD3 . 16721 1 447 . 1 1 51 51 PRO HG2 H 1 1.963 0.005 . 2 . . . . 42 P QG . 16721 1 448 . 1 1 51 51 PRO HG3 H 1 1.963 0.005 . 2 . . . . 42 P QG . 16721 1 449 . 1 1 51 51 PRO C C 13 177.94 0 . . . . . . 42 P CO . 16721 1 450 . 1 1 51 51 PRO CA C 13 64.216 0.12 . 1 . . . . 42 P CA . 16721 1 451 . 1 1 51 51 PRO CB C 13 31.66 0.125 . 1 . . . . 42 P CB . 16721 1 452 . 1 1 51 51 PRO CD C 13 50.878 0 . 1 . . . . 42 P CD . 16721 1 453 . 1 1 51 51 PRO CG C 13 27.084 0 . 1 . . . . 42 P CG . 16721 1 454 . 1 1 52 52 TYR H H 1 7.123 0.002 . 1 . . . . 43 Y H . 16721 1 455 . 1 1 52 52 TYR HA H 1 4.705 0.003 . 1 . . . . 43 Y HA . 16721 1 456 . 1 1 52 52 TYR HB2 H 1 2.947 0.004 . 2 . . . . 43 Y HB2 . 16721 1 457 . 1 1 52 52 TYR HB3 H 1 2.782 0.008 . 2 . . . . 43 Y HB3 . 16721 1 458 . 1 1 52 52 TYR HD1 H 1 6.415 0.001 . 3 . . . . 43 Y HD1 . 16721 1 459 . 1 1 52 52 TYR HD2 H 1 6.918 0.006 . 3 . . . . 43 Y HD2 . 16721 1 460 . 1 1 52 52 TYR C C 13 180.013 0 . . . . . . 43 Y CO . 16721 1 461 . 1 1 52 52 TYR CA C 13 55.304 0.08 . 1 . . . . 43 Y CA . 16721 1 462 . 1 1 52 52 TYR CB C 13 39.856 0.046 . 1 . . . . 43 Y CB . 16721 1 463 . 1 1 52 52 TYR N N 15 115.429 0.065 . 1 . . . . 43 Y N . 16721 1 464 . 1 1 53 53 ILE H H 1 8.617 0.005 . 1 . . . . 44 I H . 16721 1 465 . 1 1 53 53 ILE HA H 1 4.033 0.003 . 1 . . . . 44 I HA . 16721 1 466 . 1 1 53 53 ILE HB H 1 1.716 0.004 . 1 . . . . 44 I HB . 16721 1 467 . 1 1 53 53 ILE HG12 H 1 1.455 0.002 . . . . . . 44 I QG1 . 16721 1 468 . 1 1 53 53 ILE HG13 H 1 1.455 0.002 . . . . . . 44 I QG1 . 16721 1 469 . 1 1 53 53 ILE HG21 H 1 0.741 0 . . . . . . 44 I QG2 . 16721 1 470 . 1 1 53 53 ILE HG22 H 1 0.741 0 . . . . . . 44 I QG2 . 16721 1 471 . 1 1 53 53 ILE HG23 H 1 0.741 0 . . . . . . 44 I QG2 . 16721 1 472 . 1 1 53 53 ILE CA C 13 58.546 0 . 1 . . . . 44 I CA . 16721 1 473 . 1 1 53 53 ILE CB C 13 37.974 0 . 1 . . . . 44 I CB . 16721 1 474 . 1 1 53 53 ILE N N 15 124.308 0.12 . 1 . . . . 44 I N . 16721 1 475 . 1 1 54 54 PRO HA H 1 4.483 0.004 . 1 . . . . 45 P HA . 16721 1 476 . 1 1 54 54 PRO HB2 H 1 2.406 0.004 . 2 . . . . 45 P HB2 . 16721 1 477 . 1 1 54 54 PRO HB3 H 1 2.015 0.006 . 2 . . . . 45 P HB3 . 16721 1 478 . 1 1 54 54 PRO HD2 H 1 3.857 0.011 . 2 . . . . 45 P HD2 . 16721 1 479 . 1 1 54 54 PRO HD3 H 1 3.498 0.008 . 2 . . . . 45 P HD3 . 16721 1 480 . 1 1 54 54 PRO C C 13 177.197 0 . . . . . . 45 P CO . 16721 1 481 . 1 1 54 54 PRO CA C 13 62.636 0.078 . 1 . . . . 45 P CA . 16721 1 482 . 1 1 54 54 PRO CB C 13 32.271 0.073 . 1 . . . . 45 P CB . 16721 1 483 . 1 1 54 54 PRO CD C 13 50.885 0 . 1 . . . . 45 P CD . 16721 1 484 . 1 1 54 54 PRO CG C 13 27.589 0 . 1 . . . . 45 P CG . 16721 1 485 . 1 1 55 55 GLU H H 1 8.645 0.003 . 1 . . . . 46 E H . 16721 1 486 . 1 1 55 55 GLU HA H 1 4.24 0.002 . 1 . . . . 46 E HA . 16721 1 487 . 1 1 55 55 GLU HB2 H 1 1.978 0.01 . 2 . . . . 46 E QB . 16721 1 488 . 1 1 55 55 GLU HB3 H 1 1.978 0.01 . 2 . . . . 46 E QB . 16721 1 489 . 1 1 55 55 GLU HG2 H 1 2.276 0.005 . 2 . . . . 46 E QG . 16721 1 490 . 1 1 55 55 GLU HG3 H 1 2.276 0.005 . 2 . . . . 46 E QG . 16721 1 491 . 1 1 55 55 GLU C C 13 176.559 0 . . . . . . 46 E CO . 16721 1 492 . 1 1 55 55 GLU CA C 13 56.916 0.079 . 1 . . . . 46 E CA . 16721 1 493 . 1 1 55 55 GLU CB C 13 30.017 0.125 . 1 . . . . 46 E CB . 16721 1 494 . 1 1 55 55 GLU CG C 13 36.332 0 . 1 . . . . 46 E CG . 16721 1 495 . 1 1 55 55 GLU N N 15 121.494 0.061 . 1 . . . . 46 E N . 16721 1 496 . 1 1 56 56 GLY H H 1 8.334 0.001 . 1 . . . . 47 G H . 16721 1 497 . 1 1 56 56 GLY HA2 H 1 3.918 0.003 . 2 . . . . 47 G QA . 16721 1 498 . 1 1 56 56 GLY HA3 H 1 3.918 0.003 . 2 . . . . 47 G QA . 16721 1 499 . 1 1 56 56 GLY C C 13 180.16 0 . . . . . . 47 G CO . 16721 1 500 . 1 1 56 56 GLY CA C 13 44.854 0.041 . 1 . . . . 47 G CA . 16721 1 501 . 1 1 56 56 GLY N N 15 110.652 0.146 . 1 . . . . 47 G N . 16721 1 502 . 1 1 57 57 GLN H H 1 8.384 0.002 . 1 . . . . 48 Q H . 16721 1 503 . 1 1 57 57 GLN HA H 1 4.271 0.003 . 1 . . . . 48 Q HA . 16721 1 504 . 1 1 57 57 GLN HB2 H 1 1.932 0.003 . 2 . . . . 48 Q QB . 16721 1 505 . 1 1 57 57 GLN HB3 H 1 1.932 0.003 . 2 . . . . 48 Q QB . 16721 1 506 . 1 1 57 57 GLN HE21 H 1 7.881 0.003 . 2 . . . . 48 Q HE21 . 16721 1 507 . 1 1 57 57 GLN HE22 H 1 6.842 0 . 2 . . . . 48 Q HE22 . 16721 1 508 . 1 1 57 57 GLN HG2 H 1 2.292 0.006 . 2 . . . . 48 Q HG2 . 16721 1 509 . 1 1 57 57 GLN HG3 H 1 2.2 0.005 . 2 . . . . 48 Q HG3 . 16721 1 510 . 1 1 57 57 GLN C C 13 178.423 0 . . . . . . 48 Q CO . 16721 1 511 . 1 1 57 57 GLN CA C 13 56.552 0.053 . 1 . . . . 48 Q CA . 16721 1 512 . 1 1 57 57 GLN CB C 13 30.109 0 . 1 . . . . 48 Q CB . 16721 1 513 . 1 1 57 57 GLN CG C 13 34.121 0 . 1 . . . . 48 Q CG . 16721 1 514 . 1 1 57 57 GLN N N 15 122.218 0.084 . 1 . . . . 48 Q N . 16721 1 515 . 1 1 57 57 GLN NE2 N 15 112.526 0.018 . . . . . . 48 Q NE . 16721 1 516 . 1 1 58 58 TRP H H 1 9.342 0.004 . 1 . . . . 49 W H . 16721 1 517 . 1 1 58 58 TRP HA H 1 4.474 0.004 . 1 . . . . 49 W HA . 16721 1 518 . 1 1 58 58 TRP HB2 H 1 3.254 0.004 . 2 . . . . 49 W HB2 . 16721 1 519 . 1 1 58 58 TRP HB3 H 1 2.989 0.003 . 2 . . . . 49 W HB3 . 16721 1 520 . 1 1 58 58 TRP HD1 H 1 7.196 0.01 . 1 . . . . 49 W HD1 . 16721 1 521 . 1 1 58 58 TRP HE1 H 1 9.884 0.001 . 1 . . . . 49 W HE1 . 16721 1 522 . 1 1 58 58 TRP HE3 H 1 7.068 0.006 . 1 . . . . 49 W HE3 . 16721 1 523 . 1 1 58 58 TRP HZ2 H 1 5.999 0.002 . 1 . . . . 49 W HZ2 . 16721 1 524 . 1 1 58 58 TRP C C 13 180.62 0 . . . . . . 49 W CO . 16721 1 525 . 1 1 58 58 TRP CA C 13 59.88 0.088 . 1 . . . . 49 W CA . 16721 1 526 . 1 1 58 58 TRP CB C 13 29.885 0.096 . 1 . . . . 49 W CB . 16721 1 527 . 1 1 58 58 TRP N N 15 127.533 0.216 . 1 . . . . 49 W N . 16721 1 528 . 1 1 58 58 TRP NE1 N 15 129.339 0.013 . 1 . . . . 49 W NE1 . 16721 1 529 . 1 1 59 59 LEU H H 1 6.584 0.003 . 1 . . . . 50 L H . 16721 1 530 . 1 1 59 59 LEU HA H 1 5.145 0.005 . 1 . . . . 50 L HA . 16721 1 531 . 1 1 59 59 LEU HB2 H 1 1.232 0.006 . 2 . . . . 50 L HB2 . 16721 1 532 . 1 1 59 59 LEU HB3 H 1 1.007 0.007 . 2 . . . . 50 L HB3 . 16721 1 533 . 1 1 59 59 LEU HD11 H 1 0.826 0.004 . . . . . . 50 L QD1 . 16721 1 534 . 1 1 59 59 LEU HD12 H 1 0.826 0.004 . . . . . . 50 L QD1 . 16721 1 535 . 1 1 59 59 LEU HD13 H 1 0.826 0.004 . . . . . . 50 L QD1 . 16721 1 536 . 1 1 59 59 LEU HD21 H 1 0.703 0.004 . . . . . . 50 L QD2 . 16721 1 537 . 1 1 59 59 LEU HD22 H 1 0.703 0.004 . . . . . . 50 L QD2 . 16721 1 538 . 1 1 59 59 LEU HD23 H 1 0.703 0.004 . . . . . . 50 L QD2 . 16721 1 539 . 1 1 59 59 LEU HG H 1 1.402 0.005 . 1 . . . . 50 L HG . 16721 1 540 . 1 1 59 59 LEU C C 13 178.521 0 . . . . . . 50 L CO . 16721 1 541 . 1 1 59 59 LEU CA C 13 52.074 0.045 . 1 . . . . 50 L CA . 16721 1 542 . 1 1 59 59 LEU CB C 13 45.902 0.042 . 1 . . . . 50 L CB . 16721 1 543 . 1 1 59 59 LEU CD1 C 13 25.433 0 . . . . . . 50 L CD# . 16721 1 544 . 1 1 59 59 LEU CD2 C 13 25.433 0 . . . . . . 50 L CD# . 16721 1 545 . 1 1 59 59 LEU CG C 13 27.757 0 . 1 . . . . 50 L CG . 16721 1 546 . 1 1 59 59 LEU N N 15 125.706 0.149 . 1 . . . . 50 L N . 16721 1 547 . 1 1 60 60 CYS H H 1 8.718 0.001 . 1 . . . . 51 C H . 16721 1 548 . 1 1 60 60 CYS HA H 1 3.85 0.004 . 1 . . . . 51 C HA . 16721 1 549 . 1 1 60 60 CYS HB2 H 1 3.344 0.008 . 2 . . . . 51 C HB2 . 16721 1 550 . 1 1 60 60 CYS HB3 H 1 2.3 0.006 . 2 . . . . 51 C HB3 . 16721 1 551 . 1 1 60 60 CYS C C 13 179.384 0 . . . . . . 51 C CO . 16721 1 552 . 1 1 60 60 CYS CA C 13 57.548 0.085 . 1 . . . . 51 C CA . 16721 1 553 . 1 1 60 60 CYS CB C 13 30.982 0.081 . 1 . . . . 51 C CB . 16721 1 554 . 1 1 60 60 CYS N N 15 122.13 0.124 . 1 . . . . 51 C N . 16721 1 555 . 1 1 61 61 ARG H H 1 8.394 0.003 . 1 . . . . 52 R H . 16721 1 556 . 1 1 61 61 ARG HA H 1 3.837 0.004 . 1 . . . . 52 R HA . 16721 1 557 . 1 1 61 61 ARG HB2 H 1 1.78 0.009 . 2 . . . . 52 R QB . 16721 1 558 . 1 1 61 61 ARG HB3 H 1 1.78 0.009 . 2 . . . . 52 R QB . 16721 1 559 . 1 1 61 61 ARG HD2 H 1 3.176 0 . 2 . . . . 52 R HD2 . 16721 1 560 . 1 1 61 61 ARG HD3 H 1 3.021 0.006 . 2 . . . . 52 R HD3 . 16721 1 561 . 1 1 61 61 ARG HG2 H 1 1.629 0 . 2 . . . . 52 R QG . 16721 1 562 . 1 1 61 61 ARG HG3 H 1 1.629 0 . 2 . . . . 52 R QG . 16721 1 563 . 1 1 61 61 ARG C C 13 174.407 0 . . . . . . 52 R CO . 16721 1 564 . 1 1 61 61 ARG CA C 13 60.062 0.097 . 1 . . . . 52 R CA . 16721 1 565 . 1 1 61 61 ARG CB C 13 30.59 0 . 1 . . . . 52 R CB . 16721 1 566 . 1 1 61 61 ARG CD C 13 43.557 0 . 1 . . . . 52 R CD . 16721 1 567 . 1 1 61 61 ARG CG C 13 29.736 0 . 1 . . . . 52 R CG . 16721 1 568 . 1 1 61 61 ARG N N 15 115.222 0.064 . 1 . . . . 52 R N . 16721 1 569 . 1 1 62 62 HIS H H 1 7.928 0.004 . 1 . . . . 53 H H . 16721 1 570 . 1 1 62 62 HIS HA H 1 4.338 0.005 . 1 . . . . 53 H HA . 16721 1 571 . 1 1 62 62 HIS HB2 H 1 3.255 0.009 . 2 . . . . 53 H QB . 16721 1 572 . 1 1 62 62 HIS HB3 H 1 3.255 0.009 . 2 . . . . 53 H QB . 16721 1 573 . 1 1 62 62 HIS C C 13 175.178 0 . . . . . . 53 H CO . 16721 1 574 . 1 1 62 62 HIS CA C 13 59.703 0.069 . 1 . . . . 53 H CA . 16721 1 575 . 1 1 62 62 HIS CB C 13 30.41 0.04 . 1 . . . . 53 H CB . 16721 1 576 . 1 1 62 62 HIS N N 15 119.016 0.037 . 1 . . . . 53 H N . 16721 1 577 . 1 1 63 63 CYS H H 1 8.728 0.002 . 1 . . . . 54 C H . 16721 1 578 . 1 1 63 63 CYS HA H 1 3.766 0.008 . 1 . . . . 54 C HA . 16721 1 579 . 1 1 63 63 CYS HB2 H 1 3.029 0.011 . 2 . . . . 54 C HB2 . 16721 1 580 . 1 1 63 63 CYS HB3 H 1 2.606 0.006 . 2 . . . . 54 C HB3 . 16721 1 581 . 1 1 63 63 CYS C C 13 175.291 0 . . . . . . 54 C CO . 16721 1 582 . 1 1 63 63 CYS CA C 13 64.964 0.139 . 1 . . . . 54 C CA . 16721 1 583 . 1 1 63 63 CYS CB C 13 29.163 0 . 1 . . . . 54 C CB . 16721 1 584 . 1 1 63 63 CYS N N 15 126.879 0.154 . 1 . . . . 54 C N . 16721 1 585 . 1 1 64 64 LEU H H 1 8.341 0.002 . 1 . . . . 55 L H . 16721 1 586 . 1 1 64 64 LEU HA H 1 3.828 0.004 . 1 . . . . 55 L HA . 16721 1 587 . 1 1 64 64 LEU HB2 H 1 1.54 0.015 . 2 . . . . 55 L HB2 . 16721 1 588 . 1 1 64 64 LEU HB3 H 1 1.44 0.011 . 2 . . . . 55 L HB3 . 16721 1 589 . 1 1 64 64 LEU HD11 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1 590 . 1 1 64 64 LEU HD12 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1 591 . 1 1 64 64 LEU HD13 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1 592 . 1 1 64 64 LEU HD21 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1 593 . 1 1 64 64 LEU HD22 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1 594 . 1 1 64 64 LEU HD23 H 1 0.762 0.008 . . . . . . 55 L QQD . 16721 1 595 . 1 1 64 64 LEU HG H 1 1.472 0.01 . 1 . . . . 55 L HG . 16721 1 596 . 1 1 64 64 LEU C C 13 174.403 0 . . . . . . 55 L CO . 16721 1 597 . 1 1 64 64 LEU CA C 13 57.55 0.014 . 1 . . . . 55 L CA . 16721 1 598 . 1 1 64 64 LEU CB C 13 42.265 0.065 . 1 . . . . 55 L CB . 16721 1 599 . 1 1 64 64 LEU CD1 C 13 24.589 0 . . . . . . 55 L CD# . 16721 1 600 . 1 1 64 64 LEU CD2 C 13 24.589 0 . . . . . . 55 L CD# . 16721 1 601 . 1 1 64 64 LEU N N 15 119.989 0.048 . 1 . . . . 55 L N . 16721 1 602 . 1 1 65 65 GLN H H 1 7.426 0.002 . 1 . . . . 56 Q H . 16721 1 603 . 1 1 65 65 GLN HA H 1 4.09 0.001 . 1 . . . . 56 Q HA . 16721 1 604 . 1 1 65 65 GLN HB2 H 1 2.074 0.004 . 2 . . . . 56 Q QB . 16721 1 605 . 1 1 65 65 GLN HB3 H 1 2.074 0.004 . 2 . . . . 56 Q QB . 16721 1 606 . 1 1 65 65 GLN HE21 H 1 7.43 0.001 . 2 . . . . 56 Q HE21 . 16721 1 607 . 1 1 65 65 GLN HE22 H 1 6.834 0 . 2 . . . . 56 Q HE22 . 16721 1 608 . 1 1 65 65 GLN HG2 H 1 2.422 0.014 . 2 . . . . 56 Q QG . 16721 1 609 . 1 1 65 65 GLN HG3 H 1 2.422 0.014 . 2 . . . . 56 Q QG . 16721 1 610 . 1 1 65 65 GLN C C 13 176.168 0 . . . . . . 56 Q CO . 16721 1 611 . 1 1 65 65 GLN CA C 13 57.371 0.056 . 1 . . . . 56 Q CA . 16721 1 612 . 1 1 65 65 GLN CB C 13 28.424 0.113 . 1 . . . . 56 Q CB . 16721 1 613 . 1 1 65 65 GLN CG C 13 33.766 0 . 1 . . . . 56 Q CG . 16721 1 614 . 1 1 65 65 GLN N N 15 116.619 0.034 . 1 . . . . 56 Q N . 16721 1 615 . 1 1 65 65 GLN NE2 N 15 111.871 0.017 . . . . . . 56 Q NE . 16721 1 616 . 1 1 66 66 SER H H 1 7.725 0.001 . 1 . . . . 57 S H . 16721 1 617 . 1 1 66 66 SER HA H 1 4.223 0.004 . 1 . . . . 57 S HA . 16721 1 618 . 1 1 66 66 SER HB2 H 1 3.806 0.005 . 2 . . . . 57 S QB . 16721 1 619 . 1 1 66 66 SER HB3 H 1 3.806 0.005 . 2 . . . . 57 S QB . 16721 1 620 . 1 1 66 66 SER C C 13 178.596 0 . . . . . . 57 S CO . 16721 1 621 . 1 1 66 66 SER CA C 13 59.657 0.085 . 1 . . . . 57 S CA . 16721 1 622 . 1 1 66 66 SER CB C 13 63.523 0.055 . 1 . . . . 57 S CB . 16721 1 623 . 1 1 66 66 SER N N 15 114.368 0.075 . 1 . . . . 57 S N . 16721 1 624 . 1 1 67 67 ARG H H 1 7.69 0.003 . 1 . . . . 58 R H . 16721 1 625 . 1 1 67 67 ARG HA H 1 4.208 0.002 . 1 . . . . 58 R HA . 16721 1 626 . 1 1 67 67 ARG HB2 H 1 1.821 0.001 . 2 . . . . 58 R HB2 . 16721 1 627 . 1 1 67 67 ARG HB3 H 1 1.734 0 . 2 . . . . 58 R HB3 . 16721 1 628 . 1 1 67 67 ARG HD2 H 1 3.071 0.005 . 2 . . . . 58 R QD . 16721 1 629 . 1 1 67 67 ARG HD3 H 1 3.071 0.005 . 2 . . . . 58 R QD . 16721 1 630 . 1 1 67 67 ARG HG2 H 1 1.637 0.01 . 2 . . . . 58 R QG . 16721 1 631 . 1 1 67 67 ARG HG3 H 1 1.637 0.01 . 2 . . . . 58 R QG . 16721 1 632 . 1 1 67 67 ARG C C 13 177.654 0 . . . . . . 58 R CO . 16721 1 633 . 1 1 67 67 ARG CA C 13 56.353 0.02 . 1 . . . . 58 R CA . 16721 1 634 . 1 1 67 67 ARG CB C 13 30.601 0.092 . 1 . . . . 58 R CB . 16721 1 635 . 1 1 67 67 ARG CD C 13 43.546 0 . 1 . . . . 58 R CD . 16721 1 636 . 1 1 67 67 ARG CG C 13 26.672 0 . 1 . . . . 58 R CG . 16721 1 637 . 1 1 67 67 ARG N N 15 121.133 0.056 . 1 . . . . 58 R N . 16721 1 638 . 1 1 68 68 ALA H H 1 7.875 0.003 . 1 . . . . 59 A H . 16721 1 639 . 1 1 68 68 ALA HA H 1 4.221 0.004 . 1 . . . . 59 A HA . 16721 1 640 . 1 1 68 68 ALA HB1 H 1 1.323 0.004 . . . . . . 59 A QB . 16721 1 641 . 1 1 68 68 ALA HB2 H 1 1.323 0.004 . . . . . . 59 A QB . 16721 1 642 . 1 1 68 68 ALA HB3 H 1 1.323 0.004 . . . . . . 59 A QB . 16721 1 643 . 1 1 68 68 ALA C C 13 176.276 0 . . . . . . 59 A CO . 16721 1 644 . 1 1 68 68 ALA CA C 13 52.506 0.032 . 1 . . . . 59 A CA . 16721 1 645 . 1 1 68 68 ALA CB C 13 19.058 0.046 . 1 . . . . 59 A CB . 16721 1 646 . 1 1 68 68 ALA N N 15 123.9 0.108 . 1 . . . . 59 A N . 16721 1 647 . 1 1 69 69 ARG H H 1 8.112 0.002 . 1 . . . . 60 R H . 16721 1 648 . 1 1 69 69 ARG HA H 1 4.555 0.001 . 1 . . . . 60 R HA . 16721 1 649 . 1 1 69 69 ARG HB2 H 1 1.792 0 . 2 . . . . 60 R HB2 . 16721 1 650 . 1 1 69 69 ARG HB3 H 1 1.68 0.008 . 2 . . . . 60 R HB3 . 16721 1 651 . 1 1 69 69 ARG HD2 H 1 3.151 0.005 . 2 . . . . 60 R QD . 16721 1 652 . 1 1 69 69 ARG HD3 H 1 3.151 0.005 . 2 . . . . 60 R QD . 16721 1 653 . 1 1 69 69 ARG CA C 13 53.872 0 . 1 . . . . 60 R CA . 16721 1 654 . 1 1 69 69 ARG CB C 13 30.117 0 . 1 . . . . 60 R CB . 16721 1 655 . 1 1 69 69 ARG N N 15 121.46 0.101 . 1 . . . . 60 R N . 16721 1 656 . 1 1 70 70 PRO HA H 1 4.341 0.001 . 1 . . . . 61 P HA . 16721 1 657 . 1 1 70 70 PRO HB2 H 1 2.237 0.003 . 2 . . . . 61 P HB2 . 16721 1 658 . 1 1 70 70 PRO HB3 H 1 1.914 0.007 . 2 . . . . 61 P HB3 . 16721 1 659 . 1 1 70 70 PRO HD2 H 1 3.754 0.002 . 2 . . . . 61 P HD2 . 16721 1 660 . 1 1 70 70 PRO HD3 H 1 3.568 0.002 . 2 . . . . 61 P HD3 . 16721 1 661 . 1 1 70 70 PRO C C 13 177.81 0 . . . . . . 61 P CO . 16721 1 662 . 1 1 70 70 PRO CA C 13 63.303 0.031 . 1 . . . . 61 P CA . 16721 1 663 . 1 1 70 70 PRO CB C 13 31.99 0.129 . 1 . . . . 61 P CB . 16721 1 664 . 1 1 70 70 PRO CD C 13 50.663 0 . 1 . . . . 61 P CD . 16721 1 665 . 1 1 70 70 PRO CG C 13 27.572 0 . 1 . . . . 61 P CG . 16721 1 666 . 1 1 71 71 ALA H H 1 8.053 0.001 . 1 . . . . 62 A H . 16721 1 667 . 1 1 71 71 ALA HA H 1 4.031 0.004 . 1 . . . . 62 A HA . 16721 1 668 . 1 1 71 71 ALA HB1 H 1 1.28 0.002 . . . . . . 62 A QB . 16721 1 669 . 1 1 71 71 ALA HB2 H 1 1.28 0.002 . . . . . . 62 A QB . 16721 1 670 . 1 1 71 71 ALA HB3 H 1 1.28 0.002 . . . . . . 62 A QB . 16721 1 671 . 1 1 71 71 ALA CA C 13 53.881 0 . 1 . . . . 62 A CA . 16721 1 672 . 1 1 71 71 ALA CB C 13 19.866 0 . 1 . . . . 62 A CB . 16721 1 673 . 1 1 71 71 ALA N N 15 130.583 0.236 . 1 . . . . 62 A N . 16721 1 stop_ save_