data_17824 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17824 _Entry.Title ; Rbx1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-02 _Entry.Accession_date 2011-08-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Cullin-free Rbx1' _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 Donald Spratt . E. . 17824 2 Gary Shaw . S. . 17824 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' . 17824 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'E3 ligase' . 17824 Rbx1 . 17824 RING . 17824 'Ring-box protein 1' . 17824 ROC1 . 17824 Zn-binding . 17824 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17824 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 321 17824 '15N chemical shifts' 76 17824 '1H chemical shifts' 451 17824 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 . . 2012-08-20 2011-08-02 update BMRB 'update entry citation' 17824 1 . . 2012-03-26 2011-08-02 original author 'original release' 17824 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1LDJ 'Cul1-Rbx1-Skp1-F boxSkp2 SCF' 17824 PDB 1LDK 'Cul1-Rbx1-Skp1-F boxSkp2 SCF' 17824 PDB 1U6G Cand1-Rbx1-Cullin1 17824 PDB 2HYE DDB1-Cul4A-Rbx1-SV5V 17824 PDB 2LGV 'BMRB Entry Tracking System' 17824 PDB 3DPL NEDD8-Cul5-Rbx1 17824 PDB 3DQV NEDD8-Cul5-Rbx1 17824 PDB 3RTR Cul1-Rbx1 17824 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17824 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22433864 _Citation.Full_citation . _Citation.Title 'Selective recruitment of an E2~ubiquitin complex by an E3 ubiquitin ligase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 21 _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 17374 _Citation.Page_last 17385 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Donald Spratt . E. . 17824 1 2 Kenneth Wu . . . 17824 1 3 Jordan Kovacev . . . 17824 1 4 Zhen-Qiang Pan . . . 17824 1 5 Gary Shaw . S. . 17824 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17824 _Assembly.ID 1 _Assembly.Name Rbx1 _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 Rbx1 1 $Rbx1 A . yes native no no . . . 17824 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 17824 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 17824 1 4 'ZINC ION_3' 2 $ZN D . no native no no . . . 17824 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Rbx1 _Entity.Sf_category entity _Entity.Sf_framecode Rbx1 _Entity.Entry_ID 17824 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Rbx1 _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 ; GGGGTNSGAGKKRFEVKKSN ASAQSAWDIVVDNCAICRNH IMDLCIECQANQASATSEEC TVAWGVCNHAFHFHCISRWL KTRQVCPLDNREWEFQKYGH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residues G12-H108' _Entity.Polymer_author_seq_details 'Residues G9-G11 represent the non-native N-terminus of the protein after TEV cleavage to remove a 6His affinity tag. Residues G1-G8 are spacer residues that were added to maintain proper sequence numbering.' _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 100 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Ring-box protein 1, Rbx1, ROC1' _Entity.Mutation 'W27S, V30S, L32Q, W33S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11159.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LGV . Rbx1 . . . . . 100.00 100 100.00 100.00 3.81e-67 . . . . 17824 1 2 no GB EAW60402 . "ring-box 1, isoform CRA_a [Homo sapiens]" . . . . . 59.00 59 100.00 100.00 7.13e-36 . . . . 17824 1 3 no GB EKC33263 . "RING-box protein 1 [Crassostrea gigas]" . . . . . 73.00 79 98.63 100.00 3.01e-46 . . . . 17824 1 4 no GB KFM64926 . "RING-box protein 1, partial [Stegodyphus mimosarum]" . . . . . 74.00 88 98.65 100.00 2.10e-47 . . . . 17824 1 5 no GB KFP48973 . "RING-box protein 1, partial [Cathartes aura]" . . . . . 51.00 51 100.00 100.00 1.11e-28 . . . . 17824 1 6 no GB KFQ68825 . "RING-box protein 1, partial [Phaethon lepturus]" . . . . . 51.00 51 100.00 100.00 1.11e-28 . . . . 17824 1 7 no REF XP_004063570 . "PREDICTED: E3 ubiquitin-protein ligase RBX1 [Gorilla gorilla gorilla]" . . . . . 59.00 59 100.00 100.00 7.13e-36 . . . . 17824 1 8 no REF XP_008474369 . "PREDICTED: RING-box protein 1, partial [Diaphorina citri]" . . . . . 70.00 71 97.14 97.14 3.53e-43 . . . . 17824 1 9 no REF XP_010219658 . "PREDICTED: E3 ubiquitin-protein ligase RBX1 [Tinamus guttatus]" . . . . . 75.00 117 100.00 100.00 1.07e-48 . . . . 17824 1 10 no REF XP_011232809 . "PREDICTED: E3 ubiquitin-protein ligase RBX1 isoform X2 [Ailuropoda melanoleuca]" . . . . . 57.00 113 98.25 98.25 4.92e-33 . . . . 17824 1 11 no REF XP_011232810 . "PREDICTED: E3 ubiquitin-protein ligase RBX1 isoform X2 [Ailuropoda melanoleuca]" . . . . . 57.00 113 98.25 98.25 4.92e-33 . . . . 17824 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 9 GLY . 17824 1 2 10 GLY . 17824 1 3 11 GLY . 17824 1 4 12 GLY . 17824 1 5 13 THR . 17824 1 6 14 ASN . 17824 1 7 15 SER . 17824 1 8 16 GLY . 17824 1 9 17 ALA . 17824 1 10 18 GLY . 17824 1 11 19 LYS . 17824 1 12 20 LYS . 17824 1 13 21 ARG . 17824 1 14 22 PHE . 17824 1 15 23 GLU . 17824 1 16 24 VAL . 17824 1 17 25 LYS . 17824 1 18 26 LYS . 17824 1 19 27 SER . 17824 1 20 28 ASN . 17824 1 21 29 ALA . 17824 1 22 30 SER . 17824 1 23 31 ALA . 17824 1 24 32 GLN . 17824 1 25 33 SER . 17824 1 26 34 ALA . 17824 1 27 35 TRP . 17824 1 28 36 ASP . 17824 1 29 37 ILE . 17824 1 30 38 VAL . 17824 1 31 39 VAL . 17824 1 32 40 ASP . 17824 1 33 41 ASN . 17824 1 34 42 CYS . 17824 1 35 43 ALA . 17824 1 36 44 ILE . 17824 1 37 45 CYS . 17824 1 38 46 ARG . 17824 1 39 47 ASN . 17824 1 40 48 HIS . 17824 1 41 49 ILE . 17824 1 42 50 MET . 17824 1 43 51 ASP . 17824 1 44 52 LEU . 17824 1 45 53 CYS . 17824 1 46 54 ILE . 17824 1 47 55 GLU . 17824 1 48 56 CYS . 17824 1 49 57 GLN . 17824 1 50 58 ALA . 17824 1 51 59 ASN . 17824 1 52 60 GLN . 17824 1 53 61 ALA . 17824 1 54 62 SER . 17824 1 55 63 ALA . 17824 1 56 64 THR . 17824 1 57 65 SER . 17824 1 58 66 GLU . 17824 1 59 67 GLU . 17824 1 60 68 CYS . 17824 1 61 69 THR . 17824 1 62 70 VAL . 17824 1 63 71 ALA . 17824 1 64 72 TRP . 17824 1 65 73 GLY . 17824 1 66 74 VAL . 17824 1 67 75 CYS . 17824 1 68 76 ASN . 17824 1 69 77 HIS . 17824 1 70 78 ALA . 17824 1 71 79 PHE . 17824 1 72 80 HIS . 17824 1 73 81 PHE . 17824 1 74 82 HIS . 17824 1 75 83 CYS . 17824 1 76 84 ILE . 17824 1 77 85 SER . 17824 1 78 86 ARG . 17824 1 79 87 TRP . 17824 1 80 88 LEU . 17824 1 81 89 LYS . 17824 1 82 90 THR . 17824 1 83 91 ARG . 17824 1 84 92 GLN . 17824 1 85 93 VAL . 17824 1 86 94 CYS . 17824 1 87 95 PRO . 17824 1 88 96 LEU . 17824 1 89 97 ASP . 17824 1 90 98 ASN . 17824 1 91 99 ARG . 17824 1 92 100 GLU . 17824 1 93 101 TRP . 17824 1 94 102 GLU . 17824 1 95 103 PHE . 17824 1 96 104 GLN . 17824 1 97 105 LYS . 17824 1 98 106 TYR . 17824 1 99 107 GLY . 17824 1 100 108 HIS . 17824 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17824 1 . GLY 2 2 17824 1 . GLY 3 3 17824 1 . GLY 4 4 17824 1 . THR 5 5 17824 1 . ASN 6 6 17824 1 . SER 7 7 17824 1 . GLY 8 8 17824 1 . ALA 9 9 17824 1 . GLY 10 10 17824 1 . LYS 11 11 17824 1 . LYS 12 12 17824 1 . ARG 13 13 17824 1 . PHE 14 14 17824 1 . GLU 15 15 17824 1 . VAL 16 16 17824 1 . LYS 17 17 17824 1 . LYS 18 18 17824 1 . SER 19 19 17824 1 . ASN 20 20 17824 1 . ALA 21 21 17824 1 . SER 22 22 17824 1 . ALA 23 23 17824 1 . GLN 24 24 17824 1 . SER 25 25 17824 1 . ALA 26 26 17824 1 . TRP 27 27 17824 1 . ASP 28 28 17824 1 . ILE 29 29 17824 1 . VAL 30 30 17824 1 . VAL 31 31 17824 1 . ASP 32 32 17824 1 . ASN 33 33 17824 1 . CYS 34 34 17824 1 . ALA 35 35 17824 1 . ILE 36 36 17824 1 . CYS 37 37 17824 1 . ARG 38 38 17824 1 . ASN 39 39 17824 1 . HIS 40 40 17824 1 . ILE 41 41 17824 1 . MET 42 42 17824 1 . ASP 43 43 17824 1 . LEU 44 44 17824 1 . CYS 45 45 17824 1 . ILE 46 46 17824 1 . GLU 47 47 17824 1 . CYS 48 48 17824 1 . GLN 49 49 17824 1 . ALA 50 50 17824 1 . ASN 51 51 17824 1 . GLN 52 52 17824 1 . ALA 53 53 17824 1 . SER 54 54 17824 1 . ALA 55 55 17824 1 . THR 56 56 17824 1 . SER 57 57 17824 1 . GLU 58 58 17824 1 . GLU 59 59 17824 1 . CYS 60 60 17824 1 . THR 61 61 17824 1 . VAL 62 62 17824 1 . ALA 63 63 17824 1 . TRP 64 64 17824 1 . GLY 65 65 17824 1 . VAL 66 66 17824 1 . CYS 67 67 17824 1 . ASN 68 68 17824 1 . HIS 69 69 17824 1 . ALA 70 70 17824 1 . PHE 71 71 17824 1 . HIS 72 72 17824 1 . PHE 73 73 17824 1 . HIS 74 74 17824 1 . CYS 75 75 17824 1 . ILE 76 76 17824 1 . SER 77 77 17824 1 . ARG 78 78 17824 1 . TRP 79 79 17824 1 . LEU 80 80 17824 1 . LYS 81 81 17824 1 . THR 82 82 17824 1 . ARG 83 83 17824 1 . GLN 84 84 17824 1 . VAL 85 85 17824 1 . CYS 86 86 17824 1 . PRO 87 87 17824 1 . LEU 88 88 17824 1 . ASP 89 89 17824 1 . ASN 90 90 17824 1 . ARG 91 91 17824 1 . GLU 92 92 17824 1 . TRP 93 93 17824 1 . GLU 94 94 17824 1 . PHE 95 95 17824 1 . GLN 96 96 17824 1 . LYS 97 97 17824 1 . TYR 98 98 17824 1 . GLY 99 99 17824 1 . HIS 100 100 17824 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17824 _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 . _Entity.Thiol_state . _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 . 17824 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 17824 _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 $Rbx1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17824 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 17824 _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 $Rbx1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) RIL . . . . . . . . . . . . . . pET28a . . . 'HisTEV-sRbx1 residues 12-108' . . 17824 1 2 2 $ZN . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17824 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 17824 _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 2011-06-04 _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 . _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 Wed Jun 15 12:20:01 2011 ; _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=1S/Zn/q+2 InChI InChI 1.03 17824 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17824 ZN [Zn++] SMILES CACTVS 3.341 17824 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17824 ZN [Zn+2] SMILES ACDLabs 10.04 17824 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17824 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17824 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 17824 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17824 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 . 17824 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17824 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N-sRbx1 _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17824 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17824 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17824 1 4 entity_1 '[U-98% 15N]' . . 1 $Rbx1 . . 700 . . uM . . . . 17824 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17824 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17824 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17824 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N/13C-sRbx1 _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17824 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17824 2 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17824 2 4 Rbx1 '[U-98% 13C; U-98% 15N]' . . 1 $Rbx1 . . 700 . . uM . . . . 17824 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17824 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17824 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17824 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N/13C-sRbx1 _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17824 3 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 17824 3 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 17824 3 4 Rbx1 '[U-98% 13C; U-98% 15N]' . . 1 $Rbx1 . . 700 . . uM . . . . 17824 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17824 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17824 _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' 0.120 . M 17824 1 pH 7.5 . pH 17824 1 pressure 1 . atm 17824 1 temperature 298 . K 17824 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17824 _Software.ID 1 _Software.Name VNMRJ _Software.Version 'Varian VnmrJ 2.2D' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17824 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17824 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17824 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2009.015.15.35 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17824 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17824 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17824 _Software.ID 3 _Software.Name NMRDraw _Software.Version 'Ver 5.0 Rev 2009.244.15.09' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17824 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17824 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17824 _Software.ID 4 _Software.Name NMRView _Software.Version '8.0.rc47 with Java 1.6.0_26' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17824 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17824 4 'data analysis' 17824 4 'peak picking' 17824 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17824 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17824 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17824 5 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17824 _Software.ID 6 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17824 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17824 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17824 _Software.ID 7 _Software.Name TALOS _Software.Version TALOSPlus _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17824 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17824 7 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 17824 _Software.ID 8 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . 17824 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17824 8 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 17824 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '13C-enhanced triple resonance cold probe with z-gradients' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17824 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 '13C-enhanced triple resonance cold probe with z-gradients' . . 17824 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 17824 _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 . . . . . . . . . . . . . . . . 17824 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 8 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 9 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 10 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 12 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 13 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 1 14 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17824 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 17824 _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 . . . . . . . . . 17824 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17824 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17824 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 17824 _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' . . . 17824 1 2 '2D 1H-13C HSQC aliphatic' . . . 17824 1 3 '2D 1H-13C HSQC aromatic' . . . 17824 1 5 '3D HCCH-TOCSY' . . . 17824 1 8 '3D HNCA' . . . 17824 1 9 '3D HN(CO)CA' . . . 17824 1 10 '3D HNCACB' . . . 17824 1 11 '3D CBCA(CO)NH' . . . 17824 1 12 '3D HNCO' . . . 17824 1 13 '3D HNHA' . . . 17824 1 14 '3D C(CO)NH' . . . 17824 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 27 27 TRP H H 1 7.831 0.010 . 1 . . . A 35 TRP H . 17824 1 2 . 1 1 27 27 TRP HA H 1 4.643 0.010 . 1 . . . A 35 TRP HA . 17824 1 3 . 1 1 27 27 TRP HB2 H 1 3.153 0.010 . 2 . . . A 35 TRP HB2 . 17824 1 4 . 1 1 27 27 TRP HB3 H 1 3.286 0.010 . 2 . . . A 35 TRP HB3 . 17824 1 5 . 1 1 27 27 TRP HD1 H 1 7.313 0.010 . 1 . . . A 35 TRP HD1 . 17824 1 6 . 1 1 27 27 TRP HE3 H 1 7.565 0.010 . 1 . . . A 35 TRP HE3 . 17824 1 7 . 1 1 27 27 TRP HZ2 H 1 7.433 0.010 . 1 . . . A 35 TRP HZ2 . 17824 1 8 . 1 1 27 27 TRP HZ3 H 1 7.080 0.010 . 1 . . . A 35 TRP HZ3 . 17824 1 9 . 1 1 27 27 TRP HH2 H 1 7.157 0.010 . 1 . . . A 35 TRP HH2 . 17824 1 10 . 1 1 27 27 TRP C C 13 175.833 0.200 . 1 . . . A 35 TRP C . 17824 1 11 . 1 1 27 27 TRP CA C 13 56.900 0.200 . 1 . . . A 35 TRP CA . 17824 1 12 . 1 1 27 27 TRP CB C 13 29.375 0.200 . 1 . . . A 35 TRP CB . 17824 1 13 . 1 1 27 27 TRP CD1 C 13 127.902 0.200 . 1 . . . A 35 TRP CD1 . 17824 1 14 . 1 1 27 27 TRP CE3 C 13 120.824 0.200 . 1 . . . A 35 TRP CE3 . 17824 1 15 . 1 1 27 27 TRP CZ2 C 13 114.626 0.200 . 1 . . . A 35 TRP CZ2 . 17824 1 16 . 1 1 27 27 TRP CZ3 C 13 120.957 0.200 . 1 . . . A 35 TRP CZ3 . 17824 1 17 . 1 1 27 27 TRP CH2 C 13 124.646 0.200 . 1 . . . A 35 TRP CH2 . 17824 1 18 . 1 1 27 27 TRP N N 15 118.681 0.100 . 1 . . . A 35 TRP N . 17824 1 19 . 1 1 28 28 ASP H H 1 8.111 0.010 . 1 . . . A 36 ASP H . 17824 1 20 . 1 1 28 28 ASP HA H 1 4.574 0.010 . 1 . . . A 36 ASP HA . 17824 1 21 . 1 1 28 28 ASP HB3 H 1 2.538 0.010 . 2 . . . A 36 ASP HB3 . 17824 1 22 . 1 1 28 28 ASP C C 13 175.821 0.200 . 1 . . . A 36 ASP C . 17824 1 23 . 1 1 28 28 ASP CA C 13 54.622 0.200 . 1 . . . A 36 ASP CA . 17824 1 24 . 1 1 28 28 ASP CB C 13 41.150 0.200 . 1 . . . A 36 ASP CB . 17824 1 25 . 1 1 28 28 ASP N N 15 121.178 0.100 . 1 . . . A 36 ASP N . 17824 1 26 . 1 1 29 29 ILE H H 1 7.820 0.010 . 1 . . . A 37 ILE H . 17824 1 27 . 1 1 29 29 ILE HA H 1 4.156 0.010 . 1 . . . A 37 ILE HA . 17824 1 28 . 1 1 29 29 ILE HB H 1 1.863 0.010 . 1 . . . A 37 ILE HB . 17824 1 29 . 1 1 29 29 ILE HG12 H 1 1.153 0.010 . 2 . . . A 37 ILE HG12 . 17824 1 30 . 1 1 29 29 ILE HG13 H 1 1.471 0.010 . 2 . . . A 37 ILE HG13 . 17824 1 31 . 1 1 29 29 ILE HG21 H 1 0.908 0.010 . 1 . . . A 37 ILE HG21 . 17824 1 32 . 1 1 29 29 ILE HG22 H 1 0.908 0.010 . 1 . . . A 37 ILE HG22 . 17824 1 33 . 1 1 29 29 ILE HG23 H 1 0.908 0.010 . 1 . . . A 37 ILE HG23 . 17824 1 34 . 1 1 29 29 ILE HD11 H 1 0.837 0.010 . 1 . . . A 37 ILE HD11 . 17824 1 35 . 1 1 29 29 ILE HD12 H 1 0.837 0.010 . 1 . . . A 37 ILE HD12 . 17824 1 36 . 1 1 29 29 ILE HD13 H 1 0.837 0.010 . 1 . . . A 37 ILE HD13 . 17824 1 37 . 1 1 29 29 ILE C C 13 175.817 0.200 . 1 . . . A 37 ILE C . 17824 1 38 . 1 1 29 29 ILE CA C 13 61.638 0.200 . 1 . . . A 37 ILE CA . 17824 1 39 . 1 1 29 29 ILE CB C 13 39.034 0.200 . 1 . . . A 37 ILE CB . 17824 1 40 . 1 1 29 29 ILE CG1 C 13 27.500 0.200 . 1 . . . A 37 ILE CG1 . 17824 1 41 . 1 1 29 29 ILE CG2 C 13 17.411 0.200 . 1 . . . A 37 ILE CG2 . 17824 1 42 . 1 1 29 29 ILE CD1 C 13 13.097 0.200 . 1 . . . A 37 ILE CD1 . 17824 1 43 . 1 1 29 29 ILE N N 15 120.177 0.100 . 1 . . . A 37 ILE N . 17824 1 44 . 1 1 30 30 VAL H H 1 8.203 0.010 . 1 . . . A 38 VAL H . 17824 1 45 . 1 1 30 30 VAL HA H 1 4.160 0.010 . 1 . . . A 38 VAL HA . 17824 1 46 . 1 1 30 30 VAL HB H 1 0.931 0.010 . 1 . . . A 38 VAL HB . 17824 1 47 . 1 1 30 30 VAL C C 13 176.102 0.200 . 1 . . . A 38 VAL C . 17824 1 48 . 1 1 30 30 VAL CA C 13 62.055 0.200 . 1 . . . A 38 VAL CA . 17824 1 49 . 1 1 30 30 VAL CB C 13 32.764 0.200 . 1 . . . A 38 VAL CB . 17824 1 50 . 1 1 30 30 VAL CG1 C 13 21.141 0.200 . 2 . . . A 38 VAL CG1 . 17824 1 51 . 1 1 30 30 VAL N N 15 124.844 0.100 . 1 . . . A 38 VAL N . 17824 1 52 . 1 1 31 31 VAL H H 1 8.163 0.010 . 1 . . . A 39 VAL H . 17824 1 53 . 1 1 31 31 VAL HA H 1 4.138 0.010 . 1 . . . A 39 VAL HA . 17824 1 54 . 1 1 31 31 VAL HB H 1 2.048 0.010 . 1 . . . A 39 VAL HB . 17824 1 55 . 1 1 31 31 VAL HG11 H 1 0.930 0.010 . 2 . . . A 39 VAL HG11 . 17824 1 56 . 1 1 31 31 VAL HG12 H 1 0.930 0.010 . 2 . . . A 39 VAL HG12 . 17824 1 57 . 1 1 31 31 VAL HG13 H 1 0.930 0.010 . 2 . . . A 39 VAL HG13 . 17824 1 58 . 1 1 31 31 VAL HG21 H 1 0.885 0.010 . 2 . . . A 39 VAL HG21 . 17824 1 59 . 1 1 31 31 VAL HG22 H 1 0.885 0.010 . 2 . . . A 39 VAL HG22 . 17824 1 60 . 1 1 31 31 VAL HG23 H 1 0.885 0.010 . 2 . . . A 39 VAL HG23 . 17824 1 61 . 1 1 31 31 VAL C C 13 174.919 0.200 . 1 . . . A 39 VAL C . 17824 1 62 . 1 1 31 31 VAL CA C 13 62.605 0.200 . 1 . . . A 39 VAL CA . 17824 1 63 . 1 1 31 31 VAL CB C 13 32.825 0.200 . 1 . . . A 39 VAL CB . 17824 1 64 . 1 1 31 31 VAL CG1 C 13 21.197 0.200 . 2 . . . A 39 VAL CG1 . 17824 1 65 . 1 1 31 31 VAL CG2 C 13 20.745 0.200 . 2 . . . A 39 VAL CG2 . 17824 1 66 . 1 1 31 31 VAL N N 15 123.813 0.100 . 1 . . . A 39 VAL N . 17824 1 67 . 1 1 32 32 ASP H H 1 8.154 0.010 . 1 . . . A 40 ASP H . 17824 1 68 . 1 1 32 32 ASP HA H 1 4.468 0.010 . 1 . . . A 40 ASP HA . 17824 1 69 . 1 1 32 32 ASP HB2 H 1 2.543 0.010 . 2 . . . A 40 ASP HB2 . 17824 1 70 . 1 1 32 32 ASP HB3 H 1 2.546 0.010 . 2 . . . A 40 ASP HB3 . 17824 1 71 . 1 1 32 32 ASP C C 13 174.408 0.200 . 1 . . . A 40 ASP C . 17824 1 72 . 1 1 32 32 ASP CA C 13 54.389 0.200 . 1 . . . A 40 ASP CA . 17824 1 73 . 1 1 32 32 ASP CB C 13 41.155 0.200 . 1 . . . A 40 ASP CB . 17824 1 74 . 1 1 32 32 ASP N N 15 122.074 0.100 . 1 . . . A 40 ASP N . 17824 1 75 . 1 1 33 33 ASN H H 1 7.901 0.010 . 1 . . . A 41 ASN H . 17824 1 76 . 1 1 33 33 ASN HA H 1 4.762 0.010 . 1 . . . A 41 ASN HA . 17824 1 77 . 1 1 33 33 ASN HB2 H 1 2.211 0.010 . 2 . . . A 41 ASN HB2 . 17824 1 78 . 1 1 33 33 ASN HB3 H 1 2.376 0.010 . 2 . . . A 41 ASN HB3 . 17824 1 79 . 1 1 33 33 ASN C C 13 174.643 0.200 . 1 . . . A 41 ASN C . 17824 1 80 . 1 1 33 33 ASN CA C 13 52.326 0.200 . 1 . . . A 41 ASN CA . 17824 1 81 . 1 1 33 33 ASN CB C 13 40.384 0.200 . 1 . . . A 41 ASN CB . 17824 1 82 . 1 1 33 33 ASN N N 15 115.983 0.100 . 1 . . . A 41 ASN N . 17824 1 83 . 1 1 34 34 CYS H H 1 8.503 0.010 . 1 . . . A 42 CYS H . 17824 1 84 . 1 1 34 34 CYS HA H 1 4.286 0.010 . 1 . . . A 42 CYS HA . 17824 1 85 . 1 1 34 34 CYS HB2 H 1 2.158 0.010 . 2 . . . A 42 CYS HB2 . 17824 1 86 . 1 1 34 34 CYS HB3 H 1 3.520 0.010 . 2 . . . A 42 CYS HB3 . 17824 1 87 . 1 1 34 34 CYS C C 13 176.756 0.200 . 1 . . . A 42 CYS C . 17824 1 88 . 1 1 34 34 CYS CA C 13 58.800 0.200 . 1 . . . A 42 CYS CA . 17824 1 89 . 1 1 34 34 CYS CB C 13 30.773 0.200 . 1 . . . A 42 CYS CB . 17824 1 90 . 1 1 34 34 CYS N N 15 123.612 0.100 . 1 . . . A 42 CYS N . 17824 1 91 . 1 1 35 35 ALA H H 1 9.493 0.010 . 1 . . . A 43 ALA H . 17824 1 92 . 1 1 35 35 ALA HA H 1 4.165 0.010 . 1 . . . A 43 ALA HA . 17824 1 93 . 1 1 35 35 ALA HB1 H 1 1.489 0.010 . 1 . . . A 43 ALA HB1 . 17824 1 94 . 1 1 35 35 ALA HB2 H 1 1.489 0.010 . 1 . . . A 43 ALA HB2 . 17824 1 95 . 1 1 35 35 ALA HB3 H 1 1.489 0.010 . 1 . . . A 43 ALA HB3 . 17824 1 96 . 1 1 35 35 ALA C C 13 177.706 0.200 . 1 . . . A 43 ALA C . 17824 1 97 . 1 1 35 35 ALA CA C 13 53.643 0.200 . 1 . . . A 43 ALA CA . 17824 1 98 . 1 1 35 35 ALA CB C 13 19.411 0.200 . 1 . . . A 43 ALA CB . 17824 1 99 . 1 1 35 35 ALA N N 15 132.181 0.100 . 1 . . . A 43 ALA N . 17824 1 100 . 1 1 36 36 ILE H H 1 7.956 0.010 . 1 . . . A 44 ILE H . 17824 1 101 . 1 1 36 36 ILE HA H 1 3.796 0.010 . 1 . . . A 44 ILE HA . 17824 1 102 . 1 1 36 36 ILE HB H 1 1.633 0.010 . 1 . . . A 44 ILE HB . 17824 1 103 . 1 1 36 36 ILE HG12 H 1 0.250 0.010 . 2 . . . A 44 ILE HG12 . 17824 1 104 . 1 1 36 36 ILE HG13 H 1 1.090 0.010 . 2 . . . A 44 ILE HG13 . 17824 1 105 . 1 1 36 36 ILE HG21 H 1 0.925 0.010 . 1 . . . A 44 ILE HG21 . 17824 1 106 . 1 1 36 36 ILE HG22 H 1 0.925 0.010 . 1 . . . A 44 ILE HG22 . 17824 1 107 . 1 1 36 36 ILE HG23 H 1 0.925 0.010 . 1 . . . A 44 ILE HG23 . 17824 1 108 . 1 1 36 36 ILE HD11 H 1 -0.128 0.010 . 1 . . . A 44 ILE HD11 . 17824 1 109 . 1 1 36 36 ILE HD12 H 1 -0.128 0.010 . 1 . . . A 44 ILE HD12 . 17824 1 110 . 1 1 36 36 ILE HD13 H 1 -0.128 0.010 . 1 . . . A 44 ILE HD13 . 17824 1 111 . 1 1 36 36 ILE C C 13 176.208 0.200 . 1 . . . A 44 ILE C . 17824 1 112 . 1 1 36 36 ILE CA C 13 64.532 0.200 . 1 . . . A 44 ILE CA . 17824 1 113 . 1 1 36 36 ILE CB C 13 39.092 0.200 . 1 . . . A 44 ILE CB . 17824 1 114 . 1 1 36 36 ILE CG1 C 13 28.199 0.200 . 1 . . . A 44 ILE CG1 . 17824 1 115 . 1 1 36 36 ILE CG2 C 13 16.673 0.200 . 1 . . . A 44 ILE CG2 . 17824 1 116 . 1 1 36 36 ILE CD1 C 13 12.845 0.200 . 1 . . . A 44 ILE CD1 . 17824 1 117 . 1 1 36 36 ILE N N 15 116.079 0.100 . 1 . . . A 44 ILE N . 17824 1 118 . 1 1 37 37 CYS H H 1 7.818 0.010 . 1 . . . A 45 CYS H . 17824 1 119 . 1 1 37 37 CYS HA H 1 5.024 0.010 . 1 . . . A 45 CYS HA . 17824 1 120 . 1 1 37 37 CYS HB2 H 1 3.354 0.010 . 2 . . . A 45 CYS HB2 . 17824 1 121 . 1 1 37 37 CYS HB3 H 1 3.356 0.010 . 2 . . . A 45 CYS HB3 . 17824 1 122 . 1 1 37 37 CYS C C 13 175.747 0.200 . 1 . . . A 45 CYS C . 17824 1 123 . 1 1 37 37 CYS CA C 13 59.181 0.200 . 1 . . . A 45 CYS CA . 17824 1 124 . 1 1 37 37 CYS CB C 13 32.878 0.200 . 1 . . . A 45 CYS CB . 17824 1 125 . 1 1 37 37 CYS N N 15 116.456 0.100 . 1 . . . A 45 CYS N . 17824 1 126 . 1 1 38 38 ARG H H 1 8.511 0.010 . 1 . . . A 46 ARG H . 17824 1 127 . 1 1 38 38 ARG HA H 1 4.005 0.010 . 1 . . . A 46 ARG HA . 17824 1 128 . 1 1 38 38 ARG HB2 H 1 2.093 0.010 . 2 . . . A 46 ARG HB2 . 17824 1 129 . 1 1 38 38 ARG HB3 H 1 2.328 0.010 . 2 . . . A 46 ARG HB3 . 17824 1 130 . 1 1 38 38 ARG HG2 H 1 1.463 0.010 . 2 . . . A 46 ARG HG2 . 17824 1 131 . 1 1 38 38 ARG HG3 H 1 1.524 0.010 . 2 . . . A 46 ARG HG3 . 17824 1 132 . 1 1 38 38 ARG HD3 H 1 3.146 0.010 . 2 . . . A 46 ARG HD3 . 17824 1 133 . 1 1 38 38 ARG C C 13 175.539 0.200 . 1 . . . A 46 ARG C . 17824 1 134 . 1 1 38 38 ARG CA C 13 59.784 0.200 . 1 . . . A 46 ARG CA . 17824 1 135 . 1 1 38 38 ARG CB C 13 26.594 0.200 . 1 . . . A 46 ARG CB . 17824 1 136 . 1 1 38 38 ARG CG C 13 27.692 0.200 . 1 . . . A 46 ARG CG . 17824 1 137 . 1 1 38 38 ARG CD C 13 43.145 0.200 . 1 . . . A 46 ARG CD . 17824 1 138 . 1 1 38 38 ARG N N 15 117.125 0.100 . 1 . . . A 46 ARG N . 17824 1 139 . 1 1 39 39 ASN H H 1 8.720 0.010 . 1 . . . A 47 ASN H . 17824 1 140 . 1 1 39 39 ASN HA H 1 5.012 0.010 . 1 . . . A 47 ASN HA . 17824 1 141 . 1 1 39 39 ASN HB2 H 1 2.920 0.010 . 2 . . . A 47 ASN HB2 . 17824 1 142 . 1 1 39 39 ASN HB3 H 1 3.397 0.010 . 2 . . . A 47 ASN HB3 . 17824 1 143 . 1 1 39 39 ASN C C 13 175.537 0.200 . 1 . . . A 47 ASN C . 17824 1 144 . 1 1 39 39 ASN CA C 13 49.022 0.200 . 1 . . . A 47 ASN CA . 17824 1 145 . 1 1 39 39 ASN CB C 13 39.015 0.200 . 1 . . . A 47 ASN CB . 17824 1 146 . 1 1 39 39 ASN N N 15 121.377 0.100 . 1 . . . A 47 ASN N . 17824 1 147 . 1 1 40 40 HIS H H 1 9.226 0.010 . 1 . . . A 48 HIS H . 17824 1 148 . 1 1 40 40 HIS HA H 1 4.499 0.010 . 1 . . . A 48 HIS HA . 17824 1 149 . 1 1 40 40 HIS HB2 H 1 3.034 0.010 . 2 . . . A 48 HIS HB2 . 17824 1 150 . 1 1 40 40 HIS HB3 H 1 3.152 0.010 . 2 . . . A 48 HIS HB3 . 17824 1 151 . 1 1 40 40 HIS HD2 H 1 7.100 0.010 . 1 . . . A 48 HIS HD2 . 17824 1 152 . 1 1 40 40 HIS HE1 H 1 7.753 0.010 . 1 . . . A 48 HIS HE1 . 17824 1 153 . 1 1 40 40 HIS C C 13 177.722 0.200 . 1 . . . A 48 HIS C . 17824 1 154 . 1 1 40 40 HIS CA C 13 58.872 0.200 . 1 . . . A 48 HIS CA . 17824 1 155 . 1 1 40 40 HIS CB C 13 30.720 0.200 . 1 . . . A 48 HIS CB . 17824 1 156 . 1 1 40 40 HIS CD2 C 13 119.818 0.200 . 1 . . . A 48 HIS CD2 . 17824 1 157 . 1 1 40 40 HIS CE1 C 13 138.206 0.200 . 1 . . . A 48 HIS CE1 . 17824 1 158 . 1 1 40 40 HIS N N 15 122.235 0.100 . 1 . . . A 48 HIS N . 17824 1 159 . 1 1 41 41 ILE H H 1 7.991 0.010 . 1 . . . A 49 ILE H . 17824 1 160 . 1 1 41 41 ILE HA H 1 3.400 0.010 . 1 . . . A 49 ILE HA . 17824 1 161 . 1 1 41 41 ILE HB H 1 1.170 0.010 . 1 . . . A 49 ILE HB . 17824 1 162 . 1 1 41 41 ILE HG12 H 1 0.846 0.010 . 2 . . . A 49 ILE HG12 . 17824 1 163 . 1 1 41 41 ILE HG13 H 1 1.116 0.010 . 2 . . . A 49 ILE HG13 . 17824 1 164 . 1 1 41 41 ILE HG21 H 1 0.587 0.010 . 1 . . . A 49 ILE HG21 . 17824 1 165 . 1 1 41 41 ILE HG22 H 1 0.587 0.010 . 1 . . . A 49 ILE HG22 . 17824 1 166 . 1 1 41 41 ILE HG23 H 1 0.587 0.010 . 1 . . . A 49 ILE HG23 . 17824 1 167 . 1 1 41 41 ILE HD11 H 1 0.204 0.010 . 1 . . . A 49 ILE HD11 . 17824 1 168 . 1 1 41 41 ILE HD12 H 1 0.204 0.010 . 1 . . . A 49 ILE HD12 . 17824 1 169 . 1 1 41 41 ILE HD13 H 1 0.204 0.010 . 1 . . . A 49 ILE HD13 . 17824 1 170 . 1 1 41 41 ILE CA C 13 61.488 0.200 . 1 . . . A 49 ILE CA . 17824 1 171 . 1 1 41 41 ILE CB C 13 38.971 0.200 . 1 . . . A 49 ILE CB . 17824 1 172 . 1 1 41 41 ILE CG1 C 13 27.796 0.200 . 1 . . . A 49 ILE CG1 . 17824 1 173 . 1 1 41 41 ILE CG2 C 13 18.722 0.200 . 1 . . . A 49 ILE CG2 . 17824 1 174 . 1 1 41 41 ILE CD1 C 13 13.119 0.200 . 1 . . . A 49 ILE CD1 . 17824 1 175 . 1 1 41 41 ILE N N 15 126.643 0.100 . 1 . . . A 49 ILE N . 17824 1 176 . 1 1 42 42 MET HA H 1 4.268 0.010 . 1 . . . A 50 MET HA . 17824 1 177 . 1 1 42 42 MET HB2 H 1 2.142 0.010 . 2 . . . A 50 MET HB2 . 17824 1 178 . 1 1 42 42 MET HB3 H 1 2.202 0.010 . 2 . . . A 50 MET HB3 . 17824 1 179 . 1 1 42 42 MET HG2 H 1 1.742 0.010 . 2 . . . A 50 MET HG2 . 17824 1 180 . 1 1 42 42 MET C C 13 177.236 0.200 . 1 . . . A 50 MET C . 17824 1 181 . 1 1 42 42 MET CA C 13 54.795 0.200 . 1 . . . A 50 MET CA . 17824 1 182 . 1 1 42 42 MET CB C 13 31.357 0.200 . 1 . . . A 50 MET CB . 17824 1 183 . 1 1 42 42 MET CG C 13 33.047 0.200 . 1 . . . A 50 MET CG . 17824 1 184 . 1 1 43 43 ASP H H 1 7.854 0.010 . 1 . . . A 51 ASP H . 17824 1 185 . 1 1 43 43 ASP HA H 1 5.013 0.010 . 1 . . . A 51 ASP HA . 17824 1 186 . 1 1 43 43 ASP HB2 H 1 2.811 0.010 . 2 . . . A 51 ASP HB2 . 17824 1 187 . 1 1 43 43 ASP HB3 H 1 3.024 0.010 . 2 . . . A 51 ASP HB3 . 17824 1 188 . 1 1 43 43 ASP C C 13 176.770 0.200 . 1 . . . A 51 ASP C . 17824 1 189 . 1 1 43 43 ASP CA C 13 50.103 0.200 . 1 . . . A 51 ASP CA . 17824 1 190 . 1 1 43 43 ASP CB C 13 43.285 0.200 . 1 . . . A 51 ASP CB . 17824 1 191 . 1 1 43 43 ASP N N 15 121.143 0.100 . 1 . . . A 51 ASP N . 17824 1 192 . 1 1 44 44 LEU H H 1 8.484 0.010 . 1 . . . A 52 LEU H . 17824 1 193 . 1 1 44 44 LEU HA H 1 4.346 0.010 . 1 . . . A 52 LEU HA . 17824 1 194 . 1 1 44 44 LEU HB2 H 1 1.436 0.010 . 2 . . . A 52 LEU HB2 . 17824 1 195 . 1 1 44 44 LEU HB3 H 1 1.576 0.010 . 2 . . . A 52 LEU HB3 . 17824 1 196 . 1 1 44 44 LEU HG H 1 1.844 0.010 . 1 . . . A 52 LEU HG . 17824 1 197 . 1 1 44 44 LEU HD11 H 1 0.864 0.010 . 2 . . . A 52 LEU HD11 . 17824 1 198 . 1 1 44 44 LEU HD12 H 1 0.864 0.010 . 2 . . . A 52 LEU HD12 . 17824 1 199 . 1 1 44 44 LEU HD13 H 1 0.864 0.010 . 2 . . . A 52 LEU HD13 . 17824 1 200 . 1 1 44 44 LEU HD21 H 1 0.965 0.010 . 2 . . . A 52 LEU HD21 . 17824 1 201 . 1 1 44 44 LEU HD22 H 1 0.965 0.010 . 2 . . . A 52 LEU HD22 . 17824 1 202 . 1 1 44 44 LEU HD23 H 1 0.965 0.010 . 2 . . . A 52 LEU HD23 . 17824 1 203 . 1 1 44 44 LEU C C 13 177.049 0.200 . 1 . . . A 52 LEU C . 17824 1 204 . 1 1 44 44 LEU CA C 13 55.431 0.200 . 1 . . . A 52 LEU CA . 17824 1 205 . 1 1 44 44 LEU CB C 13 43.355 0.200 . 1 . . . A 52 LEU CB . 17824 1 206 . 1 1 44 44 LEU CG C 13 26.945 0.200 . 1 . . . A 52 LEU CG . 17824 1 207 . 1 1 44 44 LEU CD1 C 13 25.663 0.200 . 2 . . . A 52 LEU CD1 . 17824 1 208 . 1 1 44 44 LEU CD2 C 13 23.389 0.200 . 2 . . . A 52 LEU CD2 . 17824 1 209 . 1 1 44 44 LEU N N 15 119.501 0.100 . 1 . . . A 52 LEU N . 17824 1 210 . 1 1 45 45 CYS H H 1 8.151 0.010 . 1 . . . A 53 CYS H . 17824 1 211 . 1 1 45 45 CYS HA H 1 3.846 0.010 . 1 . . . A 53 CYS HA . 17824 1 212 . 1 1 45 45 CYS HB2 H 1 2.111 0.010 . 2 . . . A 53 CYS HB2 . 17824 1 213 . 1 1 45 45 CYS HB3 H 1 3.376 0.010 . 2 . . . A 53 CYS HB3 . 17824 1 214 . 1 1 45 45 CYS C C 13 175.247 0.200 . 1 . . . A 53 CYS C . 17824 1 215 . 1 1 45 45 CYS CA C 13 57.831 0.200 . 1 . . . A 53 CYS CA . 17824 1 216 . 1 1 45 45 CYS CB C 13 31.644 0.200 . 1 . . . A 53 CYS CB . 17824 1 217 . 1 1 45 45 CYS N N 15 120.790 0.100 . 1 . . . A 53 CYS N . 17824 1 218 . 1 1 46 46 ILE H H 1 6.626 0.010 . 1 . . . A 54 ILE H . 17824 1 219 . 1 1 46 46 ILE HA H 1 3.935 0.010 . 1 . . . A 54 ILE HA . 17824 1 220 . 1 1 46 46 ILE HB H 1 1.810 0.010 . 1 . . . A 54 ILE HB . 17824 1 221 . 1 1 46 46 ILE HG12 H 1 1.265 0.010 . 2 . . . A 54 ILE HG12 . 17824 1 222 . 1 1 46 46 ILE HG13 H 1 1.557 0.010 . 2 . . . A 54 ILE HG13 . 17824 1 223 . 1 1 46 46 ILE HG21 H 1 1.044 0.010 . 1 . . . A 54 ILE HG21 . 17824 1 224 . 1 1 46 46 ILE HG22 H 1 1.044 0.010 . 1 . . . A 54 ILE HG22 . 17824 1 225 . 1 1 46 46 ILE HG23 H 1 1.044 0.010 . 1 . . . A 54 ILE HG23 . 17824 1 226 . 1 1 46 46 ILE HD11 H 1 0.996 0.010 . 1 . . . A 54 ILE HD11 . 17824 1 227 . 1 1 46 46 ILE HD12 H 1 0.996 0.010 . 1 . . . A 54 ILE HD12 . 17824 1 228 . 1 1 46 46 ILE HD13 H 1 0.996 0.010 . 1 . . . A 54 ILE HD13 . 17824 1 229 . 1 1 46 46 ILE C C 13 176.615 0.200 . 1 . . . A 54 ILE C . 17824 1 230 . 1 1 46 46 ILE CA C 13 63.906 0.200 . 1 . . . A 54 ILE CA . 17824 1 231 . 1 1 46 46 ILE CB C 13 39.034 0.200 . 1 . . . A 54 ILE CB . 17824 1 232 . 1 1 46 46 ILE CG1 C 13 27.641 0.200 . 1 . . . A 54 ILE CG1 . 17824 1 233 . 1 1 46 46 ILE CG2 C 13 18.303 0.200 . 1 . . . A 54 ILE CG2 . 17824 1 234 . 1 1 46 46 ILE CD1 C 13 14.129 0.200 . 1 . . . A 54 ILE CD1 . 17824 1 235 . 1 1 46 46 ILE N N 15 116.790 0.100 . 1 . . . A 54 ILE N . 17824 1 236 . 1 1 47 47 GLU H H 1 7.642 0.010 . 1 . . . A 55 GLU H . 17824 1 237 . 1 1 47 47 GLU HA H 1 4.154 0.010 . 1 . . . A 55 GLU HA . 17824 1 238 . 1 1 47 47 GLU HB2 H 1 1.969 0.010 . 2 . . . A 55 GLU HB2 . 17824 1 239 . 1 1 47 47 GLU HB3 H 1 2.033 0.010 . 2 . . . A 55 GLU HB3 . 17824 1 240 . 1 1 47 47 GLU HG2 H 1 2.143 0.010 . 2 . . . A 55 GLU HG2 . 17824 1 241 . 1 1 47 47 GLU HG3 H 1 2.257 0.010 . 2 . . . A 55 GLU HG3 . 17824 1 242 . 1 1 47 47 GLU C C 13 179.075 0.200 . 1 . . . A 55 GLU C . 17824 1 243 . 1 1 47 47 GLU CA C 13 59.781 0.200 . 1 . . . A 55 GLU CA . 17824 1 244 . 1 1 47 47 GLU CB C 13 30.464 0.200 . 1 . . . A 55 GLU CB . 17824 1 245 . 1 1 47 47 GLU CG C 13 36.835 0.200 . 1 . . . A 55 GLU CG . 17824 1 246 . 1 1 47 47 GLU N N 15 123.451 0.100 . 1 . . . A 55 GLU N . 17824 1 247 . 1 1 48 48 CYS H H 1 8.676 0.010 . 1 . . . A 56 CYS H . 17824 1 248 . 1 1 48 48 CYS HA H 1 3.988 0.010 . 1 . . . A 56 CYS HA . 17824 1 249 . 1 1 48 48 CYS HB2 H 1 2.923 0.010 . 2 . . . A 56 CYS HB2 . 17824 1 250 . 1 1 48 48 CYS HB3 H 1 2.973 0.010 . 2 . . . A 56 CYS HB3 . 17824 1 251 . 1 1 48 48 CYS C C 13 178.290 0.200 . 1 . . . A 56 CYS C . 17824 1 252 . 1 1 48 48 CYS CA C 13 64.978 0.200 . 1 . . . A 56 CYS CA . 17824 1 253 . 1 1 48 48 CYS CB C 13 29.652 0.200 . 1 . . . A 56 CYS CB . 17824 1 254 . 1 1 48 48 CYS N N 15 124.445 0.100 . 1 . . . A 56 CYS N . 17824 1 255 . 1 1 49 49 GLN H H 1 8.419 0.010 . 1 . . . A 57 GLN H . 17824 1 256 . 1 1 49 49 GLN HA H 1 3.892 0.010 . 1 . . . A 57 GLN HA . 17824 1 257 . 1 1 49 49 GLN HB2 H 1 1.938 0.010 . 2 . . . A 57 GLN HB2 . 17824 1 258 . 1 1 49 49 GLN HB3 H 1 2.022 0.010 . 2 . . . A 57 GLN HB3 . 17824 1 259 . 1 1 49 49 GLN HG2 H 1 2.254 0.010 . 2 . . . A 57 GLN HG2 . 17824 1 260 . 1 1 49 49 GLN HG3 H 1 2.368 0.010 . 2 . . . A 57 GLN HG3 . 17824 1 261 . 1 1 49 49 GLN C C 13 177.428 0.200 . 1 . . . A 57 GLN C . 17824 1 262 . 1 1 49 49 GLN CA C 13 58.872 0.200 . 1 . . . A 57 GLN CA . 17824 1 263 . 1 1 49 49 GLN CB C 13 28.828 0.200 . 1 . . . A 57 GLN CB . 17824 1 264 . 1 1 49 49 GLN CG C 13 34.024 0.200 . 1 . . . A 57 GLN CG . 17824 1 265 . 1 1 49 49 GLN N N 15 117.736 0.100 . 1 . . . A 57 GLN N . 17824 1 266 . 1 1 50 50 ALA H H 1 7.335 0.010 . 1 . . . A 58 ALA H . 17824 1 267 . 1 1 50 50 ALA HA H 1 4.277 0.010 . 1 . . . A 58 ALA HA . 17824 1 268 . 1 1 50 50 ALA HB1 H 1 1.487 0.010 . 1 . . . A 58 ALA HB1 . 17824 1 269 . 1 1 50 50 ALA HB2 H 1 1.487 0.010 . 1 . . . A 58 ALA HB2 . 17824 1 270 . 1 1 50 50 ALA HB3 H 1 1.487 0.010 . 1 . . . A 58 ALA HB3 . 17824 1 271 . 1 1 50 50 ALA C C 13 178.087 0.200 . 1 . . . A 58 ALA C . 17824 1 272 . 1 1 50 50 ALA CA C 13 53.522 0.200 . 1 . . . A 58 ALA CA . 17824 1 273 . 1 1 50 50 ALA CB C 13 19.017 0.200 . 1 . . . A 58 ALA CB . 17824 1 274 . 1 1 50 50 ALA N N 15 119.578 0.100 . 1 . . . A 58 ALA N . 17824 1 275 . 1 1 51 51 ASN H H 1 7.617 0.010 . 1 . . . A 59 ASN H . 17824 1 276 . 1 1 51 51 ASN HA H 1 4.818 0.010 . 1 . . . A 59 ASN HA . 17824 1 277 . 1 1 51 51 ASN HB2 H 1 2.710 0.010 . 2 . . . A 59 ASN HB2 . 17824 1 278 . 1 1 51 51 ASN HB3 H 1 2.917 0.010 . 2 . . . A 59 ASN HB3 . 17824 1 279 . 1 1 51 51 ASN HD21 H 1 7.634 0.010 . 2 . . . A 59 ASN HD21 . 17824 1 280 . 1 1 51 51 ASN HD22 H 1 6.916 0.010 . 2 . . . A 59 ASN HD22 . 17824 1 281 . 1 1 51 51 ASN C C 13 175.372 0.200 . 1 . . . A 59 ASN C . 17824 1 282 . 1 1 51 51 ASN CA C 13 52.658 0.200 . 1 . . . A 59 ASN CA . 17824 1 283 . 1 1 51 51 ASN CB C 13 39.109 0.200 . 1 . . . A 59 ASN CB . 17824 1 284 . 1 1 51 51 ASN N N 15 116.209 0.100 . 1 . . . A 59 ASN N . 17824 1 285 . 1 1 51 51 ASN ND2 N 15 113.293 0.100 . 1 . . . A 59 ASN ND2 . 17824 1 286 . 1 1 52 52 GLN H H 1 8.116 0.010 . 1 . . . A 60 GLN H . 17824 1 287 . 1 1 52 52 GLN HA H 1 4.212 0.010 . 1 . . . A 60 GLN HA . 17824 1 288 . 1 1 52 52 GLN HB2 H 1 2.087 0.010 . 2 . . . A 60 GLN HB2 . 17824 1 289 . 1 1 52 52 GLN HB3 H 1 2.200 0.010 . 2 . . . A 60 GLN HB3 . 17824 1 290 . 1 1 52 52 GLN HG2 H 1 2.396 0.010 . 2 . . . A 60 GLN HG2 . 17824 1 291 . 1 1 52 52 GLN HG3 H 1 2.422 0.010 . 2 . . . A 60 GLN HG3 . 17824 1 292 . 1 1 52 52 GLN C C 13 176.218 0.200 . 1 . . . A 60 GLN C . 17824 1 293 . 1 1 52 52 GLN CA C 13 57.310 0.200 . 1 . . . A 60 GLN CA . 17824 1 294 . 1 1 52 52 GLN CB C 13 28.650 0.200 . 1 . . . A 60 GLN CB . 17824 1 295 . 1 1 52 52 GLN CG C 13 33.954 0.200 . 1 . . . A 60 GLN CG . 17824 1 296 . 1 1 52 52 GLN N N 15 120.078 0.100 . 1 . . . A 60 GLN N . 17824 1 297 . 1 1 53 53 ALA H H 1 8.345 0.010 . 1 . . . A 61 ALA H . 17824 1 298 . 1 1 53 53 ALA HA H 1 4.318 0.010 . 1 . . . A 61 ALA HA . 17824 1 299 . 1 1 53 53 ALA HB1 H 1 1.438 0.010 . 1 . . . A 61 ALA HB1 . 17824 1 300 . 1 1 53 53 ALA HB2 H 1 1.438 0.010 . 1 . . . A 61 ALA HB2 . 17824 1 301 . 1 1 53 53 ALA HB3 H 1 1.438 0.010 . 1 . . . A 61 ALA HB3 . 17824 1 302 . 1 1 53 53 ALA C C 13 177.964 0.200 . 1 . . . A 61 ALA C . 17824 1 303 . 1 1 53 53 ALA CA C 13 53.440 0.200 . 1 . . . A 61 ALA CA . 17824 1 304 . 1 1 53 53 ALA CB C 13 18.652 0.200 . 1 . . . A 61 ALA CB . 17824 1 305 . 1 1 53 53 ALA N N 15 122.298 0.100 . 1 . . . A 61 ALA N . 17824 1 306 . 1 1 54 54 SER H H 1 8.011 0.010 . 1 . . . A 62 SER H . 17824 1 307 . 1 1 54 54 SER HA H 1 4.454 0.010 . 1 . . . A 62 SER HA . 17824 1 308 . 1 1 54 54 SER C C 13 174.747 0.200 . 1 . . . A 62 SER C . 17824 1 309 . 1 1 54 54 SER CA C 13 58.197 0.200 . 1 . . . A 62 SER CA . 17824 1 310 . 1 1 54 54 SER CB C 13 63.906 0.200 . 1 . . . A 62 SER CB . 17824 1 311 . 1 1 54 54 SER N N 15 113.232 0.100 . 1 . . . A 62 SER N . 17824 1 312 . 1 1 55 55 ALA H H 1 8.323 0.010 . 1 . . . A 63 ALA H . 17824 1 313 . 1 1 55 55 ALA HA H 1 4.183 0.010 . 1 . . . A 63 ALA HA . 17824 1 314 . 1 1 55 55 ALA HB1 H 1 1.181 0.010 . 1 . . . A 63 ALA HB1 . 17824 1 315 . 1 1 55 55 ALA HB2 H 1 1.181 0.010 . 1 . . . A 63 ALA HB2 . 17824 1 316 . 1 1 55 55 ALA HB3 H 1 1.181 0.010 . 1 . . . A 63 ALA HB3 . 17824 1 317 . 1 1 55 55 ALA C C 13 178.091 0.200 . 1 . . . A 63 ALA C . 17824 1 318 . 1 1 55 55 ALA CA C 13 53.006 0.200 . 1 . . . A 63 ALA CA . 17824 1 319 . 1 1 55 55 ALA CB C 13 18.756 0.200 . 1 . . . A 63 ALA CB . 17824 1 320 . 1 1 55 55 ALA N N 15 125.573 0.100 . 1 . . . A 63 ALA N . 17824 1 321 . 1 1 56 56 THR H H 1 8.071 0.010 . 1 . . . A 64 THR H . 17824 1 322 . 1 1 56 56 THR HA H 1 4.495 0.010 . 1 . . . A 64 THR HA . 17824 1 323 . 1 1 56 56 THR HB H 1 4.379 0.010 . 1 . . . A 64 THR HB . 17824 1 324 . 1 1 56 56 THR HG21 H 1 1.240 0.010 . 1 . . . A 64 THR HG21 . 17824 1 325 . 1 1 56 56 THR HG22 H 1 1.240 0.010 . 1 . . . A 64 THR HG22 . 17824 1 326 . 1 1 56 56 THR HG23 H 1 1.240 0.010 . 1 . . . A 64 THR HG23 . 17824 1 327 . 1 1 56 56 THR C C 13 175.346 0.200 . 1 . . . A 64 THR C . 17824 1 328 . 1 1 56 56 THR CA C 13 61.903 0.200 . 1 . . . A 64 THR CA . 17824 1 329 . 1 1 56 56 THR CB C 13 69.903 0.200 . 1 . . . A 64 THR CB . 17824 1 330 . 1 1 56 56 THR CG2 C 13 21.789 0.200 . 1 . . . A 64 THR CG2 . 17824 1 331 . 1 1 56 56 THR N N 15 111.006 0.100 . 1 . . . A 64 THR N . 17824 1 332 . 1 1 57 57 SER H H 1 8.328 0.010 . 1 . . . A 65 SER H . 17824 1 333 . 1 1 57 57 SER HA H 1 4.524 0.010 . 1 . . . A 65 SER HA . 17824 1 334 . 1 1 57 57 SER HB2 H 1 3.882 0.010 . 2 . . . A 65 SER HB2 . 17824 1 335 . 1 1 57 57 SER HB3 H 1 3.964 0.010 . 2 . . . A 65 SER HB3 . 17824 1 336 . 1 1 57 57 SER C C 13 175.131 0.200 . 1 . . . A 65 SER C . 17824 1 337 . 1 1 57 57 SER CA C 13 59.795 0.200 . 1 . . . A 65 SER CA . 17824 1 338 . 1 1 57 57 SER CB C 13 63.833 0.200 . 1 . . . A 65 SER CB . 17824 1 339 . 1 1 57 57 SER N N 15 118.037 0.100 . 1 . . . A 65 SER N . 17824 1 340 . 1 1 58 58 GLU H H 1 8.368 0.010 . 1 . . . A 66 GLU H . 17824 1 341 . 1 1 58 58 GLU HA H 1 4.314 0.010 . 1 . . . A 66 GLU HA . 17824 1 342 . 1 1 58 58 GLU C C 13 176.394 0.200 . 1 . . . A 66 GLU C . 17824 1 343 . 1 1 58 58 GLU CA C 13 56.995 0.200 . 1 . . . A 66 GLU CA . 17824 1 344 . 1 1 58 58 GLU CB C 13 30.310 0.200 . 1 . . . A 66 GLU CB . 17824 1 345 . 1 1 58 58 GLU CG C 13 36.459 0.200 . 1 . . . A 66 GLU CG . 17824 1 346 . 1 1 58 58 GLU N N 15 121.505 0.100 . 1 . . . A 66 GLU N . 17824 1 347 . 1 1 59 59 GLU H H 1 8.074 0.010 . 1 . . . A 67 GLU H . 17824 1 348 . 1 1 59 59 GLU HA H 1 4.291 0.010 . 1 . . . A 67 GLU HA . 17824 1 349 . 1 1 59 59 GLU C C 13 175.079 0.200 . 1 . . . A 67 GLU C . 17824 1 350 . 1 1 59 59 GLU CA C 13 56.480 0.200 . 1 . . . A 67 GLU CA . 17824 1 351 . 1 1 59 59 GLU CB C 13 29.931 0.200 . 1 . . . A 67 GLU CB . 17824 1 352 . 1 1 59 59 GLU CG C 13 36.579 0.200 . 1 . . . A 67 GLU CG . 17824 1 353 . 1 1 59 59 GLU N N 15 119.409 0.100 . 1 . . . A 67 GLU N . 17824 1 354 . 1 1 60 60 CYS H H 1 8.340 0.010 . 1 . . . A 68 CYS H . 17824 1 355 . 1 1 60 60 CYS HA H 1 4.288 0.010 . 1 . . . A 68 CYS HA . 17824 1 356 . 1 1 60 60 CYS HB2 H 1 3.211 0.010 . 2 . . . A 68 CYS HB2 . 17824 1 357 . 1 1 60 60 CYS HB3 H 1 3.310 0.010 . 2 . . . A 68 CYS HB3 . 17824 1 358 . 1 1 60 60 CYS C C 13 174.423 0.200 . 1 . . . A 68 CYS C . 17824 1 359 . 1 1 60 60 CYS CA C 13 59.809 0.200 . 1 . . . A 68 CYS CA . 17824 1 360 . 1 1 60 60 CYS CB C 13 28.670 0.200 . 1 . . . A 68 CYS CB . 17824 1 361 . 1 1 60 60 CYS N N 15 126.937 0.100 . 1 . . . A 68 CYS N . 17824 1 362 . 1 1 61 61 THR H H 1 7.497 0.010 . 1 . . . A 69 THR H . 17824 1 363 . 1 1 61 61 THR HA H 1 4.891 0.010 . 1 . . . A 69 THR HA . 17824 1 364 . 1 1 61 61 THR HB H 1 4.399 0.010 . 1 . . . A 69 THR HB . 17824 1 365 . 1 1 61 61 THR HG21 H 1 1.145 0.010 . 1 . . . A 69 THR HG21 . 17824 1 366 . 1 1 61 61 THR HG22 H 1 1.145 0.010 . 1 . . . A 69 THR HG22 . 17824 1 367 . 1 1 61 61 THR HG23 H 1 1.145 0.010 . 1 . . . A 69 THR HG23 . 17824 1 368 . 1 1 61 61 THR C C 13 175.561 0.200 . 1 . . . A 69 THR C . 17824 1 369 . 1 1 61 61 THR CA C 13 60.817 0.200 . 1 . . . A 69 THR CA . 17824 1 370 . 1 1 61 61 THR CB C 13 71.654 0.200 . 1 . . . A 69 THR CB . 17824 1 371 . 1 1 61 61 THR CG2 C 13 21.457 0.200 . 1 . . . A 69 THR CG2 . 17824 1 372 . 1 1 61 61 THR N N 15 116.442 0.100 . 1 . . . A 69 THR N . 17824 1 373 . 1 1 62 62 VAL H H 1 8.862 0.010 . 1 . . . A 70 VAL H . 17824 1 374 . 1 1 62 62 VAL HA H 1 4.335 0.010 . 1 . . . A 70 VAL HA . 17824 1 375 . 1 1 62 62 VAL HB H 1 1.897 0.010 . 1 . . . A 70 VAL HB . 17824 1 376 . 1 1 62 62 VAL HG11 H 1 0.915 0.010 . 2 . . . A 70 VAL HG11 . 17824 1 377 . 1 1 62 62 VAL HG12 H 1 0.915 0.010 . 2 . . . A 70 VAL HG12 . 17824 1 378 . 1 1 62 62 VAL HG13 H 1 0.915 0.010 . 2 . . . A 70 VAL HG13 . 17824 1 379 . 1 1 62 62 VAL HG21 H 1 0.387 0.010 . 2 . . . A 70 VAL HG21 . 17824 1 380 . 1 1 62 62 VAL HG22 H 1 0.387 0.010 . 2 . . . A 70 VAL HG22 . 17824 1 381 . 1 1 62 62 VAL HG23 H 1 0.387 0.010 . 2 . . . A 70 VAL HG23 . 17824 1 382 . 1 1 62 62 VAL C C 13 174.368 0.200 . 1 . . . A 70 VAL C . 17824 1 383 . 1 1 62 62 VAL CA C 13 62.942 0.200 . 1 . . . A 70 VAL CA . 17824 1 384 . 1 1 62 62 VAL CB C 13 33.897 0.200 . 1 . . . A 70 VAL CB . 17824 1 385 . 1 1 62 62 VAL CG1 C 13 23.399 0.200 . 2 . . . A 70 VAL CG1 . 17824 1 386 . 1 1 62 62 VAL CG2 C 13 21.468 0.200 . 2 . . . A 70 VAL CG2 . 17824 1 387 . 1 1 62 62 VAL N N 15 123.637 0.100 . 1 . . . A 70 VAL N . 17824 1 388 . 1 1 63 63 ALA H H 1 9.247 0.010 . 1 . . . A 71 ALA H . 17824 1 389 . 1 1 63 63 ALA HA H 1 5.286 0.010 . 1 . . . A 71 ALA HA . 17824 1 390 . 1 1 63 63 ALA HB1 H 1 1.904 0.010 . 1 . . . A 71 ALA HB1 . 17824 1 391 . 1 1 63 63 ALA HB2 H 1 1.904 0.010 . 1 . . . A 71 ALA HB2 . 17824 1 392 . 1 1 63 63 ALA HB3 H 1 1.904 0.010 . 1 . . . A 71 ALA HB3 . 17824 1 393 . 1 1 63 63 ALA C C 13 174.520 0.200 . 1 . . . A 71 ALA C . 17824 1 394 . 1 1 63 63 ALA CA C 13 50.772 0.200 . 1 . . . A 71 ALA CA . 17824 1 395 . 1 1 63 63 ALA CB C 13 23.975 0.200 . 1 . . . A 71 ALA CB . 17824 1 396 . 1 1 63 63 ALA N N 15 128.540 0.100 . 1 . . . A 71 ALA N . 17824 1 397 . 1 1 64 64 TRP H H 1 9.065 0.010 . 1 . . . A 72 TRP H . 17824 1 398 . 1 1 64 64 TRP HA H 1 5.420 0.010 . 1 . . . A 72 TRP HA . 17824 1 399 . 1 1 64 64 TRP HB2 H 1 3.057 0.010 . 2 . . . A 72 TRP HB2 . 17824 1 400 . 1 1 64 64 TRP HB3 H 1 3.212 0.010 . 2 . . . A 72 TRP HB3 . 17824 1 401 . 1 1 64 64 TRP HD1 H 1 7.117 0.010 . 1 . . . A 72 TRP HD1 . 17824 1 402 . 1 1 64 64 TRP HE1 H 1 9.983 0.010 . 1 . . . A 72 TRP HE1 . 17824 1 403 . 1 1 64 64 TRP HE3 H 1 7.335 0.010 . 1 . . . A 72 TRP HE3 . 17824 1 404 . 1 1 64 64 TRP HZ2 H 1 7.245 0.010 . 1 . . . A 72 TRP HZ2 . 17824 1 405 . 1 1 64 64 TRP HZ3 H 1 6.967 0.010 . 1 . . . A 72 TRP HZ3 . 17824 1 406 . 1 1 64 64 TRP HH2 H 1 7.098 0.010 . 1 . . . A 72 TRP HH2 . 17824 1 407 . 1 1 64 64 TRP C C 13 177.182 0.200 . 1 . . . A 72 TRP C . 17824 1 408 . 1 1 64 64 TRP CA C 13 56.763 0.200 . 1 . . . A 72 TRP CA . 17824 1 409 . 1 1 64 64 TRP CB C 13 32.630 0.200 . 1 . . . A 72 TRP CB . 17824 1 410 . 1 1 64 64 TRP CD1 C 13 126.471 0.200 . 1 . . . A 72 TRP CD1 . 17824 1 411 . 1 1 64 64 TRP CE3 C 13 120.429 0.200 . 1 . . . A 72 TRP CE3 . 17824 1 412 . 1 1 64 64 TRP CZ2 C 13 114.349 0.200 . 1 . . . A 72 TRP CZ2 . 17824 1 413 . 1 1 64 64 TRP CZ3 C 13 122.410 0.200 . 1 . . . A 72 TRP CZ3 . 17824 1 414 . 1 1 64 64 TRP CH2 C 13 122.111 0.200 . 1 . . . A 72 TRP CH2 . 17824 1 415 . 1 1 64 64 TRP N N 15 120.167 0.100 . 1 . . . A 72 TRP N . 17824 1 416 . 1 1 64 64 TRP NE1 N 15 129.324 0.100 . 1 . . . A 72 TRP NE1 . 17824 1 417 . 1 1 65 65 GLY H H 1 9.128 0.010 . 1 . . . A 73 GLY H . 17824 1 418 . 1 1 65 65 GLY HA2 H 1 2.985 0.010 . 2 . . . A 73 GLY HA2 . 17824 1 419 . 1 1 65 65 GLY HA3 H 1 4.306 0.010 . 2 . . . A 73 GLY HA3 . 17824 1 420 . 1 1 65 65 GLY C C 13 177.914 0.200 . 1 . . . A 73 GLY C . 17824 1 421 . 1 1 65 65 GLY CA C 13 44.167 0.200 . 1 . . . A 73 GLY CA . 17824 1 422 . 1 1 65 65 GLY N N 15 110.755 0.100 . 1 . . . A 73 GLY N . 17824 1 423 . 1 1 66 66 VAL H H 1 8.299 0.010 . 1 . . . A 74 VAL H . 17824 1 424 . 1 1 66 66 VAL HA H 1 3.836 0.010 . 1 . . . A 74 VAL HA . 17824 1 425 . 1 1 66 66 VAL HB H 1 2.032 0.010 . 1 . . . A 74 VAL HB . 17824 1 426 . 1 1 66 66 VAL HG11 H 1 0.844 0.010 . 2 . . . A 74 VAL HG11 . 17824 1 427 . 1 1 66 66 VAL HG12 H 1 0.844 0.010 . 2 . . . A 74 VAL HG12 . 17824 1 428 . 1 1 66 66 VAL HG13 H 1 0.844 0.010 . 2 . . . A 74 VAL HG13 . 17824 1 429 . 1 1 66 66 VAL C C 13 176.014 0.200 . 1 . . . A 74 VAL C . 17824 1 430 . 1 1 66 66 VAL CA C 13 64.993 0.200 . 1 . . . A 74 VAL CA . 17824 1 431 . 1 1 66 66 VAL CB C 13 31.720 0.200 . 1 . . . A 74 VAL CB . 17824 1 432 . 1 1 66 66 VAL CG1 C 13 21.434 0.200 . 2 . . . A 74 VAL CG1 . 17824 1 433 . 1 1 66 66 VAL CG2 C 13 21.007 0.200 . 2 . . . A 74 VAL CG2 . 17824 1 434 . 1 1 66 66 VAL N N 15 122.747 0.100 . 1 . . . A 74 VAL N . 17824 1 435 . 1 1 67 67 CYS H H 1 7.567 0.010 . 1 . . . A 75 CYS H . 17824 1 436 . 1 1 67 67 CYS HA H 1 4.295 0.010 . 1 . . . A 75 CYS HA . 17824 1 437 . 1 1 67 67 CYS HB2 H 1 2.743 0.010 . 2 . . . A 75 CYS HB2 . 17824 1 438 . 1 1 67 67 CYS HB3 H 1 3.193 0.010 . 2 . . . A 75 CYS HB3 . 17824 1 439 . 1 1 67 67 CYS C C 13 174.359 0.200 . 1 . . . A 75 CYS C . 17824 1 440 . 1 1 67 67 CYS CA C 13 58.217 0.200 . 1 . . . A 75 CYS CA . 17824 1 441 . 1 1 67 67 CYS CB C 13 29.701 0.200 . 1 . . . A 75 CYS CB . 17824 1 442 . 1 1 67 67 CYS N N 15 116.720 0.100 . 1 . . . A 75 CYS N . 17824 1 443 . 1 1 68 68 ASN H H 1 8.060 0.010 . 1 . . . A 76 ASN H . 17824 1 444 . 1 1 68 68 ASN HA H 1 4.434 0.010 . 1 . . . A 76 ASN HA . 17824 1 445 . 1 1 68 68 ASN HB2 H 1 2.972 0.010 . 2 . . . A 76 ASN HB2 . 17824 1 446 . 1 1 68 68 ASN HB3 H 1 3.038 0.010 . 2 . . . A 76 ASN HB3 . 17824 1 447 . 1 1 68 68 ASN C C 13 173.726 0.200 . 1 . . . A 76 ASN C . 17824 1 448 . 1 1 68 68 ASN CA C 13 55.652 0.200 . 1 . . . A 76 ASN CA . 17824 1 449 . 1 1 68 68 ASN CB C 13 36.948 0.200 . 1 . . . A 76 ASN CB . 17824 1 450 . 1 1 68 68 ASN N N 15 114.522 0.100 . 1 . . . A 76 ASN N . 17824 1 451 . 1 1 69 69 HIS H H 1 7.797 0.010 . 1 . . . A 77 HIS H . 17824 1 452 . 1 1 69 69 HIS HA H 1 4.717 0.010 . 1 . . . A 77 HIS HA . 17824 1 453 . 1 1 69 69 HIS HB2 H 1 2.701 0.010 . 2 . . . A 77 HIS HB2 . 17824 1 454 . 1 1 69 69 HIS HB3 H 1 3.204 0.010 . 2 . . . A 77 HIS HB3 . 17824 1 455 . 1 1 69 69 HIS HD2 H 1 7.204 0.010 . 1 . . . A 77 HIS HD2 . 17824 1 456 . 1 1 69 69 HIS HE1 H 1 7.992 0.010 . 1 . . . A 77 HIS HE1 . 17824 1 457 . 1 1 69 69 HIS C C 13 172.650 0.200 . 1 . . . A 77 HIS C . 17824 1 458 . 1 1 69 69 HIS CA C 13 57.826 0.200 . 1 . . . A 77 HIS CA . 17824 1 459 . 1 1 69 69 HIS CB C 13 32.889 0.200 . 1 . . . A 77 HIS CB . 17824 1 460 . 1 1 69 69 HIS CD2 C 13 118.577 0.200 . 1 . . . A 77 HIS CD2 . 17824 1 461 . 1 1 69 69 HIS CE1 C 13 137.891 0.200 . 1 . . . A 77 HIS CE1 . 17824 1 462 . 1 1 69 69 HIS N N 15 117.754 0.100 . 1 . . . A 77 HIS N . 17824 1 463 . 1 1 70 70 ALA H H 1 7.811 0.010 . 1 . . . A 78 ALA H . 17824 1 464 . 1 1 70 70 ALA HA H 1 4.949 0.010 . 1 . . . A 78 ALA HA . 17824 1 465 . 1 1 70 70 ALA HB1 H 1 -0.235 0.010 . 1 . . . A 78 ALA HB1 . 17824 1 466 . 1 1 70 70 ALA HB2 H 1 -0.235 0.010 . 1 . . . A 78 ALA HB2 . 17824 1 467 . 1 1 70 70 ALA HB3 H 1 -0.235 0.010 . 1 . . . A 78 ALA HB3 . 17824 1 468 . 1 1 70 70 ALA C C 13 174.873 0.200 . 1 . . . A 78 ALA C . 17824 1 469 . 1 1 70 70 ALA CA C 13 49.529 0.200 . 1 . . . A 78 ALA CA . 17824 1 470 . 1 1 70 70 ALA CB C 13 20.077 0.200 . 1 . . . A 78 ALA CB . 17824 1 471 . 1 1 70 70 ALA N N 15 122.889 0.100 . 1 . . . A 78 ALA N . 17824 1 472 . 1 1 71 71 PHE H H 1 8.377 0.010 . 1 . . . A 79 PHE H . 17824 1 473 . 1 1 71 71 PHE HA H 1 4.699 0.010 . 1 . . . A 79 PHE HA . 17824 1 474 . 1 1 71 71 PHE HB2 H 1 2.044 0.010 . 2 . . . A 79 PHE HB2 . 17824 1 475 . 1 1 71 71 PHE HB3 H 1 3.451 0.010 . 2 . . . A 79 PHE HB3 . 17824 1 476 . 1 1 71 71 PHE HD1 H 1 7.117 0.010 . 3 . . . A 79 PHE HD1 . 17824 1 477 . 1 1 71 71 PHE HD2 H 1 7.117 0.010 . 3 . . . A 79 PHE HD2 . 17824 1 478 . 1 1 71 71 PHE HE1 H 1 6.935 0.010 . 3 . . . A 79 PHE HE1 . 17824 1 479 . 1 1 71 71 PHE HE2 H 1 6.935 0.010 . 3 . . . A 79 PHE HE2 . 17824 1 480 . 1 1 71 71 PHE C C 13 176.138 0.200 . 1 . . . A 79 PHE C . 17824 1 481 . 1 1 71 71 PHE CA C 13 55.349 0.200 . 1 . . . A 79 PHE CA . 17824 1 482 . 1 1 71 71 PHE CB C 13 45.586 0.200 . 1 . . . A 79 PHE CB . 17824 1 483 . 1 1 71 71 PHE CD1 C 13 132.401 0.200 . 3 . . . A 79 PHE CD1 . 17824 1 484 . 1 1 71 71 PHE CD2 C 13 132.401 0.200 . 3 . . . A 79 PHE CD2 . 17824 1 485 . 1 1 71 71 PHE CE1 C 13 129.215 0.200 . 3 . . . A 79 PHE CE1 . 17824 1 486 . 1 1 71 71 PHE CE2 C 13 129.215 0.200 . 3 . . . A 79 PHE CE2 . 17824 1 487 . 1 1 71 71 PHE N N 15 113.618 0.100 . 1 . . . A 79 PHE N . 17824 1 488 . 1 1 72 72 HIS H H 1 8.429 0.010 . 1 . . . A 80 HIS H . 17824 1 489 . 1 1 72 72 HIS HA H 1 4.829 0.010 . 1 . . . A 80 HIS HA . 17824 1 490 . 1 1 72 72 HIS HB2 H 1 3.991 0.010 . 2 . . . A 80 HIS HB2 . 17824 1 491 . 1 1 72 72 HIS HB3 H 1 4.258 0.010 . 2 . . . A 80 HIS HB3 . 17824 1 492 . 1 1 72 72 HIS HD2 H 1 7.332 0.010 . 1 . . . A 80 HIS HD2 . 17824 1 493 . 1 1 72 72 HIS HE1 H 1 7.681 0.010 . 1 . . . A 80 HIS HE1 . 17824 1 494 . 1 1 72 72 HIS C C 13 177.268 0.200 . 1 . . . A 80 HIS C . 17824 1 495 . 1 1 72 72 HIS CA C 13 60.949 0.200 . 1 . . . A 80 HIS CA . 17824 1 496 . 1 1 72 72 HIS CB C 13 29.735 0.200 . 1 . . . A 80 HIS CB . 17824 1 497 . 1 1 72 72 HIS CD2 C 13 119.576 0.200 . 1 . . . A 80 HIS CD2 . 17824 1 498 . 1 1 72 72 HIS CE1 C 13 138.920 0.200 . 1 . . . A 80 HIS CE1 . 17824 1 499 . 1 1 72 72 HIS N N 15 118.823 0.100 . 1 . . . A 80 HIS N . 17824 1 500 . 1 1 73 73 PHE H H 1 9.881 0.010 . 1 . . . A 81 PHE H . 17824 1 501 . 1 1 73 73 PHE HA H 1 4.339 0.010 . 1 . . . A 81 PHE HA . 17824 1 502 . 1 1 73 73 PHE HB2 H 1 2.949 0.010 . 2 . . . A 81 PHE HB2 . 17824 1 503 . 1 1 73 73 PHE HB3 H 1 3.138 0.010 . 2 . . . A 81 PHE HB3 . 17824 1 504 . 1 1 73 73 PHE HD1 H 1 7.130 0.010 . 3 . . . A 81 PHE HD1 . 17824 1 505 . 1 1 73 73 PHE HD2 H 1 7.130 0.010 . 3 . . . A 81 PHE HD2 . 17824 1 506 . 1 1 73 73 PHE C C 13 178.911 0.200 . 1 . . . A 81 PHE C . 17824 1 507 . 1 1 73 73 PHE CA C 13 61.838 0.200 . 1 . . . A 81 PHE CA . 17824 1 508 . 1 1 73 73 PHE CB C 13 39.056 0.200 . 1 . . . A 81 PHE CB . 17824 1 509 . 1 1 73 73 PHE CD1 C 13 131.010 0.200 . 3 . . . A 81 PHE CD1 . 17824 1 510 . 1 1 73 73 PHE CD2 C 13 131.010 0.200 . 3 . . . A 81 PHE CD2 . 17824 1 511 . 1 1 73 73 PHE N N 15 129.040 0.100 . 1 . . . A 81 PHE N . 17824 1 512 . 1 1 74 74 HIS H H 1 10.457 0.010 . 1 . . . A 82 HIS H . 17824 1 513 . 1 1 74 74 HIS HA H 1 4.286 0.010 . 1 . . . A 82 HIS HA . 17824 1 514 . 1 1 74 74 HIS HB2 H 1 3.346 0.010 . 2 . . . A 82 HIS HB2 . 17824 1 515 . 1 1 74 74 HIS HB3 H 1 3.721 0.010 . 2 . . . A 82 HIS HB3 . 17824 1 516 . 1 1 74 74 HIS HD2 H 1 7.318 0.010 . 1 . . . A 82 HIS HD2 . 17824 1 517 . 1 1 74 74 HIS HE1 H 1 7.070 0.010 . 1 . . . A 82 HIS HE1 . 17824 1 518 . 1 1 74 74 HIS C C 13 177.694 0.200 . 1 . . . A 82 HIS C . 17824 1 519 . 1 1 74 74 HIS CA C 13 58.904 0.200 . 1 . . . A 82 HIS CA . 17824 1 520 . 1 1 74 74 HIS CB C 13 32.833 0.200 . 1 . . . A 82 HIS CB . 17824 1 521 . 1 1 74 74 HIS CD2 C 13 116.794 0.200 . 1 . . . A 82 HIS CD2 . 17824 1 522 . 1 1 74 74 HIS CE1 C 13 137.336 0.200 . 1 . . . A 82 HIS CE1 . 17824 1 523 . 1 1 74 74 HIS N N 15 120.611 0.100 . 1 . . . A 82 HIS N . 17824 1 524 . 1 1 75 75 CYS H H 1 6.933 0.010 . 1 . . . A 83 CYS H . 17824 1 525 . 1 1 75 75 CYS HA H 1 4.154 0.010 . 1 . . . A 83 CYS HA . 17824 1 526 . 1 1 75 75 CYS HB2 H 1 2.935 0.010 . 2 . . . A 83 CYS HB2 . 17824 1 527 . 1 1 75 75 CYS HB3 H 1 3.150 0.010 . 2 . . . A 83 CYS HB3 . 17824 1 528 . 1 1 75 75 CYS C C 13 177.768 0.200 . 1 . . . A 83 CYS C . 17824 1 529 . 1 1 75 75 CYS CA C 13 62.968 0.200 . 1 . . . A 83 CYS CA . 17824 1 530 . 1 1 75 75 CYS CB C 13 28.904 0.200 . 1 . . . A 83 CYS CB . 17824 1 531 . 1 1 75 75 CYS N N 15 117.628 0.100 . 1 . . . A 83 CYS N . 17824 1 532 . 1 1 76 76 ILE H H 1 8.290 0.010 . 1 . . . A 84 ILE H . 17824 1 533 . 1 1 76 76 ILE HA H 1 3.842 0.010 . 1 . . . A 84 ILE HA . 17824 1 534 . 1 1 76 76 ILE HB H 1 1.025 0.010 . 1 . . . A 84 ILE HB . 17824 1 535 . 1 1 76 76 ILE HG12 H 1 -0.368 0.010 . 2 . . . A 84 ILE HG12 . 17824 1 536 . 1 1 76 76 ILE HG13 H 1 0.262 0.010 . 2 . . . A 84 ILE HG13 . 17824 1 537 . 1 1 76 76 ILE HG21 H 1 1.056 0.010 . 1 . . . A 84 ILE HG21 . 17824 1 538 . 1 1 76 76 ILE HG22 H 1 1.056 0.010 . 1 . . . A 84 ILE HG22 . 17824 1 539 . 1 1 76 76 ILE HG23 H 1 1.056 0.010 . 1 . . . A 84 ILE HG23 . 17824 1 540 . 1 1 76 76 ILE HD11 H 1 -0.593 0.010 . 1 . . . A 84 ILE HD11 . 17824 1 541 . 1 1 76 76 ILE HD12 H 1 -0.593 0.010 . 1 . . . A 84 ILE HD12 . 17824 1 542 . 1 1 76 76 ILE HD13 H 1 -0.593 0.010 . 1 . . . A 84 ILE HD13 . 17824 1 543 . 1 1 76 76 ILE C C 13 175.705 0.200 . 1 . . . A 84 ILE C . 17824 1 544 . 1 1 76 76 ILE CA C 13 59.877 0.200 . 1 . . . A 84 ILE CA . 17824 1 545 . 1 1 76 76 ILE CB C 13 38.077 0.200 . 1 . . . A 84 ILE CB . 17824 1 546 . 1 1 76 76 ILE CG1 C 13 27.857 0.200 . 1 . . . A 84 ILE CG1 . 17824 1 547 . 1 1 76 76 ILE CG2 C 13 20.153 0.200 . 1 . . . A 84 ILE CG2 . 17824 1 548 . 1 1 76 76 ILE CD1 C 13 13.155 0.200 . 1 . . . A 84 ILE CD1 . 17824 1 549 . 1 1 76 76 ILE N N 15 119.139 0.100 . 1 . . . A 84 ILE N . 17824 1 550 . 1 1 77 77 SER H H 1 8.157 0.010 . 1 . . . A 85 SER H . 17824 1 551 . 1 1 77 77 SER HA H 1 3.995 0.010 . 1 . . . A 85 SER HA . 17824 1 552 . 1 1 77 77 SER HB2 H 1 3.489 0.010 . 2 . . . A 85 SER HB2 . 17824 1 553 . 1 1 77 77 SER HB3 H 1 3.633 0.010 . 2 . . . A 85 SER HB3 . 17824 1 554 . 1 1 77 77 SER C C 13 176.097 0.200 . 1 . . . A 85 SER C . 17824 1 555 . 1 1 77 77 SER CA C 13 62.841 0.200 . 1 . . . A 85 SER CA . 17824 1 556 . 1 1 77 77 SER CB C 13 62.009 0.200 . 1 . . . A 85 SER CB . 17824 1 557 . 1 1 77 77 SER N N 15 118.224 0.100 . 1 . . . A 85 SER N . 17824 1 558 . 1 1 78 78 ARG H H 1 7.174 0.010 . 1 . . . A 86 ARG H . 17824 1 559 . 1 1 78 78 ARG HA H 1 4.024 0.010 . 1 . . . A 86 ARG HA . 17824 1 560 . 1 1 78 78 ARG HB2 H 1 2.005 0.010 . 2 . . . A 86 ARG HB2 . 17824 1 561 . 1 1 78 78 ARG HB3 H 1 2.034 0.010 . 2 . . . A 86 ARG HB3 . 17824 1 562 . 1 1 78 78 ARG HG2 H 1 1.578 0.010 . 2 . . . A 86 ARG HG2 . 17824 1 563 . 1 1 78 78 ARG HG3 H 1 1.769 0.010 . 2 . . . A 86 ARG HG3 . 17824 1 564 . 1 1 78 78 ARG HD2 H 1 3.237 0.010 . 2 . . . A 86 ARG HD2 . 17824 1 565 . 1 1 78 78 ARG HD3 H 1 3.287 0.010 . 2 . . . A 86 ARG HD3 . 17824 1 566 . 1 1 78 78 ARG C C 13 179.382 0.200 . 1 . . . A 86 ARG C . 17824 1 567 . 1 1 78 78 ARG CA C 13 59.865 0.200 . 1 . . . A 86 ARG CA . 17824 1 568 . 1 1 78 78 ARG CB C 13 29.860 0.200 . 1 . . . A 86 ARG CB . 17824 1 569 . 1 1 78 78 ARG CG C 13 27.717 0.200 . 1 . . . A 86 ARG CG . 17824 1 570 . 1 1 78 78 ARG CD C 13 43.272 0.200 . 1 . . . A 86 ARG CD . 17824 1 571 . 1 1 78 78 ARG N N 15 120.496 0.100 . 1 . . . A 86 ARG N . 17824 1 572 . 1 1 79 79 TRP H H 1 7.981 0.010 . 1 . . . A 87 TRP H . 17824 1 573 . 1 1 79 79 TRP HA H 1 4.159 0.010 . 1 . . . A 87 TRP HA . 17824 1 574 . 1 1 79 79 TRP HB2 H 1 3.159 0.010 . 2 . . . A 87 TRP HB2 . 17824 1 575 . 1 1 79 79 TRP HB3 H 1 3.268 0.010 . 2 . . . A 87 TRP HB3 . 17824 1 576 . 1 1 79 79 TRP HD1 H 1 6.590 0.010 . 1 . . . A 87 TRP HD1 . 17824 1 577 . 1 1 79 79 TRP HE1 H 1 10.127 0.010 . 1 . . . A 87 TRP HE1 . 17824 1 578 . 1 1 79 79 TRP HE3 H 1 7.512 0.010 . 1 . . . A 87 TRP HE3 . 17824 1 579 . 1 1 79 79 TRP HZ2 H 1 7.152 0.010 . 1 . . . A 87 TRP HZ2 . 17824 1 580 . 1 1 79 79 TRP HH2 H 1 7.426 0.010 . 1 . . . A 87 TRP HH2 . 17824 1 581 . 1 1 79 79 TRP C C 13 177.572 0.200 . 1 . . . A 87 TRP C . 17824 1 582 . 1 1 79 79 TRP CA C 13 60.924 0.200 . 1 . . . A 87 TRP CA . 17824 1 583 . 1 1 79 79 TRP CB C 13 29.246 0.200 . 1 . . . A 87 TRP CB . 17824 1 584 . 1 1 79 79 TRP CD1 C 13 127.310 0.200 . 1 . . . A 87 TRP CD1 . 17824 1 585 . 1 1 79 79 TRP CE3 C 13 120.550 0.200 . 1 . . . A 87 TRP CE3 . 17824 1 586 . 1 1 79 79 TRP CZ2 C 13 113.633 0.200 . 1 . . . A 87 TRP CZ2 . 17824 1 587 . 1 1 79 79 TRP CH2 C 13 122.933 0.200 . 1 . . . A 87 TRP CH2 . 17824 1 588 . 1 1 79 79 TRP N N 15 123.951 0.100 . 1 . . . A 87 TRP N . 17824 1 589 . 1 1 79 79 TRP NE1 N 15 130.200 0.100 . 1 . . . A 87 TRP NE1 . 17824 1 590 . 1 1 80 80 LEU H H 1 8.246 0.010 . 1 . . . A 88 LEU H . 17824 1 591 . 1 1 80 80 LEU HA H 1 4.763 0.010 . 1 . . . A 88 LEU HA . 17824 1 592 . 1 1 80 80 LEU HB2 H 1 1.738 0.010 . 2 . . . A 88 LEU HB2 . 17824 1 593 . 1 1 80 80 LEU HB3 H 1 1.571 0.010 . 2 . . . A 88 LEU HB3 . 17824 1 594 . 1 1 80 80 LEU HG H 1 1.721 0.010 . 1 . . . A 88 LEU HG . 17824 1 595 . 1 1 80 80 LEU HD11 H 1 0.511 0.010 . 2 . . . A 88 LEU HD11 . 17824 1 596 . 1 1 80 80 LEU HD12 H 1 0.511 0.010 . 2 . . . A 88 LEU HD12 . 17824 1 597 . 1 1 80 80 LEU HD13 H 1 0.511 0.010 . 2 . . . A 88 LEU HD13 . 17824 1 598 . 1 1 80 80 LEU HD21 H 1 0.756 0.010 . 2 . . . A 88 LEU HD21 . 17824 1 599 . 1 1 80 80 LEU HD22 H 1 0.756 0.010 . 2 . . . A 88 LEU HD22 . 17824 1 600 . 1 1 80 80 LEU HD23 H 1 0.756 0.010 . 2 . . . A 88 LEU HD23 . 17824 1 601 . 1 1 80 80 LEU C C 13 178.008 0.200 . 1 . . . A 88 LEU C . 17824 1 602 . 1 1 80 80 LEU CA C 13 55.728 0.200 . 1 . . . A 88 LEU CA . 17824 1 603 . 1 1 80 80 LEU CB C 13 42.196 0.200 . 1 . . . A 88 LEU CB . 17824 1 604 . 1 1 80 80 LEU CG C 13 26.696 0.200 . 1 . . . A 88 LEU CG . 17824 1 605 . 1 1 80 80 LEU CD1 C 13 26.671 0.200 . 2 . . . A 88 LEU CD1 . 17824 1 606 . 1 1 80 80 LEU CD2 C 13 21.542 0.200 . 2 . . . A 88 LEU CD2 . 17824 1 607 . 1 1 80 80 LEU N N 15 116.707 0.100 . 1 . . . A 88 LEU N . 17824 1 608 . 1 1 81 81 LYS H H 1 7.309 0.010 . 1 . . . A 89 LYS H . 17824 1 609 . 1 1 81 81 LYS HA H 1 4.081 0.010 . 1 . . . A 89 LYS HA . 17824 1 610 . 1 1 81 81 LYS HB3 H 1 1.905 0.010 . 2 . . . A 89 LYS HB3 . 17824 1 611 . 1 1 81 81 LYS HG2 H 1 1.546 0.010 . 2 . . . A 89 LYS HG2 . 17824 1 612 . 1 1 81 81 LYS HG3 H 1 1.778 0.010 . 2 . . . A 89 LYS HG3 . 17824 1 613 . 1 1 81 81 LYS HD2 H 1 1.709 0.010 . 2 . . . A 89 LYS HD2 . 17824 1 614 . 1 1 81 81 LYS HE2 H 1 2.971 0.010 . 2 . . . A 89 LYS HE2 . 17824 1 615 . 1 1 81 81 LYS C C 13 178.385 0.200 . 1 . . . A 89 LYS C . 17824 1 616 . 1 1 81 81 LYS CA C 13 58.911 0.200 . 1 . . . A 89 LYS CA . 17824 1 617 . 1 1 81 81 LYS CB C 13 32.304 0.200 . 1 . . . A 89 LYS CB . 17824 1 618 . 1 1 81 81 LYS CG C 13 25.465 0.200 . 1 . . . A 89 LYS CG . 17824 1 619 . 1 1 81 81 LYS CD C 13 28.714 0.200 . 1 . . . A 89 LYS CD . 17824 1 620 . 1 1 81 81 LYS CE C 13 42.129 0.200 . 1 . . . A 89 LYS CE . 17824 1 621 . 1 1 81 81 LYS N N 15 117.240 0.100 . 1 . . . A 89 LYS N . 17824 1 622 . 1 1 82 82 THR H H 1 7.452 0.010 . 1 . . . A 90 THR H . 17824 1 623 . 1 1 82 82 THR HA H 1 4.383 0.010 . 1 . . . A 90 THR HA . 17824 1 624 . 1 1 82 82 THR HB H 1 3.989 0.010 . 1 . . . A 90 THR HB . 17824 1 625 . 1 1 82 82 THR HG21 H 1 1.011 0.010 . 1 . . . A 90 THR HG21 . 17824 1 626 . 1 1 82 82 THR HG22 H 1 1.011 0.010 . 1 . . . A 90 THR HG22 . 17824 1 627 . 1 1 82 82 THR HG23 H 1 1.011 0.010 . 1 . . . A 90 THR HG23 . 17824 1 628 . 1 1 82 82 THR C C 13 173.919 0.200 . 1 . . . A 90 THR C . 17824 1 629 . 1 1 82 82 THR CA C 13 62.069 0.200 . 1 . . . A 90 THR CA . 17824 1 630 . 1 1 82 82 THR CB C 13 70.133 0.200 . 1 . . . A 90 THR CB . 17824 1 631 . 1 1 82 82 THR CG2 C 13 21.567 0.200 . 1 . . . A 90 THR CG2 . 17824 1 632 . 1 1 82 82 THR N N 15 106.446 0.100 . 1 . . . A 90 THR N . 17824 1 633 . 1 1 83 83 ARG H H 1 7.426 0.010 . 1 . . . A 91 ARG H . 17824 1 634 . 1 1 83 83 ARG HA H 1 4.405 0.010 . 1 . . . A 91 ARG HA . 17824 1 635 . 1 1 83 83 ARG HB2 H 1 0.754 0.010 . 2 . . . A 91 ARG HB2 . 17824 1 636 . 1 1 83 83 ARG HB3 H 1 1.363 0.010 . 2 . . . A 91 ARG HB3 . 17824 1 637 . 1 1 83 83 ARG HG2 H 1 0.910 0.010 . 2 . . . A 91 ARG HG2 . 17824 1 638 . 1 1 83 83 ARG HG3 H 1 1.164 0.010 . 2 . . . A 91 ARG HG3 . 17824 1 639 . 1 1 83 83 ARG HD2 H 1 2.474 0.010 . 2 . . . A 91 ARG HD2 . 17824 1 640 . 1 1 83 83 ARG HD3 H 1 2.577 0.010 . 2 . . . A 91 ARG HD3 . 17824 1 641 . 1 1 83 83 ARG C C 13 174.754 0.200 . 1 . . . A 91 ARG C . 17824 1 642 . 1 1 83 83 ARG CA C 13 54.833 0.200 . 1 . . . A 91 ARG CA . 17824 1 643 . 1 1 83 83 ARG CB C 13 33.885 0.200 . 1 . . . A 91 ARG CB . 17824 1 644 . 1 1 83 83 ARG CG C 13 26.643 0.200 . 1 . . . A 91 ARG CG . 17824 1 645 . 1 1 83 83 ARG CD C 13 43.149 0.200 . 1 . . . A 91 ARG CD . 17824 1 646 . 1 1 83 83 ARG N N 15 121.616 0.100 . 1 . . . A 91 ARG N . 17824 1 647 . 1 1 84 84 GLN H H 1 8.526 0.010 . 1 . . . A 92 GLN H . 17824 1 648 . 1 1 84 84 GLN HA H 1 4.708 0.010 . 1 . . . A 92 GLN HA . 17824 1 649 . 1 1 84 84 GLN HB2 H 1 2.059 0.010 . 2 . . . A 92 GLN HB2 . 17824 1 650 . 1 1 84 84 GLN HB3 H 1 2.442 0.010 . 2 . . . A 92 GLN HB3 . 17824 1 651 . 1 1 84 84 GLN HG2 H 1 2.415 0.010 . 2 . . . A 92 GLN HG2 . 17824 1 652 . 1 1 84 84 GLN HG3 H 1 2.424 0.010 . 2 . . . A 92 GLN HG3 . 17824 1 653 . 1 1 84 84 GLN C C 13 176.437 0.200 . 1 . . . A 92 GLN C . 17824 1 654 . 1 1 84 84 GLN CA C 13 55.783 0.200 . 1 . . . A 92 GLN CA . 17824 1 655 . 1 1 84 84 GLN CB C 13 28.958 0.200 . 1 . . . A 92 GLN CB . 17824 1 656 . 1 1 84 84 GLN CG C 13 34.640 0.200 . 1 . . . A 92 GLN CG . 17824 1 657 . 1 1 84 84 GLN N N 15 118.161 0.100 . 1 . . . A 92 GLN N . 17824 1 658 . 1 1 85 85 VAL H H 1 7.083 0.010 . 1 . . . A 93 VAL H . 17824 1 659 . 1 1 85 85 VAL HA H 1 5.065 0.010 . 1 . . . A 93 VAL HA . 17824 1 660 . 1 1 85 85 VAL HB H 1 1.907 0.010 . 1 . . . A 93 VAL HB . 17824 1 661 . 1 1 85 85 VAL HG11 H 1 0.790 0.010 . 2 . . . A 93 VAL HG11 . 17824 1 662 . 1 1 85 85 VAL HG12 H 1 0.790 0.010 . 2 . . . A 93 VAL HG12 . 17824 1 663 . 1 1 85 85 VAL HG13 H 1 0.790 0.010 . 2 . . . A 93 VAL HG13 . 17824 1 664 . 1 1 85 85 VAL HG21 H 1 0.907 0.010 . 2 . . . A 93 VAL HG21 . 17824 1 665 . 1 1 85 85 VAL HG22 H 1 0.907 0.010 . 2 . . . A 93 VAL HG22 . 17824 1 666 . 1 1 85 85 VAL HG23 H 1 0.907 0.010 . 2 . . . A 93 VAL HG23 . 17824 1 667 . 1 1 85 85 VAL C C 13 174.806 0.200 . 1 . . . A 93 VAL C . 17824 1 668 . 1 1 85 85 VAL CA C 13 58.348 0.200 . 1 . . . A 93 VAL CA . 17824 1 669 . 1 1 85 85 VAL CB C 13 35.308 0.200 . 1 . . . A 93 VAL CB . 17824 1 670 . 1 1 85 85 VAL CG1 C 13 21.510 0.200 . 2 . . . A 93 VAL CG1 . 17824 1 671 . 1 1 85 85 VAL CG2 C 13 17.462 0.200 . 2 . . . A 93 VAL CG2 . 17824 1 672 . 1 1 85 85 VAL N N 15 109.557 0.100 . 1 . . . A 93 VAL N . 17824 1 673 . 1 1 86 86 CYS H H 1 9.020 0.010 . 1 . . . A 94 CYS H . 17824 1 674 . 1 1 86 86 CYS HA H 1 4.504 0.010 . 1 . . . A 94 CYS HA . 17824 1 675 . 1 1 86 86 CYS HB2 H 1 3.533 0.010 . 2 . . . A 94 CYS HB2 . 17824 1 676 . 1 1 86 86 CYS HB3 H 1 4.022 0.010 . 2 . . . A 94 CYS HB3 . 17824 1 677 . 1 1 86 86 CYS CA C 13 56.860 0.200 . 1 . . . A 94 CYS CA . 17824 1 678 . 1 1 86 86 CYS CB C 13 30.765 0.200 . 1 . . . A 94 CYS CB . 17824 1 679 . 1 1 86 86 CYS N N 15 123.889 0.100 . 1 . . . A 94 CYS N . 17824 1 680 . 1 1 87 87 PRO HA H 1 4.080 0.010 . 1 . . . A 95 PRO HA . 17824 1 681 . 1 1 87 87 PRO HB2 H 1 0.833 0.010 . 2 . . . A 95 PRO HB2 . 17824 1 682 . 1 1 87 87 PRO HB3 H 1 1.064 0.010 . 2 . . . A 95 PRO HB3 . 17824 1 683 . 1 1 87 87 PRO HG2 H 1 -0.374 0.010 . 2 . . . A 95 PRO HG2 . 17824 1 684 . 1 1 87 87 PRO HG3 H 1 0.563 0.010 . 2 . . . A 95 PRO HG3 . 17824 1 685 . 1 1 87 87 PRO HD2 H 1 2.604 0.010 . 2 . . . A 95 PRO HD2 . 17824 1 686 . 1 1 87 87 PRO HD3 H 1 3.469 0.010 . 2 . . . A 95 PRO HD3 . 17824 1 687 . 1 1 87 87 PRO C C 13 177.037 0.200 . 1 . . . A 95 PRO C . 17824 1 688 . 1 1 87 87 PRO CA C 13 63.998 0.200 . 1 . . . A 95 PRO CA . 17824 1 689 . 1 1 87 87 PRO CB C 13 31.662 0.200 . 1 . . . A 95 PRO CB . 17824 1 690 . 1 1 87 87 PRO CG C 13 25.487 0.200 . 1 . . . A 95 PRO CG . 17824 1 691 . 1 1 87 87 PRO CD C 13 50.248 0.200 . 1 . . . A 95 PRO CD . 17824 1 692 . 1 1 88 88 LEU H H 1 8.798 0.010 . 1 . . . A 96 LEU H . 17824 1 693 . 1 1 88 88 LEU HA H 1 4.316 0.010 . 1 . . . A 96 LEU HA . 17824 1 694 . 1 1 88 88 LEU HB2 H 1 1.029 0.010 . 2 . . . A 96 LEU HB2 . 17824 1 695 . 1 1 88 88 LEU HB3 H 1 1.029 0.010 . 2 . . . A 96 LEU HB3 . 17824 1 696 . 1 1 88 88 LEU HG H 1 1.211 0.010 . 1 . . . A 96 LEU HG . 17824 1 697 . 1 1 88 88 LEU HD11 H 1 0.367 0.010 . 2 . . . A 96 LEU HD11 . 17824 1 698 . 1 1 88 88 LEU HD12 H 1 0.367 0.010 . 2 . . . A 96 LEU HD12 . 17824 1 699 . 1 1 88 88 LEU HD13 H 1 0.367 0.010 . 2 . . . A 96 LEU HD13 . 17824 1 700 . 1 1 88 88 LEU HD21 H 1 0.636 0.010 . 2 . . . A 96 LEU HD21 . 17824 1 701 . 1 1 88 88 LEU HD22 H 1 0.636 0.010 . 2 . . . A 96 LEU HD22 . 17824 1 702 . 1 1 88 88 LEU HD23 H 1 0.636 0.010 . 2 . . . A 96 LEU HD23 . 17824 1 703 . 1 1 88 88 LEU C C 13 177.797 0.200 . 1 . . . A 96 LEU C . 17824 1 704 . 1 1 88 88 LEU CA C 13 55.812 0.200 . 1 . . . A 96 LEU CA . 17824 1 705 . 1 1 88 88 LEU CB C 13 43.074 0.200 . 1 . . . A 96 LEU CB . 17824 1 706 . 1 1 88 88 LEU CG C 13 27.015 0.200 . 1 . . . A 96 LEU CG . 17824 1 707 . 1 1 88 88 LEU CD1 C 13 25.234 0.200 . 2 . . . A 96 LEU CD1 . 17824 1 708 . 1 1 88 88 LEU CD2 C 13 22.443 0.200 . 1 . . . A 96 LEU CD2 . 17824 1 709 . 1 1 88 88 LEU N N 15 118.497 0.100 . 1 . . . A 96 LEU N . 17824 1 710 . 1 1 89 89 ASP H H 1 7.396 0.010 . 1 . . . A 97 ASP H . 17824 1 711 . 1 1 89 89 ASP HA H 1 4.952 0.010 . 1 . . . A 97 ASP HA . 17824 1 712 . 1 1 89 89 ASP HB2 H 1 2.814 0.010 . 2 . . . A 97 ASP HB2 . 17824 1 713 . 1 1 89 89 ASP HB3 H 1 3.179 0.010 . 2 . . . A 97 ASP HB3 . 17824 1 714 . 1 1 89 89 ASP C C 13 175.946 0.200 . 1 . . . A 97 ASP C . 17824 1 715 . 1 1 89 89 ASP CA C 13 54.712 0.200 . 1 . . . A 97 ASP CA . 17824 1 716 . 1 1 89 89 ASP CB C 13 43.183 0.200 . 1 . . . A 97 ASP CB . 17824 1 717 . 1 1 89 89 ASP N N 15 114.958 0.100 . 1 . . . A 97 ASP N . 17824 1 718 . 1 1 90 90 ASN H H 1 8.332 0.010 . 1 . . . A 98 ASN H . 17824 1 719 . 1 1 90 90 ASN HA H 1 4.424 0.010 . 1 . . . A 98 ASN HA . 17824 1 720 . 1 1 90 90 ASN HB2 H 1 2.836 0.010 . 2 . . . A 98 ASN HB2 . 17824 1 721 . 1 1 90 90 ASN HB3 H 1 3.179 0.010 . 2 . . . A 98 ASN HB3 . 17824 1 722 . 1 1 90 90 ASN C C 13 173.934 0.200 . 1 . . . A 98 ASN C . 17824 1 723 . 1 1 90 90 ASN CA C 13 55.302 0.200 . 1 . . . A 98 ASN CA . 17824 1 724 . 1 1 90 90 ASN CB C 13 38.996 0.200 . 1 . . . A 98 ASN CB . 17824 1 725 . 1 1 90 90 ASN N N 15 115.407 0.100 . 1 . . . A 98 ASN N . 17824 1 726 . 1 1 91 91 ARG H H 1 8.825 0.010 . 1 . . . A 99 ARG H . 17824 1 727 . 1 1 91 91 ARG HA H 1 4.472 0.010 . 1 . . . A 99 ARG HA . 17824 1 728 . 1 1 91 91 ARG HB2 H 1 1.863 0.010 . 2 . . . A 99 ARG HB2 . 17824 1 729 . 1 1 91 91 ARG HB3 H 1 1.874 0.010 . 2 . . . A 99 ARG HB3 . 17824 1 730 . 1 1 91 91 ARG HG3 H 1 1.683 0.010 . 2 . . . A 99 ARG HG3 . 17824 1 731 . 1 1 91 91 ARG HD2 H 1 3.119 0.010 . 2 . . . A 99 ARG HD2 . 17824 1 732 . 1 1 91 91 ARG HD3 H 1 3.228 0.010 . 2 . . . A 99 ARG HD3 . 17824 1 733 . 1 1 91 91 ARG C C 13 176.631 0.200 . 1 . . . A 99 ARG C . 17824 1 734 . 1 1 91 91 ARG CA C 13 55.821 0.200 . 1 . . . A 99 ARG CA . 17824 1 735 . 1 1 91 91 ARG CB C 13 30.970 0.200 . 1 . . . A 99 ARG CB . 17824 1 736 . 1 1 91 91 ARG CG C 13 27.602 0.200 . 1 . . . A 99 ARG CG . 17824 1 737 . 1 1 91 91 ARG CD C 13 43.334 0.200 . 1 . . . A 99 ARG CD . 17824 1 738 . 1 1 91 91 ARG N N 15 119.005 0.100 . 1 . . . A 99 ARG N . 17824 1 739 . 1 1 92 92 GLU H H 1 8.869 0.010 . 1 . . . A 100 GLU H . 17824 1 740 . 1 1 92 92 GLU HA H 1 4.150 0.010 . 1 . . . A 100 GLU HA . 17824 1 741 . 1 1 92 92 GLU HB3 H 1 2.038 0.010 . 2 . . . A 100 GLU HB3 . 17824 1 742 . 1 1 92 92 GLU HG2 H 1 2.347 0.010 . 2 . . . A 100 GLU HG2 . 17824 1 743 . 1 1 92 92 GLU HG3 H 1 2.364 0.010 . 2 . . . A 100 GLU HG3 . 17824 1 744 . 1 1 92 92 GLU C C 13 176.647 0.200 . 1 . . . A 100 GLU C . 17824 1 745 . 1 1 92 92 GLU CA C 13 58.348 0.200 . 1 . . . A 100 GLU CA . 17824 1 746 . 1 1 92 92 GLU CB C 13 29.734 0.200 . 1 . . . A 100 GLU CB . 17824 1 747 . 1 1 92 92 GLU CG C 13 36.449 0.200 . 1 . . . A 100 GLU CG . 17824 1 748 . 1 1 92 92 GLU N N 15 122.676 0.100 . 1 . . . A 100 GLU N . 17824 1 749 . 1 1 93 93 TRP H H 1 8.437 0.010 . 1 . . . A 101 TRP H . 17824 1 750 . 1 1 93 93 TRP HA H 1 4.603 0.010 . 1 . . . A 101 TRP HA . 17824 1 751 . 1 1 93 93 TRP HB2 H 1 2.740 0.010 . 2 . . . A 101 TRP HB2 . 17824 1 752 . 1 1 93 93 TRP HB3 H 1 2.834 0.010 . 2 . . . A 101 TRP HB3 . 17824 1 753 . 1 1 93 93 TRP HD1 H 1 7.172 0.010 . 1 . . . A 101 TRP HD1 . 17824 1 754 . 1 1 93 93 TRP HE1 H 1 10.061 0.010 . 1 . . . A 101 TRP HE1 . 17824 1 755 . 1 1 93 93 TRP HE3 H 1 7.429 0.010 . 1 . . . A 101 TRP HE3 . 17824 1 756 . 1 1 93 93 TRP HZ2 H 1 6.797 0.010 . 1 . . . A 101 TRP HZ2 . 17824 1 757 . 1 1 93 93 TRP HH2 H 1 7.261 0.010 . 1 . . . A 101 TRP HH2 . 17824 1 758 . 1 1 93 93 TRP C C 13 175.786 0.200 . 1 . . . A 101 TRP C . 17824 1 759 . 1 1 93 93 TRP CA C 13 57.935 0.200 . 1 . . . A 101 TRP CA . 17824 1 760 . 1 1 93 93 TRP CB C 13 29.758 0.200 . 1 . . . A 101 TRP CB . 17824 1 761 . 1 1 93 93 TRP CD1 C 13 127.109 0.200 . 1 . . . A 101 TRP CD1 . 17824 1 762 . 1 1 93 93 TRP CE3 C 13 120.079 0.200 . 1 . . . A 101 TRP CE3 . 17824 1 763 . 1 1 93 93 TRP CZ2 C 13 112.547 0.200 . 1 . . . A 101 TRP CZ2 . 17824 1 764 . 1 1 93 93 TRP CH2 C 13 124.922 0.200 . 1 . . . A 101 TRP CH2 . 17824 1 765 . 1 1 93 93 TRP N N 15 126.288 0.100 . 1 . . . A 101 TRP N . 17824 1 766 . 1 1 93 93 TRP NE1 N 15 129.321 0.100 . 1 . . . A 101 TRP NE1 . 17824 1 767 . 1 1 94 94 GLU H H 1 7.319 0.010 . 1 . . . A 102 GLU H . 17824 1 768 . 1 1 94 94 GLU HA H 1 4.272 0.010 . 1 . . . A 102 GLU HA . 17824 1 769 . 1 1 94 94 GLU HB3 H 1 1.743 0.010 . 2 . . . A 102 GLU HB3 . 17824 1 770 . 1 1 94 94 GLU HG3 H 1 2.171 0.010 . 2 . . . A 102 GLU HG3 . 17824 1 771 . 1 1 94 94 GLU C C 13 174.791 0.200 . 1 . . . A 102 GLU C . 17824 1 772 . 1 1 94 94 GLU CA C 13 54.724 0.200 . 1 . . . A 102 GLU CA . 17824 1 773 . 1 1 94 94 GLU CB C 13 33.255 0.200 . 1 . . . A 102 GLU CB . 17824 1 774 . 1 1 94 94 GLU CG C 13 36.134 0.200 . 1 . . . A 102 GLU CG . 17824 1 775 . 1 1 94 94 GLU N N 15 127.912 0.100 . 1 . . . A 102 GLU N . 17824 1 776 . 1 1 95 95 PHE H H 1 8.827 0.010 . 1 . . . A 103 PHE H . 17824 1 777 . 1 1 95 95 PHE HA H 1 4.368 0.010 . 1 . . . A 103 PHE HA . 17824 1 778 . 1 1 95 95 PHE HB2 H 1 3.071 0.010 . 2 . . . A 103 PHE HB2 . 17824 1 779 . 1 1 95 95 PHE HB3 H 1 3.152 0.010 . 2 . . . A 103 PHE HB3 . 17824 1 780 . 1 1 95 95 PHE HD1 H 1 7.849 0.010 . 3 . . . A 103 PHE HD1 . 17824 1 781 . 1 1 95 95 PHE HD2 H 1 7.849 0.010 . 3 . . . A 103 PHE HD2 . 17824 1 782 . 1 1 95 95 PHE HE1 H 1 7.618 0.010 . 3 . . . A 103 PHE HE1 . 17824 1 783 . 1 1 95 95 PHE HE2 H 1 7.618 0.010 . 3 . . . A 103 PHE HE2 . 17824 1 784 . 1 1 95 95 PHE C C 13 176.419 0.200 . 1 . . . A 103 PHE C . 17824 1 785 . 1 1 95 95 PHE CA C 13 60.070 0.200 . 1 . . . A 103 PHE CA . 17824 1 786 . 1 1 95 95 PHE CB C 13 39.874 0.200 . 1 . . . A 103 PHE CB . 17824 1 787 . 1 1 95 95 PHE CD1 C 13 133.149 0.200 . 3 . . . A 103 PHE CD1 . 17824 1 788 . 1 1 95 95 PHE CD2 C 13 133.149 0.200 . 3 . . . A 103 PHE CD2 . 17824 1 789 . 1 1 95 95 PHE CE1 C 13 131.841 0.200 . 3 . . . A 103 PHE CE1 . 17824 1 790 . 1 1 95 95 PHE CE2 C 13 131.841 0.200 . 3 . . . A 103 PHE CE2 . 17824 1 791 . 1 1 95 95 PHE N N 15 122.445 0.100 . 1 . . . A 103 PHE N . 17824 1 792 . 1 1 96 96 GLN H H 1 9.119 0.010 . 1 . . . A 104 GLN H . 17824 1 793 . 1 1 96 96 GLN HA H 1 4.286 0.010 . 1 . . . A 104 GLN HA . 17824 1 794 . 1 1 96 96 GLN HB2 H 1 1.593 0.010 . 2 . . . A 104 GLN HB2 . 17824 1 795 . 1 1 96 96 GLN HB3 H 1 1.826 0.010 . 2 . . . A 104 GLN HB3 . 17824 1 796 . 1 1 96 96 GLN HG3 H 1 2.119 0.010 . 2 . . . A 104 GLN HG3 . 17824 1 797 . 1 1 96 96 GLN C C 13 175.487 0.200 . 1 . . . A 104 GLN C . 17824 1 798 . 1 1 96 96 GLN CA C 13 56.270 0.200 . 1 . . . A 104 GLN CA . 17824 1 799 . 1 1 96 96 GLN CB C 13 30.546 0.200 . 1 . . . A 104 GLN CB . 17824 1 800 . 1 1 96 96 GLN CG C 13 33.878 0.200 . 1 . . . A 104 GLN CG . 17824 1 801 . 1 1 96 96 GLN N N 15 122.896 0.100 . 1 . . . A 104 GLN N . 17824 1 802 . 1 1 97 97 LYS H H 1 8.308 0.010 . 1 . . . A 105 LYS H . 17824 1 803 . 1 1 97 97 LYS HA H 1 4.436 0.010 . 1 . . . A 105 LYS HA . 17824 1 804 . 1 1 97 97 LYS HB2 H 1 1.711 0.010 . 2 . . . A 105 LYS HB2 . 17824 1 805 . 1 1 97 97 LYS HB3 H 1 1.780 0.010 . 2 . . . A 105 LYS HB3 . 17824 1 806 . 1 1 97 97 LYS HG2 H 1 1.250 0.010 . 2 . . . A 105 LYS HG2 . 17824 1 807 . 1 1 97 97 LYS HG3 H 1 1.319 0.010 . 2 . . . A 105 LYS HG3 . 17824 1 808 . 1 1 97 97 LYS HD2 H 1 1.504 0.010 . 2 . . . A 105 LYS HD2 . 17824 1 809 . 1 1 97 97 LYS HE2 H 1 2.681 0.010 . 2 . . . A 105 LYS HE2 . 17824 1 810 . 1 1 97 97 LYS C C 13 175.219 0.200 . 1 . . . A 105 LYS C . 17824 1 811 . 1 1 97 97 LYS CA C 13 56.282 0.200 . 1 . . . A 105 LYS CA . 17824 1 812 . 1 1 97 97 LYS CB C 13 33.804 0.200 . 1 . . . A 105 LYS CB . 17824 1 813 . 1 1 97 97 LYS CG C 13 24.586 0.200 . 1 . . . A 105 LYS CG . 17824 1 814 . 1 1 97 97 LYS CD C 13 28.808 0.200 . 1 . . . A 105 LYS CD . 17824 1 815 . 1 1 97 97 LYS CE C 13 41.954 0.200 . 1 . . . A 105 LYS CE . 17824 1 816 . 1 1 97 97 LYS N N 15 121.917 0.100 . 1 . . . A 105 LYS N . 17824 1 817 . 1 1 98 98 TYR H H 1 8.431 0.010 . 1 . . . A 106 TYR H . 17824 1 818 . 1 1 98 98 TYR HA H 1 4.814 0.010 . 1 . . . A 106 TYR HA . 17824 1 819 . 1 1 98 98 TYR HB2 H 1 2.832 0.010 . 2 . . . A 106 TYR HB2 . 17824 1 820 . 1 1 98 98 TYR HB3 H 1 3.003 0.010 . 2 . . . A 106 TYR HB3 . 17824 1 821 . 1 1 98 98 TYR HD1 H 1 6.958 0.010 . 3 . . . A 106 TYR HD1 . 17824 1 822 . 1 1 98 98 TYR HD2 H 1 6.958 0.010 . 3 . . . A 106 TYR HD2 . 17824 1 823 . 1 1 98 98 TYR HE1 H 1 6.601 0.010 . 3 . . . A 106 TYR HE1 . 17824 1 824 . 1 1 98 98 TYR HE2 H 1 6.601 0.010 . 3 . . . A 106 TYR HE2 . 17824 1 825 . 1 1 98 98 TYR C C 13 176.017 0.200 . 1 . . . A 106 TYR C . 17824 1 826 . 1 1 98 98 TYR CA C 13 57.828 0.200 . 1 . . . A 106 TYR CA . 17824 1 827 . 1 1 98 98 TYR CB C 13 39.606 0.200 . 1 . . . A 106 TYR CB . 17824 1 828 . 1 1 98 98 TYR CD1 C 13 133.135 0.200 . 3 . . . A 106 TYR CD1 . 17824 1 829 . 1 1 98 98 TYR CD2 C 13 133.135 0.200 . 3 . . . A 106 TYR CD2 . 17824 1 830 . 1 1 98 98 TYR CE1 C 13 118.020 0.200 . 3 . . . A 106 TYR CE1 . 17824 1 831 . 1 1 98 98 TYR CE2 C 13 118.020 0.200 . 3 . . . A 106 TYR CE2 . 17824 1 832 . 1 1 98 98 TYR N N 15 121.451 0.100 . 1 . . . A 106 TYR N . 17824 1 833 . 1 1 99 99 GLY H H 1 8.395 0.010 . 1 . . . A 107 GLY H . 17824 1 834 . 1 1 99 99 GLY HA2 H 1 3.781 0.010 . 2 . . . A 107 GLY HA2 . 17824 1 835 . 1 1 99 99 GLY HA3 H 1 3.938 0.010 . 2 . . . A 107 GLY HA3 . 17824 1 836 . 1 1 99 99 GLY C C 13 172.723 0.200 . 1 . . . A 107 GLY C . 17824 1 837 . 1 1 99 99 GLY CA C 13 45.282 0.200 . 1 . . . A 107 GLY CA . 17824 1 838 . 1 1 99 99 GLY N N 15 110.965 0.100 . 1 . . . A 107 GLY N . 17824 1 839 . 1 1 100 100 HIS H H 1 7.723 0.010 . 1 . . . A 108 HIS H . 17824 1 840 . 1 1 100 100 HIS HA H 1 4.395 0.010 . 1 . . . A 108 HIS HA . 17824 1 841 . 1 1 100 100 HIS HB2 H 1 2.934 0.010 . 2 . . . A 108 HIS HB2 . 17824 1 842 . 1 1 100 100 HIS HB3 H 1 3.115 0.010 . 2 . . . A 108 HIS HB3 . 17824 1 843 . 1 1 100 100 HIS HD2 H 1 6.922 0.010 . 1 . . . A 108 HIS HD2 . 17824 1 844 . 1 1 100 100 HIS CA C 13 57.829 0.200 . 1 . . . A 108 HIS CA . 17824 1 845 . 1 1 100 100 HIS CB C 13 30.833 0.200 . 1 . . . A 108 HIS CB . 17824 1 846 . 1 1 100 100 HIS CD2 C 13 119.856 0.200 . 1 . . . A 108 HIS CD2 . 17824 1 847 . 1 1 100 100 HIS CE1 C 13 137.342 0.200 . 1 . . . A 108 HIS CE1 . 17824 1 848 . 1 1 100 100 HIS N N 15 123.614 0.100 . 1 . . . A 108 HIS N . 17824 1 stop_ save_