data_18778 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18778 _Entry.Title ; Solution structure of LIMD2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-10 _Entry.Accession_date 2012-10-10 _Entry.Last_release_date 2014-04-14 _Entry.Original_release_date 2014-04-14 _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 . _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 Mehdi 'Talebzadeh Farooji' . . . 18778 2 Hongzhuang Peng . . . 18778 3 Frank Rauscher . J. . 18778 4 Katherine Borden . KL . 18778 5 Michael Osborne . J. . 18778 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' . 18778 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID LIMD2 . 18778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 161 18778 '15N chemical shifts' 64 18778 '1H chemical shifts' 369 18778 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-14 2012-10-10 original author . 18778 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 18778 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution Structure of LIMD2' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Mehdi 'Talebzadeh Farooji' . . . 18778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18778 _Assembly.ID 1 _Assembly.Name LIMD2 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 LIMD2 1 $LIMD2 A . yes native no no . . . 18778 1 2 'ZINC ION_1' 2 $entity_ZN B . no native no no . . . 18778 1 3 'ZINC ION_2' 2 $entity_ZN C . no native no no . . . 18778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LIMD2 _Entity.Sf_category entity _Entity.Sf_framecode LIMD2 _Entity.Entry_ID 18778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LIMD2 _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 ; RAQVKETCAACQKTVYPMER LVADKLIFHNSCFCCKHCHT KLSLGSYAALHGEFYCKPHF QQLFKSKGNYDE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8318.710 _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 2LZU . "Solution Structure Of Limd2" . . . . . 100.00 72 100.00 100.00 5.35e-45 . . . . 18778 1 2 no DBJ BAC03855 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 127 100.00 100.00 1.59e-45 . . . . 18778 1 3 no DBJ BAC25371 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 97.22 100.00 2.53e-45 . . . . 18778 1 4 no DBJ BAC27866 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 97.22 100.00 2.53e-45 . . . . 18778 1 5 no DBJ BAC33928 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 97.22 100.00 2.53e-45 . . . . 18778 1 6 no DBJ BAE39448 . "unnamed protein product [Mus musculus]" . . . . . 100.00 128 97.22 100.00 2.53e-45 . . . . 18778 1 7 no GB AAH04400 . "LIM domain containing 2 [Homo sapiens]" . . . . . 100.00 127 100.00 100.00 1.59e-45 . . . . 18778 1 8 no GB AAH51812 . "LIMD2 protein [Homo sapiens]" . . . . . 100.00 127 100.00 100.00 1.59e-45 . . . . 18778 1 9 no GB AAH68130 . "LIM domain containing 2 [Mus musculus]" . . . . . 100.00 128 97.22 100.00 2.53e-45 . . . . 18778 1 10 no GB AAH98855 . "LIM domain containing 2 [Rattus norvegicus]" . . . . . 100.00 128 98.61 100.00 1.41e-45 . . . . 18778 1 11 no GB AAI16117 . "LIMD2 protein [Bos taurus]" . . . . . 100.00 128 98.61 100.00 6.10e-45 . . . . 18778 1 12 no REF NP_001020886 . "LIM domain-containing protein 2 [Rattus norvegicus]" . . . . . 100.00 128 98.61 100.00 1.41e-45 . . . . 18778 1 13 no REF NP_001035602 . "LIM domain-containing protein 2 [Bos taurus]" . . . . . 100.00 128 98.61 100.00 6.10e-45 . . . . 18778 1 14 no REF NP_001231640 . "LIM domain-containing protein 2 [Sus scrofa]" . . . . . 100.00 128 98.61 98.61 3.54e-45 . . . . 18778 1 15 no REF NP_001247518 . "LIM domain-containing protein 2 [Macaca mulatta]" . . . . . 100.00 127 100.00 100.00 1.59e-45 . . . . 18778 1 16 no REF NP_085053 . "LIM domain-containing protein 2 [Homo sapiens]" . . . . . 100.00 127 100.00 100.00 1.59e-45 . . . . 18778 1 17 no SP Q1LZA7 . "RecName: Full=LIM domain-containing protein 2" . . . . . 100.00 128 98.61 100.00 6.10e-45 . . . . 18778 1 18 no SP Q4KM31 . "RecName: Full=LIM domain-containing protein 2" . . . . . 100.00 128 98.61 100.00 1.41e-45 . . . . 18778 1 19 no SP Q8BGB5 . "RecName: Full=LIM domain-containing protein 2" . . . . . 100.00 128 97.22 100.00 2.53e-45 . . . . 18778 1 20 no SP Q9BT23 . "RecName: Full=LIM domain-containing protein 2" . . . . . 100.00 127 100.00 100.00 1.59e-45 . . . . 18778 1 21 no TPG DAA18353 . "TPA: LIM domain-containing protein 2 [Bos taurus]" . . . . . 100.00 128 98.61 100.00 6.10e-45 . . . . 18778 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 36 ARG . 18778 1 2 37 ALA . 18778 1 3 38 GLN . 18778 1 4 39 VAL . 18778 1 5 40 LYS . 18778 1 6 41 GLU . 18778 1 7 42 THR . 18778 1 8 43 CYS . 18778 1 9 44 ALA . 18778 1 10 45 ALA . 18778 1 11 46 CYS . 18778 1 12 47 GLN . 18778 1 13 48 LYS . 18778 1 14 49 THR . 18778 1 15 50 VAL . 18778 1 16 51 TYR . 18778 1 17 52 PRO . 18778 1 18 53 MET . 18778 1 19 54 GLU . 18778 1 20 55 ARG . 18778 1 21 56 LEU . 18778 1 22 57 VAL . 18778 1 23 58 ALA . 18778 1 24 59 ASP . 18778 1 25 60 LYS . 18778 1 26 61 LEU . 18778 1 27 62 ILE . 18778 1 28 63 PHE . 18778 1 29 64 HIS . 18778 1 30 65 ASN . 18778 1 31 66 SER . 18778 1 32 67 CYS . 18778 1 33 68 PHE . 18778 1 34 69 CYS . 18778 1 35 70 CYS . 18778 1 36 71 LYS . 18778 1 37 72 HIS . 18778 1 38 73 CYS . 18778 1 39 74 HIS . 18778 1 40 75 THR . 18778 1 41 76 LYS . 18778 1 42 77 LEU . 18778 1 43 78 SER . 18778 1 44 79 LEU . 18778 1 45 80 GLY . 18778 1 46 81 SER . 18778 1 47 82 TYR . 18778 1 48 83 ALA . 18778 1 49 84 ALA . 18778 1 50 85 LEU . 18778 1 51 86 HIS . 18778 1 52 87 GLY . 18778 1 53 88 GLU . 18778 1 54 89 PHE . 18778 1 55 90 TYR . 18778 1 56 91 CYS . 18778 1 57 92 LYS . 18778 1 58 93 PRO . 18778 1 59 94 HIS . 18778 1 60 95 PHE . 18778 1 61 96 GLN . 18778 1 62 97 GLN . 18778 1 63 98 LEU . 18778 1 64 99 PHE . 18778 1 65 100 LYS . 18778 1 66 101 SER . 18778 1 67 102 LYS . 18778 1 68 103 GLY . 18778 1 69 104 ASN . 18778 1 70 105 TYR . 18778 1 71 106 ASP . 18778 1 72 107 GLU . 18778 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 . ARG 1 1 18778 1 . ALA 2 2 18778 1 . GLN 3 3 18778 1 . VAL 4 4 18778 1 . LYS 5 5 18778 1 . GLU 6 6 18778 1 . THR 7 7 18778 1 . CYS 8 8 18778 1 . ALA 9 9 18778 1 . ALA 10 10 18778 1 . CYS 11 11 18778 1 . GLN 12 12 18778 1 . LYS 13 13 18778 1 . THR 14 14 18778 1 . VAL 15 15 18778 1 . TYR 16 16 18778 1 . PRO 17 17 18778 1 . MET 18 18 18778 1 . GLU 19 19 18778 1 . ARG 20 20 18778 1 . LEU 21 21 18778 1 . VAL 22 22 18778 1 . ALA 23 23 18778 1 . ASP 24 24 18778 1 . LYS 25 25 18778 1 . LEU 26 26 18778 1 . ILE 27 27 18778 1 . PHE 28 28 18778 1 . HIS 29 29 18778 1 . ASN 30 30 18778 1 . SER 31 31 18778 1 . CYS 32 32 18778 1 . PHE 33 33 18778 1 . CYS 34 34 18778 1 . CYS 35 35 18778 1 . LYS 36 36 18778 1 . HIS 37 37 18778 1 . CYS 38 38 18778 1 . HIS 39 39 18778 1 . THR 40 40 18778 1 . LYS 41 41 18778 1 . LEU 42 42 18778 1 . SER 43 43 18778 1 . LEU 44 44 18778 1 . GLY 45 45 18778 1 . SER 46 46 18778 1 . TYR 47 47 18778 1 . ALA 48 48 18778 1 . ALA 49 49 18778 1 . LEU 50 50 18778 1 . HIS 51 51 18778 1 . GLY 52 52 18778 1 . GLU 53 53 18778 1 . PHE 54 54 18778 1 . TYR 55 55 18778 1 . CYS 56 56 18778 1 . LYS 57 57 18778 1 . PRO 58 58 18778 1 . HIS 59 59 18778 1 . PHE 60 60 18778 1 . GLN 61 61 18778 1 . GLN 62 62 18778 1 . LEU 63 63 18778 1 . PHE 64 64 18778 1 . LYS 65 65 18778 1 . SER 66 66 18778 1 . LYS 67 67 18778 1 . GLY 68 68 18778 1 . ASN 69 69 18778 1 . TYR 70 70 18778 1 . ASP 71 71 18778 1 . GLU 72 72 18778 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18778 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 18778 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18778 2 ZN 'Three letter code' 18778 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 18778 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18778 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 18778 _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 $LIMD2 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18778 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 18778 _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 $LIMD2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET47b+ . . . . . . 18778 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 18778 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 18778 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18778 ZN [Zn++] SMILES CACTVS 3.341 18778 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18778 ZN [Zn+2] SMILES ACDLabs 10.04 18778 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18778 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18778 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 18778 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18778 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18778 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_LIMD2-1 _Sample.Sf_category sample _Sample.Sf_framecode LIMD2-1 _Sample.Entry_ID 18778 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LIMD2 '[U-99% 13C; U-99% 15N]' . . 1 $LIMD2 . . . 300 500 uM . . . . 18778 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18778 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18778 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 18778 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18778 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18778 1 stop_ save_ save_LIMD2-2 _Sample.Sf_category sample _Sample.Sf_framecode LIMD2-2 _Sample.Entry_ID 18778 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LIMD2 '[U-99% 15N]' . . 1 $LIMD2 . . . 300 500 uM . . . . 18778 2 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18778 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18778 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 18778 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18778 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18778 2 stop_ save_ save_LIMD2-3 _Sample.Sf_category sample _Sample.Sf_framecode LIMD2-3 _Sample.Entry_ID 18778 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LIMD2 'natural abundance' . . 1 $LIMD2 . . . 300 500 uM . . . . 18778 3 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18778 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18778 3 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 18778 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18778 3 stop_ save_ save_LIMD2-4 _Sample.Sf_category sample _Sample.Sf_framecode LIMD2-4 _Sample.Entry_ID 18778 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LIMD2 '[U-99% 13C; U-99% 15N]' . . 1 $LIMD2 . . . 300 500 uM . . . . 18778 4 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 18778 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18778 4 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 18778 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18778 4 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18778 _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' 0.1 . M 18778 1 pH 7.2 . pH 18778 1 pressure 1 . atm 18778 1 temperature 298 . K 18778 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18778 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18778 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18778 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18778 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18778 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18778 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18778 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18778 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18778 3 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18778 _Software.ID 4 _Software.Name ARIA _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18778 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Automated chemical shift asignment' 18778 4 'structure solution' 18778 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18778 _Software.ID 5 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18778 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18778 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 18778 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 18778 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Visualization 18778 6 stop_ save_ save_pyMol _Software.Sf_category software _Software.Sf_framecode pyMol _Software.Entry_ID 18778 _Software.ID 7 _Software.Name PyMol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Warren Delano' . . 18778 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Visualization 18778 7 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 18778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 18778 _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 . . . 18778 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 18778 _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 '3D HNCACB' no . . . . . . . . . . 1 $LIMD2-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $LIMD2-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $LIMD2-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 4 '2D DQF-COSY' no . . . . . . . . . . 3 $LIMD2-3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $LIMD2-3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $LIMD2-3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 4 $LIMD2-4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $LIMD2-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 4 $LIMD2-4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 10 '3D H(CCO)NH' no . . . . . . . . . . 1 $LIMD2-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 11 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $LIMD2-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 12 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $LIMD2-1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 1 13 '3D HNHB' no . . . . . . . . . . 2 $LIMD2-2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18778 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 18778 _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 internal direct 0.251449530 . . . . . . . . . 18778 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 18778 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 18778 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 18778 _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 6 '2D 1H-1H NOESY' . . . 18778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG CA C 13 56.229 0.000 . 1 . . . . 36 ARG CA . 18778 1 2 . 1 1 1 1 ARG CB C 13 30.637 0.000 . 1 . . . . 36 ARG CB . 18778 1 3 . 1 1 1 1 ARG CG C 13 27.090 0.000 . 1 . . . . 36 ARG CG . 18778 1 4 . 1 1 1 1 ARG CD C 13 43.264 0.000 . 1 . . . . 36 ARG CD . 18778 1 5 . 1 1 2 2 ALA H H 1 8.190 0.001 . 1 . . . . 37 ALA H . 18778 1 6 . 1 1 2 2 ALA N N 15 125.801 0.000 . 1 . . . . 37 ALA N . 18778 1 7 . 1 1 3 3 GLN CA C 13 55.637 0.000 . 1 . . . . 38 GLN CA . 18778 1 8 . 1 1 3 3 GLN CG C 13 33.720 0.000 . 1 . . . . 38 GLN CG . 18778 1 9 . 1 1 4 4 VAL H H 1 8.134 0.002 . 1 . . . . 39 VAL H . 18778 1 10 . 1 1 4 4 VAL CA C 13 62.310 0.000 . 1 . . . . 39 VAL CA . 18778 1 11 . 1 1 4 4 VAL CB C 13 32.791 0.000 . 1 . . . . 39 VAL CB . 18778 1 12 . 1 1 4 4 VAL CG1 C 13 20.671 0.000 . 1 . . . . 39 VAL CG1 . 18778 1 13 . 1 1 4 4 VAL N N 15 123.340 0.000 . 1 . . . . 39 VAL N . 18778 1 14 . 1 1 5 5 LYS H H 1 8.364 0.003 . 1 . . . . 40 LYS H . 18778 1 15 . 1 1 5 5 LYS CA C 13 56.017 0.000 . 1 . . . . 40 LYS CA . 18778 1 16 . 1 1 5 5 LYS CB C 13 33.171 0.000 . 1 . . . . 40 LYS CB . 18778 1 17 . 1 1 5 5 LYS CG C 13 24.683 0.000 . 1 . . . . 40 LYS CG . 18778 1 18 . 1 1 5 5 LYS CD C 13 29.075 0.000 . 1 . . . . 40 LYS CD . 18778 1 19 . 1 1 5 5 LYS CE C 13 41.955 0.000 . 1 . . . . 40 LYS CE . 18778 1 20 . 1 1 5 5 LYS N N 15 126.589 0.000 . 1 . . . . 40 LYS N . 18778 1 21 . 1 1 6 6 GLU H H 1 8.452 0.001 . 1 . . . . 41 GLU H . 18778 1 22 . 1 1 6 6 GLU HA H 1 4.311 0.000 . 1 . . . . 41 GLU HA . 18778 1 23 . 1 1 6 6 GLU HG2 H 1 2.238 0.000 . 1 . . . . 41 GLU HG2 . 18778 1 24 . 1 1 6 6 GLU CA C 13 55.806 0.000 . 1 . . . . 41 GLU CA . 18778 1 25 . 1 1 6 6 GLU CG C 13 36.507 0.000 . 1 . . . . 41 GLU CG . 18778 1 26 . 1 1 6 6 GLU N N 15 124.630 0.000 . 1 . . . . 41 GLU N . 18778 1 27 . 1 1 7 7 THR H H 1 8.081 0.002 . 1 . . . . 42 THR H . 18778 1 28 . 1 1 7 7 THR HA H 1 4.288 0.001 . 1 . . . . 42 THR HA . 18778 1 29 . 1 1 7 7 THR HB H 1 3.540 0.000 . 1 . . . . 42 THR HB . 18778 1 30 . 1 1 7 7 THR HG21 H 1 0.843 0.000 . 1 . . . . 42 THR QG2 . 18778 1 31 . 1 1 7 7 THR HG22 H 1 0.843 0.000 . 1 . . . . 42 THR QG2 . 18778 1 32 . 1 1 7 7 THR HG23 H 1 0.843 0.000 . 1 . . . . 42 THR QG2 . 18778 1 33 . 1 1 7 7 THR CA C 13 60.072 0.000 . 1 . . . . 42 THR CA . 18778 1 34 . 1 1 7 7 THR CB C 13 71.178 0.000 . 1 . . . . 42 THR CB . 18778 1 35 . 1 1 7 7 THR CG2 C 13 21.516 0.000 . 1 . . . . 42 THR CG2 . 18778 1 36 . 1 1 7 7 THR N N 15 115.502 0.000 . 1 . . . . 42 THR N . 18778 1 37 . 1 1 8 8 CYS H H 1 7.945 0.001 . 1 . . . . 43 CYS H . 18778 1 38 . 1 1 8 8 CYS HA H 1 4.027 0.001 . 1 . . . . 43 CYS HA . 18778 1 39 . 1 1 8 8 CYS HB2 H 1 3.332 0.000 . 1 . . . . 43 CYS HB2 . 18778 1 40 . 1 1 8 8 CYS HB3 H 1 2.198 0.000 . 1 . . . . 43 CYS HB3 . 18778 1 41 . 1 1 8 8 CYS CB C 13 31.661 0.000 . 1 . . . . 43 CYS CB . 18778 1 42 . 1 1 8 8 CYS N N 15 125.576 0.000 . 1 . . . . 43 CYS N . 18778 1 43 . 1 1 9 9 ALA H H 1 9.118 0.000 . 1 . . . . 44 ALA H . 18778 1 44 . 1 1 9 9 ALA HA H 1 3.950 0.000 . 1 . . . . 44 ALA HA . 18778 1 45 . 1 1 9 9 ALA HB1 H 1 0.848 0.000 . 1 . . . . 44 ALA QB . 18778 1 46 . 1 1 9 9 ALA HB2 H 1 0.848 0.000 . 1 . . . . 44 ALA QB . 18778 1 47 . 1 1 9 9 ALA HB3 H 1 0.848 0.000 . 1 . . . . 44 ALA QB . 18778 1 48 . 1 1 9 9 ALA CA C 13 54.296 0.000 . 1 . . . . 44 ALA CA . 18778 1 49 . 1 1 9 9 ALA CB C 13 18.401 0.000 . 1 . . . . 44 ALA CB . 18778 1 50 . 1 1 9 9 ALA N N 15 132.6 0.070 . 1 . . . . 44 ALA N . 18778 1 51 . 1 1 10 10 ALA H H 1 8.866 0.003 . 1 . . . . 45 ALA H . 18778 1 52 . 1 1 10 10 ALA HA H 1 4.902 0.000 . 1 . . . . 45 ALA HA . 18778 1 53 . 1 1 10 10 ALA HB1 H 1 1.851 0.000 . 1 . . . . 45 ALA QB . 18778 1 54 . 1 1 10 10 ALA HB2 H 1 1.851 0.000 . 1 . . . . 45 ALA QB . 18778 1 55 . 1 1 10 10 ALA HB3 H 1 1.851 0.000 . 1 . . . . 45 ALA QB . 18778 1 56 . 1 1 10 10 ALA CB C 13 20.893 0.000 . 1 . . . . 45 ALA CB . 18778 1 57 . 1 1 10 10 ALA N N 15 121.634 0.000 . 1 . . . . 45 ALA N . 18778 1 58 . 1 1 11 11 CYS H H 1 8.273 0.000 . 1 . . . . 46 CYS H . 18778 1 59 . 1 1 11 11 CYS HA H 1 5.000 0.000 . 1 . . . . 46 CYS HA . 18778 1 60 . 1 1 11 11 CYS HB2 H 1 3.348 0.000 . 1 . . . . 46 CYS HB2 . 18778 1 61 . 1 1 11 11 CYS HB3 H 1 3.002 0.000 . 1 . . . . 46 CYS HB3 . 18778 1 62 . 1 1 11 11 CYS CB C 13 31.577 0.000 . 1 . . . . 46 CYS CB . 18778 1 63 . 1 1 11 11 CYS N N 15 117.587 0.000 . 1 . . . . 46 CYS N . 18778 1 64 . 1 1 12 12 GLN H H 1 8.100 0.000 . 1 . . . . 47 GLN H . 18778 1 65 . 1 1 12 12 GLN HA H 1 4.023 0.001 . 1 . . . . 47 GLN HA . 18778 1 66 . 1 1 12 12 GLN HB2 H 1 2.409 0.000 . 1 . . . . 47 GLN HB2 . 18778 1 67 . 1 1 12 12 GLN HB3 H 1 2.341 0.000 . 1 . . . . 47 GLN HB3 . 18778 1 68 . 1 1 12 12 GLN HG2 H 1 2.255 0.000 . 1 . . . . 47 GLN HG2 . 18778 1 69 . 1 1 12 12 GLN HG3 H 1 2.205 0.000 . 1 . . . . 47 GLN HG3 . 18778 1 70 . 1 1 12 12 GLN CA C 13 57.970 0.000 . 1 . . . . 47 GLN CA . 18778 1 71 . 1 1 12 12 GLN CB C 13 25.749 0.000 . 1 . . . . 47 GLN CB . 18778 1 72 . 1 1 12 12 GLN CG C 13 34.195 0.000 . 1 . . . . 47 GLN CG . 18778 1 73 . 1 1 12 12 GLN N N 15 116.202 0.000 . 1 . . . . 47 GLN N . 18778 1 74 . 1 1 13 13 LYS H H 1 8.192 0.000 . 1 . . . . 48 LYS H . 18778 1 75 . 1 1 13 13 LYS CA C 13 55.268 0.000 . 1 . . . . 48 LYS CA . 18778 1 76 . 1 1 13 13 LYS CB C 13 34.279 0.000 . 1 . . . . 48 LYS CB . 18778 1 77 . 1 1 13 13 LYS CG C 13 25.496 0.000 . 1 . . . . 48 LYS CG . 18778 1 78 . 1 1 13 13 LYS CD C 13 28.747 0.000 . 1 . . . . 48 LYS CD . 18778 1 79 . 1 1 13 13 LYS CE C 13 42.261 0.000 . 1 . . . . 48 LYS CE . 18778 1 80 . 1 1 13 13 LYS N N 15 120.195 0.000 . 1 . . . . 48 LYS N . 18778 1 81 . 1 1 14 14 THR H H 1 8.445 0.001 . 1 . . . . 49 THR H . 18778 1 82 . 1 1 14 14 THR HA H 1 4.059 0.000 . 1 . . . . 49 THR HA . 18778 1 83 . 1 1 14 14 THR HB H 1 3.765 0.000 . 1 . . . . 49 THR HB . 18778 1 84 . 1 1 14 14 THR HG21 H 1 0.706 0.000 . 1 . . . . 49 THR QG2 . 18778 1 85 . 1 1 14 14 THR HG22 H 1 0.706 0.000 . 1 . . . . 49 THR QG2 . 18778 1 86 . 1 1 14 14 THR HG23 H 1 0.706 0.000 . 1 . . . . 49 THR QG2 . 18778 1 87 . 1 1 14 14 THR CA C 13 64.391 0.000 . 1 . . . . 49 THR CA . 18778 1 88 . 1 1 14 14 THR CB C 13 69.416 0.000 . 1 . . . . 49 THR CB . 18778 1 89 . 1 1 14 14 THR CG2 C 13 22.203 0.000 . 1 . . . . 49 THR CG2 . 18778 1 90 . 1 1 14 14 THR N N 15 118.501 0.000 . 1 . . . . 49 THR N . 18778 1 91 . 1 1 15 15 VAL H H 1 8.226 0.001 . 1 . . . . 50 VAL H . 18778 1 92 . 1 1 15 15 VAL HA H 1 3.863 0.000 . 1 . . . . 50 VAL HA . 18778 1 93 . 1 1 15 15 VAL HB H 1 1.250 0.000 . 1 . . . . 50 VAL HB . 18778 1 94 . 1 1 15 15 VAL HG11 H 1 0.504 0.000 . 1 . . . . 50 VAL QG1 . 18778 1 95 . 1 1 15 15 VAL HG12 H 1 0.504 0.000 . 1 . . . . 50 VAL QG1 . 18778 1 96 . 1 1 15 15 VAL HG13 H 1 0.504 0.000 . 1 . . . . 50 VAL QG1 . 18778 1 97 . 1 1 15 15 VAL HG21 H 1 -0.078 0.000 . 1 . . . . 50 VAL QG2 . 18778 1 98 . 1 1 15 15 VAL HG22 H 1 -0.078 0.000 . 1 . . . . 50 VAL QG2 . 18778 1 99 . 1 1 15 15 VAL HG23 H 1 -0.078 0.000 . 1 . . . . 50 VAL QG2 . 18778 1 100 . 1 1 15 15 VAL CA C 13 60.632 0.000 . 1 . . . . 50 VAL CA . 18778 1 101 . 1 1 15 15 VAL CB C 13 33.099 0.000 . 1 . . . . 50 VAL CB . 18778 1 102 . 1 1 15 15 VAL CG1 C 13 20.556 0.000 . 1 . . . . 50 VAL CG1 . 18778 1 103 . 1 1 15 15 VAL N N 15 129.304 0.000 . 1 . . . . 50 VAL N . 18778 1 104 . 1 1 16 16 TYR H H 1 9.396 0.001 . 1 . . . . 51 TYR H . 18778 1 105 . 1 1 16 16 TYR HB2 H 1 3.346 0.000 . 1 . . . . 51 TYR HB2 . 18778 1 106 . 1 1 16 16 TYR HB3 H 1 2.789 0.000 . 1 . . . . 51 TYR HB3 . 18778 1 107 . 1 1 16 16 TYR HD1 H 1 7.284 0.002 . 1 . . . . 51 TYR QD . 18778 1 108 . 1 1 16 16 TYR HD2 H 1 7.284 0.002 . 1 . . . . 51 TYR QD . 18778 1 109 . 1 1 16 16 TYR HE1 H 1 6.834 0.002 . 1 . . . . 51 TYR QE . 18778 1 110 . 1 1 16 16 TYR HE2 H 1 6.834 0.002 . 1 . . . . 51 TYR QE . 18778 1 111 . 1 1 16 16 TYR N N 15 131.92 0.030 . 1 . . . . 51 TYR N . 18778 1 112 . 1 1 17 17 PRO HA H 1 4.066 0.002 . 1 . . . . 52 PRO HA . 18778 1 113 . 1 1 17 17 PRO HB2 H 1 2.371 0.000 . 1 . . . . 52 PRO HB2 . 18778 1 114 . 1 1 17 17 PRO HB3 H 1 1.952 0.000 . 1 . . . . 52 PRO HB3 . 18778 1 115 . 1 1 17 17 PRO HG2 H 1 2.208 0.000 . 1 . . . . 52 PRO HG2 . 18778 1 116 . 1 1 17 17 PRO HG3 H 1 2.091 0.000 . 1 . . . . 52 PRO HG3 . 18778 1 117 . 1 1 17 17 PRO CA C 13 66.713 0.000 . 1 . . . . 52 PRO CA . 18778 1 118 . 1 1 17 17 PRO CB C 13 32.254 0.000 . 1 . . . . 52 PRO CB . 18778 1 119 . 1 1 17 17 PRO CG C 13 27.820 0.000 . 1 . . . . 52 PRO CG . 18778 1 120 . 1 1 17 17 PRO CD C 13 50.328 0.000 . 1 . . . . 52 PRO CD . 18778 1 121 . 1 1 18 18 MET H H 1 8.645 0.001 . 1 . . . . 53 MET H . 18778 1 122 . 1 1 18 18 MET HA H 1 4.386 0.000 . 1 . . . . 53 MET HA . 18778 1 123 . 1 1 18 18 MET HB2 H 1 2.183 0.000 . 1 . . . . 53 MET QB . 18778 1 124 . 1 1 18 18 MET HB3 H 1 2.183 0.000 . 1 . . . . 53 MET QB . 18778 1 125 . 1 1 18 18 MET HG2 H 1 2.712 0.000 . 1 . . . . 53 MET HG2 . 18778 1 126 . 1 1 18 18 MET HG3 H 1 2.609 0.000 . 1 . . . . 53 MET HG3 . 18778 1 127 . 1 1 18 18 MET CA C 13 57.761 0.042 . 1 . . . . 53 MET CA . 18778 1 128 . 1 1 18 18 MET CG C 13 32.507 0.000 . 1 . . . . 53 MET CG . 18778 1 129 . 1 1 18 18 MET N N 15 114.735 0.000 . 1 . . . . 53 MET N . 18778 1 130 . 1 1 19 19 GLU H H 1 7.902 0.001 . 1 . . . . 54 GLU H . 18778 1 131 . 1 1 19 19 GLU HA H 1 4.653 0.002 . 1 . . . . 54 GLU HA . 18778 1 132 . 1 1 19 19 GLU HB2 H 1 2.483 0.000 . 1 . . . . 54 GLU HB2 . 18778 1 133 . 1 1 19 19 GLU HB3 H 1 2.383 0.000 . 1 . . . . 54 GLU HB3 . 18778 1 134 . 1 1 19 19 GLU HG2 H 1 2.491 0.000 . 1 . . . . 54 GLU HG2 . 18778 1 135 . 1 1 19 19 GLU HG3 H 1 2.334 0.000 . 1 . . . . 54 GLU HG3 . 18778 1 136 . 1 1 19 19 GLU CA C 13 55.438 0.000 . 1 . . . . 54 GLU CA . 18778 1 137 . 1 1 19 19 GLU CG C 13 36.857 0.000 . 1 . . . . 54 GLU CG . 18778 1 138 . 1 1 19 19 GLU N N 15 118.093 0.000 . 1 . . . . 54 GLU N . 18778 1 139 . 1 1 20 20 ARG H H 1 6.904 0.002 . 1 . . . . 55 ARG H . 18778 1 140 . 1 1 20 20 ARG HA H 1 3.950 0.001 . 1 . . . . 55 ARG HA . 18778 1 141 . 1 1 20 20 ARG HB2 H 1 1.668 0.000 . 1 . . . . 55 ARG HB2 . 18778 1 142 . 1 1 20 20 ARG HB3 H 1 1.603 0.000 . 1 . . . . 55 ARG HB3 . 18778 1 143 . 1 1 20 20 ARG HG2 H 1 1.321 0.000 . 1 . . . . 55 ARG HG2 . 18778 1 144 . 1 1 20 20 ARG HG3 H 1 1.174 0.000 . 1 . . . . 55 ARG HG3 . 18778 1 145 . 1 1 20 20 ARG CB C 13 32.465 0.000 . 1 . . . . 55 ARG CB . 18778 1 146 . 1 1 20 20 ARG CG C 13 27.482 0.000 . 1 . . . . 55 ARG CG . 18778 1 147 . 1 1 20 20 ARG CD C 13 43.656 0.000 . 1 . . . . 55 ARG CD . 18778 1 148 . 1 1 20 20 ARG N N 15 121.445 0.000 . 1 . . . . 55 ARG N . 18778 1 149 . 1 1 21 21 LEU H H 1 8.895 0.001 . 1 . . . . 56 LEU H . 18778 1 150 . 1 1 21 21 LEU HA H 1 4.403 0.000 . 1 . . . . 56 LEU HA . 18778 1 151 . 1 1 21 21 LEU HB2 H 1 1.415 0.001 . 1 . . . . 56 LEU HB2 . 18778 1 152 . 1 1 21 21 LEU HB3 H 1 1.250 0.000 . 1 . . . . 56 LEU HB3 . 18778 1 153 . 1 1 21 21 LEU HG H 1 1.250 0.000 . 1 . . . . 56 LEU HG . 18778 1 154 . 1 1 21 21 LEU HD11 H 1 0.624 0.003 . 1 . . . . 56 LEU QD1 . 18778 1 155 . 1 1 21 21 LEU HD12 H 1 0.624 0.003 . 1 . . . . 56 LEU QD1 . 18778 1 156 . 1 1 21 21 LEU HD13 H 1 0.624 0.003 . 1 . . . . 56 LEU QD1 . 18778 1 157 . 1 1 21 21 LEU HD21 H 1 0.021 0.001 . 1 . . . . 56 LEU QD2 . 18778 1 158 . 1 1 21 21 LEU HD22 H 1 0.021 0.001 . 1 . . . . 56 LEU QD2 . 18778 1 159 . 1 1 21 21 LEU HD23 H 1 0.021 0.001 . 1 . . . . 56 LEU QD2 . 18778 1 160 . 1 1 21 21 LEU CA C 13 54.862 0.000 . 1 . . . . 56 LEU CA . 18778 1 161 . 1 1 21 21 LEU CB C 13 44.558 0.000 . 1 . . . . 56 LEU CB . 18778 1 162 . 1 1 21 21 LEU CG C 13 27.624 0.000 . 1 . . . . 56 LEU CG . 18778 1 163 . 1 1 21 21 LEU CD1 C 13 26.062 0.000 . 1 . . . . 56 LEU CD1 . 18778 1 164 . 1 1 21 21 LEU CD2 C 13 24.668 0.000 . 1 . . . . 56 LEU CD2 . 18778 1 165 . 1 1 21 21 LEU N N 15 131.74 0.080 . 1 . . . . 56 LEU N . 18778 1 166 . 1 1 22 22 VAL H H 1 8.198 0.002 . 1 . . . . 57 VAL H . 18778 1 167 . 1 1 22 22 VAL HA H 1 4.710 0.000 . 1 . . . . 57 VAL HA . 18778 1 168 . 1 1 22 22 VAL HB H 1 1.788 0.000 . 1 . . . . 57 VAL HB . 18778 1 169 . 1 1 22 22 VAL HG11 H 1 0.750 0.003 . 1 . . . . 57 VAL QG1 . 18778 1 170 . 1 1 22 22 VAL HG12 H 1 0.750 0.003 . 1 . . . . 57 VAL QG1 . 18778 1 171 . 1 1 22 22 VAL HG13 H 1 0.750 0.003 . 1 . . . . 57 VAL QG1 . 18778 1 172 . 1 1 22 22 VAL HG21 H 1 0.706 0.003 . 1 . . . . 57 VAL QG2 . 18778 1 173 . 1 1 22 22 VAL HG22 H 1 0.706 0.003 . 1 . . . . 57 VAL QG2 . 18778 1 174 . 1 1 22 22 VAL HG23 H 1 0.706 0.003 . 1 . . . . 57 VAL QG2 . 18778 1 175 . 1 1 22 22 VAL CA C 13 60.808 0.000 . 1 . . . . 57 VAL CA . 18778 1 176 . 1 1 22 22 VAL CB C 13 32.641 0.000 . 1 . . . . 57 VAL CB . 18778 1 177 . 1 1 22 22 VAL CG1 C 13 20.734 0.000 . 1 . . . . 57 VAL CG1 . 18778 1 178 . 1 1 22 22 VAL N N 15 126.394 0.000 . 1 . . . . 57 VAL N . 18778 1 179 . 1 1 23 23 ALA H H 1 8.744 0.001 . 1 . . . . 58 ALA H . 18778 1 180 . 1 1 23 23 ALA HA H 1 4.383 0.000 . 1 . . . . 58 ALA HA . 18778 1 181 . 1 1 23 23 ALA HB1 H 1 0.481 0.000 . 1 . . . . 58 ALA QB . 18778 1 182 . 1 1 23 23 ALA HB2 H 1 0.481 0.000 . 1 . . . . 58 ALA QB . 18778 1 183 . 1 1 23 23 ALA HB3 H 1 0.481 0.000 . 1 . . . . 58 ALA QB . 18778 1 184 . 1 1 23 23 ALA CB C 13 20.859 0.000 . 1 . . . . 58 ALA CB . 18778 1 185 . 1 1 23 23 ALA N N 15 132.2 0.060 . 1 . . . . 58 ALA N . 18778 1 186 . 1 1 24 24 ASP H H 1 8.831 0.000 . 1 . . . . 59 ASP H . 18778 1 187 . 1 1 24 24 ASP HA H 1 4.143 0.001 . 1 . . . . 59 ASP HA . 18778 1 188 . 1 1 24 24 ASP HB2 H 1 3.036 0.000 . 1 . . . . 59 ASP HB2 . 18778 1 189 . 1 1 24 24 ASP HB3 H 1 2.823 0.000 . 1 . . . . 59 ASP HB3 . 18778 1 190 . 1 1 24 24 ASP CA C 13 56.247 0.000 . 1 . . . . 59 ASP CA . 18778 1 191 . 1 1 24 24 ASP CB C 13 39.397 0.000 . 1 . . . . 59 ASP CB . 18778 1 192 . 1 1 24 24 ASP N N 15 123.799 0.000 . 1 . . . . 59 ASP N . 18778 1 193 . 1 1 25 25 LYS H H 1 8.162 0.001 . 1 . . . . 60 LYS H . 18778 1 194 . 1 1 25 25 LYS HA H 1 3.770 0.004 . 1 . . . . 60 LYS HA . 18778 1 195 . 1 1 25 25 LYS HB2 H 1 2.071 0.000 . 1 . . . . 60 LYS HB2 . 18778 1 196 . 1 1 25 25 LYS HB3 H 1 1.960 0.000 . 1 . . . . 60 LYS HB3 . 18778 1 197 . 1 1 25 25 LYS HG2 H 1 1.392 0.000 . 1 . . . . 60 LYS HG2 . 18778 1 198 . 1 1 25 25 LYS HG3 H 1 1.332 0.000 . 1 . . . . 60 LYS HG3 . 18778 1 199 . 1 1 25 25 LYS CA C 13 57.936 0.000 . 1 . . . . 60 LYS CA . 18778 1 200 . 1 1 25 25 LYS CB C 13 31.036 0.000 . 1 . . . . 60 LYS CB . 18778 1 201 . 1 1 25 25 LYS CG C 13 25.377 0.000 . 1 . . . . 60 LYS CG . 18778 1 202 . 1 1 25 25 LYS CD C 13 29.009 0.000 . 1 . . . . 60 LYS CD . 18778 1 203 . 1 1 25 25 LYS CE C 13 42.058 0.000 . 1 . . . . 60 LYS CE . 18778 1 204 . 1 1 25 25 LYS N N 15 112.795 0.000 . 1 . . . . 60 LYS N . 18778 1 205 . 1 1 26 26 LEU H H 1 8.150 0.001 . 1 . . . . 61 LEU H . 18778 1 206 . 1 1 26 26 LEU HA H 1 4.379 0.002 . 1 . . . . 61 LEU HA . 18778 1 207 . 1 1 26 26 LEU HB2 H 1 2.101 0.002 . 1 . . . . 61 LEU HB2 . 18778 1 208 . 1 1 26 26 LEU HB3 H 1 0.897 0.010 . 1 . . . . 61 LEU HB3 . 18778 1 209 . 1 1 26 26 LEU HG H 1 1.771 0.001 . 1 . . . . 61 LEU HG . 18778 1 210 . 1 1 26 26 LEU HD11 H 1 1.138 0.000 . 1 . . . . 61 LEU QD1 . 18778 1 211 . 1 1 26 26 LEU HD12 H 1 1.138 0.000 . 1 . . . . 61 LEU QD1 . 18778 1 212 . 1 1 26 26 LEU HD13 H 1 1.138 0.000 . 1 . . . . 61 LEU QD1 . 18778 1 213 . 1 1 26 26 LEU HD21 H 1 0.869 0.000 . 1 . . . . 61 LEU QD2 . 18778 1 214 . 1 1 26 26 LEU HD22 H 1 0.869 0.000 . 1 . . . . 61 LEU QD2 . 18778 1 215 . 1 1 26 26 LEU HD23 H 1 0.869 0.000 . 1 . . . . 61 LEU QD2 . 18778 1 216 . 1 1 26 26 LEU CA C 13 54.093 0.000 . 1 . . . . 61 LEU CA . 18778 1 217 . 1 1 26 26 LEU CB C 13 44.212 0.000 . 1 . . . . 61 LEU CB . 18778 1 218 . 1 1 26 26 LEU CD1 C 13 26.095 0.000 . 1 . . . . 61 LEU CD1 . 18778 1 219 . 1 1 26 26 LEU CD2 C 13 22.759 0.000 . 1 . . . . 61 LEU CD2 . 18778 1 220 . 1 1 26 26 LEU N N 15 124.167 0.000 . 1 . . . . 61 LEU N . 18778 1 221 . 1 1 27 27 ILE H H 1 7.811 0.000 . 1 . . . . 62 ILE H . 18778 1 222 . 1 1 27 27 ILE HA H 1 4.459 0.001 . 1 . . . . 62 ILE HA . 18778 1 223 . 1 1 27 27 ILE HB H 1 1.597 0.000 . 1 . . . . 62 ILE HB . 18778 1 224 . 1 1 27 27 ILE HG12 H 1 1.225 0.000 . 1 . . . . 62 ILE HG12 . 18778 1 225 . 1 1 27 27 ILE HG13 H 1 1.088 0.003 . 1 . . . . 62 ILE HG13 . 18778 1 226 . 1 1 27 27 ILE HG21 H 1 0.531 0.002 . 1 . . . . 62 ILE QG2 . 18778 1 227 . 1 1 27 27 ILE HG22 H 1 0.531 0.002 . 1 . . . . 62 ILE QG2 . 18778 1 228 . 1 1 27 27 ILE HG23 H 1 0.531 0.002 . 1 . . . . 62 ILE QG2 . 18778 1 229 . 1 1 27 27 ILE HD11 H 1 0.627 0.002 . 1 . . . . 62 ILE QD1 . 18778 1 230 . 1 1 27 27 ILE HD12 H 1 0.627 0.002 . 1 . . . . 62 ILE QD1 . 18778 1 231 . 1 1 27 27 ILE HD13 H 1 0.627 0.002 . 1 . . . . 62 ILE QD1 . 18778 1 232 . 1 1 27 27 ILE CA C 13 59.330 0.000 . 1 . . . . 62 ILE CA . 18778 1 233 . 1 1 27 27 ILE CB C 13 38.004 0.000 . 1 . . . . 62 ILE CB . 18778 1 234 . 1 1 27 27 ILE CG1 C 13 27.911 0.000 . 1 . . . . 62 ILE CG1 . 18778 1 235 . 1 1 27 27 ILE CG2 C 13 18.409 0.000 . 1 . . . . 62 ILE CG2 . 18778 1 236 . 1 1 27 27 ILE CD1 C 13 12.582 0.000 . 1 . . . . 62 ILE CD1 . 18778 1 237 . 1 1 27 27 ILE N N 15 121.164 0.000 . 1 . . . . 62 ILE N . 18778 1 238 . 1 1 28 28 PHE H H 1 9.064 0.000 . 1 . . . . 63 PHE H . 18778 1 239 . 1 1 28 28 PHE HA H 1 5.604 0.001 . 1 . . . . 63 PHE HA . 18778 1 240 . 1 1 28 28 PHE HB2 H 1 3.272 0.001 . 1 . . . . 63 PHE HB2 . 18778 1 241 . 1 1 28 28 PHE HB3 H 1 2.203 0.002 . 1 . . . . 63 PHE HB3 . 18778 1 242 . 1 1 28 28 PHE HD1 H 1 6.723 0.002 . 1 . . . . 63 PHE QD . 18778 1 243 . 1 1 28 28 PHE HD2 H 1 6.723 0.002 . 1 . . . . 63 PHE QD . 18778 1 244 . 1 1 28 28 PHE HE1 H 1 6.793 0.003 . 1 . . . . 63 PHE QE . 18778 1 245 . 1 1 28 28 PHE HE2 H 1 6.793 0.003 . 1 . . . . 63 PHE QE . 18778 1 246 . 1 1 28 28 PHE HZ H 1 6.604 0.001 . 1 . . . . 63 PHE HZ . 18778 1 247 . 1 1 28 28 PHE CA C 13 56.096 0.000 . 1 . . . . 63 PHE CA . 18778 1 248 . 1 1 28 28 PHE CB C 13 43.512 0.000 . 1 . . . . 63 PHE CB . 18778 1 249 . 1 1 28 28 PHE N N 15 123.178 0.000 . 1 . . . . 63 PHE N . 18778 1 250 . 1 1 29 29 HIS H H 1 8.387 0.000 . 1 . . . . 64 HIS H . 18778 1 251 . 1 1 29 29 HIS HB2 H 1 3.694 0.000 . 1 . . . . 64 HIS HB2 . 18778 1 252 . 1 1 29 29 HIS HB3 H 1 3.534 0.000 . 1 . . . . 64 HIS HB3 . 18778 1 253 . 1 1 29 29 HIS HD2 H 1 7.528 0.001 . 1 . . . . 64 HIS HD2 . 18778 1 254 . 1 1 29 29 HIS HE1 H 1 7.192 0.000 . 1 . . . . 64 HIS HE1 . 18778 1 255 . 1 1 29 29 HIS CB C 13 30.716 0.000 . 1 . . . . 64 HIS CB . 18778 1 256 . 1 1 29 29 HIS N N 15 118.003 0.000 . 1 . . . . 64 HIS N . 18778 1 257 . 1 1 30 30 ASN H H 1 9.420 0.000 . 1 . . . . 65 ASN H . 18778 1 258 . 1 1 30 30 ASN HA H 1 4.191 0.000 . 1 . . . . 65 ASN HA . 18778 1 259 . 1 1 30 30 ASN HB2 H 1 2.855 0.000 . 1 . . . . 65 ASN HB2 . 18778 1 260 . 1 1 30 30 ASN HB3 H 1 2.798 0.000 . 1 . . . . 65 ASN HB3 . 18778 1 261 . 1 1 30 30 ASN CA C 13 57.786 0.000 . 1 . . . . 65 ASN CA . 18778 1 262 . 1 1 30 30 ASN CB C 13 37.980 0.000 . 1 . . . . 65 ASN CB . 18778 1 263 . 1 1 30 30 ASN N N 15 126.211 0.000 . 1 . . . . 65 ASN N . 18778 1 264 . 1 1 31 31 SER H H 1 8.623 0.001 . 1 . . . . 66 SER H . 18778 1 265 . 1 1 31 31 SER HA H 1 4.152 0.000 . 1 . . . . 66 SER HA . 18778 1 266 . 1 1 31 31 SER HB2 H 1 4.008 0.000 . 1 . . . . 66 SER HB2 . 18778 1 267 . 1 1 31 31 SER HB3 H 1 3.893 0.000 . 1 . . . . 66 SER HB3 . 18778 1 268 . 1 1 31 31 SER CA C 13 60.277 0.000 . 1 . . . . 66 SER CA . 18778 1 269 . 1 1 31 31 SER CB C 13 63.022 0.000 . 1 . . . . 66 SER CB . 18778 1 270 . 1 1 31 31 SER N N 15 111.576 0.000 . 1 . . . . 66 SER N . 18778 1 271 . 1 1 32 32 CYS H H 1 7.819 0.001 . 1 . . . . 67 CYS H . 18778 1 272 . 1 1 32 32 CYS HA H 1 4.409 0.001 . 1 . . . . 67 CYS HA . 18778 1 273 . 1 1 32 32 CYS HB2 H 1 3.456 0.000 . 1 . . . . 67 CYS HB2 . 18778 1 274 . 1 1 32 32 CYS HB3 H 1 3.258 0.000 . 1 . . . . 67 CYS HB3 . 18778 1 275 . 1 1 32 32 CYS CB C 13 31.609 0.000 . 1 . . . . 67 CYS CB . 18778 1 276 . 1 1 32 32 CYS N N 15 119.147 0.000 . 1 . . . . 67 CYS N . 18778 1 277 . 1 1 33 33 PHE H H 1 7.298 0.000 . 1 . . . . 68 PHE H . 18778 1 278 . 1 1 33 33 PHE HA H 1 4.103 0.001 . 1 . . . . 68 PHE HA . 18778 1 279 . 1 1 33 33 PHE HB2 H 1 2.955 0.002 . 1 . . . . 68 PHE HB2 . 18778 1 280 . 1 1 33 33 PHE HB3 H 1 2.006 0.000 . 1 . . . . 68 PHE HB3 . 18778 1 281 . 1 1 33 33 PHE HD1 H 1 5.653 0.002 . 1 . . . . 68 PHE QD . 18778 1 282 . 1 1 33 33 PHE HD2 H 1 5.653 0.002 . 1 . . . . 68 PHE QD . 18778 1 283 . 1 1 33 33 PHE HE1 H 1 5.616 0.000 . 1 . . . . 68 PHE QE . 18778 1 284 . 1 1 33 33 PHE HE2 H 1 5.616 0.000 . 1 . . . . 68 PHE QE . 18778 1 285 . 1 1 33 33 PHE HZ H 1 5.460 0.001 . 1 . . . . 68 PHE HZ . 18778 1 286 . 1 1 33 33 PHE CA C 13 56.018 0.000 . 1 . . . . 68 PHE CA . 18778 1 287 . 1 1 33 33 PHE CB C 13 37.141 0.000 . 1 . . . . 68 PHE CB . 18778 1 288 . 1 1 33 33 PHE N N 15 125.267 0.000 . 1 . . . . 68 PHE N . 18778 1 289 . 1 1 34 34 CYS H H 1 7.264 0.000 . 1 . . . . 69 CYS H . 18778 1 290 . 1 1 34 34 CYS HA H 1 4.995 0.003 . 1 . . . . 69 CYS HA . 18778 1 291 . 1 1 34 34 CYS HB2 H 1 2.354 0.000 . 1 . . . . 69 CYS HB2 . 18778 1 292 . 1 1 34 34 CYS HB3 H 1 2.277 0.000 . 1 . . . . 69 CYS HB3 . 18778 1 293 . 1 1 34 34 CYS CB C 13 32.242 0.000 . 1 . . . . 69 CYS CB . 18778 1 294 . 1 1 34 34 CYS N N 15 120.880 0.000 . 1 . . . . 69 CYS N . 18778 1 295 . 1 1 35 35 CYS H H 1 8.390 0.000 . 1 . . . . 70 CYS H . 18778 1 296 . 1 1 35 35 CYS HA H 1 4.187 0.002 . 1 . . . . 70 CYS HA . 18778 1 297 . 1 1 35 35 CYS HB2 H 1 3.533 0.000 . 1 . . . . 70 CYS HB2 . 18778 1 298 . 1 1 35 35 CYS HB3 H 1 2.936 0.000 . 1 . . . . 70 CYS HB3 . 18778 1 299 . 1 1 35 35 CYS CB C 13 32.284 0.000 . 1 . . . . 70 CYS CB . 18778 1 300 . 1 1 35 35 CYS N N 15 123.138 0.000 . 1 . . . . 70 CYS N . 18778 1 301 . 1 1 36 36 LYS H H 1 9.464 0.000 . 1 . . . . 71 LYS H . 18778 1 302 . 1 1 36 36 LYS HA H 1 3.994 0.001 . 1 . . . . 71 LYS HA . 18778 1 303 . 1 1 36 36 LYS HB2 H 1 1.922 0.000 . 1 . . . . 71 LYS HB2 . 18778 1 304 . 1 1 36 36 LYS HB3 H 1 1.288 0.000 . 1 . . . . 71 LYS HB3 . 18778 1 305 . 1 1 36 36 LYS HG2 H 1 1.451 0.000 . 1 . . . . 71 LYS HG2 . 18778 1 306 . 1 1 36 36 LYS HG3 H 1 1.416 0.000 . 1 . . . . 71 LYS HG3 . 18778 1 307 . 1 1 36 36 LYS HD2 H 1 1.789 0.000 . 1 . . . . 71 LYS HD2 . 18778 1 308 . 1 1 36 36 LYS HD3 H 1 1.672 0.000 . 1 . . . . 71 LYS HD3 . 18778 1 309 . 1 1 36 36 LYS HE2 H 1 3.050 0.001 . 1 . . . . 71 LYS QE . 18778 1 310 . 1 1 36 36 LYS HE3 H 1 3.050 0.001 . 1 . . . . 71 LYS QE . 18778 1 311 . 1 1 36 36 LYS CA C 13 58.678 0.000 . 1 . . . . 71 LYS CA . 18778 1 312 . 1 1 36 36 LYS CB C 13 32.327 0.000 . 1 . . . . 71 LYS CB . 18778 1 313 . 1 1 36 36 LYS CG C 13 24.768 0.000 . 1 . . . . 71 LYS CG . 18778 1 314 . 1 1 36 36 LYS CD C 13 28.948 0.000 . 1 . . . . 71 LYS CD . 18778 1 315 . 1 1 36 36 LYS CE C 13 42.504 0.000 . 1 . . . . 71 LYS CE . 18778 1 316 . 1 1 36 36 LYS N N 15 134.14 0.030 . 1 . . . . 71 LYS N . 18778 1 317 . 1 1 37 37 HIS H H 1 8.785 0.002 . 1 . . . . 72 HIS H . 18778 1 318 . 1 1 37 37 HIS HA H 1 4.524 0.000 . 1 . . . . 72 HIS HA . 18778 1 319 . 1 1 37 37 HIS HB2 H 1 2.970 0.001 . 1 . . . . 72 HIS QB . 18778 1 320 . 1 1 37 37 HIS HB3 H 1 2.970 0.001 . 1 . . . . 72 HIS QB . 18778 1 321 . 1 1 37 37 HIS HD2 H 1 5.281 0.000 . 1 . . . . 72 HIS HD2 . 18778 1 322 . 1 1 37 37 HIS HE1 H 1 7.591 0.000 . 1 . . . . 72 HIS HE1 . 18778 1 323 . 1 1 37 37 HIS CB C 13 32.833 0.000 . 1 . . . . 72 HIS CB . 18778 1 324 . 1 1 37 37 HIS N N 15 118.692 0.000 . 1 . . . . 72 HIS N . 18778 1 325 . 1 1 38 38 CYS H H 1 8.300 0.000 . 1 . . . . 73 CYS H . 18778 1 326 . 1 1 38 38 CYS HA H 1 4.687 0.001 . 1 . . . . 73 CYS HA . 18778 1 327 . 1 1 38 38 CYS HB2 H 1 3.502 0.000 . 1 . . . . 73 CYS HB2 . 18778 1 328 . 1 1 38 38 CYS HB3 H 1 2.643 0.000 . 1 . . . . 73 CYS HB3 . 18778 1 329 . 1 1 38 38 CYS N N 15 116.896 0.000 . 1 . . . . 73 CYS N . 18778 1 330 . 1 1 39 39 HIS HA H 1 4.360 0.000 . 1 . . . . 74 HIS HA . 18778 1 331 . 1 1 39 39 HIS HB2 H 1 3.458 0.001 . 1 . . . . 74 HIS QB . 18778 1 332 . 1 1 39 39 HIS HB3 H 1 3.458 0.001 . 1 . . . . 74 HIS QB . 18778 1 333 . 1 1 39 39 HIS HD2 H 1 7.033 0.000 . 1 . . . . 74 HIS HD2 . 18778 1 334 . 1 1 39 39 HIS CB C 13 27.307 0.000 . 1 . . . . 74 HIS CB . 18778 1 335 . 1 1 40 40 THR H H 1 8.325 0.000 . 1 . . . . 75 THR H . 18778 1 336 . 1 1 40 40 THR HA H 1 4.326 0.000 . 1 . . . . 75 THR HA . 18778 1 337 . 1 1 40 40 THR HB H 1 4.340 0.000 . 1 . . . . 75 THR HB . 18778 1 338 . 1 1 40 40 THR HG21 H 1 1.159 0.000 . 1 . . . . 75 THR QG2 . 18778 1 339 . 1 1 40 40 THR HG22 H 1 1.159 0.000 . 1 . . . . 75 THR QG2 . 18778 1 340 . 1 1 40 40 THR HG23 H 1 1.159 0.000 . 1 . . . . 75 THR QG2 . 18778 1 341 . 1 1 40 40 THR CA C 13 63.444 0.000 . 1 . . . . 75 THR CA . 18778 1 342 . 1 1 40 40 THR CB C 13 69.307 0.000 . 1 . . . . 75 THR CB . 18778 1 343 . 1 1 40 40 THR CG2 C 13 21.044 0.000 . 1 . . . . 75 THR CG2 . 18778 1 344 . 1 1 40 40 THR N N 15 119.003 0.000 . 1 . . . . 75 THR N . 18778 1 345 . 1 1 41 41 LYS H H 1 8.417 0.000 . 1 . . . . 76 LYS H . 18778 1 346 . 1 1 41 41 LYS CA C 13 57.795 0.000 . 1 . . . . 76 LYS CA . 18778 1 347 . 1 1 41 41 LYS CB C 13 32.162 0.000 . 1 . . . . 76 LYS CB . 18778 1 348 . 1 1 41 41 LYS CG C 13 24.687 0.000 . 1 . . . . 76 LYS CG . 18778 1 349 . 1 1 41 41 LYS CD C 13 29.037 0.000 . 1 . . . . 76 LYS CD . 18778 1 350 . 1 1 41 41 LYS CE C 13 41.959 0.000 . 1 . . . . 76 LYS CE . 18778 1 351 . 1 1 41 41 LYS N N 15 128.128 0.000 . 1 . . . . 76 LYS N . 18778 1 352 . 1 1 42 42 LEU H H 1 8.090 0.002 . 1 . . . . 77 LEU H . 18778 1 353 . 1 1 42 42 LEU HA H 1 4.318 0.005 . 1 . . . . 77 LEU HA . 18778 1 354 . 1 1 42 42 LEU HB2 H 1 0.484 0.000 . 1 . . . . 77 LEU HB2 . 18778 1 355 . 1 1 42 42 LEU HB3 H 1 0.130 0.000 . 1 . . . . 77 LEU HB3 . 18778 1 356 . 1 1 42 42 LEU HG H 1 0.962 0.001 . 1 . . . . 77 LEU HG . 18778 1 357 . 1 1 42 42 LEU HD11 H 1 -0.260 0.001 . 1 . . . . 77 LEU QD1 . 18778 1 358 . 1 1 42 42 LEU HD12 H 1 -0.260 0.001 . 1 . . . . 77 LEU QD1 . 18778 1 359 . 1 1 42 42 LEU HD13 H 1 -0.260 0.001 . 1 . . . . 77 LEU QD1 . 18778 1 360 . 1 1 42 42 LEU HD21 H 1 0.605 0.002 . 1 . . . . 77 LEU QD2 . 18778 1 361 . 1 1 42 42 LEU HD22 H 1 0.605 0.002 . 1 . . . . 77 LEU QD2 . 18778 1 362 . 1 1 42 42 LEU HD23 H 1 0.605 0.002 . 1 . . . . 77 LEU QD2 . 18778 1 363 . 1 1 42 42 LEU CA C 13 53.276 0.000 . 1 . . . . 77 LEU CA . 18778 1 364 . 1 1 42 42 LEU CB C 13 42.128 0.000 . 1 . . . . 77 LEU CB . 18778 1 365 . 1 1 42 42 LEU CD1 C 13 25.034 0.000 . 1 . . . . 77 LEU CD1 . 18778 1 366 . 1 1 42 42 LEU CD2 C 13 21.900 0.000 . 1 . . . . 77 LEU CD2 . 18778 1 367 . 1 1 42 42 LEU N N 15 126.747 0.000 . 1 . . . . 77 LEU N . 18778 1 368 . 1 1 43 43 SER H H 1 7.923 0.002 . 1 . . . . 78 SER H . 18778 1 369 . 1 1 43 43 SER HA H 1 4.816 0.000 . 1 . . . . 78 SER HA . 18778 1 370 . 1 1 43 43 SER HB2 H 1 3.925 0.000 . 1 . . . . 78 SER HB2 . 18778 1 371 . 1 1 43 43 SER HB3 H 1 3.872 0.000 . 1 . . . . 78 SER HB3 . 18778 1 372 . 1 1 43 43 SER CA C 13 56.359 0.000 . 1 . . . . 78 SER CA . 18778 1 373 . 1 1 43 43 SER CB C 13 65.819 0.000 . 1 . . . . 78 SER CB . 18778 1 374 . 1 1 43 43 SER N N 15 113.597 0.000 . 1 . . . . 78 SER N . 18778 1 375 . 1 1 44 44 LEU H H 1 8.924 0.002 . 1 . . . . 79 LEU H . 18778 1 376 . 1 1 44 44 LEU HA H 1 4.325 0.001 . 1 . . . . 79 LEU HA . 18778 1 377 . 1 1 44 44 LEU HB2 H 1 1.816 0.000 . 1 . . . . 79 LEU HB2 . 18778 1 378 . 1 1 44 44 LEU HB3 H 1 1.696 0.000 . 1 . . . . 79 LEU HB3 . 18778 1 379 . 1 1 44 44 LEU HG H 1 1.810 0.000 . 1 . . . . 79 LEU HG . 18778 1 380 . 1 1 44 44 LEU HD11 H 1 1.028 0.000 . 1 . . . . 79 LEU QD1 . 18778 1 381 . 1 1 44 44 LEU HD12 H 1 1.028 0.000 . 1 . . . . 79 LEU QD1 . 18778 1 382 . 1 1 44 44 LEU HD13 H 1 1.028 0.000 . 1 . . . . 79 LEU QD1 . 18778 1 383 . 1 1 44 44 LEU HD21 H 1 0.909 0.000 . 1 . . . . 79 LEU QD2 . 18778 1 384 . 1 1 44 44 LEU HD22 H 1 0.909 0.000 . 1 . . . . 79 LEU QD2 . 18778 1 385 . 1 1 44 44 LEU HD23 H 1 0.909 0.000 . 1 . . . . 79 LEU QD2 . 18778 1 386 . 1 1 44 44 LEU N N 15 124.199 0.000 . 1 . . . . 79 LEU N . 18778 1 387 . 1 1 45 45 GLY CA C 13 45.591 0.000 . 1 . . . . 80 GLY CA . 18778 1 388 . 1 1 46 46 SER H H 1 7.969 0.000 . 1 . . . . 81 SER H . 18778 1 389 . 1 1 46 46 SER HA H 1 4.766 0.001 . 1 . . . . 81 SER HA . 18778 1 390 . 1 1 46 46 SER HB2 H 1 3.939 0.000 . 1 . . . . 81 SER HB2 . 18778 1 391 . 1 1 46 46 SER HB3 H 1 3.874 0.000 . 1 . . . . 81 SER HB3 . 18778 1 392 . 1 1 46 46 SER CA C 13 57.260 0.000 . 1 . . . . 81 SER CA . 18778 1 393 . 1 1 46 46 SER CB C 13 64.228 0.000 . 1 . . . . 81 SER CB . 18778 1 394 . 1 1 46 46 SER N N 15 114.960 0.000 . 1 . . . . 81 SER N . 18778 1 395 . 1 1 47 47 TYR H H 1 7.745 0.000 . 1 . . . . 82 TYR H . 18778 1 396 . 1 1 47 47 TYR HA H 1 5.364 0.001 . 1 . . . . 82 TYR HA . 18778 1 397 . 1 1 47 47 TYR HB2 H 1 3.021 0.000 . 1 . . . . 82 TYR HB2 . 18778 1 398 . 1 1 47 47 TYR HB3 H 1 2.820 0.001 . 1 . . . . 82 TYR HB3 . 18778 1 399 . 1 1 47 47 TYR HD1 H 1 7.198 0.001 . 1 . . . . 82 TYR QD . 18778 1 400 . 1 1 47 47 TYR HD2 H 1 7.198 0.001 . 1 . . . . 82 TYR QD . 18778 1 401 . 1 1 47 47 TYR HE1 H 1 7.010 0.000 . 1 . . . . 82 TYR QE . 18778 1 402 . 1 1 47 47 TYR HE2 H 1 7.010 0.000 . 1 . . . . 82 TYR QE . 18778 1 403 . 1 1 47 47 TYR CA C 13 55.866 0.000 . 1 . . . . 82 TYR CA . 18778 1 404 . 1 1 47 47 TYR CB C 13 42.986 0.000 . 1 . . . . 82 TYR CB . 18778 1 405 . 1 1 47 47 TYR N N 15 121.102 0.000 . 1 . . . . 82 TYR N . 18778 1 406 . 1 1 48 48 ALA H H 1 9.204 0.001 . 1 . . . . 83 ALA H . 18778 1 407 . 1 1 48 48 ALA HA H 1 4.209 0.000 . 1 . . . . 83 ALA HA . 18778 1 408 . 1 1 48 48 ALA HB1 H 1 0.443 0.000 . 1 . . . . 83 ALA QB . 18778 1 409 . 1 1 48 48 ALA HB2 H 1 0.443 0.000 . 1 . . . . 83 ALA QB . 18778 1 410 . 1 1 48 48 ALA HB3 H 1 0.443 0.000 . 1 . . . . 83 ALA QB . 18778 1 411 . 1 1 48 48 ALA CB C 13 21.995 0.000 . 1 . . . . 83 ALA CB . 18778 1 412 . 1 1 48 48 ALA N N 15 124.926 0.000 . 1 . . . . 83 ALA N . 18778 1 413 . 1 1 49 49 ALA H H 1 8.260 0.000 . 1 . . . . 84 ALA H . 18778 1 414 . 1 1 49 49 ALA HA H 1 5.359 0.000 . 1 . . . . 84 ALA HA . 18778 1 415 . 1 1 49 49 ALA HB1 H 1 1.078 0.000 . 1 . . . . 84 ALA QB . 18778 1 416 . 1 1 49 49 ALA HB2 H 1 1.078 0.000 . 1 . . . . 84 ALA QB . 18778 1 417 . 1 1 49 49 ALA HB3 H 1 1.078 0.000 . 1 . . . . 84 ALA QB . 18778 1 418 . 1 1 49 49 ALA CB C 13 22.713 0.000 . 1 . . . . 84 ALA CB . 18778 1 419 . 1 1 49 49 ALA N N 15 124.697 0.000 . 1 . . . . 84 ALA N . 18778 1 420 . 1 1 50 50 LEU H H 1 8.897 0.000 . 1 . . . . 85 LEU H . 18778 1 421 . 1 1 50 50 LEU HA H 1 4.365 0.001 . 1 . . . . 85 LEU HA . 18778 1 422 . 1 1 50 50 LEU HB2 H 1 1.595 0.000 . 1 . . . . 85 LEU HB2 . 18778 1 423 . 1 1 50 50 LEU HB3 H 1 1.346 0.000 . 1 . . . . 85 LEU HB3 . 18778 1 424 . 1 1 50 50 LEU HG H 1 0.850 0.001 . 1 . . . . 85 LEU HG . 18778 1 425 . 1 1 50 50 LEU HD11 H 1 0.608 0.001 . 1 . . . . 85 LEU QD1 . 18778 1 426 . 1 1 50 50 LEU HD12 H 1 0.608 0.001 . 1 . . . . 85 LEU QD1 . 18778 1 427 . 1 1 50 50 LEU HD13 H 1 0.608 0.001 . 1 . . . . 85 LEU QD1 . 18778 1 428 . 1 1 50 50 LEU HD21 H 1 0.282 0.000 . 1 . . . . 85 LEU QD2 . 18778 1 429 . 1 1 50 50 LEU HD22 H 1 0.282 0.000 . 1 . . . . 85 LEU QD2 . 18778 1 430 . 1 1 50 50 LEU HD23 H 1 0.282 0.000 . 1 . . . . 85 LEU QD2 . 18778 1 431 . 1 1 50 50 LEU N N 15 123.000 0.000 . 1 . . . . 85 LEU N . 18778 1 432 . 1 1 51 51 HIS HA H 1 4.372 0.000 . 1 . . . . 86 HIS HA . 18778 1 433 . 1 1 51 51 HIS HB2 H 1 3.260 0.003 . 1 . . . . 86 HIS QB . 18778 1 434 . 1 1 51 51 HIS HB3 H 1 3.260 0.003 . 1 . . . . 86 HIS QB . 18778 1 435 . 1 1 51 51 HIS HD2 H 1 6.979 0.001 . 1 . . . . 86 HIS HD2 . 18778 1 436 . 1 1 51 51 HIS HE1 H 1 7.953 0.002 . 1 . . . . 86 HIS HE1 . 18778 1 437 . 1 1 51 51 HIS CB C 13 28.245 0.000 . 1 . . . . 86 HIS CB . 18778 1 438 . 1 1 52 52 GLY H H 1 8.710 0.000 . 1 . . . . 87 GLY H . 18778 1 439 . 1 1 52 52 GLY HA2 H 1 4.099 0.000 . 1 . . . . 87 GLY HA2 . 18778 1 440 . 1 1 52 52 GLY HA3 H 1 3.522 0.000 . 1 . . . . 87 GLY HA3 . 18778 1 441 . 1 1 52 52 GLY CA C 13 45.559 0.000 . 1 . . . . 87 GLY CA . 18778 1 442 . 1 1 52 52 GLY N N 15 106.0 0.050 . 1 . . . . 87 GLY N . 18778 1 443 . 1 1 53 53 GLU H H 1 7.547 0.000 . 1 . . . . 88 GLU H . 18778 1 444 . 1 1 53 53 GLU HA H 1 4.638 0.001 . 1 . . . . 88 GLU HA . 18778 1 445 . 1 1 53 53 GLU HB2 H 1 2.158 0.000 . 1 . . . . 88 GLU HB2 . 18778 1 446 . 1 1 53 53 GLU HB3 H 1 1.799 0.000 . 1 . . . . 88 GLU HB3 . 18778 1 447 . 1 1 53 53 GLU HG2 H 1 2.403 0.000 . 1 . . . . 88 GLU HG2 . 18778 1 448 . 1 1 53 53 GLU HG3 H 1 2.207 0.000 . 1 . . . . 88 GLU HG3 . 18778 1 449 . 1 1 53 53 GLU CA C 13 54.005 0.000 . 1 . . . . 88 GLU CA . 18778 1 450 . 1 1 53 53 GLU CB C 13 32.425 0.000 . 1 . . . . 88 GLU CB . 18778 1 451 . 1 1 53 53 GLU CG C 13 36.226 0.000 . 1 . . . . 88 GLU CG . 18778 1 452 . 1 1 53 53 GLU N N 15 119.539 0.000 . 1 . . . . 88 GLU N . 18778 1 453 . 1 1 54 54 PHE H H 1 8.649 0.001 . 1 . . . . 89 PHE H . 18778 1 454 . 1 1 54 54 PHE HA H 1 4.957 0.001 . 1 . . . . 89 PHE HA . 18778 1 455 . 1 1 54 54 PHE HB2 H 1 2.611 0.001 . 1 . . . . 89 PHE HB2 . 18778 1 456 . 1 1 54 54 PHE HB3 H 1 2.386 0.001 . 1 . . . . 89 PHE HB3 . 18778 1 457 . 1 1 54 54 PHE HD1 H 1 7.196 0.002 . 1 . . . . 89 PHE QD . 18778 1 458 . 1 1 54 54 PHE HD2 H 1 7.196 0.002 . 1 . . . . 89 PHE QD . 18778 1 459 . 1 1 54 54 PHE HE1 H 1 7.289 0.000 . 1 . . . . 89 PHE QE . 18778 1 460 . 1 1 54 54 PHE HE2 H 1 7.289 0.000 . 1 . . . . 89 PHE QE . 18778 1 461 . 1 1 54 54 PHE HZ H 1 7.249 0.000 . 1 . . . . 89 PHE HZ . 18778 1 462 . 1 1 54 54 PHE CA C 13 58.101 0.000 . 1 . . . . 89 PHE CA . 18778 1 463 . 1 1 54 54 PHE CB C 13 41.674 0.000 . 1 . . . . 89 PHE CB . 18778 1 464 . 1 1 54 54 PHE N N 15 120.550 0.000 . 1 . . . . 89 PHE N . 18778 1 465 . 1 1 55 55 TYR H H 1 8.948 0.001 . 1 . . . . 90 TYR H . 18778 1 466 . 1 1 55 55 TYR HA H 1 5.746 0.000 . 1 . . . . 90 TYR HA . 18778 1 467 . 1 1 55 55 TYR HB2 H 1 3.639 0.001 . 1 . . . . 90 TYR HB2 . 18778 1 468 . 1 1 55 55 TYR HB3 H 1 2.723 0.000 . 1 . . . . 90 TYR HB3 . 18778 1 469 . 1 1 55 55 TYR HD1 H 1 7.167 0.000 . 1 . . . . 90 TYR QD . 18778 1 470 . 1 1 55 55 TYR HD2 H 1 7.167 0.000 . 1 . . . . 90 TYR QD . 18778 1 471 . 1 1 55 55 TYR HE1 H 1 6.768 0.000 . 1 . . . . 90 TYR QE . 18778 1 472 . 1 1 55 55 TYR HE2 H 1 6.768 0.000 . 1 . . . . 90 TYR QE . 18778 1 473 . 1 1 55 55 TYR CA C 13 56.881 0.000 . 1 . . . . 90 TYR CA . 18778 1 474 . 1 1 55 55 TYR CB C 13 44.677 0.000 . 1 . . . . 90 TYR CB . 18778 1 475 . 1 1 55 55 TYR N N 15 117.710 0.000 . 1 . . . . 90 TYR N . 18778 1 476 . 1 1 56 56 CYS H H 1 9.496 0.000 . 1 . . . . 91 CYS H . 18778 1 477 . 1 1 56 56 CYS HA H 1 4.921 0.000 . 1 . . . . 91 CYS HA . 18778 1 478 . 1 1 56 56 CYS HB2 H 1 3.336 0.000 . 1 . . . . 91 CYS HB2 . 18778 1 479 . 1 1 56 56 CYS HB3 H 1 2.904 0.000 . 1 . . . . 91 CYS HB3 . 18778 1 480 . 1 1 56 56 CYS CB C 13 29.770 0.000 . 1 . . . . 91 CYS CB . 18778 1 481 . 1 1 56 56 CYS N N 15 120.369 0.000 . 1 . . . . 91 CYS N . 18778 1 482 . 1 1 57 57 LYS H H 1 8.732 0.000 . 1 . . . . 92 LYS H . 18778 1 483 . 1 1 57 57 LYS HA H 1 4.043 0.002 . 1 . . . . 92 LYS HA . 18778 1 484 . 1 1 57 57 LYS HB2 H 1 1.864 0.000 . 1 . . . . 92 LYS QB . 18778 1 485 . 1 1 57 57 LYS HB3 H 1 1.864 0.000 . 1 . . . . 92 LYS QB . 18778 1 486 . 1 1 57 57 LYS HG2 H 1 1.333 0.000 . 1 . . . . 92 LYS HG2 . 18778 1 487 . 1 1 57 57 LYS HG3 H 1 1.149 0.005 . 1 . . . . 92 LYS HG3 . 18778 1 488 . 1 1 57 57 LYS N N 15 122.315 0.000 . 1 . . . . 92 LYS N . 18778 1 489 . 1 1 58 58 PRO HA H 1 4.250 0.001 . 1 . . . . 93 PRO HA . 18778 1 490 . 1 1 58 58 PRO HB2 H 1 2.163 0.000 . 1 . . . . 93 PRO HB2 . 18778 1 491 . 1 1 58 58 PRO HB3 H 1 1.294 0.000 . 1 . . . . 93 PRO HB3 . 18778 1 492 . 1 1 58 58 PRO HG3 H 1 1.850 0.000 . 1 . . . . 93 PRO HG3 . 18778 1 493 . 1 1 58 58 PRO HD3 H 1 3.702 0.000 . 1 . . . . 93 PRO HD3 . 18778 1 494 . 1 1 58 58 PRO CA C 13 66.214 0.000 . 1 . . . . 93 PRO CA . 18778 1 495 . 1 1 58 58 PRO CB C 13 31.459 0.000 . 1 . . . . 93 PRO CB . 18778 1 496 . 1 1 58 58 PRO CG C 13 28.503 0.000 . 1 . . . . 93 PRO CG . 18778 1 497 . 1 1 58 58 PRO CD C 13 50.378 0.000 . 1 . . . . 93 PRO CD . 18778 1 498 . 1 1 59 59 HIS H H 1 8.006 0.002 . 1 . . . . 94 HIS H . 18778 1 499 . 1 1 59 59 HIS HA H 1 4.447 0.006 . 1 . . . . 94 HIS HA . 18778 1 500 . 1 1 59 59 HIS HB2 H 1 3.652 0.002 . 1 . . . . 94 HIS HB2 . 18778 1 501 . 1 1 59 59 HIS HB3 H 1 2.979 0.001 . 1 . . . . 94 HIS HB3 . 18778 1 502 . 1 1 59 59 HIS HD2 H 1 7.095 0.001 . 1 . . . . 94 HIS HD2 . 18778 1 503 . 1 1 59 59 HIS HE1 H 1 8.053 0.000 . 1 . . . . 94 HIS HE1 . 18778 1 504 . 1 1 59 59 HIS CB C 13 29.558 0.000 . 1 . . . . 94 HIS CB . 18778 1 505 . 1 1 59 59 HIS N N 15 117.656 0.000 . 1 . . . . 94 HIS N . 18778 1 506 . 1 1 60 60 PHE H H 1 9.069 0.000 . 1 . . . . 95 PHE H . 18778 1 507 . 1 1 60 60 PHE HA H 1 3.822 0.001 . 1 . . . . 95 PHE HA . 18778 1 508 . 1 1 60 60 PHE HB2 H 1 3.219 0.001 . 1 . . . . 95 PHE HB2 . 18778 1 509 . 1 1 60 60 PHE HB3 H 1 3.036 0.000 . 1 . . . . 95 PHE HB3 . 18778 1 510 . 1 1 60 60 PHE HD1 H 1 6.885 0.000 . 1 . . . . 95 PHE QD . 18778 1 511 . 1 1 60 60 PHE HD2 H 1 6.885 0.000 . 1 . . . . 95 PHE QD . 18778 1 512 . 1 1 60 60 PHE HE1 H 1 7.044 0.000 . 1 . . . . 95 PHE QE . 18778 1 513 . 1 1 60 60 PHE HE2 H 1 7.044 0.000 . 1 . . . . 95 PHE QE . 18778 1 514 . 1 1 60 60 PHE CA C 13 61.653 0.000 . 1 . . . . 95 PHE CA . 18778 1 515 . 1 1 60 60 PHE CB C 13 39.651 0.000 . 1 . . . . 95 PHE CB . 18778 1 516 . 1 1 60 60 PHE N N 15 124.143 0.000 . 1 . . . . 95 PHE N . 18778 1 517 . 1 1 61 61 GLN H H 1 8.211 0.001 . 1 . . . . 96 GLN H . 18778 1 518 . 1 1 61 61 GLN HA H 1 3.768 0.002 . 1 . . . . 96 GLN HA . 18778 1 519 . 1 1 61 61 GLN HB2 H 1 2.161 0.000 . 1 . . . . 96 GLN HB2 . 18778 1 520 . 1 1 61 61 GLN HG3 H 1 2.420 0.000 . 1 . . . . 96 GLN HG3 . 18778 1 521 . 1 1 61 61 GLN CA C 13 58.570 0.000 . 1 . . . . 96 GLN CA . 18778 1 522 . 1 1 61 61 GLN CG C 13 33.950 0.000 . 1 . . . . 96 GLN CG . 18778 1 523 . 1 1 61 61 GLN N N 15 117.097 0.000 . 1 . . . . 96 GLN N . 18778 1 524 . 1 1 62 62 GLN H H 1 7.595 0.002 . 1 . . . . 97 GLN H . 18778 1 525 . 1 1 62 62 GLN HA H 1 3.913 0.001 . 1 . . . . 97 GLN HA . 18778 1 526 . 1 1 62 62 GLN HB2 H 1 2.072 0.000 . 1 . . . . 97 GLN HB2 . 18778 1 527 . 1 1 62 62 GLN HB3 H 1 1.971 0.000 . 1 . . . . 97 GLN HB3 . 18778 1 528 . 1 1 62 62 GLN HG2 H 1 2.434 0.000 . 1 . . . . 97 GLN HG2 . 18778 1 529 . 1 1 62 62 GLN HG3 H 1 2.202 0.000 . 1 . . . . 97 GLN HG3 . 18778 1 530 . 1 1 62 62 GLN CA C 13 58.203 0.000 . 1 . . . . 97 GLN CA . 18778 1 531 . 1 1 62 62 GLN CG C 13 33.498 0.000 . 1 . . . . 97 GLN CG . 18778 1 532 . 1 1 62 62 GLN N N 15 117.687 0.000 . 1 . . . . 97 GLN N . 18778 1 533 . 1 1 63 63 LEU H H 1 7.715 0.002 . 1 . . . . 98 LEU H . 18778 1 534 . 1 1 63 63 LEU HA H 1 3.782 0.000 . 1 . . . . 98 LEU HA . 18778 1 535 . 1 1 63 63 LEU HB2 H 1 0.920 0.001 . 1 . . . . 98 LEU HB2 . 18778 1 536 . 1 1 63 63 LEU HB3 H 1 0.411 0.000 . 1 . . . . 98 LEU HB3 . 18778 1 537 . 1 1 63 63 LEU HG H 1 1.260 0.001 . 1 . . . . 98 LEU HG . 18778 1 538 . 1 1 63 63 LEU HD11 H 1 0.225 0.000 . 1 . . . . 98 LEU QD1 . 18778 1 539 . 1 1 63 63 LEU HD12 H 1 0.225 0.000 . 1 . . . . 98 LEU QD1 . 18778 1 540 . 1 1 63 63 LEU HD13 H 1 0.225 0.000 . 1 . . . . 98 LEU QD1 . 18778 1 541 . 1 1 63 63 LEU HD21 H 1 0.410 0.000 . 1 . . . . 98 LEU QD2 . 18778 1 542 . 1 1 63 63 LEU HD22 H 1 0.410 0.000 . 1 . . . . 98 LEU QD2 . 18778 1 543 . 1 1 63 63 LEU HD23 H 1 0.410 0.000 . 1 . . . . 98 LEU QD2 . 18778 1 544 . 1 1 63 63 LEU CA C 13 56.556 0.000 . 1 . . . . 98 LEU CA . 18778 1 545 . 1 1 63 63 LEU CB C 13 41.649 0.000 . 1 . . . . 98 LEU CB . 18778 1 546 . 1 1 63 63 LEU CG C 13 27.079 0.000 . 1 . . . . 98 LEU CG . 18778 1 547 . 1 1 63 63 LEU CD1 C 13 24.672 0.000 . 1 . . . . 98 LEU CD1 . 18778 1 548 . 1 1 63 63 LEU CD2 C 13 22.265 0.000 . 1 . . . . 98 LEU CD2 . 18778 1 549 . 1 1 63 63 LEU N N 15 118.588 0.000 . 1 . . . . 98 LEU N . 18778 1 550 . 1 1 64 64 PHE H H 1 7.534 0.001 . 1 . . . . 99 PHE H . 18778 1 551 . 1 1 64 64 PHE HA H 1 4.367 0.000 . 1 . . . . 99 PHE HA . 18778 1 552 . 1 1 64 64 PHE HB2 H 1 2.713 0.001 . 1 . . . . 99 PHE HB2 . 18778 1 553 . 1 1 64 64 PHE HB3 H 1 2.084 0.000 . 1 . . . . 99 PHE HB3 . 18778 1 554 . 1 1 64 64 PHE HD1 H 1 6.731 0.000 . 1 . . . . 99 PHE QD . 18778 1 555 . 1 1 64 64 PHE HD2 H 1 6.731 0.000 . 1 . . . . 99 PHE QD . 18778 1 556 . 1 1 64 64 PHE HE1 H 1 6.712 0.000 . 1 . . . . 99 PHE QE . 18778 1 557 . 1 1 64 64 PHE HE2 H 1 6.712 0.000 . 1 . . . . 99 PHE QE . 18778 1 558 . 1 1 64 64 PHE HZ H 1 6.805 0.000 . 1 . . . . 99 PHE HZ . 18778 1 559 . 1 1 64 64 PHE CA C 13 58.245 0.000 . 1 . . . . 99 PHE CA . 18778 1 560 . 1 1 64 64 PHE CB C 13 39.073 0.000 . 1 . . . . 99 PHE CB . 18778 1 561 . 1 1 64 64 PHE N N 15 117.499 0.000 . 1 . . . . 99 PHE N . 18778 1 562 . 1 1 65 65 LYS H H 1 7.552 0.003 . 1 . . . . 100 LYS H . 18778 1 563 . 1 1 65 65 LYS CA C 13 56.514 0.000 . 1 . . . . 100 LYS CA . 18778 1 564 . 1 1 65 65 LYS CB C 13 32.443 0.000 . 1 . . . . 100 LYS CB . 18778 1 565 . 1 1 65 65 LYS CG C 13 24.461 0.000 . 1 . . . . 100 LYS CG . 18778 1 566 . 1 1 65 65 LYS CD C 13 28.895 0.000 . 1 . . . . 100 LYS CD . 18778 1 567 . 1 1 65 65 LYS CE C 13 42.029 0.000 . 1 . . . . 100 LYS CE . 18778 1 568 . 1 1 65 65 LYS N N 15 120.606 0.000 . 1 . . . . 100 LYS N . 18778 1 569 . 1 1 66 66 SER H H 1 8.036 0.001 . 1 . . . . 101 SER H . 18778 1 570 . 1 1 66 66 SER N N 15 116.402 0.000 . 1 . . . . 101 SER N . 18778 1 571 . 1 1 67 67 LYS CA C 13 56.471 0.000 . 1 . . . . 102 LYS CA . 18778 1 572 . 1 1 67 67 LYS CB C 13 32.654 0.000 . 1 . . . . 102 LYS CB . 18778 1 573 . 1 1 67 67 LYS CG C 13 24.672 0.000 . 1 . . . . 102 LYS CG . 18778 1 574 . 1 1 67 67 LYS CD C 13 28.938 0.000 . 1 . . . . 102 LYS CD . 18778 1 575 . 1 1 67 67 LYS CE C 13 42.324 0.000 . 1 . . . . 102 LYS CE . 18778 1 576 . 1 1 68 68 GLY H H 1 8.238 0.001 . 1 . . . . 103 GLY H . 18778 1 577 . 1 1 68 68 GLY CA C 13 45.154 0.000 . 1 . . . . 103 GLY CA . 18778 1 578 . 1 1 68 68 GLY N N 15 109.982 0.000 . 1 . . . . 103 GLY N . 18778 1 579 . 1 1 69 69 ASN H H 1 8.167 0.000 . 1 . . . . 104 ASN H . 18778 1 580 . 1 1 69 69 ASN CA C 13 53.051 0.000 . 1 . . . . 104 ASN CA . 18778 1 581 . 1 1 69 69 ASN CB C 13 38.862 0.000 . 1 . . . . 104 ASN CB . 18778 1 582 . 1 1 69 69 ASN N N 15 119.450 0.000 . 1 . . . . 104 ASN N . 18778 1 583 . 1 1 70 70 TYR H H 1 8.167 0.000 . 1 . . . . 105 TYR H . 18778 1 584 . 1 1 70 70 TYR CA C 13 58.110 0.000 . 1 . . . . 105 TYR CA . 18778 1 585 . 1 1 70 70 TYR CB C 13 38.684 0.000 . 1 . . . . 105 TYR CB . 18778 1 586 . 1 1 70 70 TYR N N 15 121.896 0.000 . 1 . . . . 105 TYR N . 18778 1 587 . 1 1 71 71 ASP H H 1 8.213 0.001 . 1 . . . . 106 ASP H . 18778 1 588 . 1 1 71 71 ASP CA C 13 54.267 0.000 . 1 . . . . 106 ASP CA . 18778 1 589 . 1 1 71 71 ASP CB C 13 41.345 0.000 . 1 . . . . 106 ASP CB . 18778 1 590 . 1 1 71 71 ASP N N 15 123.139 0.000 . 1 . . . . 106 ASP N . 18778 1 591 . 1 1 72 72 GLU H H 1 8.351 0.001 . 1 . . . . 107 GLU H . 18778 1 592 . 1 1 72 72 GLU CA C 13 57.223 0.000 . 1 . . . . 107 GLU CA . 18778 1 593 . 1 1 72 72 GLU CG C 13 36.319 0.000 . 1 . . . . 107 GLU CG . 18778 1 594 . 1 1 72 72 GLU N N 15 122.849 0.000 . 1 . . . . 107 GLU N . 18778 1 stop_ save_