data_17625 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17625 _Entry.Title ; Microvirin:mannobiose complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-05-04 _Entry.Accession_date 2011-05-04 _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 . _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 S. Hussan . . . 17625 2 Carole Bewley . A. . 17625 3 G. Clore . M. . 17625 4 E. Gustchina . . . 17625 5 R. Ghirlando . . . 17625 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' . 17625 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . BewleyGroup . 17625 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTI-HIV PROTEIN' . 17625 'CELL-CELL ATTACHME HIV PROTEIN' . 17625 'CELL-CELL ATTACHMENT' . 17625 'CYANOVIRIN FAMILY' . 17625 'SUGAR BINDING PROTEIN' . 17625 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17625 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 397 17625 '15N chemical shifts' 121 17625 '1H chemical shifts' 322 17625 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 . . 2011-06-24 2011-05-04 update BMRB 'update entry citation' 17625 1 . . 2011-06-01 2011-05-04 original author 'original release' 17625 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2YHH 'BMRB Entry Tracking System' 17625 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17625 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21471192 _Citation.Full_citation . _Citation.Title 'Solution Structure of the Monovalent Lectin Microvirin in Complex with Man{alpha}(1-2)Man Provides a Basis for Anti-HIV Activity with Low Toxicity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 23 _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 20788 _Citation.Page_last 20796 _Citation.Year 2011 _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 Syed Shahzad-Ul-Hussan . . . 17625 1 2 Elena Gustchina . . . 17625 1 3 Rodolfo Ghirlando . . . 17625 1 4 'G. Marius' Clore . . . 17625 1 5 Carole Bewley . A. . 17625 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17625 _Assembly.ID 1 _Assembly.Name 'Microvirin:mannobiose complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 12518.3318 _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 microvirin 1 $MANNAN-BINDING_LECTIN A . yes native no no . . . 17625 1 2 mannobiose 2 $MAB B . no native no no . . . 17625 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 17625 1 2 disulfide single . 1 . 1 CYS 60 60 SG . 1 . 1 CYS 80 80 SG . . . . . . . . . . 17625 1 3 disulfide single . 1 . 1 CYS 63 63 SG . 1 . 1 CYS 78 78 SG . . . . . . . . . . 17625 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 60 60 HG . 60 CYS HG 17625 1 2 . 1 1 CYS 80 80 HG . 80 CYS HG 17625 1 3 . 1 1 CYS 63 63 HG . 63 CYS HG 17625 1 4 . 1 1 CYS 78 78 HG . 78 CYS HG 17625 1 5 . 1 1 CYS 8 8 HG . 8 CYS HG 17625 1 6 . 1 1 CYS 24 24 HG . 24 CYS HG 17625 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MANNAN-BINDING_LECTIN _Entity.Sf_category entity _Entity.Sf_framecode MANNAN-BINDING_LECTIN _Entity.Entry_ID 17625 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name microvirin _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 ; MPNFSHTCSSINYDPDSTIL SAECQARDGEWLPTELRLSD HIGNIDGELQFGDQNFQETC QDCRLEFGDGEQSVWLVCTC QTMDGEWKSTQILLDSQIDN NDSQLEIG ; _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 108 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12157.0095 _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 yes UNP Q2MDE2_MICAE . Q2MDE2 . . . . . . . . . . . . . . 17625 1 2 no PDB 2Y1S . "Microvirin Lectin" . . . . . 100.00 108 100.00 100.00 9.59e-72 . . . . 17625 1 3 no PDB 2YHH . "Microvirin:mannobiose Complex" . . . . . 100.00 108 100.00 100.00 9.59e-72 . . . . 17625 1 4 no EMBL CAJ13948 . "mannan-binding lectin [Microcystis aeruginosa PCC 7806]" . . . . . 100.00 108 99.07 99.07 7.30e-71 . . . . 17625 1 5 no EMBL CAO86269 . "mvn [Microcystis aeruginosa PCC 7806]" . . . . . 100.00 108 99.07 99.07 7.30e-71 . . . . 17625 1 6 no REF WP_036399836 . "mannan-binding protein [Microcystis aeruginosa]" . . . . . 100.00 108 99.07 99.07 7.30e-71 . . . . 17625 1 7 no REF WP_052278278 . "mannan-binding protein [Microcystis panniformis]" . . . . . 100.00 108 97.22 98.15 1.69e-69 . . . . 17625 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 . MET . 17625 1 2 . PRO . 17625 1 3 . ASN . 17625 1 4 . PHE . 17625 1 5 . SER . 17625 1 6 . HIS . 17625 1 7 . THR . 17625 1 8 . CYS . 17625 1 9 . SER . 17625 1 10 . SER . 17625 1 11 . ILE . 17625 1 12 . ASN . 17625 1 13 . TYR . 17625 1 14 . ASP . 17625 1 15 . PRO . 17625 1 16 . ASP . 17625 1 17 . SER . 17625 1 18 . THR . 17625 1 19 . ILE . 17625 1 20 . LEU . 17625 1 21 . SER . 17625 1 22 . ALA . 17625 1 23 . GLU . 17625 1 24 . CYS . 17625 1 25 . GLN . 17625 1 26 . ALA . 17625 1 27 . ARG . 17625 1 28 . ASP . 17625 1 29 . GLY . 17625 1 30 . GLU . 17625 1 31 . TRP . 17625 1 32 . LEU . 17625 1 33 . PRO . 17625 1 34 . THR . 17625 1 35 . GLU . 17625 1 36 . LEU . 17625 1 37 . ARG . 17625 1 38 . LEU . 17625 1 39 . SER . 17625 1 40 . ASP . 17625 1 41 . HIS . 17625 1 42 . ILE . 17625 1 43 . GLY . 17625 1 44 . ASN . 17625 1 45 . ILE . 17625 1 46 . ASP . 17625 1 47 . GLY . 17625 1 48 . GLU . 17625 1 49 . LEU . 17625 1 50 . GLN . 17625 1 51 . PHE . 17625 1 52 . GLY . 17625 1 53 . ASP . 17625 1 54 . GLN . 17625 1 55 . ASN . 17625 1 56 . PHE . 17625 1 57 . GLN . 17625 1 58 . GLU . 17625 1 59 . THR . 17625 1 60 . CYS . 17625 1 61 . GLN . 17625 1 62 . ASP . 17625 1 63 . CYS . 17625 1 64 . ARG . 17625 1 65 . LEU . 17625 1 66 . GLU . 17625 1 67 . PHE . 17625 1 68 . GLY . 17625 1 69 . ASP . 17625 1 70 . GLY . 17625 1 71 . GLU . 17625 1 72 . GLN . 17625 1 73 . SER . 17625 1 74 . VAL . 17625 1 75 . TRP . 17625 1 76 . LEU . 17625 1 77 . VAL . 17625 1 78 . CYS . 17625 1 79 . THR . 17625 1 80 . CYS . 17625 1 81 . GLN . 17625 1 82 . THR . 17625 1 83 . MET . 17625 1 84 . ASP . 17625 1 85 . GLY . 17625 1 86 . GLU . 17625 1 87 . TRP . 17625 1 88 . LYS . 17625 1 89 . SER . 17625 1 90 . THR . 17625 1 91 . GLN . 17625 1 92 . ILE . 17625 1 93 . LEU . 17625 1 94 . LEU . 17625 1 95 . ASP . 17625 1 96 . SER . 17625 1 97 . GLN . 17625 1 98 . ILE . 17625 1 99 . ASP . 17625 1 100 . ASN . 17625 1 101 . ASN . 17625 1 102 . ASP . 17625 1 103 . SER . 17625 1 104 . GLN . 17625 1 105 . LEU . 17625 1 106 . GLU . 17625 1 107 . ILE . 17625 1 108 . GLY . 17625 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17625 1 . PRO 2 2 17625 1 . ASN 3 3 17625 1 . PHE 4 4 17625 1 . SER 5 5 17625 1 . HIS 6 6 17625 1 . THR 7 7 17625 1 . CYS 8 8 17625 1 . SER 9 9 17625 1 . SER 10 10 17625 1 . ILE 11 11 17625 1 . ASN 12 12 17625 1 . TYR 13 13 17625 1 . ASP 14 14 17625 1 . PRO 15 15 17625 1 . ASP 16 16 17625 1 . SER 17 17 17625 1 . THR 18 18 17625 1 . ILE 19 19 17625 1 . LEU 20 20 17625 1 . SER 21 21 17625 1 . ALA 22 22 17625 1 . GLU 23 23 17625 1 . CYS 24 24 17625 1 . GLN 25 25 17625 1 . ALA 26 26 17625 1 . ARG 27 27 17625 1 . ASP 28 28 17625 1 . GLY 29 29 17625 1 . GLU 30 30 17625 1 . TRP 31 31 17625 1 . LEU 32 32 17625 1 . PRO 33 33 17625 1 . THR 34 34 17625 1 . GLU 35 35 17625 1 . LEU 36 36 17625 1 . ARG 37 37 17625 1 . LEU 38 38 17625 1 . SER 39 39 17625 1 . ASP 40 40 17625 1 . HIS 41 41 17625 1 . ILE 42 42 17625 1 . GLY 43 43 17625 1 . ASN 44 44 17625 1 . ILE 45 45 17625 1 . ASP 46 46 17625 1 . GLY 47 47 17625 1 . GLU 48 48 17625 1 . LEU 49 49 17625 1 . GLN 50 50 17625 1 . PHE 51 51 17625 1 . GLY 52 52 17625 1 . ASP 53 53 17625 1 . GLN 54 54 17625 1 . ASN 55 55 17625 1 . PHE 56 56 17625 1 . GLN 57 57 17625 1 . GLU 58 58 17625 1 . THR 59 59 17625 1 . CYS 60 60 17625 1 . GLN 61 61 17625 1 . ASP 62 62 17625 1 . CYS 63 63 17625 1 . ARG 64 64 17625 1 . LEU 65 65 17625 1 . GLU 66 66 17625 1 . PHE 67 67 17625 1 . GLY 68 68 17625 1 . ASP 69 69 17625 1 . GLY 70 70 17625 1 . GLU 71 71 17625 1 . GLN 72 72 17625 1 . SER 73 73 17625 1 . VAL 74 74 17625 1 . TRP 75 75 17625 1 . LEU 76 76 17625 1 . VAL 77 77 17625 1 . CYS 78 78 17625 1 . THR 79 79 17625 1 . CYS 80 80 17625 1 . GLN 81 81 17625 1 . THR 82 82 17625 1 . MET 83 83 17625 1 . ASP 84 84 17625 1 . GLY 85 85 17625 1 . GLU 86 86 17625 1 . TRP 87 87 17625 1 . LYS 88 88 17625 1 . SER 89 89 17625 1 . THR 90 90 17625 1 . GLN 91 91 17625 1 . ILE 92 92 17625 1 . LEU 93 93 17625 1 . LEU 94 94 17625 1 . ASP 95 95 17625 1 . SER 96 96 17625 1 . GLN 97 97 17625 1 . ILE 98 98 17625 1 . ASP 99 99 17625 1 . ASN 100 100 17625 1 . ASN 101 101 17625 1 . ASP 102 102 17625 1 . SER 103 103 17625 1 . GLN 104 104 17625 1 . LEU 105 105 17625 1 . GLU 106 106 17625 1 . ILE 107 107 17625 1 . GLY 108 108 17625 1 stop_ save_ save_MAB _Entity.Sf_category entity _Entity.Sf_framecode MAB _Entity.Entry_ID 17625 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name MAB _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 MAB _Entity.Nonpolymer_comp_label $chem_comp_MAB _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 . MAB . 17625 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 17625 _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 $MANNAN-BINDING_LECTIN . 1126 organism . 'Microcystis aeruginosa' cyanobacteria . . Bacteria . Microcystis aeruginosa . . . . . . . . . . . . . . . . . . . . . 17625 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 17625 _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 $MANNAN-BINDING_LECTIN . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli BL21(DE3) . . . . . Bl21(DE3) . . . . . . pET . . n/a . . . . . . 17625 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MAB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAB _Chem_comp.Entry_ID 17625 _Chem_comp.ID MAB _Chem_comp.Provenance . _Chem_comp.Name MANNOBIOSE _Chem_comp.Type saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code MAB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-10-27 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MAB _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C12 H22 O11' _Chem_comp.Formula_weight 342.296 _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 1QNR _Chem_comp.Processing_site PDBe _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 Thu May 5 10:15:07 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 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 17625 MAB C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O)CO)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17625 MAB GUBGYTABKSRVRQ-PZPXDAEZBS InChIKey InChI 1.02b 17625 MAB InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11-,12+/m1/s1 InChI InChI 1.02b 17625 MAB O(C1C(OC(O)C(O)C1O)CO)C2OC(C(O)C(O)C2O)CO SMILES ACDLabs 10.04 17625 MAB OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 17625 MAB OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 17625 MAB 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 (2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17625 MAB 4-O-beta-D-mannopyranosyl-beta-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 17625 MAB 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 C1A . C1A . . C . . R 0 . . . . no no . . . . 8.014 . 10.939 . 18.311 . 0.078 0.214 4.084 1 . 17625 MAB C2A . C2A . . C . . S 0 . . . . no no . . . . 7.485 . 12.373 . 18.526 . 1.263 0.653 3.221 2 . 17625 MAB C3A . C3A . . C . . R 0 . . . . no no . . . . 6.739 . 12.906 . 17.281 . 0.734 1.309 1.941 3 . 17625 MAB C4A . C4A . . C . . S 0 . . . . no no . . . . 7.625 . 12.750 . 16.041 . -0.243 0.343 1.263 4 . 17625 MAB C5A . C5A . . C . . R 0 . . . . no no . . . . 8.122 . 11.273 . 15.909 . -1.315 -0.074 2.273 5 . 17625 MAB C6A . C6A . . C . . N 0 . . . . no no . . . . 8.861 . 10.917 . 14.644 . -2.314 -1.014 1.596 6 . 17625 MAB O2A . O2A . . O . . N 0 . . . . no no . . . . 8.579 . 13.248 . 18.844 . 2.057 -0.485 2.881 7 . 17625 MAB O3A . O3A . . O . . N 0 . . . . no no . . . . 6.538 . 14.324 . 17.520 . 1.821 1.590 1.057 8 . 17625 MAB O4A . O4A . . O . . N 0 . . . . no no . . . . 6.953 . 13.038 . 14.839 . -0.862 0.992 0.150 9 . 17625 MAB O5A . O5A . . O . . N 0 . . . . no no . . . . 8.899 . 11.001 . 17.130 . -0.706 -0.743 3.375 10 . 17625 MAB O6A . O6A . . O . . N 0 . . . . no no . . . . 10.227 . 11.306 . 14.554 . -3.320 -1.397 2.536 11 . 17625 MAB C1B . C1B . . C . . S 0 . . . . no no . . . . 7.008 . 14.369 . 14.380 . -0.604 0.180 -0.996 12 . 17625 MAB C2B . C2B . . C . . S 0 . . . . no no . . . . 6.634 . 14.308 . 12.879 . -1.476 0.655 -2.161 13 . 17625 MAB C3B . C3B . . C . . S 0 . . . . no no . . . . 6.518 . 15.722 . 12.304 . -1.217 -0.241 -3.376 14 . 17625 MAB C4B . C4B . . C . . S 0 . . . . no no . . . . 5.641 . 16.591 . 13.196 . 0.289 -0.264 -3.656 15 . 17625 MAB C5B . C5B . . C . . R 0 . . . . no no . . . . 6.047 . 16.548 . 14.671 . 1.027 -0.671 -2.379 16 . 17625 MAB C6B . C6B . . C . . N 0 . . . . no no . . . . 4.936 . 17.159 . 15.599 . 2.530 -0.731 -2.657 17 . 17625 MAB O2B . O2B . . O . . N 0 . . . . no no . . . . 5.377 . 13.639 . 12.703 . -1.146 2.008 -2.483 18 . 17625 MAB O3B . O3B . . O . . N 0 . . . . no no . . . . 6.049 . 15.746 . 10.983 . -1.911 0.279 -4.512 19 . 17625 MAB O4B . O4B . . O . . N 0 . . . . no no . . . . 5.700 . 17.928 . 12.675 . 0.569 -1.208 -4.692 20 . 17625 MAB O5B . O5B . . O . . N 0 . . . . no no . . . . 6.008 . 15.138 . 15.121 . 0.773 0.283 -1.350 21 . 17625 MAB O6B . O6B . . O . . N 0 . . . . no no . . . . 5.618 . 17.151 . 16.859 . 3.220 -1.115 -1.466 22 . 17625 MAB O1A . O1A . . O . . N 0 . . . . no yes . . . . 8.803 . 10.557 . 19.437 . 0.562 -0.372 5.293 23 . 17625 MAB H1A . H1A . . H . . N 0 . . . . no no . . . . 7.178 . 10.212 . 18.178 . -0.537 1.081 4.322 24 . 17625 MAB H2A . H2A . . H . . N 0 . . . . no no . . . . 6.758 . 12.344 . 19.371 . 1.871 1.369 3.774 25 . 17625 MAB H3A . H3A . . H . . N 0 . . . . no no . . . . 5.783 . 12.356 . 17.114 . 0.218 2.236 2.192 26 . 17625 MAB H4A . H4A . . H . . N 0 . . . . no no . . . . 8.461 . 13.472 . 16.187 . 0.295 -0.538 0.918 27 . 17625 MAB H5A . H5A . . H . . N 0 . . . . no no . . . . 7.232 . 10.607 . 15.814 . -1.838 0.812 2.631 28 . 17625 MAB H6A2 . H6A2 . . H . . N 0 . . . . no no . . . . 8.776 . 9.820 . 14.462 . -2.780 -0.504 0.753 29 . 17625 MAB H6A1 . H6A1 . . H . . N 0 . . . . no no . . . . 8.303 . 11.317 . 13.765 . -1.793 -1.902 1.239 30 . 17625 MAB H2O1 . H2O1 . . H . . N 0 . . . . no no . . . . 8.253 . 14.130 . 18.976 . 2.370 -0.866 3.713 31 . 17625 MAB H3O1 . H3O1 . . H . . N 0 . . . . no no . . . . 6.079 . 14.651 . 16.755 . 2.410 2.200 1.523 32 . 17625 MAB H6A . H6A . . H . . N 0 . . . . no no . . . . 10.692 . 11.081 . 13.756 . -3.927 -1.988 2.070 33 . 17625 MAB H1B . H1B . . H . . N 0 . . . . no no . . . . 8.006 . 14.843 . 14.522 . -0.842 -0.858 -0.766 34 . 17625 MAB H2B . H2B . . H . . N 0 . . . . no no . . . . 7.436 . 13.746 . 12.346 . -2.527 0.593 -1.878 35 . 17625 MAB H3B . H3B . . H . . N 0 . . . . no no . . . . 7.552 . 16.138 . 12.280 . -1.567 -1.252 -3.166 36 . 17625 MAB H4B . H4B . . H . . N 0 . . . . no no . . . . 4.597 . 16.198 . 13.177 . 0.617 0.727 -3.968 37 . 17625 MAB H5B . H5B . . H . . N 0 . . . . no no . . . . 7.027 . 17.073 . 14.739 . 0.678 -1.652 -2.056 38 . 17625 MAB H6B2 . H6B2 . . H . . N 0 . . . . no no . . . . 4.526 . 18.144 . 15.277 . 2.879 0.249 -2.980 39 . 17625 MAB H6B1 . H6B1 . . H . . N 0 . . . . no no . . . . 3.950 . 16.638 . 15.579 . 2.725 -1.463 -3.441 40 . 17625 MAB H2O2 . H2O2 . . H . . N 0 . . . . no no . . . . 5.147 . 13.601 . 11.781 . -1.317 2.534 -1.690 41 . 17625 MAB H3O2 . H3O2 . . H . . N 0 . . . . no no . . . . 5.977 . 16.623 . 10.626 . -2.851 0.286 -4.286 42 . 17625 MAB H4O1 . H4O1 . . H . . N 0 . . . . no no . . . . 5.153 . 18.470 . 13.231 . 0.079 -0.918 -5.474 43 . 17625 MAB H6B . H6B . . H . . N 0 . . . . no no . . . . 4.946 . 17.520 . 17.420 . 4.162 -1.140 -1.684 44 . 17625 MAB H1O1 . H1O1 . . H . . N 0 . . . . no no . . . . 9.128 . 9.674 . 19.304 . -0.213 -0.634 5.807 45 . 17625 MAB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1A C2A no N 1 . 17625 MAB 2 . SING C1A O5A no N 2 . 17625 MAB 3 . SING C1A O1A no N 3 . 17625 MAB 4 . SING C1A H1A no N 4 . 17625 MAB 5 . SING C2A C3A no N 5 . 17625 MAB 6 . SING C2A O2A no N 6 . 17625 MAB 7 . SING C2A H2A no N 7 . 17625 MAB 8 . SING C3A C4A no N 8 . 17625 MAB 9 . SING C3A O3A no N 9 . 17625 MAB 10 . SING C3A H3A no N 10 . 17625 MAB 11 . SING C4A C5A no N 11 . 17625 MAB 12 . SING C4A O4A no N 12 . 17625 MAB 13 . SING C4A H4A no N 13 . 17625 MAB 14 . SING C5A C6A no N 14 . 17625 MAB 15 . SING C5A O5A no N 15 . 17625 MAB 16 . SING C5A H5A no N 16 . 17625 MAB 17 . SING C6A O6A no N 17 . 17625 MAB 18 . SING C6A H6A2 no N 18 . 17625 MAB 19 . SING C6A H6A1 no N 19 . 17625 MAB 20 . SING O2A H2O1 no N 20 . 17625 MAB 21 . SING O3A H3O1 no N 21 . 17625 MAB 22 . SING O4A C1B no N 22 . 17625 MAB 23 . SING O6A H6A no N 23 . 17625 MAB 24 . SING C1B C2B no N 24 . 17625 MAB 25 . SING C1B O5B no N 25 . 17625 MAB 26 . SING C1B H1B no N 26 . 17625 MAB 27 . SING C2B C3B no N 27 . 17625 MAB 28 . SING C2B O2B no N 28 . 17625 MAB 29 . SING C2B H2B no N 29 . 17625 MAB 30 . SING C3B C4B no N 30 . 17625 MAB 31 . SING C3B O3B no N 31 . 17625 MAB 32 . SING C3B H3B no N 32 . 17625 MAB 33 . SING C4B C5B no N 33 . 17625 MAB 34 . SING C4B O4B no N 34 . 17625 MAB 35 . SING C4B H4B no N 35 . 17625 MAB 36 . SING C5B C6B no N 36 . 17625 MAB 37 . SING C5B O5B no N 37 . 17625 MAB 38 . SING C5B H5B no N 38 . 17625 MAB 39 . SING C6B O6B no N 39 . 17625 MAB 40 . SING C6B H6B2 no N 40 . 17625 MAB 41 . SING C6B H6B1 no N 41 . 17625 MAB 42 . SING O2B H2O2 no N 42 . 17625 MAB 43 . SING O3B H3O2 no N 43 . 17625 MAB 44 . SING O4B H4O1 no N 44 . 17625 MAB 45 . SING O6B H6B no N 45 . 17625 MAB 46 . SING O1A H1O1 no N 46 . 17625 MAB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17625 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'microvirin 1.5 mM, mannobiose 1.5 mM' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% water/90% 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 microvirin '[U-13C; U-15N]' . . 1 $MANNAN-BINDING_LECTIN . . 1.5 . . mM . . . . 17625 1 2 mannobiose '[U-13C; U-15N]' . . 2 $MAB . . 1.5 . . mM . . . . 17625 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 17625 1 4 D2O 'natural abundance' . . . . . . 90 . . % . . . . 17625 1 5 NaPO4 'natural abundance' . . . . . . 20 . . mM . . . . 17625 1 6 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 17625 1 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 17625 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [6.8], temp [300], pressure [1], ionStrength [20.0]' 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' 20.000 . mM 17625 1 pH 6.800 . pH 17625 1 pressure 1.000 . atm 17625 1 temperature 300.000 . K 17625 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 17625 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 17625 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17625 1 stop_ save_ save_Xplor _Software.Sf_category software _Software.Sf_framecode Xplor _Software.Entry_ID 17625 _Software.ID 2 _Software.Name X-PLOR _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 17625 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17625 2 stop_ save_ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 17625 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER . . 17625 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17625 3 stop_ save_ save_torsion_angle_simulated_annealing _Method.Sf_category method _Method.Sf_framecode torsion_angle_simulated_annealing _Method.Entry_ID 17625 _Method.ID 1 _Method.Derivation_type . _Method.Details 'torsion angle, simulated annealing' _Method.Computer_ID . _Method.Computer_label . 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 17625 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17625 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 17625 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 17625 _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 HSQC no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 1 2 HNCACB no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 1 3 HNCO no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 1 4 NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 1 5 HNHA no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 1 6 HNCG no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 1 7 HOHAHA no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17625 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 17625 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 HDO HDO . . . . ppm 4.7 internal direct 1 . . . . . . . . . 17625 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 17625 _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 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/2yhh/ebi/2y1s_cs.str.csh' _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 HSQC 1 $sample_1 solution 17625 1 2 HNCACB 1 $sample_1 solution 17625 1 3 HNCO 1 $sample_1 solution 17625 1 4 NOESY 1 $sample_1 solution 17625 1 5 HNHA 1 $sample_1 solution 17625 1 6 HNCG 1 $sample_1 solution 17625 1 7 HOHAHA 1 $sample_1 solution 17625 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.515 . . 1 . . . . 1 MET HA . 17625 1 2 . 1 1 1 1 MET CA C 13 53.170 . . 1 . . . . 1 MET CA . 17625 1 3 . 1 1 1 1 MET CB C 13 33.150 . . 1 . . . . 1 MET CB . 17625 1 4 . 1 1 1 1 MET N N 15 120.800 . . 1 . . . . 1 MET N . 17625 1 5 . 1 1 2 2 PRO HA H 1 4.260 . . 1 . . . . 2 PRO HA . 17625 1 6 . 1 1 2 2 PRO C C 13 175.400 . . 1 . . . . 2 PRO C . 17625 1 7 . 1 1 2 2 PRO CA C 13 62.950 . . 1 . . . . 2 PRO CA . 17625 1 8 . 1 1 2 2 PRO CB C 13 32.020 . . 1 . . . . 2 PRO CB . 17625 1 9 . 1 1 2 2 PRO CG C 13 27.170 . . 1 . . . . 2 PRO CG . 17625 1 10 . 1 1 2 2 PRO CD C 13 50.450 . . 1 . . . . 2 PRO CD . 17625 1 11 . 1 1 3 3 ASN H H 1 8.329 . . 1 . . . . 3 ASN H . 17625 1 12 . 1 1 3 3 ASN HA H 1 4.439 . . 1 . . . . 3 ASN HA . 17625 1 13 . 1 1 3 3 ASN C C 13 174.200 . . 1 . . . . 3 ASN C . 17625 1 14 . 1 1 3 3 ASN CA C 13 53.400 . . 1 . . . . 3 ASN CA . 17625 1 15 . 1 1 3 3 ASN CB C 13 38.480 . . 1 . . . . 3 ASN CB . 17625 1 16 . 1 1 3 3 ASN N N 15 115.900 . . 1 . . . . 3 ASN N . 17625 1 17 . 1 1 3 3 ASN ND2 N 15 112.800 . . 1 . . . . 3 ASN ND2 . 17625 1 18 . 1 1 4 4 PHE H H 1 8.232 . . 1 . . . . 4 PHE H . 17625 1 19 . 1 1 4 4 PHE HA H 1 4.385 . . 1 . . . . 4 PHE HA . 17625 1 20 . 1 1 4 4 PHE C C 13 174.100 . . 1 . . . . 4 PHE C . 17625 1 21 . 1 1 4 4 PHE CA C 13 59.160 . . 1 . . . . 4 PHE CA . 17625 1 22 . 1 1 4 4 PHE CB C 13 40.580 . . 1 . . . . 4 PHE CB . 17625 1 23 . 1 1 4 4 PHE N N 15 121.400 . . 1 . . . . 4 PHE N . 17625 1 24 . 1 1 5 5 SER H H 1 7.130 . . 1 . . . . 5 SER H . 17625 1 25 . 1 1 5 5 SER HA H 1 4.290 . . 1 . . . . 5 SER HA . 17625 1 26 . 1 1 5 5 SER C C 13 173.500 . . 1 . . . . 5 SER C . 17625 1 27 . 1 1 5 5 SER CA C 13 59.380 . . 1 . . . . 5 SER CA . 17625 1 28 . 1 1 5 5 SER CB C 13 64.760 . . 1 . . . . 5 SER CB . 17625 1 29 . 1 1 5 5 SER N N 15 118.900 . . 1 . . . . 5 SER N . 17625 1 30 . 1 1 6 6 HIS HA H 1 4.220 . . 1 . . . . 6 HIS HA . 17625 1 31 . 1 1 6 6 HIS C C 13 174.400 . . 1 . . . . 6 HIS C . 17625 1 32 . 1 1 6 6 HIS CA C 13 57.900 . . 1 . . . . 6 HIS CA . 17625 1 33 . 1 1 6 6 HIS CB C 13 29.300 . . 1 . . . . 6 HIS CB . 17625 1 34 . 1 1 7 7 THR H H 1 7.515 . . 1 . . . . 7 THR H . 17625 1 35 . 1 1 7 7 THR HA H 1 4.266 . . 1 . . . . 7 THR HA . 17625 1 36 . 1 1 7 7 THR HB H 1 4.300 . . 1 . . . . 7 THR HB . 17625 1 37 . 1 1 7 7 THR HG21 H 1 0.790 . . 1 . . . . 7 THR HG21 . 17625 1 38 . 1 1 7 7 THR HG22 H 1 0.790 . . 1 . . . . 7 THR HG22 . 17625 1 39 . 1 1 7 7 THR HG23 H 1 0.790 . . 1 . . . . 7 THR HG23 . 17625 1 40 . 1 1 7 7 THR C C 13 175.900 . . 1 . . . . 7 THR C . 17625 1 41 . 1 1 7 7 THR CA C 13 62.180 . . 1 . . . . 7 THR CA . 17625 1 42 . 1 1 7 7 THR CB C 13 69.120 . . 1 . . . . 7 THR CB . 17625 1 43 . 1 1 7 7 THR CG2 C 13 21.540 . . 1 . . . . 7 THR CG2 . 17625 1 44 . 1 1 7 7 THR N N 15 110.200 . . 1 . . . . 7 THR N . 17625 1 45 . 1 1 8 8 CYS H H 1 7.637 . . 1 . . . . 8 CYS H . 17625 1 46 . 1 1 8 8 CYS HA H 1 5.270 . . 1 . . . . 8 CYS HA . 17625 1 47 . 1 1 8 8 CYS C C 13 172.100 . . 1 . . . . 8 CYS C . 17625 1 48 . 1 1 8 8 CYS CA C 13 59.000 . . 1 . . . . 8 CYS CA . 17625 1 49 . 1 1 8 8 CYS CB C 13 46.920 . . 1 . . . . 8 CYS CB . 17625 1 50 . 1 1 8 8 CYS N N 15 120.500 . . 1 . . . . 8 CYS N . 17625 1 51 . 1 1 9 9 SER H H 1 9.641 . . 1 . . . . 9 SER H . 17625 1 52 . 1 1 9 9 SER HA H 1 4.763 . . 1 . . . . 9 SER HA . 17625 1 53 . 1 1 9 9 SER C C 13 173.500 . . 1 . . . . 9 SER C . 17625 1 54 . 1 1 9 9 SER CA C 13 56.940 . . 1 . . . . 9 SER CA . 17625 1 55 . 1 1 9 9 SER CB C 13 65.900 . . 1 . . . . 9 SER CB . 17625 1 56 . 1 1 9 9 SER N N 15 115.800 . . 1 . . . . 9 SER N . 17625 1 57 . 1 1 10 10 SER H H 1 8.707 . . 1 . . . . 10 SER H . 17625 1 58 . 1 1 10 10 SER HA H 1 3.937 . . 1 . . . . 10 SER HA . 17625 1 59 . 1 1 10 10 SER C C 13 173.800 . . 1 . . . . 10 SER C . 17625 1 60 . 1 1 10 10 SER CA C 13 58.150 . . 1 . . . . 10 SER CA . 17625 1 61 . 1 1 10 10 SER CB C 13 61.790 . . 1 . . . . 10 SER CB . 17625 1 62 . 1 1 10 10 SER N N 15 115.100 . . 1 . . . . 10 SER N . 17625 1 63 . 1 1 11 11 ILE H H 1 8.289 . . 1 . . . . 11 ILE H . 17625 1 64 . 1 1 11 11 ILE HA H 1 4.537 . . 1 . . . . 11 ILE HA . 17625 1 65 . 1 1 11 11 ILE HB H 1 1.850 . . 1 . . . . 11 ILE HB . 17625 1 66 . 1 1 11 11 ILE HG21 H 1 0.976 . . 1 . . . . 11 ILE HG21 . 17625 1 67 . 1 1 11 11 ILE HG22 H 1 0.976 . . 1 . . . . 11 ILE HG22 . 17625 1 68 . 1 1 11 11 ILE HG23 H 1 0.976 . . 1 . . . . 11 ILE HG23 . 17625 1 69 . 1 1 11 11 ILE HD11 H 1 0.998 . . 1 . . . . 11 ILE HD11 . 17625 1 70 . 1 1 11 11 ILE HD12 H 1 0.998 . . 1 . . . . 11 ILE HD12 . 17625 1 71 . 1 1 11 11 ILE HD13 H 1 0.998 . . 1 . . . . 11 ILE HD13 . 17625 1 72 . 1 1 11 11 ILE C C 13 176.400 . . 1 . . . . 11 ILE C . 17625 1 73 . 1 1 11 11 ILE CA C 13 62.760 . . 1 . . . . 11 ILE CA . 17625 1 74 . 1 1 11 11 ILE CB C 13 38.450 . . 1 . . . . 11 ILE CB . 17625 1 75 . 1 1 11 11 ILE CG1 C 13 28.680 . . 1 . . . . 11 ILE CG1 . 17625 1 76 . 1 1 11 11 ILE CG2 C 13 18.340 . . 1 . . . . 11 ILE CG2 . 17625 1 77 . 1 1 11 11 ILE CD1 C 13 14.290 . . 1 . . . . 11 ILE CD1 . 17625 1 78 . 1 1 11 11 ILE N N 15 119.600 . . 1 . . . . 11 ILE N . 17625 1 79 . 1 1 12 12 ASN H H 1 9.529 . . 1 . . . . 12 ASN H . 17625 1 80 . 1 1 12 12 ASN HA H 1 5.031 . . 1 . . . . 12 ASN HA . 17625 1 81 . 1 1 12 12 ASN C C 13 172.100 . . 1 . . . . 12 ASN C . 17625 1 82 . 1 1 12 12 ASN CA C 13 53.100 . . 1 . . . . 12 ASN CA . 17625 1 83 . 1 1 12 12 ASN CB C 13 43.890 . . 1 . . . . 12 ASN CB . 17625 1 84 . 1 1 12 12 ASN N N 15 126.900 . . 1 . . . . 12 ASN N . 17625 1 85 . 1 1 12 12 ASN ND2 N 15 114.400 . . 1 . . . . 12 ASN ND2 . 17625 1 86 . 1 1 13 13 TYR H H 1 8.825 . . 1 . . . . 13 TYR H . 17625 1 87 . 1 1 13 13 TYR HA H 1 5.265 . . 1 . . . . 13 TYR HA . 17625 1 88 . 1 1 13 13 TYR C C 13 172.400 . . 1 . . . . 13 TYR C . 17625 1 89 . 1 1 13 13 TYR CA C 13 56.420 . . 1 . . . . 13 TYR CA . 17625 1 90 . 1 1 13 13 TYR CB C 13 42.190 . . 1 . . . . 13 TYR CB . 17625 1 91 . 1 1 13 13 TYR N N 15 122.900 . . 1 . . . . 13 TYR N . 17625 1 92 . 1 1 14 14 ASP H H 1 7.504 . . 1 . . . . 14 ASP H . 17625 1 93 . 1 1 14 14 ASP HA H 1 4.969 . . 1 . . . . 14 ASP HA . 17625 1 94 . 1 1 14 14 ASP C C 13 173.700 . . 1 . . . . 14 ASP C . 17625 1 95 . 1 1 14 14 ASP CA C 13 56.380 . . 1 . . . . 14 ASP CA . 17625 1 96 . 1 1 14 14 ASP CB C 13 42.200 . . 1 . . . . 14 ASP CB . 17625 1 97 . 1 1 14 14 ASP N N 15 128.800 . . 1 . . . . 14 ASP N . 17625 1 98 . 1 1 15 15 PRO HA H 1 3.946 . . 1 . . . . 15 PRO HA . 17625 1 99 . 1 1 15 15 PRO C C 13 178.300 . . 1 . . . . 15 PRO C . 17625 1 100 . 1 1 15 15 PRO CA C 13 63.700 . . 1 . . . . 15 PRO CA . 17625 1 101 . 1 1 15 15 PRO CB C 13 32.460 . . 1 . . . . 15 PRO CB . 17625 1 102 . 1 1 15 15 PRO CG C 13 27.010 . . 1 . . . . 15 PRO CG . 17625 1 103 . 1 1 15 15 PRO CD C 13 51.000 . . 1 . . . . 15 PRO CD . 17625 1 104 . 1 1 16 16 ASP H H 1 8.000 . . 1 . . . . 16 ASP H . 17625 1 105 . 1 1 16 16 ASP HA H 1 4.421 . . 1 . . . . 16 ASP HA . 17625 1 106 . 1 1 16 16 ASP C C 13 176.500 . . 1 . . . . 16 ASP C . 17625 1 107 . 1 1 16 16 ASP CA C 13 56.670 . . 1 . . . . 16 ASP CA . 17625 1 108 . 1 1 16 16 ASP CB C 13 40.910 . . 1 . . . . 16 ASP CB . 17625 1 109 . 1 1 16 16 ASP N N 15 117.200 . . 1 . . . . 16 ASP N . 17625 1 110 . 1 1 17 17 SER H H 1 7.366 . . 1 . . . . 17 SER H . 17625 1 111 . 1 1 17 17 SER HA H 1 4.417 . . 1 . . . . 17 SER HA . 17625 1 112 . 1 1 17 17 SER C C 13 177.000 . . 1 . . . . 17 SER C . 17625 1 113 . 1 1 17 17 SER CA C 13 58.260 . . 1 . . . . 17 SER CA . 17625 1 114 . 1 1 17 17 SER CB C 13 64.930 . . 1 . . . . 17 SER CB . 17625 1 115 . 1 1 17 17 SER N N 15 112.100 . . 1 . . . . 17 SER N . 17625 1 116 . 1 1 18 18 THR H H 1 8.278 . . 1 . . . . 18 THR H . 17625 1 117 . 1 1 18 18 THR HA H 1 4.168 . . 1 . . . . 18 THR HA . 17625 1 118 . 1 1 18 18 THR HB H 1 4.841 . . 1 . . . . 18 THR HB . 17625 1 119 . 1 1 18 18 THR HG21 H 1 0.902 . . 1 . . . . 18 THR HG21 . 17625 1 120 . 1 1 18 18 THR HG22 H 1 0.902 . . 1 . . . . 18 THR HG22 . 17625 1 121 . 1 1 18 18 THR HG23 H 1 0.902 . . 1 . . . . 18 THR HG23 . 17625 1 122 . 1 1 18 18 THR C C 13 173.100 . . 1 . . . . 18 THR C . 17625 1 123 . 1 1 18 18 THR CA C 13 64.210 . . 1 . . . . 18 THR CA . 17625 1 124 . 1 1 18 18 THR CB C 13 68.840 . . 1 . . . . 18 THR CB . 17625 1 125 . 1 1 18 18 THR CG2 C 13 21.930 . . 1 . . . . 18 THR CG2 . 17625 1 126 . 1 1 18 18 THR N N 15 117.200 . . 1 . . . . 18 THR N . 17625 1 127 . 1 1 19 19 ILE H H 1 7.940 . . 1 . . . . 19 ILE H . 17625 1 128 . 1 1 19 19 ILE HA H 1 4.476 . . 1 . . . . 19 ILE HA . 17625 1 129 . 1 1 19 19 ILE HB H 1 1.684 . . 1 . . . . 19 ILE HB . 17625 1 130 . 1 1 19 19 ILE HG21 H 1 0.766 . . 1 . . . . 19 ILE HG21 . 17625 1 131 . 1 1 19 19 ILE HG22 H 1 0.766 . . 1 . . . . 19 ILE HG22 . 17625 1 132 . 1 1 19 19 ILE HG23 H 1 0.766 . . 1 . . . . 19 ILE HG23 . 17625 1 133 . 1 1 19 19 ILE HD11 H 1 0.783 . . 1 . . . . 19 ILE HD11 . 17625 1 134 . 1 1 19 19 ILE HD12 H 1 0.783 . . 1 . . . . 19 ILE HD12 . 17625 1 135 . 1 1 19 19 ILE HD13 H 1 0.783 . . 1 . . . . 19 ILE HD13 . 17625 1 136 . 1 1 19 19 ILE C C 13 175.700 . . 1 . . . . 19 ILE C . 17625 1 137 . 1 1 19 19 ILE CA C 13 62.870 . . 1 . . . . 19 ILE CA . 17625 1 138 . 1 1 19 19 ILE CB C 13 37.890 . . 1 . . . . 19 ILE CB . 17625 1 139 . 1 1 19 19 ILE CG1 C 13 28.570 . . 1 . . . . 19 ILE CG1 . 17625 1 140 . 1 1 19 19 ILE CG2 C 13 17.530 . . 1 . . . . 19 ILE CG2 . 17625 1 141 . 1 1 19 19 ILE CD1 C 13 11.920 . . 1 . . . . 19 ILE CD1 . 17625 1 142 . 1 1 19 19 ILE N N 15 121.700 . . 1 . . . . 19 ILE N . 17625 1 143 . 1 1 20 20 LEU H H 1 9.530 . . 1 . . . . 20 LEU H . 17625 1 144 . 1 1 20 20 LEU HA H 1 5.362 . . 1 . . . . 20 LEU HA . 17625 1 145 . 1 1 20 20 LEU HG H 1 1.219 . . 1 . . . . 20 LEU HG . 17625 1 146 . 1 1 20 20 LEU C C 13 174.200 . . 1 . . . . 20 LEU C . 17625 1 147 . 1 1 20 20 LEU CA C 13 53.340 . . 1 . . . . 20 LEU CA . 17625 1 148 . 1 1 20 20 LEU CB C 13 45.220 . . 1 . . . . 20 LEU CB . 17625 1 149 . 1 1 20 20 LEU CG C 13 27.480 . . 1 . . . . 20 LEU CG . 17625 1 150 . 1 1 20 20 LEU N N 15 136.300 . . 1 . . . . 20 LEU N . 17625 1 151 . 1 1 21 21 SER H H 1 9.510 . . 1 . . . . 21 SER H . 17625 1 152 . 1 1 21 21 SER HA H 1 5.611 . . 1 . . . . 21 SER HA . 17625 1 153 . 1 1 21 21 SER C C 13 172.400 . . 1 . . . . 21 SER C . 17625 1 154 . 1 1 21 21 SER CA C 13 56.150 . . 1 . . . . 21 SER CA . 17625 1 155 . 1 1 21 21 SER CB C 13 67.020 . . 1 . . . . 21 SER CB . 17625 1 156 . 1 1 21 21 SER N N 15 121.400 . . 1 . . . . 21 SER N . 17625 1 157 . 1 1 22 22 ALA H H 1 8.603 . . 1 . . . . 22 ALA H . 17625 1 158 . 1 1 22 22 ALA HA H 1 4.791 . . 1 . . . . 22 ALA HA . 17625 1 159 . 1 1 22 22 ALA HB1 H 1 1.557 . . 1 . . . . 22 ALA HB1 . 17625 1 160 . 1 1 22 22 ALA HB2 H 1 1.557 . . 1 . . . . 22 ALA HB2 . 17625 1 161 . 1 1 22 22 ALA HB3 H 1 1.557 . . 1 . . . . 22 ALA HB3 . 17625 1 162 . 1 1 22 22 ALA C C 13 175.800 . . 1 . . . . 22 ALA C . 17625 1 163 . 1 1 22 22 ALA CA C 13 51.510 . . 1 . . . . 22 ALA CA . 17625 1 164 . 1 1 22 22 ALA CB C 13 24.340 . . 1 . . . . 22 ALA CB . 17625 1 165 . 1 1 22 22 ALA N N 15 120.000 . . 1 . . . . 22 ALA N . 17625 1 166 . 1 1 23 23 GLU H H 1 8.819 . . 1 . . . . 23 GLU H . 17625 1 167 . 1 1 23 23 GLU HA H 1 5.047 . . 1 . . . . 23 GLU HA . 17625 1 168 . 1 1 23 23 GLU C C 13 175.800 . . 1 . . . . 23 GLU C . 17625 1 169 . 1 1 23 23 GLU CA C 13 56.070 . . 1 . . . . 23 GLU CA . 17625 1 170 . 1 1 23 23 GLU CB C 13 31.470 . . 1 . . . . 23 GLU CB . 17625 1 171 . 1 1 23 23 GLU CG C 13 36.350 . . 1 . . . . 23 GLU CG . 17625 1 172 . 1 1 23 23 GLU N N 15 119.900 . . 1 . . . . 23 GLU N . 17625 1 173 . 1 1 24 24 CYS H H 1 8.905 . . 1 . . . . 24 CYS H . 17625 1 174 . 1 1 24 24 CYS HA H 1 5.301 . . 1 . . . . 24 CYS HA . 17625 1 175 . 1 1 24 24 CYS C C 13 173.300 . . 1 . . . . 24 CYS C . 17625 1 176 . 1 1 24 24 CYS CA C 13 54.200 . . 1 . . . . 24 CYS CA . 17625 1 177 . 1 1 24 24 CYS CB C 13 47.220 . . 1 . . . . 24 CYS CB . 17625 1 178 . 1 1 24 24 CYS N N 15 121.400 . . 1 . . . . 24 CYS N . 17625 1 179 . 1 1 25 25 GLN H H 1 8.539 . . 1 . . . . 25 GLN H . 17625 1 180 . 1 1 25 25 GLN HA H 1 3.785 . . 1 . . . . 25 GLN HA . 17625 1 181 . 1 1 25 25 GLN C C 13 175.600 . . 1 . . . . 25 GLN C . 17625 1 182 . 1 1 25 25 GLN CA C 13 56.080 . . 1 . . . . 25 GLN CA . 17625 1 183 . 1 1 25 25 GLN CB C 13 28.490 . . 1 . . . . 25 GLN CB . 17625 1 184 . 1 1 25 25 GLN CG C 13 33.390 . . 1 . . . . 25 GLN CG . 17625 1 185 . 1 1 25 25 GLN N N 15 126.000 . . 1 . . . . 25 GLN N . 17625 1 186 . 1 1 25 25 GLN NE2 N 15 111.200 . . 1 . . . . 25 GLN NE2 . 17625 1 187 . 1 1 26 26 ALA H H 1 8.853 . . 1 . . . . 26 ALA H . 17625 1 188 . 1 1 26 26 ALA HA H 1 4.307 . . 1 . . . . 26 ALA HA . 17625 1 189 . 1 1 26 26 ALA HB1 H 1 1.445 . . 1 . . . . 26 ALA HB1 . 17625 1 190 . 1 1 26 26 ALA HB2 H 1 1.445 . . 1 . . . . 26 ALA HB2 . 17625 1 191 . 1 1 26 26 ALA HB3 H 1 1.445 . . 1 . . . . 26 ALA HB3 . 17625 1 192 . 1 1 26 26 ALA C C 13 178.900 . . 1 . . . . 26 ALA C . 17625 1 193 . 1 1 26 26 ALA CA C 13 51.290 . . 1 . . . . 26 ALA CA . 17625 1 194 . 1 1 26 26 ALA CB C 13 20.530 . . 1 . . . . 26 ALA CB . 17625 1 195 . 1 1 26 26 ALA N N 15 130.400 . . 1 . . . . 26 ALA N . 17625 1 196 . 1 1 27 27 ARG H H 1 8.513 . . 1 . . . . 27 ARG H . 17625 1 197 . 1 1 27 27 ARG HA H 1 3.925 . . 1 . . . . 27 ARG HA . 17625 1 198 . 1 1 27 27 ARG C C 13 177.800 . . 1 . . . . 27 ARG C . 17625 1 199 . 1 1 27 27 ARG CA C 13 58.410 . . 1 . . . . 27 ARG CA . 17625 1 200 . 1 1 27 27 ARG CB C 13 29.880 . . 1 . . . . 27 ARG CB . 17625 1 201 . 1 1 27 27 ARG CG C 13 26.850 . . 1 . . . . 27 ARG CG . 17625 1 202 . 1 1 27 27 ARG CD C 13 43.150 . . 1 . . . . 27 ARG CD . 17625 1 203 . 1 1 27 27 ARG N N 15 120.400 . . 1 . . . . 27 ARG N . 17625 1 204 . 1 1 28 28 ASP H H 1 7.990 . . 1 . . . . 28 ASP H . 17625 1 205 . 1 1 28 28 ASP HA H 1 4.417 . . 1 . . . . 28 ASP HA . 17625 1 206 . 1 1 28 28 ASP C C 13 176.900 . . 1 . . . . 28 ASP C . 17625 1 207 . 1 1 28 28 ASP CA C 13 54.030 . . 1 . . . . 28 ASP CA . 17625 1 208 . 1 1 28 28 ASP CB C 13 40.150 . . 1 . . . . 28 ASP CB . 17625 1 209 . 1 1 28 28 ASP N N 15 115.900 . . 1 . . . . 28 ASP N . 17625 1 210 . 1 1 29 29 GLY H H 1 7.962 . . 1 . . . . 29 GLY H . 17625 1 211 . 1 1 29 29 GLY C C 13 174.200 . . 1 . . . . 29 GLY C . 17625 1 212 . 1 1 29 29 GLY CA C 13 44.970 . . 1 . . . . 29 GLY CA . 17625 1 213 . 1 1 29 29 GLY N N 15 108.200 . . 1 . . . . 29 GLY N . 17625 1 214 . 1 1 30 30 GLU H H 1 7.963 . . 1 . . . . 30 GLU H . 17625 1 215 . 1 1 30 30 GLU HA H 1 4.239 . . 1 . . . . 30 GLU HA . 17625 1 216 . 1 1 30 30 GLU C C 13 175.100 . . 1 . . . . 30 GLU C . 17625 1 217 . 1 1 30 30 GLU CA C 13 56.280 . . 1 . . . . 30 GLU CA . 17625 1 218 . 1 1 30 30 GLU CB C 13 30.350 . . 1 . . . . 30 GLU CB . 17625 1 219 . 1 1 30 30 GLU CG C 13 36.100 . . 1 . . . . 30 GLU CG . 17625 1 220 . 1 1 30 30 GLU N N 15 122.200 . . 1 . . . . 30 GLU N . 17625 1 221 . 1 1 31 31 TRP H H 1 8.775 . . 1 . . . . 31 TRP H . 17625 1 222 . 1 1 31 31 TRP HA H 1 4.503 . . 1 . . . . 31 TRP HA . 17625 1 223 . 1 1 31 31 TRP HD1 H 1 7.300 . . 1 . . . . 31 TRP HD1 . 17625 1 224 . 1 1 31 31 TRP HE1 H 1 10.120 . . 1 . . . . 31 TRP HE1 . 17625 1 225 . 1 1 31 31 TRP HE3 H 1 7.103 . . 1 . . . . 31 TRP HE3 . 17625 1 226 . 1 1 31 31 TRP HZ2 H 1 7.453 . . 1 . . . . 31 TRP HZ2 . 17625 1 227 . 1 1 31 31 TRP HZ3 H 1 7.220 . . 1 . . . . 31 TRP HZ3 . 17625 1 228 . 1 1 31 31 TRP HH2 H 1 7.194 . . 1 . . . . 31 TRP HH2 . 17625 1 229 . 1 1 31 31 TRP C C 13 176.100 . . 1 . . . . 31 TRP C . 17625 1 230 . 1 1 31 31 TRP CA C 13 57.190 . . 1 . . . . 31 TRP CA . 17625 1 231 . 1 1 31 31 TRP CB C 13 29.430 . . 1 . . . . 31 TRP CB . 17625 1 232 . 1 1 31 31 TRP CD1 C 13 127.908 . . 1 . . . . 31 TRP CD1 . 17625 1 233 . 1 1 31 31 TRP CE3 C 13 119.488 . . 1 . . . . 31 TRP CE3 . 17625 1 234 . 1 1 31 31 TRP CZ3 C 13 122.560 . . 1 . . . . 31 TRP CZ3 . 17625 1 235 . 1 1 31 31 TRP N N 15 124.200 . . 1 . . . . 31 TRP N . 17625 1 236 . 1 1 31 31 TRP NE1 N 15 129.700 . . 1 . . . . 31 TRP NE1 . 17625 1 237 . 1 1 32 32 LEU H H 1 8.957 . . 1 . . . . 32 LEU H . 17625 1 238 . 1 1 32 32 LEU HA H 1 5.071 . . 1 . . . . 32 LEU HA . 17625 1 239 . 1 1 32 32 LEU HG H 1 0.890 . . 1 . . . . 32 LEU HG . 17625 1 240 . 1 1 32 32 LEU C C 13 175.000 . . 1 . . . . 32 LEU C . 17625 1 241 . 1 1 32 32 LEU CA C 13 51.840 . . 1 . . . . 32 LEU CA . 17625 1 242 . 1 1 32 32 LEU CB C 13 44.410 . . 1 . . . . 32 LEU CB . 17625 1 243 . 1 1 32 32 LEU N N 15 125.500 . . 1 . . . . 32 LEU N . 17625 1 244 . 1 1 33 33 PRO HA H 1 4.909 . . 1 . . . . 33 PRO HA . 17625 1 245 . 1 1 33 33 PRO C C 13 176.600 . . 1 . . . . 33 PRO C . 17625 1 246 . 1 1 33 33 PRO CA C 13 63.350 . . 1 . . . . 33 PRO CA . 17625 1 247 . 1 1 33 33 PRO CB C 13 31.920 . . 1 . . . . 33 PRO CB . 17625 1 248 . 1 1 33 33 PRO CG C 13 27.310 . . 1 . . . . 33 PRO CG . 17625 1 249 . 1 1 33 33 PRO CD C 13 51.180 . . 1 . . . . 33 PRO CD . 17625 1 250 . 1 1 34 34 THR H H 1 9.146 . . 1 . . . . 34 THR H . 17625 1 251 . 1 1 34 34 THR HA H 1 4.594 . . 1 . . . . 34 THR HA . 17625 1 252 . 1 1 34 34 THR HB H 1 3.888 . . 1 . . . . 34 THR HB . 17625 1 253 . 1 1 34 34 THR HG21 H 1 1.121 . . 1 . . . . 34 THR HG21 . 17625 1 254 . 1 1 34 34 THR HG22 H 1 1.121 . . 1 . . . . 34 THR HG22 . 17625 1 255 . 1 1 34 34 THR HG23 H 1 1.121 . . 1 . . . . 34 THR HG23 . 17625 1 256 . 1 1 34 34 THR C C 13 172.500 . . 1 . . . . 34 THR C . 17625 1 257 . 1 1 34 34 THR CA C 13 62.100 . . 1 . . . . 34 THR CA . 17625 1 258 . 1 1 34 34 THR CB C 13 71.990 . . 1 . . . . 34 THR CB . 17625 1 259 . 1 1 34 34 THR CG2 C 13 20.300 . . 1 . . . . 34 THR CG2 . 17625 1 260 . 1 1 34 34 THR N N 15 120.800 . . 1 . . . . 34 THR N . 17625 1 261 . 1 1 35 35 GLU H H 1 8.375 . . 1 . . . . 35 GLU H . 17625 1 262 . 1 1 35 35 GLU HA H 1 5.285 . . 1 . . . . 35 GLU HA . 17625 1 263 . 1 1 35 35 GLU C C 13 174.800 . . 1 . . . . 35 GLU C . 17625 1 264 . 1 1 35 35 GLU CA C 13 55.480 . . 1 . . . . 35 GLU CA . 17625 1 265 . 1 1 35 35 GLU CB C 13 33.560 . . 1 . . . . 35 GLU CB . 17625 1 266 . 1 1 35 35 GLU CG C 13 36.540 . . 1 . . . . 35 GLU CG . 17625 1 267 . 1 1 35 35 GLU N N 15 124.800 . . 1 . . . . 35 GLU N . 17625 1 268 . 1 1 36 36 LEU H H 1 9.194 . . 1 . . . . 36 LEU H . 17625 1 269 . 1 1 36 36 LEU HA H 1 4.676 . . 1 . . . . 36 LEU HA . 17625 1 270 . 1 1 36 36 LEU HG H 1 1.490 . . 1 . . . . 36 LEU HG . 17625 1 271 . 1 1 36 36 LEU C C 13 174.000 . . 1 . . . . 36 LEU C . 17625 1 272 . 1 1 36 36 LEU CA C 13 54.180 . . 1 . . . . 36 LEU CA . 17625 1 273 . 1 1 36 36 LEU CB C 13 46.250 . . 1 . . . . 36 LEU CB . 17625 1 274 . 1 1 36 36 LEU CG C 13 27.440 . . 1 . . . . 36 LEU CG . 17625 1 275 . 1 1 36 36 LEU N N 15 124.700 . . 1 . . . . 36 LEU N . 17625 1 276 . 1 1 37 37 ARG H H 1 9.143 . . 1 . . . . 37 ARG H . 17625 1 277 . 1 1 37 37 ARG HA H 1 4.388 . . 1 . . . . 37 ARG HA . 17625 1 278 . 1 1 37 37 ARG HE H 1 7.234 . . 1 . . . . 37 ARG HE . 17625 1 279 . 1 1 37 37 ARG C C 13 176.400 . . 1 . . . . 37 ARG C . 17625 1 280 . 1 1 37 37 ARG CA C 13 56.070 . . 1 . . . . 37 ARG CA . 17625 1 281 . 1 1 37 37 ARG CB C 13 29.910 . . 1 . . . . 37 ARG CB . 17625 1 282 . 1 1 37 37 ARG CG C 13 27.910 . . 1 . . . . 37 ARG CG . 17625 1 283 . 1 1 37 37 ARG CD C 13 43.530 . . 1 . . . . 37 ARG CD . 17625 1 284 . 1 1 37 37 ARG N N 15 126.600 . . 1 . . . . 37 ARG N . 17625 1 285 . 1 1 37 37 ARG NE N 15 84.200 . . 1 . . . . 37 ARG NE . 17625 1 286 . 1 1 38 38 LEU H H 1 9.215 . . 1 . . . . 38 LEU H . 17625 1 287 . 1 1 38 38 LEU HA H 1 4.254 . . 1 . . . . 38 LEU HA . 17625 1 288 . 1 1 38 38 LEU HG H 1 2.333 . . 1 . . . . 38 LEU HG . 17625 1 289 . 1 1 38 38 LEU C C 13 179.600 . . 1 . . . . 38 LEU C . 17625 1 290 . 1 1 38 38 LEU CA C 13 59.230 . . 1 . . . . 38 LEU CA . 17625 1 291 . 1 1 38 38 LEU CB C 13 40.390 . . 1 . . . . 38 LEU CB . 17625 1 292 . 1 1 38 38 LEU CG C 13 26.530 . . 1 . . . . 38 LEU CG . 17625 1 293 . 1 1 38 38 LEU N N 15 127.600 . . 1 . . . . 38 LEU N . 17625 1 294 . 1 1 39 39 SER H H 1 9.489 . . 1 . . . . 39 SER H . 17625 1 295 . 1 1 39 39 SER HA H 1 4.420 . . 1 . . . . 39 SER HA . 17625 1 296 . 1 1 39 39 SER C C 13 175.700 . . 1 . . . . 39 SER C . 17625 1 297 . 1 1 39 39 SER CA C 13 61.580 . . 1 . . . . 39 SER CA . 17625 1 298 . 1 1 39 39 SER CB C 13 63.250 . . 1 . . . . 39 SER CB . 17625 1 299 . 1 1 39 39 SER N N 15 115.800 . . 1 . . . . 39 SER N . 17625 1 300 . 1 1 40 40 ASP H H 1 7.656 . . 1 . . . . 40 ASP H . 17625 1 301 . 1 1 40 40 ASP HA H 1 4.605 . . 1 . . . . 40 ASP HA . 17625 1 302 . 1 1 40 40 ASP C C 13 176.200 . . 1 . . . . 40 ASP C . 17625 1 303 . 1 1 40 40 ASP CA C 13 55.690 . . 1 . . . . 40 ASP CA . 17625 1 304 . 1 1 40 40 ASP CB C 13 40.890 . . 1 . . . . 40 ASP CB . 17625 1 305 . 1 1 40 40 ASP N N 15 118.800 . . 1 . . . . 40 ASP N . 17625 1 306 . 1 1 41 41 HIS H H 1 7.965 . . 1 . . . . 41 HIS H . 17625 1 307 . 1 1 41 41 HIS HA H 1 4.974 . . 1 . . . . 41 HIS HA . 17625 1 308 . 1 1 41 41 HIS HD1 H 1 7.324 . . 1 . . . . 41 HIS HD1 . 17625 1 309 . 1 1 41 41 HIS HD2 H 1 7.188 . . 1 . . . . 41 HIS HD2 . 17625 1 310 . 1 1 41 41 HIS HE1 H 1 7.758 . . 1 . . . . 41 HIS HE1 . 17625 1 311 . 1 1 41 41 HIS HE2 H 1 7.054 . . 1 . . . . 41 HIS HE2 . 17625 1 312 . 1 1 41 41 HIS C C 13 173.900 . . 1 . . . . 41 HIS C . 17625 1 313 . 1 1 41 41 HIS CA C 13 57.550 . . 1 . . . . 41 HIS CA . 17625 1 314 . 1 1 41 41 HIS CB C 13 35.300 . . 1 . . . . 41 HIS CB . 17625 1 315 . 1 1 41 41 HIS CD2 C 13 121.750 . . 1 . . . . 41 HIS CD2 . 17625 1 316 . 1 1 41 41 HIS N N 15 115.900 . . 1 . . . . 41 HIS N . 17625 1 317 . 1 1 42 42 ILE H H 1 7.731 . . 1 . . . . 42 ILE H . 17625 1 318 . 1 1 42 42 ILE HA H 1 4.686 . . 1 . . . . 42 ILE HA . 17625 1 319 . 1 1 42 42 ILE HB H 1 1.349 . . 1 . . . . 42 ILE HB . 17625 1 320 . 1 1 42 42 ILE HG21 H 1 0.196 . . 1 . . . . 42 ILE HG21 . 17625 1 321 . 1 1 42 42 ILE HG22 H 1 0.196 . . 1 . . . . 42 ILE HG22 . 17625 1 322 . 1 1 42 42 ILE HG23 H 1 0.196 . . 1 . . . . 42 ILE HG23 . 17625 1 323 . 1 1 42 42 ILE HD11 H 1 0.318 . . 1 . . . . 42 ILE HD11 . 17625 1 324 . 1 1 42 42 ILE HD12 H 1 0.318 . . 1 . . . . 42 ILE HD12 . 17625 1 325 . 1 1 42 42 ILE HD13 H 1 0.318 . . 1 . . . . 42 ILE HD13 . 17625 1 326 . 1 1 42 42 ILE C C 13 174.500 . . 1 . . . . 42 ILE C . 17625 1 327 . 1 1 42 42 ILE CA C 13 59.860 . . 1 . . . . 42 ILE CA . 17625 1 328 . 1 1 42 42 ILE CB C 13 40.500 . . 1 . . . . 42 ILE CB . 17625 1 329 . 1 1 42 42 ILE CG1 C 13 28.030 . . 1 . . . . 42 ILE CG1 . 17625 1 330 . 1 1 42 42 ILE CG2 C 13 18.650 . . 1 . . . . 42 ILE CG2 . 17625 1 331 . 1 1 42 42 ILE CD1 C 13 14.940 . . 1 . . . . 42 ILE CD1 . 17625 1 332 . 1 1 42 42 ILE N N 15 119.600 . . 1 . . . . 42 ILE N . 17625 1 333 . 1 1 43 43 GLY H H 1 8.682 . . 1 . . . . 43 GLY H . 17625 1 334 . 1 1 43 43 GLY C C 13 170.900 . . 1 . . . . 43 GLY C . 17625 1 335 . 1 1 43 43 GLY CA C 13 43.850 . . 1 . . . . 43 GLY CA . 17625 1 336 . 1 1 43 43 GLY N N 15 110.800 . . 1 . . . . 43 GLY N . 17625 1 337 . 1 1 44 44 ASN H H 1 8.661 . . 1 . . . . 44 ASN H . 17625 1 338 . 1 1 44 44 ASN HA H 1 4.757 . . 1 . . . . 44 ASN HA . 17625 1 339 . 1 1 44 44 ASN C C 13 175.800 . . 1 . . . . 44 ASN C . 17625 1 340 . 1 1 44 44 ASN CA C 13 51.340 . . 1 . . . . 44 ASN CA . 17625 1 341 . 1 1 44 44 ASN CB C 13 39.510 . . 1 . . . . 44 ASN CB . 17625 1 342 . 1 1 44 44 ASN CG C 13 176.800 . . 1 . . . . 44 ASN CG . 17625 1 343 . 1 1 44 44 ASN N N 15 116.300 . . 1 . . . . 44 ASN N . 17625 1 344 . 1 1 44 44 ASN ND2 N 15 110.600 . . 1 . . . . 44 ASN ND2 . 17625 1 345 . 1 1 45 45 ILE H H 1 9.046 . . 1 . . . . 45 ILE H . 17625 1 346 . 1 1 45 45 ILE HA H 1 4.212 . . 1 . . . . 45 ILE HA . 17625 1 347 . 1 1 45 45 ILE HB H 1 1.859 . . 1 . . . . 45 ILE HB . 17625 1 348 . 1 1 45 45 ILE HG21 H 1 0.767 . . 1 . . . . 45 ILE HG21 . 17625 1 349 . 1 1 45 45 ILE HG22 H 1 0.767 . . 1 . . . . 45 ILE HG22 . 17625 1 350 . 1 1 45 45 ILE HG23 H 1 0.767 . . 1 . . . . 45 ILE HG23 . 17625 1 351 . 1 1 45 45 ILE HD11 H 1 0.648 . . 1 . . . . 45 ILE HD11 . 17625 1 352 . 1 1 45 45 ILE HD12 H 1 0.648 . . 1 . . . . 45 ILE HD12 . 17625 1 353 . 1 1 45 45 ILE HD13 H 1 0.648 . . 1 . . . . 45 ILE HD13 . 17625 1 354 . 1 1 45 45 ILE C C 13 175.800 . . 1 . . . . 45 ILE C . 17625 1 355 . 1 1 45 45 ILE CA C 13 59.090 . . 1 . . . . 45 ILE CA . 17625 1 356 . 1 1 45 45 ILE CB C 13 36.590 . . 1 . . . . 45 ILE CB . 17625 1 357 . 1 1 45 45 ILE CG1 C 13 27.160 . . 1 . . . . 45 ILE CG1 . 17625 1 358 . 1 1 45 45 ILE CG2 C 13 17.300 . . 1 . . . . 45 ILE CG2 . 17625 1 359 . 1 1 45 45 ILE CD1 C 13 11.580 . . 1 . . . . 45 ILE CD1 . 17625 1 360 . 1 1 45 45 ILE N N 15 127.800 . . 1 . . . . 45 ILE N . 17625 1 361 . 1 1 46 46 ASP H H 1 9.057 . . 1 . . . . 46 ASP H . 17625 1 362 . 1 1 46 46 ASP HA H 1 4.154 . . 1 . . . . 46 ASP HA . 17625 1 363 . 1 1 46 46 ASP C C 13 173.800 . . 1 . . . . 46 ASP C . 17625 1 364 . 1 1 46 46 ASP CA C 13 54.960 . . 1 . . . . 46 ASP CA . 17625 1 365 . 1 1 46 46 ASP CB C 13 40.330 . . 1 . . . . 46 ASP CB . 17625 1 366 . 1 1 46 46 ASP N N 15 127.900 . . 1 . . . . 46 ASP N . 17625 1 367 . 1 1 47 47 GLY H H 1 8.245 . . 1 . . . . 47 GLY H . 17625 1 368 . 1 1 47 47 GLY C C 13 171.100 . . 1 . . . . 47 GLY C . 17625 1 369 . 1 1 47 47 GLY CA C 13 45.640 . . 1 . . . . 47 GLY CA . 17625 1 370 . 1 1 47 47 GLY N N 15 107.600 . . 1 . . . . 47 GLY N . 17625 1 371 . 1 1 48 48 GLU H H 1 7.147 . . 1 . . . . 48 GLU H . 17625 1 372 . 1 1 48 48 GLU HA H 1 4.753 . . 1 . . . . 48 GLU HA . 17625 1 373 . 1 1 48 48 GLU C C 13 176.100 . . 1 . . . . 48 GLU C . 17625 1 374 . 1 1 48 48 GLU CA C 13 52.930 . . 1 . . . . 48 GLU CA . 17625 1 375 . 1 1 48 48 GLU CB C 13 32.280 . . 1 . . . . 48 GLU CB . 17625 1 376 . 1 1 48 48 GLU CG C 13 35.820 . . 1 . . . . 48 GLU CG . 17625 1 377 . 1 1 48 48 GLU N N 15 115.900 . . 1 . . . . 48 GLU N . 17625 1 378 . 1 1 49 49 LEU H H 1 7.660 . . 1 . . . . 49 LEU H . 17625 1 379 . 1 1 49 49 LEU HA H 1 4.703 . . 1 . . . . 49 LEU HA . 17625 1 380 . 1 1 49 49 LEU HG H 1 1.594 . . 1 . . . . 49 LEU HG . 17625 1 381 . 1 1 49 49 LEU C C 13 177.400 . . 1 . . . . 49 LEU C . 17625 1 382 . 1 1 49 49 LEU CA C 13 54.330 . . 1 . . . . 49 LEU CA . 17625 1 383 . 1 1 49 49 LEU CB C 13 42.810 . . 1 . . . . 49 LEU CB . 17625 1 384 . 1 1 49 49 LEU CG C 13 26.350 . . 1 . . . . 49 LEU CG . 17625 1 385 . 1 1 49 49 LEU N N 15 124.500 . . 1 . . . . 49 LEU N . 17625 1 386 . 1 1 50 50 GLN H H 1 8.598 . . 1 . . . . 50 GLN H . 17625 1 387 . 1 1 50 50 GLN HA H 1 4.512 . . 1 . . . . 50 GLN HA . 17625 1 388 . 1 1 50 50 GLN C C 13 175.600 . . 1 . . . . 50 GLN C . 17625 1 389 . 1 1 50 50 GLN CA C 13 54.640 . . 1 . . . . 50 GLN CA . 17625 1 390 . 1 1 50 50 GLN CB C 13 33.430 . . 1 . . . . 50 GLN CB . 17625 1 391 . 1 1 50 50 GLN CG C 13 32.740 . . 1 . . . . 50 GLN CG . 17625 1 392 . 1 1 50 50 GLN N N 15 119.400 . . 1 . . . . 50 GLN N . 17625 1 393 . 1 1 50 50 GLN NE2 N 15 110.600 . . 1 . . . . 50 GLN NE2 . 17625 1 394 . 1 1 51 51 PHE H H 1 8.537 . . 1 . . . . 51 PHE H . 17625 1 395 . 1 1 51 51 PHE HA H 1 5.202 . . 1 . . . . 51 PHE HA . 17625 1 396 . 1 1 51 51 PHE C C 13 177.100 . . 1 . . . . 51 PHE C . 17625 1 397 . 1 1 51 51 PHE CA C 13 58.650 . . 1 . . . . 51 PHE CA . 17625 1 398 . 1 1 51 51 PHE CB C 13 39.840 . . 1 . . . . 51 PHE CB . 17625 1 399 . 1 1 51 51 PHE N N 15 121.100 . . 1 . . . . 51 PHE N . 17625 1 400 . 1 1 52 52 GLY H H 1 8.738 . . 1 . . . . 52 GLY H . 17625 1 401 . 1 1 52 52 GLY C C 13 173.600 . . 1 . . . . 52 GLY C . 17625 1 402 . 1 1 52 52 GLY CA C 13 45.750 . . 1 . . . . 52 GLY CA . 17625 1 403 . 1 1 52 52 GLY N N 15 108.100 . . 1 . . . . 52 GLY N . 17625 1 404 . 1 1 53 53 ASP H H 1 7.167 . . 1 . . . . 53 ASP H . 17625 1 405 . 1 1 53 53 ASP HA H 1 4.637 . . 1 . . . . 53 ASP HA . 17625 1 406 . 1 1 53 53 ASP C C 13 172.600 . . 1 . . . . 53 ASP C . 17625 1 407 . 1 1 53 53 ASP CA C 13 52.760 . . 1 . . . . 53 ASP CA . 17625 1 408 . 1 1 53 53 ASP CB C 13 44.150 . . 1 . . . . 53 ASP CB . 17625 1 409 . 1 1 53 53 ASP N N 15 121.100 . . 1 . . . . 53 ASP N . 17625 1 410 . 1 1 54 54 GLN H H 1 9.233 . . 1 . . . . 54 GLN H . 17625 1 411 . 1 1 54 54 GLN HA H 1 4.818 . . 1 . . . . 54 GLN HA . 17625 1 412 . 1 1 54 54 GLN C C 13 177.300 . . 1 . . . . 54 GLN C . 17625 1 413 . 1 1 54 54 GLN CA C 13 56.050 . . 1 . . . . 54 GLN CA . 17625 1 414 . 1 1 54 54 GLN CB C 13 33.400 . . 1 . . . . 54 GLN CB . 17625 1 415 . 1 1 54 54 GLN CG C 13 33.830 . . 1 . . . . 54 GLN CG . 17625 1 416 . 1 1 54 54 GLN N N 15 115.600 . . 1 . . . . 54 GLN N . 17625 1 417 . 1 1 55 55 ASN H H 1 9.958 . . 1 . . . . 55 ASN H . 17625 1 418 . 1 1 55 55 ASN HA H 1 5.159 . . 1 . . . . 55 ASN HA . 17625 1 419 . 1 1 55 55 ASN C C 13 178.000 . . 1 . . . . 55 ASN C . 17625 1 420 . 1 1 55 55 ASN CA C 13 54.720 . . 1 . . . . 55 ASN CA . 17625 1 421 . 1 1 55 55 ASN CB C 13 36.080 . . 1 . . . . 55 ASN CB . 17625 1 422 . 1 1 55 55 ASN CG C 13 178.400 . . 1 . . . . 55 ASN CG . 17625 1 423 . 1 1 55 55 ASN N N 15 111.500 . . 1 . . . . 55 ASN N . 17625 1 424 . 1 1 55 55 ASN ND2 N 15 114.900 . . 1 . . . . 55 ASN ND2 . 17625 1 425 . 1 1 56 56 PHE H H 1 8.389 . . 1 . . . . 56 PHE H . 17625 1 426 . 1 1 56 56 PHE HA H 1 4.064 . . 1 . . . . 56 PHE HA . 17625 1 427 . 1 1 56 56 PHE HZ H 1 7.192 . . 1 . . . . 56 PHE HZ . 17625 1 428 . 1 1 56 56 PHE C C 13 173.900 . . 1 . . . . 56 PHE C . 17625 1 429 . 1 1 56 56 PHE CA C 13 60.640 . . 1 . . . . 56 PHE CA . 17625 1 430 . 1 1 56 56 PHE CB C 13 37.160 . . 1 . . . . 56 PHE CB . 17625 1 431 . 1 1 56 56 PHE N N 15 116.700 . . 1 . . . . 56 PHE N . 17625 1 432 . 1 1 57 57 GLN H H 1 7.660 . . 1 . . . . 57 GLN H . 17625 1 433 . 1 1 57 57 GLN HA H 1 3.520 . . 1 . . . . 57 GLN HA . 17625 1 434 . 1 1 57 57 GLN C C 13 176.100 . . 1 . . . . 57 GLN C . 17625 1 435 . 1 1 57 57 GLN CA C 13 57.490 . . 1 . . . . 57 GLN CA . 17625 1 436 . 1 1 57 57 GLN CB C 13 24.720 . . 1 . . . . 57 GLN CB . 17625 1 437 . 1 1 57 57 GLN CG C 13 32.270 . . 1 . . . . 57 GLN CG . 17625 1 438 . 1 1 57 57 GLN N N 15 121.100 . . 1 . . . . 57 GLN N . 17625 1 439 . 1 1 57 57 GLN NE2 N 15 107.300 . . 1 . . . . 57 GLN NE2 . 17625 1 440 . 1 1 58 58 GLU H H 1 7.393 . . 1 . . . . 58 GLU H . 17625 1 441 . 1 1 58 58 GLU HA H 1 4.163 . . 1 . . . . 58 GLU HA . 17625 1 442 . 1 1 58 58 GLU C C 13 178.700 . . 1 . . . . 58 GLU C . 17625 1 443 . 1 1 58 58 GLU CA C 13 58.320 . . 1 . . . . 58 GLU CA . 17625 1 444 . 1 1 58 58 GLU CB C 13 30.350 . . 1 . . . . 58 GLU CB . 17625 1 445 . 1 1 58 58 GLU CG C 13 36.830 . . 1 . . . . 58 GLU CG . 17625 1 446 . 1 1 58 58 GLU N N 15 118.500 . . 1 . . . . 58 GLU N . 17625 1 447 . 1 1 59 59 THR H H 1 7.545 . . 1 . . . . 59 THR H . 17625 1 448 . 1 1 59 59 THR HA H 1 4.674 . . 1 . . . . 59 THR HA . 17625 1 449 . 1 1 59 59 THR HB H 1 4.465 . . 1 . . . . 59 THR HB . 17625 1 450 . 1 1 59 59 THR HG21 H 1 1.123 . . 1 . . . . 59 THR HG21 . 17625 1 451 . 1 1 59 59 THR HG22 H 1 1.123 . . 1 . . . . 59 THR HG22 . 17625 1 452 . 1 1 59 59 THR HG23 H 1 1.123 . . 1 . . . . 59 THR HG23 . 17625 1 453 . 1 1 59 59 THR C C 13 171.500 . . 1 . . . . 59 THR C . 17625 1 454 . 1 1 59 59 THR CA C 13 60.480 . . 1 . . . . 59 THR CA . 17625 1 455 . 1 1 59 59 THR CB C 13 69.060 . . 1 . . . . 59 THR CB . 17625 1 456 . 1 1 59 59 THR CG2 C 13 21.740 . . 1 . . . . 59 THR CG2 . 17625 1 457 . 1 1 59 59 THR N N 15 105.500 . . 1 . . . . 59 THR N . 17625 1 458 . 1 1 60 60 CYS H H 1 7.133 . . 1 . . . . 60 CYS H . 17625 1 459 . 1 1 60 60 CYS HA H 1 5.893 . . 1 . . . . 60 CYS HA . 17625 1 460 . 1 1 60 60 CYS C C 13 172.600 . . 1 . . . . 60 CYS C . 17625 1 461 . 1 1 60 60 CYS CA C 13 56.940 . . 1 . . . . 60 CYS CA . 17625 1 462 . 1 1 60 60 CYS CB C 13 50.270 . . 1 . . . . 60 CYS CB . 17625 1 463 . 1 1 60 60 CYS N N 15 116.600 . . 1 . . . . 60 CYS N . 17625 1 464 . 1 1 61 61 GLN H H 1 9.955 . . 1 . . . . 61 GLN H . 17625 1 465 . 1 1 61 61 GLN HA H 1 4.923 . . 1 . . . . 61 GLN HA . 17625 1 466 . 1 1 61 61 GLN C C 13 173.400 . . 1 . . . . 61 GLN C . 17625 1 467 . 1 1 61 61 GLN CA C 13 53.710 . . 1 . . . . 61 GLN CA . 17625 1 468 . 1 1 61 61 GLN CB C 13 32.710 . . 1 . . . . 61 GLN CB . 17625 1 469 . 1 1 61 61 GLN CG C 13 32.560 . . 1 . . . . 61 GLN CG . 17625 1 470 . 1 1 61 61 GLN N N 15 119.900 . . 1 . . . . 61 GLN N . 17625 1 471 . 1 1 62 62 ASP H H 1 8.940 . . 1 . . . . 62 ASP H . 17625 1 472 . 1 1 62 62 ASP HA H 1 4.294 . . 1 . . . . 62 ASP HA . 17625 1 473 . 1 1 62 62 ASP C C 13 175.800 . . 1 . . . . 62 ASP C . 17625 1 474 . 1 1 62 62 ASP CA C 13 55.320 . . 1 . . . . 62 ASP CA . 17625 1 475 . 1 1 62 62 ASP CB C 13 39.490 . . 1 . . . . 62 ASP CB . 17625 1 476 . 1 1 62 62 ASP N N 15 117.200 . . 1 . . . . 62 ASP N . 17625 1 477 . 1 1 63 63 CYS H H 1 8.619 . . 1 . . . . 63 CYS H . 17625 1 478 . 1 1 63 63 CYS HA H 1 5.956 . . 1 . . . . 63 CYS HA . 17625 1 479 . 1 1 63 63 CYS C C 13 175.600 . . 1 . . . . 63 CYS C . 17625 1 480 . 1 1 63 63 CYS CA C 13 56.680 . . 1 . . . . 63 CYS CA . 17625 1 481 . 1 1 63 63 CYS CB C 13 44.280 . . 1 . . . . 63 CYS CB . 17625 1 482 . 1 1 63 63 CYS N N 15 116.000 . . 1 . . . . 63 CYS N . 17625 1 483 . 1 1 64 64 ARG H H 1 9.316 . . 1 . . . . 64 ARG H . 17625 1 484 . 1 1 64 64 ARG HA H 1 4.671 . . 1 . . . . 64 ARG HA . 17625 1 485 . 1 1 64 64 ARG HE H 1 7.478 . . 1 . . . . 64 ARG HE . 17625 1 486 . 1 1 64 64 ARG C C 13 173.000 . . 1 . . . . 64 ARG C . 17625 1 487 . 1 1 64 64 ARG CA C 13 54.800 . . 1 . . . . 64 ARG CA . 17625 1 488 . 1 1 64 64 ARG CB C 13 32.440 . . 1 . . . . 64 ARG CB . 17625 1 489 . 1 1 64 64 ARG CG C 13 25.840 . . 1 . . . . 64 ARG CG . 17625 1 490 . 1 1 64 64 ARG CD C 13 43.560 . . 1 . . . . 64 ARG CD . 17625 1 491 . 1 1 64 64 ARG N N 15 120.100 . . 1 . . . . 64 ARG N . 17625 1 492 . 1 1 64 64 ARG NE N 15 86.530 . . 1 . . . . 64 ARG NE . 17625 1 493 . 1 1 65 65 LEU H H 1 8.465 . . 1 . . . . 65 LEU H . 17625 1 494 . 1 1 65 65 LEU HA H 1 5.293 . . 1 . . . . 65 LEU HA . 17625 1 495 . 1 1 65 65 LEU HG H 1 1.487 . . 1 . . . . 65 LEU HG . 17625 1 496 . 1 1 65 65 LEU C C 13 177.800 . . 1 . . . . 65 LEU C . 17625 1 497 . 1 1 65 65 LEU CA C 13 53.320 . . 1 . . . . 65 LEU CA . 17625 1 498 . 1 1 65 65 LEU CB C 13 43.000 . . 1 . . . . 65 LEU CB . 17625 1 499 . 1 1 65 65 LEU CG C 13 26.490 . . 1 . . . . 65 LEU CG . 17625 1 500 . 1 1 65 65 LEU N N 15 117.900 . . 1 . . . . 65 LEU N . 17625 1 501 . 1 1 66 66 GLU H H 1 8.977 . . 1 . . . . 66 GLU H . 17625 1 502 . 1 1 66 66 GLU HA H 1 4.579 . . 1 . . . . 66 GLU HA . 17625 1 503 . 1 1 66 66 GLU C C 13 174.300 . . 1 . . . . 66 GLU C . 17625 1 504 . 1 1 66 66 GLU CA C 13 55.290 . . 1 . . . . 66 GLU CA . 17625 1 505 . 1 1 66 66 GLU CB C 13 33.750 . . 1 . . . . 66 GLU CB . 17625 1 506 . 1 1 66 66 GLU CG C 13 36.350 . . 1 . . . . 66 GLU CG . 17625 1 507 . 1 1 66 66 GLU N N 15 121.600 . . 1 . . . . 66 GLU N . 17625 1 508 . 1 1 67 67 PHE H H 1 8.886 . . 1 . . . . 67 PHE H . 17625 1 509 . 1 1 67 67 PHE HA H 1 5.445 . . 1 . . . . 67 PHE HA . 17625 1 510 . 1 1 67 67 PHE C C 13 177.200 . . 1 . . . . 67 PHE C . 17625 1 511 . 1 1 67 67 PHE CA C 13 56.940 . . 1 . . . . 67 PHE CA . 17625 1 512 . 1 1 67 67 PHE CB C 13 41.500 . . 1 . . . . 67 PHE CB . 17625 1 513 . 1 1 67 67 PHE N N 15 121.700 . . 1 . . . . 67 PHE N . 17625 1 514 . 1 1 68 68 GLY H H 1 8.804 . . 1 . . . . 68 GLY H . 17625 1 515 . 1 1 68 68 GLY C C 13 173.600 . . 1 . . . . 68 GLY C . 17625 1 516 . 1 1 68 68 GLY CA C 13 44.600 . . 1 . . . . 68 GLY CA . 17625 1 517 . 1 1 68 68 GLY N N 15 109.800 . . 1 . . . . 68 GLY N . 17625 1 518 . 1 1 69 69 ASP H H 1 8.656 . . 1 . . . . 69 ASP H . 17625 1 519 . 1 1 69 69 ASP HA H 1 4.527 . . 1 . . . . 69 ASP HA . 17625 1 520 . 1 1 69 69 ASP C C 13 177.800 . . 1 . . . . 69 ASP C . 17625 1 521 . 1 1 69 69 ASP CA C 13 55.300 . . 1 . . . . 69 ASP CA . 17625 1 522 . 1 1 69 69 ASP CB C 13 41.040 . . 1 . . . . 69 ASP CB . 17625 1 523 . 1 1 69 69 ASP N N 15 120.500 . . 1 . . . . 69 ASP N . 17625 1 524 . 1 1 70 70 GLY H H 1 8.856 . . 1 . . . . 70 GLY H . 17625 1 525 . 1 1 70 70 GLY C C 13 174.200 . . 1 . . . . 70 GLY C . 17625 1 526 . 1 1 70 70 GLY CA C 13 46.390 . . 1 . . . . 70 GLY CA . 17625 1 527 . 1 1 70 70 GLY N N 15 112.500 . . 1 . . . . 70 GLY N . 17625 1 528 . 1 1 71 71 GLU H H 1 8.306 . . 1 . . . . 71 GLU H . 17625 1 529 . 1 1 71 71 GLU HA H 1 4.054 . . 1 . . . . 71 GLU HA . 17625 1 530 . 1 1 71 71 GLU C C 13 175.700 . . 1 . . . . 71 GLU C . 17625 1 531 . 1 1 71 71 GLU CA C 13 57.600 . . 1 . . . . 71 GLU CA . 17625 1 532 . 1 1 71 71 GLU CB C 13 28.470 . . 1 . . . . 71 GLU CB . 17625 1 533 . 1 1 71 71 GLU CG C 13 36.470 . . 1 . . . . 71 GLU CG . 17625 1 534 . 1 1 71 71 GLU N N 15 116.700 . . 1 . . . . 71 GLU N . 17625 1 535 . 1 1 72 72 GLN H H 1 7.721 . . 1 . . . . 72 GLN H . 17625 1 536 . 1 1 72 72 GLN HA H 1 4.091 . . 1 . . . . 72 GLN HA . 17625 1 537 . 1 1 72 72 GLN C C 13 174.300 . . 1 . . . . 72 GLN C . 17625 1 538 . 1 1 72 72 GLN CA C 13 56.080 . . 1 . . . . 72 GLN CA . 17625 1 539 . 1 1 72 72 GLN CB C 13 28.770 . . 1 . . . . 72 GLN CB . 17625 1 540 . 1 1 72 72 GLN CG C 13 34.230 . . 1 . . . . 72 GLN CG . 17625 1 541 . 1 1 72 72 GLN N N 15 116.400 . . 1 . . . . 72 GLN N . 17625 1 542 . 1 1 72 72 GLN NE2 N 15 112.200 . . 1 . . . . 72 GLN NE2 . 17625 1 543 . 1 1 73 73 SER H H 1 7.775 . . 1 . . . . 73 SER H . 17625 1 544 . 1 1 73 73 SER HA H 1 4.634 . . 1 . . . . 73 SER HA . 17625 1 545 . 1 1 73 73 SER C C 13 173.000 . . 1 . . . . 73 SER C . 17625 1 546 . 1 1 73 73 SER CA C 13 57.720 . . 1 . . . . 73 SER CA . 17625 1 547 . 1 1 73 73 SER CB C 13 64.980 . . 1 . . . . 73 SER CB . 17625 1 548 . 1 1 73 73 SER N N 15 111.700 . . 1 . . . . 73 SER N . 17625 1 549 . 1 1 74 74 VAL H H 1 8.632 . . 1 . . . . 74 VAL H . 17625 1 550 . 1 1 74 74 VAL HA H 1 4.403 . . 1 . . . . 74 VAL HA . 17625 1 551 . 1 1 74 74 VAL HB H 1 1.899 . . 1 . . . . 74 VAL HB . 17625 1 552 . 1 1 74 74 VAL C C 13 172.500 . . 1 . . . . 74 VAL C . 17625 1 553 . 1 1 74 74 VAL CA C 13 61.870 . . 1 . . . . 74 VAL CA . 17625 1 554 . 1 1 74 74 VAL CB C 13 34.020 . . 1 . . . . 74 VAL CB . 17625 1 555 . 1 1 74 74 VAL N N 15 122.400 . . 1 . . . . 74 VAL N . 17625 1 556 . 1 1 75 75 TRP H H 1 8.980 . . 1 . . . . 75 TRP H . 17625 1 557 . 1 1 75 75 TRP HA H 1 5.051 . . 1 . . . . 75 TRP HA . 17625 1 558 . 1 1 75 75 TRP HD1 H 1 6.769 . . 1 . . . . 75 TRP HD1 . 17625 1 559 . 1 1 75 75 TRP HE1 H 1 10.110 . . 1 . . . . 75 TRP HE1 . 17625 1 560 . 1 1 75 75 TRP HE3 H 1 7.071 . . 1 . . . . 75 TRP HE3 . 17625 1 561 . 1 1 75 75 TRP HZ3 H 1 7.240 . . 1 . . . . 75 TRP HZ3 . 17625 1 562 . 1 1 75 75 TRP HH2 H 1 7.342 . . 1 . . . . 75 TRP HH2 . 17625 1 563 . 1 1 75 75 TRP C C 13 174.500 . . 1 . . . . 75 TRP C . 17625 1 564 . 1 1 75 75 TRP CA C 13 55.720 . . 1 . . . . 75 TRP CA . 17625 1 565 . 1 1 75 75 TRP CB C 13 31.360 . . 1 . . . . 75 TRP CB . 17625 1 566 . 1 1 75 75 TRP CD1 C 13 126.774 . . 1 . . . . 75 TRP CD1 . 17625 1 567 . 1 1 75 75 TRP CE3 C 13 119.824 . . 1 . . . . 75 TRP CE3 . 17625 1 568 . 1 1 75 75 TRP N N 15 126.600 . . 1 . . . . 75 TRP N . 17625 1 569 . 1 1 75 75 TRP NE1 N 15 129.400 . . 1 . . . . 75 TRP NE1 . 17625 1 570 . 1 1 76 76 LEU H H 1 8.603 . . 1 . . . . 76 LEU H . 17625 1 571 . 1 1 76 76 LEU HA H 1 4.603 . . 1 . . . . 76 LEU HA . 17625 1 572 . 1 1 76 76 LEU HG H 1 1.080 . . 1 . . . . 76 LEU HG . 17625 1 573 . 1 1 76 76 LEU C C 13 174.500 . . 1 . . . . 76 LEU C . 17625 1 574 . 1 1 76 76 LEU CA C 13 53.890 . . 1 . . . . 76 LEU CA . 17625 1 575 . 1 1 76 76 LEU CB C 13 44.240 . . 1 . . . . 76 LEU CB . 17625 1 576 . 1 1 76 76 LEU CG C 13 26.440 . . 1 . . . . 76 LEU CG . 17625 1 577 . 1 1 76 76 LEU N N 15 122.900 . . 1 . . . . 76 LEU N . 17625 1 578 . 1 1 77 77 VAL H H 1 8.956 . . 1 . . . . 77 VAL H . 17625 1 579 . 1 1 77 77 VAL HA H 1 4.805 . . 1 . . . . 77 VAL HA . 17625 1 580 . 1 1 77 77 VAL HB H 1 1.760 . . 1 . . . . 77 VAL HB . 17625 1 581 . 1 1 77 77 VAL C C 13 175.600 . . 1 . . . . 77 VAL C . 17625 1 582 . 1 1 77 77 VAL CA C 13 60.910 . . 1 . . . . 77 VAL CA . 17625 1 583 . 1 1 77 77 VAL CB C 13 34.300 . . 1 . . . . 77 VAL CB . 17625 1 584 . 1 1 77 77 VAL N N 15 127.200 . . 1 . . . . 77 VAL N . 17625 1 585 . 1 1 78 78 CYS H H 1 8.663 . . 1 . . . . 78 CYS H . 17625 1 586 . 1 1 78 78 CYS HA H 1 5.024 . . 1 . . . . 78 CYS HA . 17625 1 587 . 1 1 78 78 CYS C C 13 172.600 . . 1 . . . . 78 CYS C . 17625 1 588 . 1 1 78 78 CYS CA C 13 54.800 . . 1 . . . . 78 CYS CA . 17625 1 589 . 1 1 78 78 CYS CB C 13 53.580 . . 1 . . . . 78 CYS CB . 17625 1 590 . 1 1 78 78 CYS N N 15 119.200 . . 1 . . . . 78 CYS N . 17625 1 591 . 1 1 79 79 THR H H 1 8.855 . . 1 . . . . 79 THR H . 17625 1 592 . 1 1 79 79 THR HA H 1 5.080 . . 1 . . . . 79 THR HA . 17625 1 593 . 1 1 79 79 THR HB H 1 3.977 . . 1 . . . . 79 THR HB . 17625 1 594 . 1 1 79 79 THR HG21 H 1 1.242 . . 1 . . . . 79 THR HG21 . 17625 1 595 . 1 1 79 79 THR HG22 H 1 1.242 . . 1 . . . . 79 THR HG22 . 17625 1 596 . 1 1 79 79 THR HG23 H 1 1.242 . . 1 . . . . 79 THR HG23 . 17625 1 597 . 1 1 79 79 THR C C 13 173.800 . . 1 . . . . 79 THR C . 17625 1 598 . 1 1 79 79 THR CA C 13 62.070 . . 1 . . . . 79 THR CA . 17625 1 599 . 1 1 79 79 THR CB C 13 69.530 . . 1 . . . . 79 THR CB . 17625 1 600 . 1 1 79 79 THR CG2 C 13 23.080 . . 1 . . . . 79 THR CG2 . 17625 1 601 . 1 1 79 79 THR N N 15 118.100 . . 1 . . . . 79 THR N . 17625 1 602 . 1 1 80 80 CYS H H 1 9.582 . . 1 . . . . 80 CYS H . 17625 1 603 . 1 1 80 80 CYS HA H 1 5.597 . . 1 . . . . 80 CYS HA . 17625 1 604 . 1 1 80 80 CYS C C 13 172.900 . . 1 . . . . 80 CYS C . 17625 1 605 . 1 1 80 80 CYS CA C 13 56.460 . . 1 . . . . 80 CYS CA . 17625 1 606 . 1 1 80 80 CYS CB C 13 45.370 . . 1 . . . . 80 CYS CB . 17625 1 607 . 1 1 80 80 CYS N N 15 124.600 . . 1 . . . . 80 CYS N . 17625 1 608 . 1 1 81 81 GLN H H 1 8.044 . . 1 . . . . 81 GLN H . 17625 1 609 . 1 1 81 81 GLN HA H 1 4.185 . . 1 . . . . 81 GLN HA . 17625 1 610 . 1 1 81 81 GLN C C 13 177.600 . . 1 . . . . 81 GLN C . 17625 1 611 . 1 1 81 81 GLN CA C 13 55.050 . . 1 . . . . 81 GLN CA . 17625 1 612 . 1 1 81 81 GLN CB C 13 29.840 . . 1 . . . . 81 GLN CB . 17625 1 613 . 1 1 81 81 GLN CG C 13 33.530 . . 1 . . . . 81 GLN CG . 17625 1 614 . 1 1 81 81 GLN N N 15 122.700 . . 1 . . . . 81 GLN N . 17625 1 615 . 1 1 81 81 GLN NE2 N 15 110.500 . . 1 . . . . 81 GLN NE2 . 17625 1 616 . 1 1 82 82 THR H H 1 9.042 . . 1 . . . . 82 THR H . 17625 1 617 . 1 1 82 82 THR HA H 1 4.050 . . 1 . . . . 82 THR HA . 17625 1 618 . 1 1 82 82 THR HB H 1 4.591 . . 1 . . . . 82 THR HB . 17625 1 619 . 1 1 82 82 THR HG21 H 1 1.058 . . 1 . . . . 82 THR HG21 . 17625 1 620 . 1 1 82 82 THR HG22 H 1 1.058 . . 1 . . . . 82 THR HG22 . 17625 1 621 . 1 1 82 82 THR HG23 H 1 1.058 . . 1 . . . . 82 THR HG23 . 17625 1 622 . 1 1 82 82 THR C C 13 176.700 . . 1 . . . . 82 THR C . 17625 1 623 . 1 1 82 82 THR CA C 13 60.630 . . 1 . . . . 82 THR CA . 17625 1 624 . 1 1 82 82 THR CB C 13 70.600 . . 1 . . . . 82 THR CB . 17625 1 625 . 1 1 82 82 THR CG2 C 13 22.040 . . 1 . . . . 82 THR CG2 . 17625 1 626 . 1 1 82 82 THR N N 15 117.600 . . 1 . . . . 82 THR N . 17625 1 627 . 1 1 83 83 MET H H 1 9.458 . . 1 . . . . 83 MET H . 17625 1 628 . 1 1 83 83 MET HA H 1 4.103 . . 1 . . . . 83 MET HA . 17625 1 629 . 1 1 83 83 MET HE1 H 1 2.590 . . 1 . . . . 83 MET HE1 . 17625 1 630 . 1 1 83 83 MET HE2 H 1 2.590 . . 1 . . . . 83 MET HE2 . 17625 1 631 . 1 1 83 83 MET HE3 H 1 2.590 . . 1 . . . . 83 MET HE3 . 17625 1 632 . 1 1 83 83 MET C C 13 177.500 . . 1 . . . . 83 MET C . 17625 1 633 . 1 1 83 83 MET CA C 13 58.750 . . 1 . . . . 83 MET CA . 17625 1 634 . 1 1 83 83 MET CB C 13 31.930 . . 1 . . . . 83 MET CB . 17625 1 635 . 1 1 83 83 MET CG C 13 32.440 . . 1 . . . . 83 MET CG . 17625 1 636 . 1 1 83 83 MET CE C 13 12.530 . . 1 . . . . 83 MET CE . 17625 1 637 . 1 1 83 83 MET N N 15 120.100 . . 1 . . . . 83 MET N . 17625 1 638 . 1 1 84 84 ASP H H 1 7.975 . . 1 . . . . 84 ASP H . 17625 1 639 . 1 1 84 84 ASP HA H 1 4.608 . . 1 . . . . 84 ASP HA . 17625 1 640 . 1 1 84 84 ASP C C 13 176.500 . . 1 . . . . 84 ASP C . 17625 1 641 . 1 1 84 84 ASP CA C 13 53.720 . . 1 . . . . 84 ASP CA . 17625 1 642 . 1 1 84 84 ASP CB C 13 40.510 . . 1 . . . . 84 ASP CB . 17625 1 643 . 1 1 84 84 ASP N N 15 115.800 . . 1 . . . . 84 ASP N . 17625 1 644 . 1 1 85 85 GLY H H 1 7.622 . . 1 . . . . 85 GLY H . 17625 1 645 . 1 1 85 85 GLY C C 13 174.300 . . 1 . . . . 85 GLY C . 17625 1 646 . 1 1 85 85 GLY CA C 13 45.510 . . 1 . . . . 85 GLY CA . 17625 1 647 . 1 1 85 85 GLY N N 15 107.500 . . 1 . . . . 85 GLY N . 17625 1 648 . 1 1 86 86 GLU H H 1 7.255 . . 1 . . . . 86 GLU H . 17625 1 649 . 1 1 86 86 GLU HA H 1 4.385 . . 1 . . . . 86 GLU HA . 17625 1 650 . 1 1 86 86 GLU C C 13 174.400 . . 1 . . . . 86 GLU C . 17625 1 651 . 1 1 86 86 GLU CA C 13 55.230 . . 1 . . . . 86 GLU CA . 17625 1 652 . 1 1 86 86 GLU CB C 13 30.770 . . 1 . . . . 86 GLU CB . 17625 1 653 . 1 1 86 86 GLU CG C 13 36.220 . . 1 . . . . 86 GLU CG . 17625 1 654 . 1 1 86 86 GLU N N 15 120.100 . . 1 . . . . 86 GLU N . 17625 1 655 . 1 1 87 87 TRP H H 1 8.646 . . 1 . . . . 87 TRP H . 17625 1 656 . 1 1 87 87 TRP HA H 1 4.968 . . 1 . . . . 87 TRP HA . 17625 1 657 . 1 1 87 87 TRP HD1 H 1 7.232 . . 1 . . . . 87 TRP HD1 . 17625 1 658 . 1 1 87 87 TRP HE1 H 1 10.040 . . 1 . . . . 87 TRP HE1 . 17625 1 659 . 1 1 87 87 TRP HE3 H 1 7.083 . . 1 . . . . 87 TRP HE3 . 17625 1 660 . 1 1 87 87 TRP HZ2 H 1 7.300 . . 1 . . . . 87 TRP HZ2 . 17625 1 661 . 1 1 87 87 TRP HZ3 H 1 7.063 . . 1 . . . . 87 TRP HZ3 . 17625 1 662 . 1 1 87 87 TRP HH2 H 1 6.942 . . 1 . . . . 87 TRP HH2 . 17625 1 663 . 1 1 87 87 TRP C C 13 176.400 . . 1 . . . . 87 TRP C . 17625 1 664 . 1 1 87 87 TRP CA C 13 56.470 . . 1 . . . . 87 TRP CA . 17625 1 665 . 1 1 87 87 TRP CB C 13 30.500 . . 1 . . . . 87 TRP CB . 17625 1 666 . 1 1 87 87 TRP CD1 C 13 127.424 . . 1 . . . . 87 TRP CD1 . 17625 1 667 . 1 1 87 87 TRP CE3 C 13 119.650 . . 1 . . . . 87 TRP CE3 . 17625 1 668 . 1 1 87 87 TRP N N 15 121.200 . . 1 . . . . 87 TRP N . 17625 1 669 . 1 1 87 87 TRP NE1 N 15 129.400 . . 1 . . . . 87 TRP NE1 . 17625 1 670 . 1 1 88 88 LYS H H 1 9.335 . . 1 . . . . 88 LYS H . 17625 1 671 . 1 1 88 88 LYS HA H 1 4.806 . . 1 . . . . 88 LYS HA . 17625 1 672 . 1 1 88 88 LYS C C 13 174.900 . . 1 . . . . 88 LYS C . 17625 1 673 . 1 1 88 88 LYS CA C 13 54.740 . . 1 . . . . 88 LYS CA . 17625 1 674 . 1 1 88 88 LYS CB C 13 35.970 . . 1 . . . . 88 LYS CB . 17625 1 675 . 1 1 88 88 LYS CG C 13 23.590 . . 1 . . . . 88 LYS CG . 17625 1 676 . 1 1 88 88 LYS CD C 13 29.270 . . 1 . . . . 88 LYS CD . 17625 1 677 . 1 1 88 88 LYS CE C 13 41.730 . . 1 . . . . 88 LYS CE . 17625 1 678 . 1 1 88 88 LYS N N 15 123.400 . . 1 . . . . 88 LYS N . 17625 1 679 . 1 1 89 89 SER H H 1 8.672 . . 1 . . . . 89 SER H . 17625 1 680 . 1 1 89 89 SER HA H 1 4.884 . . 1 . . . . 89 SER HA . 17625 1 681 . 1 1 89 89 SER C C 13 173.600 . . 1 . . . . 89 SER C . 17625 1 682 . 1 1 89 89 SER CA C 13 58.850 . . 1 . . . . 89 SER CA . 17625 1 683 . 1 1 89 89 SER CB C 13 63.380 . . 1 . . . . 89 SER CB . 17625 1 684 . 1 1 89 89 SER N N 15 118.400 . . 1 . . . . 89 SER N . 17625 1 685 . 1 1 90 90 THR H H 1 8.934 . . 1 . . . . 90 THR H . 17625 1 686 . 1 1 90 90 THR HA H 1 4.723 . . 1 . . . . 90 THR HA . 17625 1 687 . 1 1 90 90 THR HB H 1 4.316 . . 1 . . . . 90 THR HB . 17625 1 688 . 1 1 90 90 THR HG21 H 1 0.938 . . 1 . . . . 90 THR HG21 . 17625 1 689 . 1 1 90 90 THR HG22 H 1 0.938 . . 1 . . . . 90 THR HG22 . 17625 1 690 . 1 1 90 90 THR HG23 H 1 0.938 . . 1 . . . . 90 THR HG23 . 17625 1 691 . 1 1 90 90 THR C C 13 170.000 . . 1 . . . . 90 THR C . 17625 1 692 . 1 1 90 90 THR CA C 13 59.690 . . 1 . . . . 90 THR CA . 17625 1 693 . 1 1 90 90 THR CB C 13 69.060 . . 1 . . . . 90 THR CB . 17625 1 694 . 1 1 90 90 THR CG2 C 13 20.210 . . 1 . . . . 90 THR CG2 . 17625 1 695 . 1 1 90 90 THR N N 15 123.600 . . 1 . . . . 90 THR N . 17625 1 696 . 1 1 91 91 GLN H H 1 7.864 . . 1 . . . . 91 GLN H . 17625 1 697 . 1 1 91 91 GLN HA H 1 5.953 . . 1 . . . . 91 GLN HA . 17625 1 698 . 1 1 91 91 GLN C C 13 174.500 . . 1 . . . . 91 GLN C . 17625 1 699 . 1 1 91 91 GLN CA C 13 53.160 . . 1 . . . . 91 GLN CA . 17625 1 700 . 1 1 91 91 GLN CB C 13 33.770 . . 1 . . . . 91 GLN CB . 17625 1 701 . 1 1 91 91 GLN CG C 13 32.040 . . 1 . . . . 91 GLN CG . 17625 1 702 . 1 1 91 91 GLN N N 15 119.700 . . 1 . . . . 91 GLN N . 17625 1 703 . 1 1 91 91 GLN NE2 N 15 110.200 . . 1 . . . . 91 GLN NE2 . 17625 1 704 . 1 1 92 92 ILE H H 1 9.209 . . 1 . . . . 92 ILE H . 17625 1 705 . 1 1 92 92 ILE HA H 1 4.644 . . 1 . . . . 92 ILE HA . 17625 1 706 . 1 1 92 92 ILE HB H 1 1.292 . . 1 . . . . 92 ILE HB . 17625 1 707 . 1 1 92 92 ILE HG21 H 1 0.527 . . 1 . . . . 92 ILE HG21 . 17625 1 708 . 1 1 92 92 ILE HG22 H 1 0.527 . . 1 . . . . 92 ILE HG22 . 17625 1 709 . 1 1 92 92 ILE HG23 H 1 0.527 . . 1 . . . . 92 ILE HG23 . 17625 1 710 . 1 1 92 92 ILE HD11 H 1 -0.086 . . 1 . . . . 92 ILE HD11 . 17625 1 711 . 1 1 92 92 ILE HD12 H 1 -0.086 . . 1 . . . . 92 ILE HD12 . 17625 1 712 . 1 1 92 92 ILE HD13 H 1 -0.086 . . 1 . . . . 92 ILE HD13 . 17625 1 713 . 1 1 92 92 ILE C C 13 171.500 . . 1 . . . . 92 ILE C . 17625 1 714 . 1 1 92 92 ILE CA C 13 59.850 . . 1 . . . . 92 ILE CA . 17625 1 715 . 1 1 92 92 ILE CB C 13 42.450 . . 1 . . . . 92 ILE CB . 17625 1 716 . 1 1 92 92 ILE CG1 C 13 28.820 . . 1 . . . . 92 ILE CG1 . 17625 1 717 . 1 1 92 92 ILE CG2 C 13 16.960 . . 1 . . . . 92 ILE CG2 . 17625 1 718 . 1 1 92 92 ILE CD1 C 13 14.030 . . 1 . . . . 92 ILE CD1 . 17625 1 719 . 1 1 92 92 ILE N N 15 121.000 . . 1 . . . . 92 ILE N . 17625 1 720 . 1 1 93 93 LEU H H 1 8.251 . . 1 . . . . 93 LEU H . 17625 1 721 . 1 1 93 93 LEU HA H 1 3.393 . . 1 . . . . 93 LEU HA . 17625 1 722 . 1 1 93 93 LEU HG H 1 0.845 . . 1 . . . . 93 LEU HG . 17625 1 723 . 1 1 93 93 LEU C C 13 176.400 . . 1 . . . . 93 LEU C . 17625 1 724 . 1 1 93 93 LEU CA C 13 55.100 . . 1 . . . . 93 LEU CA . 17625 1 725 . 1 1 93 93 LEU CB C 13 41.720 . . 1 . . . . 93 LEU CB . 17625 1 726 . 1 1 93 93 LEU CG C 13 26.020 . . 1 . . . . 93 LEU CG . 17625 1 727 . 1 1 93 93 LEU N N 15 131.400 . . 1 . . . . 93 LEU N . 17625 1 728 . 1 1 94 94 LEU H H 1 8.802 . . 1 . . . . 94 LEU H . 17625 1 729 . 1 1 94 94 LEU HA H 1 4.396 . . 1 . . . . 94 LEU HA . 17625 1 730 . 1 1 94 94 LEU C C 13 176.400 . . 1 . . . . 94 LEU C . 17625 1 731 . 1 1 94 94 LEU CA C 13 55.090 . . 1 . . . . 94 LEU CA . 17625 1 732 . 1 1 94 94 LEU CB C 13 41.970 . . 1 . . . . 94 LEU CB . 17625 1 733 . 1 1 94 94 LEU CG C 13 26.440 . . 1 . . . . 94 LEU CG . 17625 1 734 . 1 1 94 94 LEU N N 15 125.890 . . 1 . . . . 94 LEU N . 17625 1 735 . 1 1 95 95 ASP H H 1 7.474 . . 1 . . . . 95 ASP H . 17625 1 736 . 1 1 95 95 ASP HA H 1 4.559 . . 1 . . . . 95 ASP HA . 17625 1 737 . 1 1 95 95 ASP C C 13 175.200 . . 1 . . . . 95 ASP C . 17625 1 738 . 1 1 95 95 ASP CA C 13 54.760 . . 1 . . . . 95 ASP CA . 17625 1 739 . 1 1 95 95 ASP CB C 13 42.860 . . 1 . . . . 95 ASP CB . 17625 1 740 . 1 1 95 95 ASP N N 15 116.800 . . 1 . . . . 95 ASP N . 17625 1 741 . 1 1 96 96 SER H H 1 8.176 . . 1 . . . . 96 SER H . 17625 1 742 . 1 1 96 96 SER HA H 1 4.443 . . 1 . . . . 96 SER HA . 17625 1 743 . 1 1 96 96 SER C C 13 175.000 . . 1 . . . . 96 SER C . 17625 1 744 . 1 1 96 96 SER CA C 13 58.650 . . 1 . . . . 96 SER CA . 17625 1 745 . 1 1 96 96 SER CB C 13 64.210 . . 1 . . . . 96 SER CB . 17625 1 746 . 1 1 96 96 SER N N 15 115.500 . . 1 . . . . 96 SER N . 17625 1 747 . 1 1 97 97 GLN H H 1 8.237 . . 1 . . . . 97 GLN H . 17625 1 748 . 1 1 97 97 GLN HA H 1 4.219 . . 1 . . . . 97 GLN HA . 17625 1 749 . 1 1 97 97 GLN C C 13 175.800 . . 1 . . . . 97 GLN C . 17625 1 750 . 1 1 97 97 GLN CA C 13 56.020 . . 1 . . . . 97 GLN CA . 17625 1 751 . 1 1 97 97 GLN CB C 13 29.400 . . 1 . . . . 97 GLN CB . 17625 1 752 . 1 1 97 97 GLN CG C 13 33.650 . . 1 . . . . 97 GLN CG . 17625 1 753 . 1 1 97 97 GLN N N 15 121.400 . . 1 . . . . 97 GLN N . 17625 1 754 . 1 1 97 97 GLN NE2 N 15 111.700 . . 1 . . . . 97 GLN NE2 . 17625 1 755 . 1 1 98 98 ILE H H 1 7.888 . . 1 . . . . 98 ILE H . 17625 1 756 . 1 1 98 98 ILE HA H 1 3.912 . . 1 . . . . 98 ILE HA . 17625 1 757 . 1 1 98 98 ILE HB H 1 1.686 . . 1 . . . . 98 ILE HB . 17625 1 758 . 1 1 98 98 ILE HG21 H 1 0.973 . . 1 . . . . 98 ILE HG21 . 17625 1 759 . 1 1 98 98 ILE HG22 H 1 0.973 . . 1 . . . . 98 ILE HG22 . 17625 1 760 . 1 1 98 98 ILE HG23 H 1 0.973 . . 1 . . . . 98 ILE HG23 . 17625 1 761 . 1 1 98 98 ILE HD11 H 1 0.708 . . 1 . . . . 98 ILE HD11 . 17625 1 762 . 1 1 98 98 ILE HD12 H 1 0.708 . . 1 . . . . 98 ILE HD12 . 17625 1 763 . 1 1 98 98 ILE HD13 H 1 0.708 . . 1 . . . . 98 ILE HD13 . 17625 1 764 . 1 1 98 98 ILE C C 13 175.400 . . 1 . . . . 98 ILE C . 17625 1 765 . 1 1 98 98 ILE CA C 13 61.419 . . 1 . . . . 98 ILE CA . 17625 1 766 . 1 1 98 98 ILE CB C 13 38.770 . . 1 . . . . 98 ILE CB . 17625 1 767 . 1 1 98 98 ILE CG1 C 13 27.210 . . 1 . . . . 98 ILE CG1 . 17625 1 768 . 1 1 98 98 ILE CG2 C 13 17.410 . . 1 . . . . 98 ILE CG2 . 17625 1 769 . 1 1 98 98 ILE CD1 C 13 13.190 . . 1 . . . . 98 ILE CD1 . 17625 1 770 . 1 1 98 98 ILE N N 15 120.300 . . 1 . . . . 98 ILE N . 17625 1 771 . 1 1 99 99 ASP H H 1 8.172 . . 1 . . . . 99 ASP H . 17625 1 772 . 1 1 99 99 ASP HA H 1 4.538 . . 1 . . . . 99 ASP HA . 17625 1 773 . 1 1 99 99 ASP C C 13 175.600 . . 1 . . . . 99 ASP C . 17625 1 774 . 1 1 99 99 ASP CA C 13 54.160 . . 1 . . . . 99 ASP CA . 17625 1 775 . 1 1 99 99 ASP CB C 13 41.320 . . 1 . . . . 99 ASP CB . 17625 1 776 . 1 1 99 99 ASP N N 15 123.200 . . 1 . . . . 99 ASP N . 17625 1 777 . 1 1 100 100 ASN H H 1 8.247 . . 1 . . . . 100 ASN H . 17625 1 778 . 1 1 100 100 ASN HA H 1 4.709 . . 1 . . . . 100 ASN HA . 17625 1 779 . 1 1 100 100 ASN C C 13 174.200 . . 1 . . . . 100 ASN C . 17625 1 780 . 1 1 100 100 ASN CA C 13 53.280 . . 1 . . . . 100 ASN CA . 17625 1 781 . 1 1 100 100 ASN CB C 13 39.070 . . 1 . . . . 100 ASN CB . 17625 1 782 . 1 1 100 100 ASN N N 15 119.900 . . 1 . . . . 100 ASN N . 17625 1 783 . 1 1 100 100 ASN ND2 N 15 112.400 . . 1 . . . . 100 ASN ND2 . 17625 1 784 . 1 1 101 101 ASN H H 1 8.003 . . 1 . . . . 101 ASN H . 17625 1 785 . 1 1 101 101 ASN HA H 1 4.405 . . 1 . . . . 101 ASN HA . 17625 1 786 . 1 1 101 101 ASN C C 13 179.500 . . 1 . . . . 101 ASN C . 17625 1 787 . 1 1 101 101 ASN CA C 13 55.070 . . 1 . . . . 101 ASN CA . 17625 1 788 . 1 1 101 101 ASN CB C 13 40.720 . . 1 . . . . 101 ASN CB . 17625 1 789 . 1 1 101 101 ASN N N 15 124.300 . . 1 . . . . 101 ASN N . 17625 1 790 . 1 1 101 101 ASN ND2 N 15 113.200 . . 1 . . . . 101 ASN ND2 . 17625 1 791 . 1 1 102 102 ASP H H 1 8.490 . . 1 . . . . 102 ASP H . 17625 1 792 . 1 1 102 102 ASP HA H 1 4.571 . . 1 . . . . 102 ASP HA . 17625 1 793 . 1 1 102 102 ASP C C 13 177.200 . . 1 . . . . 102 ASP C . 17625 1 794 . 1 1 102 102 ASP CA C 13 54.590 . . 1 . . . . 102 ASP CA . 17625 1 795 . 1 1 102 102 ASP CB C 13 40.940 . . 1 . . . . 102 ASP CB . 17625 1 796 . 1 1 102 102 ASP N N 15 127.490 . . 1 . . . . 102 ASP N . 17625 1 797 . 1 1 103 103 SER H H 1 8.528 . . 1 . . . . 103 SER H . 17625 1 798 . 1 1 103 103 SER HA H 1 4.321 . . 1 . . . . 103 SER HA . 17625 1 799 . 1 1 103 103 SER CA C 13 59.710 . . 1 . . . . 103 SER CA . 17625 1 800 . 1 1 103 103 SER CB C 13 63.840 . . 1 . . . . 103 SER CB . 17625 1 801 . 1 1 103 103 SER N N 15 116.500 . . 1 . . . . 103 SER N . 17625 1 802 . 1 1 104 104 GLN HA H 1 4.309 . . 1 . . . . 104 GLN HA . 17625 1 803 . 1 1 104 104 GLN C C 13 174.900 . . 1 . . . . 104 GLN C . 17625 1 804 . 1 1 104 104 GLN CA C 13 55.630 . . 1 . . . . 104 GLN CA . 17625 1 805 . 1 1 104 104 GLN CB C 13 29.340 . . 1 . . . . 104 GLN CB . 17625 1 806 . 1 1 104 104 GLN CG C 13 33.740 . . 1 . . . . 104 GLN CG . 17625 1 807 . 1 1 104 104 GLN NE2 N 15 110.300 . . 1 . . . . 104 GLN NE2 . 17625 1 808 . 1 1 105 105 LEU H H 1 7.807 . . 1 . . . . 105 LEU H . 17625 1 809 . 1 1 105 105 LEU HA H 1 4.105 . . 1 . . . . 105 LEU HA . 17625 1 810 . 1 1 105 105 LEU HG H 1 0.834 . . 1 . . . . 105 LEU HG . 17625 1 811 . 1 1 105 105 LEU C C 13 174.700 . . 1 . . . . 105 LEU C . 17625 1 812 . 1 1 105 105 LEU CA C 13 56.760 . . 1 . . . . 105 LEU CA . 17625 1 813 . 1 1 105 105 LEU CB C 13 43.270 . . 1 . . . . 105 LEU CB . 17625 1 814 . 1 1 105 105 LEU CG C 13 26.900 . . 1 . . . . 105 LEU CG . 17625 1 815 . 1 1 105 105 LEU N N 15 128.700 . . 1 . . . . 105 LEU N . 17625 1 816 . 1 1 106 106 GLU HA H 1 4.298 . . 1 . . . . 106 GLU HA . 17625 1 817 . 1 1 106 106 GLU C C 13 176.100 . . 1 . . . . 106 GLU C . 17625 1 818 . 1 1 106 106 GLU CA C 13 56.460 . . 1 . . . . 106 GLU CA . 17625 1 819 . 1 1 106 106 GLU CB C 13 30.650 . . 1 . . . . 106 GLU CB . 17625 1 820 . 1 1 106 106 GLU CG C 13 36.090 . . 1 . . . . 106 GLU CG . 17625 1 821 . 1 1 107 107 ILE H H 1 8.108 . . 1 . . . . 107 ILE H . 17625 1 822 . 1 1 107 107 ILE HA H 1 4.160 . . 1 . . . . 107 ILE HA . 17625 1 823 . 1 1 107 107 ILE HB H 1 1.838 . . 1 . . . . 107 ILE HB . 17625 1 824 . 1 1 107 107 ILE HG21 H 1 1.051 . . 1 . . . . 107 ILE HG21 . 17625 1 825 . 1 1 107 107 ILE HG22 H 1 1.051 . . 1 . . . . 107 ILE HG22 . 17625 1 826 . 1 1 107 107 ILE HG23 H 1 1.051 . . 1 . . . . 107 ILE HG23 . 17625 1 827 . 1 1 107 107 ILE HD11 H 1 0.864 . . 1 . . . . 107 ILE HD11 . 17625 1 828 . 1 1 107 107 ILE HD12 H 1 0.864 . . 1 . . . . 107 ILE HD12 . 17625 1 829 . 1 1 107 107 ILE HD13 H 1 0.864 . . 1 . . . . 107 ILE HD13 . 17625 1 830 . 1 1 107 107 ILE C C 13 175.600 . . 1 . . . . 107 ILE C . 17625 1 831 . 1 1 107 107 ILE CA C 13 61.170 . . 1 . . . . 107 ILE CA . 17625 1 832 . 1 1 107 107 ILE CB C 13 38.940 . . 1 . . . . 107 ILE CB . 17625 1 833 . 1 1 107 107 ILE CG1 C 13 26.840 . . 1 . . . . 107 ILE CG1 . 17625 1 834 . 1 1 107 107 ILE CG2 C 13 17.510 . . 1 . . . . 107 ILE CG2 . 17625 1 835 . 1 1 107 107 ILE CD1 C 13 12.930 . . 1 . . . . 107 ILE CD1 . 17625 1 836 . 1 1 107 107 ILE N N 15 122.000 . . 1 . . . . 107 ILE N . 17625 1 837 . 1 1 108 108 GLY H H 1 8.006 . . 1 . . . . 108 GLY H . 17625 1 838 . 1 1 108 108 GLY C C 13 178.800 . . 1 . . . . 108 GLY C . 17625 1 839 . 1 1 108 108 GLY CA C 13 46.080 . . 1 . . . . 108 GLY CA . 17625 1 840 . 1 1 108 108 GLY N N 15 119.000 . . 1 . . . . 108 GLY N . 17625 1 stop_ save_