data_19994 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19994 _Entry.Title ; 3D NMR structure of the transmembrane domain of the full-length inner membrane protein YgaP from Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-05-29 _Entry.Accession_date 2014-05-29 _Entry.Last_release_date 2014-09-10 _Entry.Original_release_date 2014-09-10 _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 Cedric Eichmann . . . 19994 2 Christos Tzitzilonis . . . 19994 3 Enrica Bordignon . . . 19994 4 Innokentiy Maslennikov . . . 19994 5 Senyon Choe . . . 19994 6 Roland Riek . . . 19994 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' . 19994 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane protein' . 19994 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19994 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 298 19994 '15N chemical shifts' 61 19994 '13C chemical shifts' 12 19994 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-09-10 2014-05-29 original author . 19994 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2moi . 19994 PDB 2mol . 19994 PDB 2MPN 'BMRB Entry Tracking System' 19994 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19994 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.M114.571935 _Citation.PubMed_ID 24958726 _Citation.Full_citation . _Citation.Title 'Solution NMR Structure and Functional Analysis of the Integral Membrane Protein YgaP from Escherichia coli.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 34 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 23482 _Citation.Page_last 23503 _Citation.Year 2014 _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 Cedric Eichmann C. . . 19994 1 2 Christos Tzitzilonis C. . . 19994 1 3 Enrica Bordignon E. . . 19994 1 4 Innokentiy Maslennikov I. . . 19994 1 5 Senyon Choe S. . . 19994 1 6 Roland Riek R. . . 19994 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19994 _Assembly.ID 1 _Assembly.Name 'protein YgaP from Escherichia coli' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity A . yes native no no . . . 19994 1 2 entity_2 1 $entity B . yes native no no . . . 19994 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19994 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KSQPLPLMRQVQIAAGGLIL IGVVLGYTVNSGFFLLSGFV GAGLLFAGISGFSGMARLLD KMPWNQRA ; _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7157.559 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MPN . "3d Nmr Structure Of The Transmembrane Domain Of The Full-length Inner Membrane Protein Ygap From Escherichia Coli" . . . . . 100.00 68 100.00 100.00 7.63e-38 . . . . 19994 1 2 no DBJ BAB36952 . "hypothetical protein [Escherichia coli O157:H7 str. Sakai]" . . . . . 97.06 172 96.97 98.48 1.32e-35 . . . . 19994 1 3 no DBJ BAE76780 . "predicted inner membrane protein with hydrolase activity [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 174 98.53 98.53 2.05e-37 . . . . 19994 1 4 no DBJ BAG78445 . "conserved hypothetical protein [Escherichia coli SE11]" . . . . . 100.00 174 98.53 98.53 3.41e-37 . . . . 19994 1 5 no DBJ BAI26930 . "predicted inner membrane protein [Escherichia coli O26:H11 str. 11368]" . . . . . 98.53 174 98.51 98.51 1.22e-36 . . . . 19994 1 6 no DBJ BAI31960 . "predicted inner membrane protein [Escherichia coli O103:H2 str. 12009]" . . . . . 98.53 174 98.51 98.51 1.22e-36 . . . . 19994 1 7 no EMBL CAP77107 . "Inner membrane protein ygaP [Escherichia coli LF82]" . . . . . 100.00 174 97.06 97.06 4.68e-36 . . . . 19994 1 8 no EMBL CAQ33005 . "predicted inner membrane protein with hydrolase activity [Escherichia coli BL21(DE3)]" . . . . . 100.00 174 98.53 98.53 2.39e-37 . . . . 19994 1 9 no EMBL CAQ99590 . "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli IAI1]" . . . . . 100.00 174 97.06 97.06 2.43e-36 . . . . 19994 1 10 no EMBL CAR04179 . "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli S88]" . . . . . 100.00 174 97.06 98.53 3.88e-37 . . . . 19994 1 11 no EMBL CAR09287 . "conserved hypothetical protein; putative inner membrane protein with hydrolase activity [Escherichia coli ED1a]" . . . . . 100.00 174 97.06 97.06 4.58e-36 . . . . 19994 1 12 no GB AAC75715 . "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 174 98.53 98.53 2.05e-37 . . . . 19994 1 13 no GB AAG57776 . "orf, hypothetical protein [Escherichia coli O157:H7 str. EDL933]" . . . . . 97.06 172 96.97 98.48 1.32e-35 . . . . 19994 1 14 no GB AAN44189 . "conserved hypothetical protein [Shigella flexneri 2a str. 301]" . . . . . 100.00 174 97.06 97.06 3.21e-36 . . . . 19994 1 15 no GB AAN81669 . "Hypothetical protein ygaP [Escherichia coli CFT073]" . . . . . 100.00 174 97.06 97.06 4.58e-36 . . . . 19994 1 16 no GB AAP18017 . "hypothetical protein S2882 [Shigella flexneri 2a str. 2457T]" . . . . . 100.00 174 97.06 97.06 3.21e-36 . . . . 19994 1 17 no REF NP_311556 . "hypothetical protein ECs3529 [Escherichia coli O157:H7 str. Sakai]" . . . . . 97.06 172 96.97 98.48 1.32e-35 . . . . 19994 1 18 no REF NP_417154 . "DUF2892 family inner membrane rhodanese [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 174 98.53 98.53 2.05e-37 . . . . 19994 1 19 no REF NP_708482 . "hypothetical protein SF2696 [Shigella flexneri 2a str. 301]" . . . . . 100.00 174 97.06 97.06 3.21e-36 . . . . 19994 1 20 no REF WP_001229436 . "membrane protein [Escherichia coli]" . . . . . 100.00 174 97.06 98.53 5.91e-37 . . . . 19994 1 21 no REF WP_001229438 . "membrane protein [Escherichia coli]" . . . . . 100.00 174 97.06 97.06 2.51e-36 . . . . 19994 1 22 no SP P55734 . "RecName: Full=Inner membrane protein YgaP" . . . . . 100.00 174 98.53 98.53 2.05e-37 . . . . 19994 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 1 106 LYS . 19994 1 2 107 SER . 19994 1 3 108 GLN . 19994 1 4 109 PRO . 19994 1 5 110 LEU . 19994 1 6 111 PRO . 19994 1 7 112 LEU . 19994 1 8 113 MET . 19994 1 9 114 ARG . 19994 1 10 115 GLN . 19994 1 11 116 VAL . 19994 1 12 117 GLN . 19994 1 13 118 ILE . 19994 1 14 119 ALA . 19994 1 15 120 ALA . 19994 1 16 121 GLY . 19994 1 17 122 GLY . 19994 1 18 123 LEU . 19994 1 19 124 ILE . 19994 1 20 125 LEU . 19994 1 21 126 ILE . 19994 1 22 127 GLY . 19994 1 23 128 VAL . 19994 1 24 129 VAL . 19994 1 25 130 LEU . 19994 1 26 131 GLY . 19994 1 27 132 TYR . 19994 1 28 133 THR . 19994 1 29 134 VAL . 19994 1 30 135 ASN . 19994 1 31 136 SER . 19994 1 32 137 GLY . 19994 1 33 138 PHE . 19994 1 34 139 PHE . 19994 1 35 140 LEU . 19994 1 36 141 LEU . 19994 1 37 142 SER . 19994 1 38 143 GLY . 19994 1 39 144 PHE . 19994 1 40 145 VAL . 19994 1 41 146 GLY . 19994 1 42 147 ALA . 19994 1 43 148 GLY . 19994 1 44 149 LEU . 19994 1 45 150 LEU . 19994 1 46 151 PHE . 19994 1 47 152 ALA . 19994 1 48 153 GLY . 19994 1 49 154 ILE . 19994 1 50 155 SER . 19994 1 51 156 GLY . 19994 1 52 157 PHE . 19994 1 53 158 SER . 19994 1 54 159 GLY . 19994 1 55 160 MET . 19994 1 56 161 ALA . 19994 1 57 162 ARG . 19994 1 58 163 LEU . 19994 1 59 164 LEU . 19994 1 60 165 ASP . 19994 1 61 166 LYS . 19994 1 62 167 MET . 19994 1 63 168 PRO . 19994 1 64 169 TRP . 19994 1 65 170 ASN . 19994 1 66 171 GLN . 19994 1 67 172 ARG . 19994 1 68 173 ALA . 19994 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 . LYS 1 1 19994 1 . SER 2 2 19994 1 . GLN 3 3 19994 1 . PRO 4 4 19994 1 . LEU 5 5 19994 1 . PRO 6 6 19994 1 . LEU 7 7 19994 1 . MET 8 8 19994 1 . ARG 9 9 19994 1 . GLN 10 10 19994 1 . VAL 11 11 19994 1 . GLN 12 12 19994 1 . ILE 13 13 19994 1 . ALA 14 14 19994 1 . ALA 15 15 19994 1 . GLY 16 16 19994 1 . GLY 17 17 19994 1 . LEU 18 18 19994 1 . ILE 19 19 19994 1 . LEU 20 20 19994 1 . ILE 21 21 19994 1 . GLY 22 22 19994 1 . VAL 23 23 19994 1 . VAL 24 24 19994 1 . LEU 25 25 19994 1 . GLY 26 26 19994 1 . TYR 27 27 19994 1 . THR 28 28 19994 1 . VAL 29 29 19994 1 . ASN 30 30 19994 1 . SER 31 31 19994 1 . GLY 32 32 19994 1 . PHE 33 33 19994 1 . PHE 34 34 19994 1 . LEU 35 35 19994 1 . LEU 36 36 19994 1 . SER 37 37 19994 1 . GLY 38 38 19994 1 . PHE 39 39 19994 1 . VAL 40 40 19994 1 . GLY 41 41 19994 1 . ALA 42 42 19994 1 . GLY 43 43 19994 1 . LEU 44 44 19994 1 . LEU 45 45 19994 1 . PHE 46 46 19994 1 . ALA 47 47 19994 1 . GLY 48 48 19994 1 . ILE 49 49 19994 1 . SER 50 50 19994 1 . GLY 51 51 19994 1 . PHE 52 52 19994 1 . SER 53 53 19994 1 . GLY 54 54 19994 1 . MET 55 55 19994 1 . ALA 56 56 19994 1 . ARG 57 57 19994 1 . LEU 58 58 19994 1 . LEU 59 59 19994 1 . ASP 60 60 19994 1 . LYS 61 61 19994 1 . MET 62 62 19994 1 . PRO 63 63 19994 1 . TRP 64 64 19994 1 . ASN 65 65 19994 1 . GLN 66 66 19994 1 . ARG 67 67 19994 1 . ALA 68 68 19994 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19994 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 83333 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K12 . . . . . . . . . . . . . . . 'ygaP b2668 JW2643' . . . . 19994 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 19994 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) pLysS Star' . . . . . . . . . . . . . . . pET3a-LIC . . . . . . 19994 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19994 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity . . 0.5 . . mM . . . . 19994 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19994 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19994 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19994 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 19994 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19994 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 19994 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19994 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 273 . K 19994 1 pH 7.0 . pH 19994 1 pressure 1 . atm 19994 1 'ionic strength' 0 . M 19994 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19994 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID temperature 273 . K 19994 2 pH 7.0 . pH 19994 2 pressure 1 . atm 19994 2 'ionic strength' 0 . M 19994 2 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 19994 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 19994 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19994 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19994 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19994 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19994 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19994 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19994 _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 . 700 . . . 19994 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 19994 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19994 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 19994 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19994 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19994 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19994 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19994 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19994 1 2 '3D HNCA' . . . 19994 1 3 '3D HN(CO)CA' . . . 19994 1 4 '3D 1H-15N NOESY' . . . 19994 1 7 '3D 1H-13C NOESY' . . . 19994 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 LYS HA H 1 4.620 . . . . . . A 106 LYS HA . 19994 1 2 . 1 1 1 1 LYS HB2 H 1 1.658 . . . . . . A 106 LYS HB2 . 19994 1 3 . 1 1 1 1 LYS H H 1 8.421 . . . . . . A 106 LYS H1 . 19994 1 4 . 1 1 1 1 LYS N N 15 124.165 . . . . . . A 106 LYS N . 19994 1 5 . 1 1 2 2 SER H H 1 8.231 . . . . . . A 107 SER H . 19994 1 6 . 1 1 2 2 SER HA H 1 4.673 . . . . . . A 107 SER HA . 19994 1 7 . 1 1 2 2 SER HB2 H 1 3.826 . . . . . . A 107 SER HB2 . 19994 1 8 . 1 1 2 2 SER HB3 H 1 3.769 . . . . . . A 107 SER HB3 . 19994 1 9 . 1 1 2 2 SER N N 15 117.390 . . . . . . A 107 SER N . 19994 1 10 . 1 1 3 3 GLN H H 1 8.276 . . . . . . A 108 GLN H . 19994 1 11 . 1 1 3 3 GLN HA H 1 4.388 . . . . . . A 108 GLN HA . 19994 1 12 . 1 1 3 3 GLN HB2 H 1 2.007 . . . . . . A 108 GLN HB2 . 19994 1 13 . 1 1 3 3 GLN HG2 H 1 2.322 . . . . . . A 108 GLN HG2 . 19994 1 14 . 1 1 3 3 GLN HG3 H 1 2.296 . . . . . . A 108 GLN HG3 . 19994 1 15 . 1 1 3 3 GLN HE21 H 1 6.827 . . . . . . A 108 GLN HE21 . 19994 1 16 . 1 1 3 3 GLN HE22 H 1 7.504 . . . . . . A 108 GLN HE22 . 19994 1 17 . 1 1 3 3 GLN N N 15 123.734 . . . . . . A 108 GLN N . 19994 1 18 . 1 1 3 3 GLN NE2 N 15 113.457 . . . . . . A 108 GLN NE2 . 19994 1 19 . 1 1 4 4 PRO HA H 1 4.392 . . . . . . A 109 PRO HA . 19994 1 20 . 1 1 4 4 PRO HB2 H 1 2.213 . . . . . . A 109 PRO HB2 . 19994 1 21 . 1 1 4 4 PRO HB3 H 1 2.002 . . . . . . A 109 PRO HB3 . 19994 1 22 . 1 1 4 4 PRO HG2 H 1 1.922 . . . . . . A 109 PRO HG2 . 19994 1 23 . 1 1 4 4 PRO HD2 H 1 3.712 . . . . . . A 109 PRO HD2 . 19994 1 24 . 1 1 4 4 PRO HD3 H 1 3.643 . . . . . . A 109 PRO HD3 . 19994 1 25 . 1 1 5 5 LEU H H 1 8.505 . . . . . . A 110 LEU H . 19994 1 26 . 1 1 5 5 LEU HA H 1 4.455 . . . . . . A 110 LEU HA . 19994 1 27 . 1 1 5 5 LEU HB2 H 1 1.797 . . . . . . A 110 LEU HB2 . 19994 1 28 . 1 1 5 5 LEU HB3 H 1 1.761 . . . . . . A 110 LEU HB3 . 19994 1 29 . 1 1 5 5 LEU HG H 1 1.512 . . . . . . A 110 LEU HG . 19994 1 30 . 1 1 5 5 LEU HD11 H 1 1.194 . . . . . . A 110 LEU HD11 . 19994 1 31 . 1 1 5 5 LEU HD12 H 1 1.194 . . . . . . A 110 LEU HD12 . 19994 1 32 . 1 1 5 5 LEU HD13 H 1 1.194 . . . . . . A 110 LEU HD13 . 19994 1 33 . 1 1 5 5 LEU HD21 H 1 0.896 . . . . . . A 110 LEU HD21 . 19994 1 34 . 1 1 5 5 LEU HD22 H 1 0.896 . . . . . . A 110 LEU HD22 . 19994 1 35 . 1 1 5 5 LEU HD23 H 1 0.896 . . . . . . A 110 LEU HD23 . 19994 1 36 . 1 1 5 5 LEU CD2 C 13 54.736 . . . . . . A 110 LEU CD2 . 19994 1 37 . 1 1 5 5 LEU N N 15 123.244 . . . . . . A 110 LEU N . 19994 1 38 . 1 1 6 6 PRO HB2 H 1 2.337 . . . . . . . 111 PRO HB2 . 19994 1 39 . 1 1 7 7 LEU H H 1 8.741 . . . . . . A 112 LEU H . 19994 1 40 . 1 1 7 7 LEU HA H 1 4.394 . . . . . . A 112 LEU HA . 19994 1 41 . 1 1 7 7 LEU HB2 H 1 1.808 . . . . . . A 112 LEU HB2 . 19994 1 42 . 1 1 7 7 LEU HD11 H 1 0.794 . . . . . . A 112 LEU HD11 . 19994 1 43 . 1 1 7 7 LEU HD12 H 1 0.794 . . . . . . A 112 LEU HD12 . 19994 1 44 . 1 1 7 7 LEU HD13 H 1 0.794 . . . . . . A 112 LEU HD13 . 19994 1 45 . 1 1 7 7 LEU HD21 H 1 0.739 . . . . . . A 112 LEU HD21 . 19994 1 46 . 1 1 7 7 LEU HD22 H 1 0.739 . . . . . . A 112 LEU HD22 . 19994 1 47 . 1 1 7 7 LEU HD23 H 1 0.739 . . . . . . A 112 LEU HD23 . 19994 1 48 . 1 1 7 7 LEU N N 15 126.181 . . . . . . A 112 LEU N . 19994 1 49 . 1 1 8 8 MET H H 1 9.041 . . . . . . A 113 MET H . 19994 1 50 . 1 1 8 8 MET HA H 1 4.132 . . . . . . A 113 MET HA . 19994 1 51 . 1 1 8 8 MET HB2 H 1 2.251 . . . . . . A 113 MET QB . 19994 1 52 . 1 1 8 8 MET HB3 H 1 2.251 . . . . . . A 113 MET HB3 . 19994 1 53 . 1 1 8 8 MET HG2 H 1 2.528 . . . . . . A 113 MET QG . 19994 1 54 . 1 1 8 8 MET HG3 H 1 2.528 . . . . . . A 113 MET HG3 . 19994 1 55 . 1 1 8 8 MET HE1 H 1 2.003 . . . . . . A 113 MET HE1 . 19994 1 56 . 1 1 8 8 MET HE2 H 1 2.003 . . . . . . A 113 MET HE2 . 19994 1 57 . 1 1 8 8 MET HE3 H 1 2.003 . . . . . . A 113 MET HE3 . 19994 1 58 . 1 1 8 8 MET CB C 13 39.885 . . . . . . A 113 MET CB . 19994 1 59 . 1 1 8 8 MET CG C 13 61.491 . . . . . . A 113 MET CG . 19994 1 60 . 1 1 8 8 MET CE C 13 46.350 . . . . . . A 113 MET CE . 19994 1 61 . 1 1 8 8 MET N N 15 115.853 . . . . . . A 113 MET N . 19994 1 62 . 1 1 9 9 ARG H H 1 7.200 . . . . . . A 114 ARG H . 19994 1 63 . 1 1 9 9 ARG HA H 1 4.032 . . . . . . A 114 ARG HA . 19994 1 64 . 1 1 9 9 ARG HB2 H 1 1.834 . . . . . . A 114 ARG HB2 . 19994 1 65 . 1 1 9 9 ARG HB3 H 1 1.730 . . . . . . A 114 ARG HB3 . 19994 1 66 . 1 1 9 9 ARG N N 15 117.372 . . . . . . A 114 ARG N . 19994 1 67 . 1 1 10 10 GLN H H 1 7.810 . . . . . . A 115 GLN H . 19994 1 68 . 1 1 10 10 GLN N N 15 119.249 . . . . . . A 115 GLN N . 19994 1 69 . 1 1 11 11 VAL H H 1 8.423 . . . . . . A 116 VAL H . 19994 1 70 . 1 1 11 11 VAL HB H 1 2.287 . . . . . . A 116 VAL HB . 19994 1 71 . 1 1 11 11 VAL HG11 H 1 0.936 . . . . . . A 116 VAL HG11 . 19994 1 72 . 1 1 11 11 VAL HG12 H 1 0.936 . . . . . . A 116 VAL HG12 . 19994 1 73 . 1 1 11 11 VAL HG13 H 1 0.936 . . . . . . A 116 VAL HG13 . 19994 1 74 . 1 1 11 11 VAL N N 15 118.210 . . . . . . A 116 VAL N . 19994 1 75 . 1 1 12 12 GLN H H 1 7.778 . . . . . . A 117 GLN H . 19994 1 76 . 1 1 12 12 GLN HA H 1 3.920 . . . . . . A 117 GLN HA . 19994 1 77 . 1 1 12 12 GLN HB2 H 1 1.994 . . . . . . A 117 GLN HB2 . 19994 1 78 . 1 1 12 12 GLN N N 15 119.707 . . . . . . A 117 GLN N . 19994 1 79 . 1 1 13 13 ILE H H 1 7.983 . . . . . . A 118 ILE H . 19994 1 80 . 1 1 13 13 ILE HA H 1 3.973 . . . . . . A 118 ILE HA . 19994 1 81 . 1 1 13 13 ILE HB H 1 1.936 . . . . . . A 118 ILE HB . 19994 1 82 . 1 1 13 13 ILE HG12 H 1 1.236 . . . . . . A 118 ILE HG12 . 19994 1 83 . 1 1 13 13 ILE HG21 H 1 0.713 . . . . . . A 118 ILE HG21 . 19994 1 84 . 1 1 13 13 ILE HG22 H 1 0.713 . . . . . . A 118 ILE HG22 . 19994 1 85 . 1 1 13 13 ILE HG23 H 1 0.713 . . . . . . A 118 ILE HG23 . 19994 1 86 . 1 1 13 13 ILE HD11 H 1 0.625 . . . . . . A 118 ILE HD11 . 19994 1 87 . 1 1 13 13 ILE HD12 H 1 0.625 . . . . . . A 118 ILE HD12 . 19994 1 88 . 1 1 13 13 ILE HD13 H 1 0.625 . . . . . . A 118 ILE HD13 . 19994 1 89 . 1 1 13 13 ILE N N 15 117.620 . . . . . . A 118 ILE N . 19994 1 90 . 1 1 14 14 ALA H H 1 8.395 . . . . . . A 119 ALA H . 19994 1 91 . 1 1 14 14 ALA HA H 1 3.967 . . . . . . A 119 ALA HA . 19994 1 92 . 1 1 14 14 ALA HB1 H 1 1.158 . . . . . . A 119 ALA HB1 . 19994 1 93 . 1 1 14 14 ALA HB2 H 1 1.158 . . . . . . A 119 ALA HB2 . 19994 1 94 . 1 1 14 14 ALA HB3 H 1 1.158 . . . . . . A 119 ALA HB3 . 19994 1 95 . 1 1 14 14 ALA N N 15 120.797 . . . . . . A 119 ALA N . 19994 1 96 . 1 1 15 15 ALA H H 1 9.110 . . . . . . A 120 ALA H . 19994 1 97 . 1 1 15 15 ALA HA H 1 3.778 . . . . . . A 120 ALA HA . 19994 1 98 . 1 1 15 15 ALA HB1 H 1 1.269 . . . . . . A 120 ALA HB1 . 19994 1 99 . 1 1 15 15 ALA HB2 H 1 1.269 . . . . . . A 120 ALA HB2 . 19994 1 100 . 1 1 15 15 ALA HB3 H 1 1.269 . . . . . . A 120 ALA HB3 . 19994 1 101 . 1 1 15 15 ALA N N 15 117.965 . . . . . . A 120 ALA N . 19994 1 102 . 1 1 16 16 GLY H H 1 8.597 . . . . . . A 121 GLY H . 19994 1 103 . 1 1 16 16 GLY HA2 H 1 3.924 . . . . . . A 121 GLY HA2 . 19994 1 104 . 1 1 16 16 GLY N N 15 105.336 . . . . . . A 121 GLY N . 19994 1 105 . 1 1 17 17 GLY H H 1 8.915 . . . . . . A 122 GLY H . 19994 1 106 . 1 1 17 17 GLY HA2 H 1 3.609 . . . . . . A 122 GLY HA2 . 19994 1 107 . 1 1 17 17 GLY HA3 H 1 3.516 . . . . . . A 122 GLY HA3 . 19994 1 108 . 1 1 17 17 GLY N N 15 108.517 . . . . . . A 122 GLY N . 19994 1 109 . 1 1 18 18 LEU H H 1 8.450 . . . . . . A 123 LEU H . 19994 1 110 . 1 1 18 18 LEU HD11 H 1 0.737 . . . . . . A 123 LEU HD11 . 19994 1 111 . 1 1 18 18 LEU HD12 H 1 0.737 . . . . . . A 123 LEU HD12 . 19994 1 112 . 1 1 18 18 LEU HD13 H 1 0.737 . . . . . . A 123 LEU HD13 . 19994 1 113 . 1 1 18 18 LEU HD21 H 1 0.605 . . . . . . A 123 LEU HD21 . 19994 1 114 . 1 1 18 18 LEU HD22 H 1 0.605 . . . . . . A 123 LEU HD22 . 19994 1 115 . 1 1 18 18 LEU HD23 H 1 0.605 . . . . . . A 123 LEU HD23 . 19994 1 116 . 1 1 18 18 LEU N N 15 121.733 . . . . . . A 123 LEU N . 19994 1 117 . 1 1 21 21 ILE H H 1 7.381 . . . . . . A 126 ILE H . 19994 1 118 . 1 1 21 21 ILE N N 15 119.329 . . . . . . A 126 ILE N . 19994 1 119 . 1 1 22 22 GLY H H 1 8.337 . . . . . . A 127 GLY H . 19994 1 120 . 1 1 22 22 GLY N N 15 108.340 . . . . . . A 127 GLY N . 19994 1 121 . 1 1 24 24 VAL H H 1 8.498 . . . . . . A 129 VAL H . 19994 1 122 . 1 1 24 24 VAL HA H 1 4.129 . . . . . . A 129 VAL HA . 19994 1 123 . 1 1 24 24 VAL HG11 H 1 0.821 . . . . . . A 129 VAL HG11 . 19994 1 124 . 1 1 24 24 VAL HG12 H 1 0.821 . . . . . . A 129 VAL HG12 . 19994 1 125 . 1 1 24 24 VAL HG13 H 1 0.821 . . . . . . A 129 VAL HG13 . 19994 1 126 . 1 1 24 24 VAL HG21 H 1 0.734 . . . . . . A 129 VAL HG21 . 19994 1 127 . 1 1 24 24 VAL HG22 H 1 0.734 . . . . . . A 129 VAL HG22 . 19994 1 128 . 1 1 24 24 VAL HG23 H 1 0.734 . . . . . . A 129 VAL HG23 . 19994 1 129 . 1 1 24 24 VAL N N 15 119.539 . . . . . . A 129 VAL N . 19994 1 130 . 1 1 26 26 GLY H H 1 7.796 . . . . . . A 131 GLY H . 19994 1 131 . 1 1 26 26 GLY HA2 H 1 4.015 . . . . . . A 131 GLY HA2 . 19994 1 132 . 1 1 26 26 GLY N N 15 113.490 . . . . . . A 131 GLY N . 19994 1 133 . 1 1 27 27 TYR H H 1 7.168 . . . . . . A 132 TYR H . 19994 1 134 . 1 1 27 27 TYR HA H 1 4.008 . . . . . . A 132 TYR HA . 19994 1 135 . 1 1 27 27 TYR HB2 H 1 2.744 . . . . . . A 132 TYR HB2 . 19994 1 136 . 1 1 27 27 TYR N N 15 116.049 . . . . . . A 132 TYR N . 19994 1 137 . 1 1 28 28 THR H H 1 7.483 . . . . . . A 133 THR H . 19994 1 138 . 1 1 28 28 THR HA H 1 4.001 . . . . . . A 133 THR HA . 19994 1 139 . 1 1 28 28 THR HG21 H 1 1.159 . . . . . . A 133 THR HG21 . 19994 1 140 . 1 1 28 28 THR HG22 H 1 1.159 . . . . . . A 133 THR HG22 . 19994 1 141 . 1 1 28 28 THR HG23 H 1 1.159 . . . . . . A 133 THR HG23 . 19994 1 142 . 1 1 28 28 THR N N 15 106.018 . . . . . . A 133 THR N . 19994 1 143 . 1 1 29 29 VAL H H 1 8.323 . . . . . . A 134 VAL H . 19994 1 144 . 1 1 29 29 VAL HB H 1 1.970 . . . . . . A 134 VAL HB . 19994 1 145 . 1 1 29 29 VAL HG11 H 1 0.808 . . . . . . A 134 VAL HG11 . 19994 1 146 . 1 1 29 29 VAL HG12 H 1 0.808 . . . . . . A 134 VAL HG12 . 19994 1 147 . 1 1 29 29 VAL HG13 H 1 0.808 . . . . . . A 134 VAL HG13 . 19994 1 148 . 1 1 29 29 VAL HG21 H 1 0.712 . . . . . . A 134 VAL HG21 . 19994 1 149 . 1 1 29 29 VAL HG22 H 1 0.712 . . . . . . A 134 VAL HG22 . 19994 1 150 . 1 1 29 29 VAL HG23 H 1 0.712 . . . . . . A 134 VAL HG23 . 19994 1 151 . 1 1 29 29 VAL N N 15 121.655 . . . . . . A 134 VAL N . 19994 1 152 . 1 1 30 30 ASN H H 1 7.870 . . . . . . A 135 ASN H . 19994 1 153 . 1 1 30 30 ASN HA H 1 3.995 . . . . . . A 135 ASN HA . 19994 1 154 . 1 1 30 30 ASN N N 15 115.416 . . . . . . A 135 ASN N . 19994 1 155 . 1 1 31 31 SER H H 1 9.417 . . . . . . A 136 SER H . 19994 1 156 . 1 1 31 31 SER HA H 1 4.179 . . . . . . A 136 SER HA . 19994 1 157 . 1 1 31 31 SER N N 15 125.202 . . . . . . A 136 SER N . 19994 1 158 . 1 1 32 32 GLY H H 1 9.901 . . . . . . A 137 GLY H . 19994 1 159 . 1 1 32 32 GLY HA2 H 1 4.259 . . . . . . A 137 GLY HA2 . 19994 1 160 . 1 1 32 32 GLY N N 15 115.274 . . . . . . A 137 GLY N . 19994 1 161 . 1 1 33 33 PHE H H 1 8.072 . . . . . . A 138 PHE H . 19994 1 162 . 1 1 33 33 PHE HA H 1 4.029 . . . . . . A 138 PHE HA . 19994 1 163 . 1 1 33 33 PHE N N 15 115.414 . . . . . . A 138 PHE N . 19994 1 164 . 1 1 34 34 PHE H H 1 7.178 . . . . . . A 139 PHE H . 19994 1 165 . 1 1 34 34 PHE HA H 1 4.146 . . . . . . A 139 PHE HA . 19994 1 166 . 1 1 34 34 PHE N N 15 117.861 . . . . . . A 139 PHE N . 19994 1 167 . 1 1 35 35 LEU HD11 H 1 0.798 . . . . . . A 140 LEU HD11 . 19994 1 168 . 1 1 35 35 LEU HD12 H 1 0.798 . . . . . . A 140 LEU HD12 . 19994 1 169 . 1 1 35 35 LEU HD13 H 1 0.798 . . . . . . A 140 LEU HD13 . 19994 1 170 . 1 1 36 36 LEU HD11 H 1 0.826 . . . . . . A 141 LEU HD11 . 19994 1 171 . 1 1 36 36 LEU HD12 H 1 0.826 . . . . . . A 141 LEU HD12 . 19994 1 172 . 1 1 36 36 LEU HD13 H 1 0.826 . . . . . . A 141 LEU HD13 . 19994 1 173 . 1 1 36 36 LEU HD21 H 1 0.739 . . . . . . A 141 LEU HD21 . 19994 1 174 . 1 1 36 36 LEU HD22 H 1 0.739 . . . . . . A 141 LEU HD22 . 19994 1 175 . 1 1 36 36 LEU HD23 H 1 0.739 . . . . . . A 141 LEU HD23 . 19994 1 176 . 1 1 37 37 SER H H 1 6.985 . . . . . . A 142 SER H . 19994 1 177 . 1 1 37 37 SER HA H 1 4.141 . . . . . . A 142 SER HA . 19994 1 178 . 1 1 37 37 SER HB2 H 1 3.895 . . . . . . A 142 SER HB2 . 19994 1 179 . 1 1 37 37 SER N N 15 112.967 . . . . . . A 142 SER N . 19994 1 180 . 1 1 38 38 GLY H H 1 8.373 . . . . . . A 143 GLY H . 19994 1 181 . 1 1 38 38 GLY HA2 H 1 3.921 . . . . . . A 143 GLY HA2 . 19994 1 182 . 1 1 38 38 GLY N N 15 106.484 . . . . . . A 143 GLY N . 19994 1 183 . 1 1 39 39 PHE H H 1 8.962 . . . . . . A 144 PHE H . 19994 1 184 . 1 1 39 39 PHE HA H 1 4.188 . . . . . . A 144 PHE HA . 19994 1 185 . 1 1 39 39 PHE HB2 H 1 3.114 . . . . . . A 144 PHE HB2 . 19994 1 186 . 1 1 39 39 PHE HD1 H 1 7.053 . . . . . . A 144 PHE HD1 . 19994 1 187 . 1 1 39 39 PHE N N 15 122.859 . . . . . . A 144 PHE N . 19994 1 188 . 1 1 40 40 VAL H H 1 7.763 . . . . . . A 145 VAL H . 19994 1 189 . 1 1 40 40 VAL HA H 1 4.084 . . . . . . A 145 VAL HA . 19994 1 190 . 1 1 40 40 VAL HB H 1 2.076 . . . . . . A 145 VAL HB . 19994 1 191 . 1 1 40 40 VAL HG11 H 1 1.151 . . . . . . A 145 VAL HG11 . 19994 1 192 . 1 1 40 40 VAL HG12 H 1 1.151 . . . . . . A 145 VAL HG12 . 19994 1 193 . 1 1 40 40 VAL HG13 H 1 1.151 . . . . . . A 145 VAL HG13 . 19994 1 194 . 1 1 40 40 VAL N N 15 118.060 . . . . . . A 145 VAL N . 19994 1 195 . 1 1 41 41 GLY H H 1 8.199 . . . . . . A 146 GLY H . 19994 1 196 . 1 1 41 41 GLY N N 15 105.825 . . . . . . A 146 GLY N . 19994 1 197 . 1 1 42 42 ALA H H 1 8.614 . . . . . . A 147 ALA H . 19994 1 198 . 1 1 42 42 ALA HA H 1 3.860 . . . . . . A 147 ALA HA . 19994 1 199 . 1 1 42 42 ALA HB1 H 1 1.156 . . . . . . A 147 ALA HB1 . 19994 1 200 . 1 1 42 42 ALA HB2 H 1 1.156 . . . . . . A 147 ALA HB2 . 19994 1 201 . 1 1 42 42 ALA HB3 H 1 1.156 . . . . . . A 147 ALA HB3 . 19994 1 202 . 1 1 42 42 ALA N N 15 122.954 . . . . . . A 147 ALA N . 19994 1 203 . 1 1 43 43 GLY H H 1 8.369 . . . . . . A 148 GLY H . 19994 1 204 . 1 1 43 43 GLY HA2 H 1 3.643 . . . . . . A 148 GLY HA2 . 19994 1 205 . 1 1 43 43 GLY HA3 H 1 3.497 . . . . . . A 148 GLY HA3 . 19994 1 206 . 1 1 43 43 GLY N N 15 105.874 . . . . . . A 148 GLY N . 19994 1 207 . 1 1 44 44 LEU H H 1 8.240 . . . . . . A 149 LEU H . 19994 1 208 . 1 1 44 44 LEU HA H 1 4.646 . . . . . . A 149 LEU HA . 19994 1 209 . 1 1 44 44 LEU HD11 H 1 0.696 . . . . . . A 149 LEU HD11 . 19994 1 210 . 1 1 44 44 LEU HD12 H 1 0.696 . . . . . . A 149 LEU HD12 . 19994 1 211 . 1 1 44 44 LEU HD13 H 1 0.696 . . . . . . A 149 LEU HD13 . 19994 1 212 . 1 1 44 44 LEU HD21 H 1 0.593 . . . . . . A 149 LEU HD21 . 19994 1 213 . 1 1 44 44 LEU HD22 H 1 0.593 . . . . . . A 149 LEU HD22 . 19994 1 214 . 1 1 44 44 LEU HD23 H 1 0.593 . . . . . . A 149 LEU HD23 . 19994 1 215 . 1 1 44 44 LEU N N 15 121.961 . . . . . . A 149 LEU N . 19994 1 216 . 1 1 45 45 LEU H H 1 8.099 . . . . . . A 150 LEU H . 19994 1 217 . 1 1 45 45 LEU HA H 1 3.914 . . . . . . A 150 LEU HA . 19994 1 218 . 1 1 45 45 LEU HB2 H 1 1.483 . . . . . . A 150 LEU HB2 . 19994 1 219 . 1 1 45 45 LEU HG H 1 1.380 . . . . . . A 150 LEU HG . 19994 1 220 . 1 1 45 45 LEU HD11 H 1 0.708 . . . . . . A 150 LEU HD11 . 19994 1 221 . 1 1 45 45 LEU HD12 H 1 0.708 . . . . . . A 150 LEU HD12 . 19994 1 222 . 1 1 45 45 LEU HD13 H 1 0.708 . . . . . . A 150 LEU HD13 . 19994 1 223 . 1 1 45 45 LEU N N 15 119.189 . . . . . . A 150 LEU N . 19994 1 224 . 1 1 46 46 PHE H H 1 8.687 . . . . . . A 151 PHE H . 19994 1 225 . 1 1 46 46 PHE HA H 1 3.946 . . . . . . A 151 PHE HA . 19994 1 226 . 1 1 46 46 PHE HB2 H 1 3.126 . . . . . . A 151 PHE HB2 . 19994 1 227 . 1 1 46 46 PHE HB3 H 1 3.052 . . . . . . A 151 PHE HB3 . 19994 1 228 . 1 1 46 46 PHE HD1 H 1 7.061 . . . . . . A 151 PHE HD1 . 19994 1 229 . 1 1 46 46 PHE N N 15 117.861 . . . . . . A 151 PHE N . 19994 1 230 . 1 1 47 47 ALA H H 1 8.547 . . . . . . A 152 ALA H . 19994 1 231 . 1 1 47 47 ALA HB1 H 1 1.374 . . . . . . A 152 ALA HB1 . 19994 1 232 . 1 1 47 47 ALA HB2 H 1 1.374 . . . . . . A 152 ALA HB2 . 19994 1 233 . 1 1 47 47 ALA HB3 H 1 1.374 . . . . . . A 152 ALA HB3 . 19994 1 234 . 1 1 47 47 ALA N N 15 123.244 . . . . . . A 152 ALA N . 19994 1 235 . 1 1 48 48 GLY H H 1 8.249 . . . . . . A 153 GLY H . 19994 1 236 . 1 1 48 48 GLY HA2 H 1 3.904 . . . . . . A 153 GLY HA2 . 19994 1 237 . 1 1 48 48 GLY N N 15 106.606 . . . . . . A 153 GLY N . 19994 1 238 . 1 1 49 49 ILE H H 1 8.666 . . . . . . A 154 ILE H . 19994 1 239 . 1 1 49 49 ILE HB H 1 1.897 . . . . . . A 154 ILE HB . 19994 1 240 . 1 1 49 49 ILE HG12 H 1 1.437 . . . . . . A 154 ILE HG12 . 19994 1 241 . 1 1 49 49 ILE HG13 H 1 1.211 . . . . . . A 154 ILE HG13 . 19994 1 242 . 1 1 49 49 ILE HG21 H 1 0.791 . . . . . . A 154 ILE HG21 . 19994 1 243 . 1 1 49 49 ILE HG22 H 1 0.791 . . . . . . A 154 ILE HG22 . 19994 1 244 . 1 1 49 49 ILE HG23 H 1 0.791 . . . . . . A 154 ILE HG23 . 19994 1 245 . 1 1 49 49 ILE HD11 H 1 0.677 . . . . . . A 154 ILE HD11 . 19994 1 246 . 1 1 49 49 ILE HD12 H 1 0.677 . . . . . . A 154 ILE HD12 . 19994 1 247 . 1 1 49 49 ILE HD13 H 1 0.677 . . . . . . A 154 ILE HD13 . 19994 1 248 . 1 1 49 49 ILE N N 15 120.308 . . . . . . A 154 ILE N . 19994 1 249 . 1 1 50 50 SER H H 1 8.120 . . . . . . A 155 SER H . 19994 1 250 . 1 1 50 50 SER HA H 1 4.002 . . . . . . A 155 SER HA . 19994 1 251 . 1 1 50 50 SER HB2 H 1 3.659 . . . . . . A 155 SER HB2 . 19994 1 252 . 1 1 50 50 SER HB3 H 1 3.552 . . . . . . A 155 SER HB3 . 19994 1 253 . 1 1 50 50 SER N N 15 114.436 . . . . . . A 155 SER N . 19994 1 254 . 1 1 51 51 GLY H H 1 7.943 . . . . . . A 156 GLY H . 19994 1 255 . 1 1 51 51 GLY N N 15 110.474 . . . . . . A 156 GLY N . 19994 1 256 . 1 1 52 52 PHE H H 1 8.357 . . . . . . A 157 PHE H . 19994 1 257 . 1 1 52 52 PHE HA H 1 4.652 . . . . . . A 157 PHE HA . 19994 1 258 . 1 1 52 52 PHE HB2 H 1 3.083 . . . . . . A 157 PHE HB2 . 19994 1 259 . 1 1 52 52 PHE HD2 H 1 7.152 . . . . . . A 157 PHE HD2 . 19994 1 260 . 1 1 52 52 PHE N N 15 120.432 . . . . . . A 157 PHE N . 19994 1 261 . 1 1 53 53 SER HB2 H 1 3.860 . . . . . . . 158 SER HB2 . 19994 1 262 . 1 1 54 54 GLY H H 1 7.637 . . . . . . A 159 GLY H . 19994 1 263 . 1 1 54 54 GLY HA2 H 1 3.899 . . . . . . A 159 GLY HA2 . 19994 1 264 . 1 1 54 54 GLY N N 15 110.521 . . . . . . A 159 GLY N . 19994 1 265 . 1 1 55 55 MET H H 1 8.002 . . . . . . A 160 MET H . 19994 1 266 . 1 1 55 55 MET HA H 1 4.005 . . . . . . A 160 MET HA . 19994 1 267 . 1 1 55 55 MET HB3 H 1 2.088 . . . . . . A 160 MET HB3 . 19994 1 268 . 1 1 55 55 MET HE1 H 1 1.919 . . . . . . A 160 MET HE1 . 19994 1 269 . 1 1 55 55 MET HE2 H 1 1.919 . . . . . . A 160 MET HE2 . 19994 1 270 . 1 1 55 55 MET HE3 H 1 1.919 . . . . . . A 160 MET HE3 . 19994 1 271 . 1 1 55 55 MET CE C 13 46.350 . . . . . . A 160 MET CE . 19994 1 272 . 1 1 55 55 MET N N 15 120.797 . . . . . . A 160 MET N . 19994 1 273 . 1 1 56 56 ALA H H 1 8.215 . . . . . . A 161 ALA H . 19994 1 274 . 1 1 56 56 ALA HB1 H 1 1.138 . . . . . . A 161 ALA HB1 . 19994 1 275 . 1 1 56 56 ALA HB2 H 1 1.138 . . . . . . A 161 ALA HB2 . 19994 1 276 . 1 1 56 56 ALA HB3 H 1 1.138 . . . . . . A 161 ALA HB3 . 19994 1 277 . 1 1 56 56 ALA N N 15 121.985 . . . . . . A 161 ALA N . 19994 1 278 . 1 1 57 57 ARG H H 1 7.647 . . . . . . A 162 ARG H . 19994 1 279 . 1 1 57 57 ARG HA H 1 4.079 . . . . . . A 162 ARG HA . 19994 1 280 . 1 1 57 57 ARG HB2 H 1 1.813 . . . . . . A 162 ARG HB2 . 19994 1 281 . 1 1 57 57 ARG HG2 H 1 1.663 . . . . . . A 162 ARG HG2 . 19994 1 282 . 1 1 57 57 ARG N N 15 116.347 . . . . . . A 162 ARG N . 19994 1 283 . 1 1 58 58 LEU H H 1 7.578 . . . . . . A 163 LEU H . 19994 1 284 . 1 1 58 58 LEU HA H 1 4.371 . . . . . . A 163 LEU HA . 19994 1 285 . 1 1 58 58 LEU HD11 H 1 0.743 . . . . . . A 163 LEU HD11 . 19994 1 286 . 1 1 58 58 LEU HD12 H 1 0.743 . . . . . . A 163 LEU HD12 . 19994 1 287 . 1 1 58 58 LEU HD13 H 1 0.743 . . . . . . A 163 LEU HD13 . 19994 1 288 . 1 1 58 58 LEU HD21 H 1 0.568 . . . . . . A 163 LEU HD21 . 19994 1 289 . 1 1 58 58 LEU HD22 H 1 0.568 . . . . . . A 163 LEU HD22 . 19994 1 290 . 1 1 58 58 LEU HD23 H 1 0.568 . . . . . . A 163 LEU HD23 . 19994 1 291 . 1 1 58 58 LEU N N 15 119.283 . . . . . . A 163 LEU N . 19994 1 292 . 1 1 59 59 LEU H H 1 7.877 . . . . . . A 164 LEU H . 19994 1 293 . 1 1 59 59 LEU HA H 1 4.021 . . . . . . A 164 LEU HA . 19994 1 294 . 1 1 59 59 LEU HB2 H 1 1.792 . . . . . . A 164 LEU HB2 . 19994 1 295 . 1 1 59 59 LEU HB3 H 1 1.719 . . . . . . A 164 LEU HB3 . 19994 1 296 . 1 1 59 59 LEU HG H 1 1.541 . . . . . . A 164 LEU HG . 19994 1 297 . 1 1 59 59 LEU HD11 H 1 0.791 . . . . . . A 164 LEU HD11 . 19994 1 298 . 1 1 59 59 LEU HD12 H 1 0.791 . . . . . . A 164 LEU HD12 . 19994 1 299 . 1 1 59 59 LEU HD13 H 1 0.791 . . . . . . A 164 LEU HD13 . 19994 1 300 . 1 1 59 59 LEU N N 15 117.382 . . . . . . A 164 LEU N . 19994 1 301 . 1 1 60 60 ASP H H 1 7.761 . . . . . . A 165 ASP H . 19994 1 302 . 1 1 60 60 ASP HA H 1 4.180 . . . . . . A 165 ASP HA . 19994 1 303 . 1 1 60 60 ASP HB2 H 1 2.697 . . . . . . A 165 ASP HB2 . 19994 1 304 . 1 1 60 60 ASP HB3 H 1 2.575 . . . . . . A 165 ASP HB3 . 19994 1 305 . 1 1 60 60 ASP N N 15 119.799 . . . . . . A 165 ASP N . 19994 1 306 . 1 1 61 61 LYS H H 1 7.482 . . . . . . A 166 LYS H . 19994 1 307 . 1 1 61 61 LYS HB2 H 1 1.882 . . . . . . A 166 LYS HB2 . 19994 1 308 . 1 1 61 61 LYS HB3 H 1 1.820 . . . . . . A 166 LYS HB3 . 19994 1 309 . 1 1 61 61 LYS HG2 H 1 1.399 . . . . . . A 166 LYS HG2 . 19994 1 310 . 1 1 61 61 LYS HG3 H 1 1.352 . . . . . . A 166 LYS HG3 . 19994 1 311 . 1 1 61 61 LYS HD2 H 1 1.737 . . . . . . A 166 LYS HD2 . 19994 1 312 . 1 1 61 61 LYS HD3 H 1 1.691 . . . . . . A 166 LYS HD3 . 19994 1 313 . 1 1 61 61 LYS N N 15 116.417 . . . . . . A 166 LYS N . 19994 1 314 . 1 1 62 62 MET H H 1 7.371 . . . . . . A 167 MET H . 19994 1 315 . 1 1 62 62 MET HA H 1 4.027 . . . . . . A 167 MET HA . 19994 1 316 . 1 1 62 62 MET HG2 H 1 2.491 . . . . . . A 167 MET QG . 19994 1 317 . 1 1 62 62 MET HG3 H 1 2.491 . . . . . . A 167 MET HG3 . 19994 1 318 . 1 1 62 62 MET HE1 H 1 1.903 . . . . . . A 167 MET HE1 . 19994 1 319 . 1 1 62 62 MET HE2 H 1 1.903 . . . . . . A 167 MET HE2 . 19994 1 320 . 1 1 62 62 MET HE3 H 1 1.903 . . . . . . A 167 MET HE3 . 19994 1 321 . 1 1 62 62 MET CG C 13 32.373 . . . . . . A 167 MET CG . 19994 1 322 . 1 1 62 62 MET CE C 13 47.515 . . . . . . A 167 MET CE . 19994 1 323 . 1 1 62 62 MET N N 15 119.329 . . . . . . A 167 MET N . 19994 1 324 . 1 1 63 63 PRO HA H 1 4.269 . . . . . . A 168 PRO HA . 19994 1 325 . 1 1 63 63 PRO HG2 H 1 1.961 . . . . . . A 168 PRO HG2 . 19994 1 326 . 1 1 63 63 PRO HG3 H 1 1.883 . . . . . . A 168 PRO HG3 . 19994 1 327 . 1 1 63 63 PRO HD2 H 1 3.614 . . . . . . A 168 PRO HD2 . 19994 1 328 . 1 1 64 64 TRP H H 1 6.774 . . . . . . A 169 TRP H . 19994 1 329 . 1 1 64 64 TRP HA H 1 4.604 . . . . . . A 169 TRP HA . 19994 1 330 . 1 1 64 64 TRP HB2 H 1 3.289 . . . . . . A 169 TRP HB2 . 19994 1 331 . 1 1 64 64 TRP HB3 H 1 3.205 . . . . . . A 169 TRP HB3 . 19994 1 332 . 1 1 64 64 TRP HD1 H 1 7.114 . . . . . . A 169 TRP HD1 . 19994 1 333 . 1 1 64 64 TRP HE1 H 1 10.388 . . . . . . A 169 TRP HE1 . 19994 1 334 . 1 1 64 64 TRP HE3 H 1 6.859 . . . . . . A 169 TRP HE3 . 19994 1 335 . 1 1 64 64 TRP HZ2 H 1 7.320 . . . . . . A 169 TRP HZ2 . 19994 1 336 . 1 1 64 64 TRP HZ3 H 1 7.578 . . . . . . A 169 TRP HZ3 . 19994 1 337 . 1 1 64 64 TRP HH2 H 1 7.007 . . . . . . A 169 TRP HH2 . 19994 1 338 . 1 1 64 64 TRP CD1 C 13 37.731 . . . . . . A 169 TRP CD1 . 19994 1 339 . 1 1 64 64 TRP CE3 C 13 59.394 . . . . . . A 169 TRP CE3 . 19994 1 340 . 1 1 64 64 TRP CZ2 C 13 54.037 . . . . . . A 169 TRP CZ2 . 19994 1 341 . 1 1 64 64 TRP CZ3 C 13 59.394 . . . . . . A 169 TRP CZ3 . 19994 1 342 . 1 1 64 64 TRP CH2 C 13 33.771 . . . . . . A 169 TRP CH2 . 19994 1 343 . 1 1 64 64 TRP N N 15 114.879 . . . . . . A 169 TRP N . 19994 1 344 . 1 1 64 64 TRP NE1 N 15 58.929 . . . . . . A 169 TRP NE1 . 19994 1 345 . 1 1 65 65 ASN H H 1 7.573 . . . . . . A 170 ASN H . 19994 1 346 . 1 1 65 65 ASN HA H 1 4.256 . . . . . . A 170 ASN HA . 19994 1 347 . 1 1 65 65 ASN HB2 H 1 2.796 . . . . . . A 170 ASN HB2 . 19994 1 348 . 1 1 65 65 ASN HD21 H 1 6.985 . . . . . . A 170 ASN HD21 . 19994 1 349 . 1 1 65 65 ASN HD22 H 1 7.334 . . . . . . A 170 ASN HD22 . 19994 1 350 . 1 1 65 65 ASN N N 15 119.649 . . . . . . A 170 ASN N . 19994 1 351 . 1 1 65 65 ASN ND2 N 15 113.457 . . . . . . A 170 ASN ND2 . 19994 1 352 . 1 1 66 66 GLN H H 1 7.731 . . . . . . A 171 GLN H . 19994 1 353 . 1 1 66 66 GLN HA H 1 4.388 . . . . . . A 171 GLN HA . 19994 1 354 . 1 1 66 66 GLN HB2 H 1 1.854 . . . . . . A 171 GLN HB2 . 19994 1 355 . 1 1 66 66 GLN HG2 H 1 2.385 . . . . . . A 171 GLN HG2 . 19994 1 356 . 1 1 66 66 GLN HG3 H 1 2.221 . . . . . . A 171 GLN HG3 . 19994 1 357 . 1 1 66 66 GLN N N 15 120.797 . . . . . . A 171 GLN N . 19994 1 358 . 1 1 67 67 ARG H H 1 8.204 . . . . . . A 172 ARG H . 19994 1 359 . 1 1 67 67 ARG HA H 1 4.217 . . . . . . A 172 ARG HA . 19994 1 360 . 1 1 67 67 ARG HB2 H 1 1.771 . . . . . . A 172 ARG HB2 . 19994 1 361 . 1 1 67 67 ARG HG2 H 1 1.657 . . . . . . A 172 ARG HG2 . 19994 1 362 . 1 1 67 67 ARG HG3 H 1 1.547 . . . . . . A 172 ARG HG3 . 19994 1 363 . 1 1 67 67 ARG HD2 H 1 3.223 . . . . . . A 172 ARG HD2 . 19994 1 364 . 1 1 67 67 ARG HD3 H 1 3.165 . . . . . . A 172 ARG HD3 . 19994 1 365 . 1 1 67 67 ARG N N 15 123.244 . . . . . . A 172 ARG N . 19994 1 366 . 1 1 68 68 ALA H H 1 7.906 . . . . . . A 173 ALA H . 19994 1 367 . 1 1 68 68 ALA HA H 1 4.275 . . . . . . A 173 ALA HA . 19994 1 368 . 1 1 68 68 ALA HB1 H 1 1.240 . . . . . . A 173 ALA HB1 . 19994 1 369 . 1 1 68 68 ALA HB2 H 1 1.240 . . . . . . A 173 ALA HB2 . 19994 1 370 . 1 1 68 68 ALA HB3 H 1 1.240 . . . . . . A 173 ALA HB3 . 19994 1 371 . 1 1 68 68 ALA N N 15 131.336 . . . . . . A 173 ALA N . 19994 1 stop_ save_