data_17001 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17001 _Entry.Title ; ASIP(80-132, P103A, P105A, Q115Y, S124Y) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-06-14 _Entry.Accession_date 2010-06-14 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Mira Patel . P. . 17001 2 Camila 'Cribb Fabersunne' . S. . 17001 3 Ying-kui Yang . . . 17001 4 Chris Kaelin . B. . 17001 5 Gregory Barsh . S. . 17001 6 Glenn Millhauser . L. . 17001 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'agouti related protein' . 17001 'agouti signaling protein' . 17001 AgRP . 17001 ASIP . 17001 MC1R . 17001 MC4R . 17001 'melanocortin receptor 1' . 17001 'melanocortin receptor 4' . 17001 proline-switching . 17001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 303 17001 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 . . 2010-11-09 2010-06-14 update BMRB 'update entry citation' 17001 1 . . 2010-09-24 2010-06-14 original author 'original release' 17001 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1HYK 'minimized human agouti related protein' 17001 PDB 1MR0 'agouti-related protein' 17001 PDB 1Y7J 'agouti signaling protein' 17001 PDB 1Y7K 'agouti signaling protein' 17001 PDB 2KZA 'BMRB Entry Tracking System' 17001 stop_ save_ ############### # Citations # ############### save_MC1R_Selectivity_and_Antagonism _Citation.Sf_category citations _Citation.Sf_framecode MC1R_Selectivity_and_Antagonism _Citation.Entry_ID 17001 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20831872 _Citation.Full_citation . _Citation.Title 'Loop-swapped chimeras of the agouti-related protein and the agouti signaling protein identify contacts required for melanocortin 1 receptor selectivity and antagonism.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 404 _Citation.Journal_issue 1 _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 45 _Citation.Page_last 55 _Citation.Year 2010 _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 Mira Patel . P. . 17001 1 2 Camila 'Cribb Fabersunne' . S. . 17001 1 3 Ying-Kui Yang . . . 17001 1 4 Christopher Kaelin . B. . 17001 1 5 Gregory Barsh . S. . 17001 1 6 Glenn Millhauser . L. . 17001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17001 _Assembly.ID 1 _Assembly.Name ASIP(80-132,_P103A,_P105A,_Q115Y,_S124Y) _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 ASIP(80-132,_P103A,_P105A,_Q115Y,_S124Y) 1 $ASIP_80-132_P103A_P105A_Q115Y_S124Y A . yes native no no . . . 17001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ASIP_80-132_P103A_P105A_Q115Y_S124Y _Entity.Sf_category entity _Entity.Sf_framecode ASIP_80-132_P103A_P105A_Q115Y_S124Y _Entity.Entry_ID 17001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ASIP(80-132,_P103A,_P105A,_Q115Y,_S124Y) _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 ; KKVVRPRTPLSAPCVATRNS CKPAAAACCDPCASCYCRFF RSACYCRVLSLNC ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'ASIP YY P103A, P105A' _Entity.Mutation 'P103A, P105A, Q115Y, S124Y' _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 2014-05-12 loop_ _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 no BMRB 17086 . ASIP(93-126,_P103A,_P105A,_P111A,_Q115Y,_S124Y) . . . . . 64.15 34 97.06 97.06 1.06e-03 . . . . 17001 1 no PDB 2KZA . "Solution Structure Of Asip(80-132, P103a, P105a, Q115y, S124y)" . . . . . 100.00 53 100.00 100.00 2.03e-26 . . . . 17001 1 no PDB 2L1J . "1h Assignments For Asip(93-126, P103a, P105a, P111a, Q115y, S124y)" . . . . . 64.15 34 97.06 97.06 1.06e-03 . . . . 17001 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 80 LYS . 17001 1 2 81 LYS . 17001 1 3 82 VAL . 17001 1 4 83 VAL . 17001 1 5 84 ARG . 17001 1 6 85 PRO . 17001 1 7 86 ARG . 17001 1 8 87 THR . 17001 1 9 88 PRO . 17001 1 10 89 LEU . 17001 1 11 90 SER . 17001 1 12 91 ALA . 17001 1 13 92 PRO . 17001 1 14 93 CYS . 17001 1 15 94 VAL . 17001 1 16 95 ALA . 17001 1 17 96 THR . 17001 1 18 97 ARG . 17001 1 19 98 ASN . 17001 1 20 99 SER . 17001 1 21 100 CYS . 17001 1 22 101 LYS . 17001 1 23 102 PRO . 17001 1 24 103 ALA . 17001 1 25 104 ALA . 17001 1 26 105 ALA . 17001 1 27 106 ALA . 17001 1 28 107 CYS . 17001 1 29 108 CYS . 17001 1 30 109 ASP . 17001 1 31 110 PRO . 17001 1 32 111 CYS . 17001 1 33 112 ALA . 17001 1 34 113 SER . 17001 1 35 114 CYS . 17001 1 36 115 TYR . 17001 1 37 116 CYS . 17001 1 38 117 ARG . 17001 1 39 118 PHE . 17001 1 40 119 PHE . 17001 1 41 120 ARG . 17001 1 42 121 SER . 17001 1 43 122 ALA . 17001 1 44 123 CYS . 17001 1 45 124 TYR . 17001 1 46 125 CYS . 17001 1 47 126 ARG . 17001 1 48 127 VAL . 17001 1 49 128 LEU . 17001 1 50 129 SER . 17001 1 51 130 LEU . 17001 1 52 131 ASN . 17001 1 53 132 CYS . 17001 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 17001 1 . LYS 2 2 17001 1 . VAL 3 3 17001 1 . VAL 4 4 17001 1 . ARG 5 5 17001 1 . PRO 6 6 17001 1 . ARG 7 7 17001 1 . THR 8 8 17001 1 . PRO 9 9 17001 1 . LEU 10 10 17001 1 . SER 11 11 17001 1 . ALA 12 12 17001 1 . PRO 13 13 17001 1 . CYS 14 14 17001 1 . VAL 15 15 17001 1 . ALA 16 16 17001 1 . THR 17 17 17001 1 . ARG 18 18 17001 1 . ASN 19 19 17001 1 . SER 20 20 17001 1 . CYS 21 21 17001 1 . LYS 22 22 17001 1 . PRO 23 23 17001 1 . ALA 24 24 17001 1 . ALA 25 25 17001 1 . ALA 26 26 17001 1 . ALA 27 27 17001 1 . CYS 28 28 17001 1 . CYS 29 29 17001 1 . ASP 30 30 17001 1 . PRO 31 31 17001 1 . CYS 32 32 17001 1 . ALA 33 33 17001 1 . SER 34 34 17001 1 . CYS 35 35 17001 1 . TYR 36 36 17001 1 . CYS 37 37 17001 1 . ARG 38 38 17001 1 . PHE 39 39 17001 1 . PHE 40 40 17001 1 . ARG 41 41 17001 1 . SER 42 42 17001 1 . ALA 43 43 17001 1 . CYS 44 44 17001 1 . TYR 45 45 17001 1 . CYS 46 46 17001 1 . ARG 47 47 17001 1 . VAL 48 48 17001 1 . LEU 49 49 17001 1 . SER 50 50 17001 1 . LEU 51 51 17001 1 . ASN 52 52 17001 1 . CYS 53 53 17001 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 17001 _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 $ASIP_80-132_P103A_P105A_Q115Y_S124Y . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'synthetic peptide based on human sequence' . . 17001 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 17001 _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 $ASIP_80-132_P103A_P105A_Q115Y_S124Y . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17001 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17001 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'samples was brought to pH 5 using NaOD' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ASIP(80-132, P103A, P105A, Q115Y, S124Y)' 'natural abundance' . . 1 $ASIP_80-132_P103A_P105A_Q115Y_S124Y . . 1-2 . . mM . . . . 17001 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17001 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17001 1 4 'acetic acid' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 17001 1 5 'sodium azide' 'natural abundance' . . . . . . .1 . . '% w/v' . . . . 17001 1 6 TSP 'natural abundance' . . . . . . 200 . . uM . . . . 17001 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17001 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Deuterium Exchange Experiments, samples was brought to pH 4 using NaOD' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ASIP(80-132, P103A, P105A, Q115Y, S124Y)' 'natural abundance' . . 1 $ASIP_80-132_P103A_P105A_Q115Y_S124Y . . 1-2 . . mM . . . . 17001 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 17001 2 3 'acetic acid' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 17001 2 4 'sodium azide' 'natural abundance' . . . . . . .1 . . '% w/v' . . . . 17001 2 5 TSP 'natural abundance' . . . . . . 200 . . uM . . . . 17001 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 17001 _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 pH 5 . pH 17001 1 pressure 1 . atm 17001 1 temperature 298 . K 17001 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 17001 _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 pH 4 . pH 17001 2 pressure 1 . atm 17001 2 temperature 298 . K 17001 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17001 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17001 1 'structure solution' 17001 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17001 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17001 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17001 2 processing 17001 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17001 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17001 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17001 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17001 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17001 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17001 4 'peak picking' 17001 4 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 17001 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17001 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17001 _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 . 900 . . . 17001 1 2 spectrometer_2 Varian INOVA . 600 . . . 17001 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 17001 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17001 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17001 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17001 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17001 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 17001 _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 . . . . . . ppm . . . . . . . . . . . . . 17001 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 17001 _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-1H TOCSY' . . . 17001 1 2 '2D DQF-COSY' . . . 17001 1 3 '2D 1H-1H NOESY' . . . 17001 1 4 '2D 1H-1H TOCSY' . . . 17001 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 17001 1 2 $NMRDraw . . 17001 1 3 $NMRPipe . . 17001 1 4 $SPARKY . . 17001 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 H H 1 8.196 0.003 . 1 . . . . 80 LYS H . 17001 1 2 . 1 1 1 1 LYS HA H 1 4.168 0.003 . 1 . . . . 80 LYS HA . 17001 1 3 . 1 1 1 1 LYS HB2 H 1 1.703 0.001 . 2 . . . . 80 LYS QB . 17001 1 4 . 1 1 1 1 LYS HB3 H 1 1.703 0.001 . 2 . . . . 80 LYS QB . 17001 1 5 . 1 1 1 1 LYS HG2 H 1 1.629 0.008 . 2 . . . . 80 LYS QG . 17001 1 6 . 1 1 1 1 LYS HG3 H 1 1.629 0.008 . 2 . . . . 80 LYS QG . 17001 1 7 . 1 1 3 3 VAL H H 1 8.216 0.004 . 1 . . . . 82 VAL H . 17001 1 8 . 1 1 3 3 VAL HA H 1 4.024 0.003 . 1 . . . . 82 VAL HA . 17001 1 9 . 1 1 3 3 VAL HB H 1 1.933 0.011 . 1 . . . . 82 VAL HB . 17001 1 10 . 1 1 3 3 VAL HG11 H 1 0.821 0.000 . . . . . . 82 VAL QG1 . 17001 1 11 . 1 1 3 3 VAL HG12 H 1 0.821 0.000 . . . . . . 82 VAL QG1 . 17001 1 12 . 1 1 3 3 VAL HG13 H 1 0.821 0.000 . . . . . . 82 VAL QG1 . 17001 1 13 . 1 1 3 3 VAL HG21 H 1 0.862 0.000 . . . . . . 82 VAL QG2 . 17001 1 14 . 1 1 3 3 VAL HG22 H 1 0.862 0.000 . . . . . . 82 VAL QG2 . 17001 1 15 . 1 1 3 3 VAL HG23 H 1 0.862 0.000 . . . . . . 82 VAL QG2 . 17001 1 16 . 1 1 4 4 VAL H H 1 8.336 0.006 . 1 . . . . 83 VAL H . 17001 1 17 . 1 1 4 4 VAL HA H 1 4.030 0.009 . 1 . . . . 83 VAL HA . 17001 1 18 . 1 1 4 4 VAL HB H 1 1.934 0.003 . 1 . . . . 83 VAL HB . 17001 1 19 . 1 1 4 4 VAL HG11 H 1 0.819 0.000 . . . . . . 83 VAL QG1 . 17001 1 20 . 1 1 4 4 VAL HG12 H 1 0.819 0.000 . . . . . . 83 VAL QG1 . 17001 1 21 . 1 1 4 4 VAL HG13 H 1 0.819 0.000 . . . . . . 83 VAL QG1 . 17001 1 22 . 1 1 4 4 VAL HG21 H 1 0.856 0.001 . . . . . . 83 VAL QG2 . 17001 1 23 . 1 1 4 4 VAL HG22 H 1 0.856 0.001 . . . . . . 83 VAL QG2 . 17001 1 24 . 1 1 4 4 VAL HG23 H 1 0.856 0.001 . . . . . . 83 VAL QG2 . 17001 1 25 . 1 1 5 5 ARG H H 1 8.443 0.005 . 1 . . . . 84 ARG H . 17001 1 26 . 1 1 5 5 ARG HA H 1 4.575 0.001 . 1 . . . . 84 ARG HA . 17001 1 27 . 1 1 5 5 ARG HB2 H 1 1.780 0.004 . 2 . . . . 84 ARG HB2 . 17001 1 28 . 1 1 5 5 ARG HB3 H 1 1.655 0.003 . 2 . . . . 84 ARG HB3 . 17001 1 29 . 1 1 5 5 ARG HG2 H 1 1.578 0.004 . 2 . . . . 84 ARG HG2 . 17001 1 30 . 1 1 5 5 ARG HG3 H 1 1.612 0.007 . 2 . . . . 84 ARG HG3 . 17001 1 31 . 1 1 6 6 PRO HA H 1 4.357 0.004 . 1 . . . . 85 PRO HA . 17001 1 32 . 1 1 6 6 PRO HB2 H 1 1.836 0.003 . 2 . . . . 85 PRO HB2 . 17001 1 33 . 1 1 6 6 PRO HB3 H 1 2.228 0.008 . 2 . . . . 85 PRO HB3 . 17001 1 34 . 1 1 7 7 ARG H H 1 8.474 0.004 . 1 . . . . 86 ARG H . 17001 1 35 . 1 1 7 7 ARG HA H 1 4.262 0.005 . 1 . . . . 86 ARG HA . 17001 1 36 . 1 1 7 7 ARG HB2 H 1 1.709 0.002 . 2 . . . . 86 ARG HB2 . 17001 1 37 . 1 1 7 7 ARG HB3 H 1 1.767 0.006 . 2 . . . . 86 ARG HB3 . 17001 1 38 . 1 1 7 7 ARG HG2 H 1 1.557 0.016 . 2 . . . . 86 ARG HG2 . 17001 1 39 . 1 1 7 7 ARG HG3 H 1 1.615 0.006 . 2 . . . . 86 ARG HG3 . 17001 1 40 . 1 1 8 8 THR H H 1 8.186 0.005 . 1 . . . . 87 THR H . 17001 1 41 . 1 1 8 8 THR HA H 1 4.353 0.004 . 1 . . . . 87 THR HA . 17001 1 42 . 1 1 8 8 THR HB H 1 3.773 0.006 . 1 . . . . 87 THR HB . 17001 1 43 . 1 1 8 8 THR HG21 H 1 1.296 0.005 . . . . . . 87 THR QG2 . 17001 1 44 . 1 1 8 8 THR HG22 H 1 1.296 0.005 . . . . . . 87 THR QG2 . 17001 1 45 . 1 1 8 8 THR HG23 H 1 1.296 0.005 . . . . . . 87 THR QG2 . 17001 1 46 . 1 1 9 9 PRO HA H 1 4.345 0.006 . 1 . . . . 88 PRO HA . 17001 1 47 . 1 1 9 9 PRO HB2 H 1 1.840 0.007 . 2 . . . . 88 PRO HB2 . 17001 1 48 . 1 1 9 9 PRO HB3 H 1 2.245 0.008 . 2 . . . . 88 PRO HB3 . 17001 1 49 . 1 1 10 10 LEU H H 1 8.278 0.005 . 1 . . . . 89 LEU H . 17001 1 50 . 1 1 10 10 LEU HA H 1 4.273 0.003 . 1 . . . . 89 LEU HA . 17001 1 51 . 1 1 10 10 LEU HB2 H 1 1.575 0.003 . 2 . . . . 89 LEU QB . 17001 1 52 . 1 1 10 10 LEU HB3 H 1 1.575 0.003 . 2 . . . . 89 LEU QB . 17001 1 53 . 1 1 10 10 LEU HD11 H 1 0.827 0.004 . . . . . . 89 LEU QD1 . 17001 1 54 . 1 1 10 10 LEU HD12 H 1 0.827 0.004 . . . . . . 89 LEU QD1 . 17001 1 55 . 1 1 10 10 LEU HD13 H 1 0.827 0.004 . . . . . . 89 LEU QD1 . 17001 1 56 . 1 1 10 10 LEU HD21 H 1 0.867 0.000 . . . . . . 89 LEU QD2 . 17001 1 57 . 1 1 10 10 LEU HD22 H 1 0.867 0.000 . . . . . . 89 LEU QD2 . 17001 1 58 . 1 1 10 10 LEU HD23 H 1 0.867 0.000 . . . . . . 89 LEU QD2 . 17001 1 59 . 1 1 10 10 LEU HG H 1 1.534 0.007 . 1 . . . . 89 LEU HG . 17001 1 60 . 1 1 11 11 SER H H 1 8.205 0.009 . 1 . . . . 90 SER H . 17001 1 61 . 1 1 12 12 ALA H H 1 8.178 0.003 . 1 . . . . 91 ALA H . 17001 1 62 . 1 1 12 12 ALA HA H 1 4.545 0.006 . 1 . . . . 91 ALA HA . 17001 1 63 . 1 1 12 12 ALA HB1 H 1 1.177 0.005 . . . . . . 91 ALA QB . 17001 1 64 . 1 1 12 12 ALA HB2 H 1 1.177 0.005 . . . . . . 91 ALA QB . 17001 1 65 . 1 1 12 12 ALA HB3 H 1 1.177 0.005 . . . . . . 91 ALA QB . 17001 1 66 . 1 1 13 13 PRO HA H 1 4.398 0.009 . 1 . . . . 92 PRO HA . 17001 1 67 . 1 1 13 13 PRO HB2 H 1 1.858 0.006 . 2 . . . . 92 PRO HB2 . 17001 1 68 . 1 1 13 13 PRO HB3 H 1 2.239 0.003 . 2 . . . . 92 PRO HB3 . 17001 1 69 . 1 1 14 14 CYS H H 1 8.135 0.004 . 1 . . . . 93 CYS H . 17001 1 70 . 1 1 14 14 CYS HA H 1 4.963 0.006 . 1 . . . . 93 CYS HA . 17001 1 71 . 1 1 14 14 CYS HB2 H 1 2.908 0.007 . 2 . . . . 93 CYS HB2 . 17001 1 72 . 1 1 14 14 CYS HB3 H 1 3.004 0.027 . 2 . . . . 93 CYS HB3 . 17001 1 73 . 1 1 15 15 VAL H H 1 9.042 0.005 . 1 . . . . 94 VAL H . 17001 1 74 . 1 1 15 15 VAL HA H 1 3.989 0.004 . 1 . . . . 94 VAL HA . 17001 1 75 . 1 1 15 15 VAL HB H 1 1.964 0.009 . 1 . . . . 94 VAL HB . 17001 1 76 . 1 1 15 15 VAL HG11 H 1 0.893 0.005 . . . . . . 94 VAL QG1 . 17001 1 77 . 1 1 15 15 VAL HG12 H 1 0.893 0.005 . . . . . . 94 VAL QG1 . 17001 1 78 . 1 1 15 15 VAL HG13 H 1 0.893 0.005 . . . . . . 94 VAL QG1 . 17001 1 79 . 1 1 15 15 VAL HG21 H 1 0.842 0.007 . . . . . . 94 VAL QG2 . 17001 1 80 . 1 1 15 15 VAL HG22 H 1 0.842 0.007 . . . . . . 94 VAL QG2 . 17001 1 81 . 1 1 15 15 VAL HG23 H 1 0.842 0.007 . . . . . . 94 VAL QG2 . 17001 1 82 . 1 1 16 16 ALA H H 1 8.980 0.005 . 1 . . . . 95 ALA H . 17001 1 83 . 1 1 16 16 ALA HA H 1 4.110 0.003 . 1 . . . . 95 ALA HA . 17001 1 84 . 1 1 16 16 ALA HB1 H 1 1.360 0.005 . . . . . . 95 ALA QB . 17001 1 85 . 1 1 16 16 ALA HB2 H 1 1.360 0.005 . . . . . . 95 ALA QB . 17001 1 86 . 1 1 16 16 ALA HB3 H 1 1.360 0.005 . . . . . . 95 ALA QB . 17001 1 87 . 1 1 17 17 THR H H 1 8.779 0.002 . 1 . . . . 96 THR H . 17001 1 88 . 1 1 17 17 THR HA H 1 3.499 0.003 . 1 . . . . 96 THR HA . 17001 1 89 . 1 1 17 17 THR HB H 1 3.889 0.004 . 1 . . . . 96 THR HB . 17001 1 90 . 1 1 17 17 THR HG21 H 1 1.259 0.001 . . . . . . 96 THR QG2 . 17001 1 91 . 1 1 17 17 THR HG22 H 1 1.259 0.001 . . . . . . 96 THR QG2 . 17001 1 92 . 1 1 17 17 THR HG23 H 1 1.259 0.001 . . . . . . 96 THR QG2 . 17001 1 93 . 1 1 18 18 ARG H H 1 9.174 0.003 . 1 . . . . 97 ARG H . 17001 1 94 . 1 1 18 18 ARG HA H 1 3.784 0.006 . 1 . . . . 97 ARG HA . 17001 1 95 . 1 1 18 18 ARG HB2 H 1 1.969 0.010 . 2 . . . . 97 ARG QB . 17001 1 96 . 1 1 18 18 ARG HB3 H 1 1.969 0.010 . 2 . . . . 97 ARG QB . 17001 1 97 . 1 1 18 18 ARG HD2 H 1 2.385 0.005 . 2 . . . . 97 ARG QD . 17001 1 98 . 1 1 18 18 ARG HD3 H 1 2.385 0.005 . 2 . . . . 97 ARG QD . 17001 1 99 . 1 1 18 18 ARG HE H 1 7.116 0.006 . 1 . . . . 97 ARG HE . 17001 1 100 . 1 1 18 18 ARG HG2 H 1 1.619 0.008 . 2 . . . . 97 ARG QG . 17001 1 101 . 1 1 18 18 ARG HG3 H 1 1.619 0.008 . 2 . . . . 97 ARG QG . 17001 1 102 . 1 1 19 19 ASN H H 1 8.247 0.003 . 1 . . . . 98 ASN H . 17001 1 103 . 1 1 19 19 ASN HA H 1 5.030 0.004 . 1 . . . . 98 ASN HA . 17001 1 104 . 1 1 19 19 ASN HB2 H 1 2.894 0.006 . 2 . . . . 98 ASN HB2 . 17001 1 105 . 1 1 19 19 ASN HB3 H 1 3.211 0.004 . 2 . . . . 98 ASN HB3 . 17001 1 106 . 1 1 19 19 ASN HD21 H 1 7.010 0.003 . 2 . . . . 98 ASN HD21 . 17001 1 107 . 1 1 19 19 ASN HD22 H 1 7.408 0.003 . 2 . . . . 98 ASN HD22 . 17001 1 108 . 1 1 20 20 SER H H 1 8.429 0.002 . 1 . . . . 99 SER H . 17001 1 109 . 1 1 20 20 SER HA H 1 4.661 0.006 . 1 . . . . 99 SER HA . 17001 1 110 . 1 1 20 20 SER HB2 H 1 3.628 0.003 . 2 . . . . 99 SER HB2 . 17001 1 111 . 1 1 20 20 SER HB3 H 1 3.758 0.003 . 2 . . . . 99 SER HB3 . 17001 1 112 . 1 1 21 21 CYS H H 1 7.818 0.003 . 1 . . . . 100 CYS H . 17001 1 113 . 1 1 21 21 CYS HA H 1 5.048 0.005 . 1 . . . . 100 CYS HA . 17001 1 114 . 1 1 21 21 CYS HB2 H 1 3.056 0.004 . 2 . . . . 100 CYS HB2 . 17001 1 115 . 1 1 21 21 CYS HB3 H 1 3.253 0.003 . 2 . . . . 100 CYS HB3 . 17001 1 116 . 1 1 22 22 LYS H H 1 8.953 0.007 . 1 . . . . 101 LYS H . 17001 1 117 . 1 1 22 22 LYS HA H 1 4.723 0.000 . 1 . . . . 101 LYS HA . 17001 1 118 . 1 1 22 22 LYS HB2 H 1 1.694 0.004 . 2 . . . . 101 LYS QB . 17001 1 119 . 1 1 22 22 LYS HB3 H 1 1.694 0.004 . 2 . . . . 101 LYS QB . 17001 1 120 . 1 1 22 22 LYS HD2 H 1 1.513 0.006 . 2 . . . . 101 LYS QD . 17001 1 121 . 1 1 22 22 LYS HD3 H 1 1.513 0.006 . 2 . . . . 101 LYS QD . 17001 1 122 . 1 1 22 22 LYS HE2 H 1 2.909 0.007 . 2 . . . . 101 LYS QE . 17001 1 123 . 1 1 22 22 LYS HE3 H 1 2.909 0.007 . 2 . . . . 101 LYS QE . 17001 1 124 . 1 1 22 22 LYS HG2 H 1 1.392 0.001 . 2 . . . . 101 LYS QG . 17001 1 125 . 1 1 22 22 LYS HG3 H 1 1.392 0.001 . 2 . . . . 101 LYS QG . 17001 1 126 . 1 1 23 23 PRO HA H 1 3.957 0.006 . 1 . . . . 102 PRO HA . 17001 1 127 . 1 1 23 23 PRO HB2 H 1 1.947 0.006 . 2 . . . . 102 PRO HB2 . 17001 1 128 . 1 1 23 23 PRO HB3 H 1 2.210 0.002 . 2 . . . . 102 PRO HB3 . 17001 1 129 . 1 1 24 24 ALA H H 1 8.436 0.003 . 1 . . . . 103 ALA H . 17001 1 130 . 1 1 24 24 ALA HA H 1 4.129 0.007 . 1 . . . . 103 ALA HA . 17001 1 131 . 1 1 24 24 ALA HB1 H 1 1.392 0.001 . . . . . . 103 ALA QB . 17001 1 132 . 1 1 24 24 ALA HB2 H 1 1.392 0.001 . . . . . . 103 ALA QB . 17001 1 133 . 1 1 24 24 ALA HB3 H 1 1.392 0.001 . . . . . . 103 ALA QB . 17001 1 134 . 1 1 25 25 ALA H H 1 7.555 0.003 . 1 . . . . 104 ALA H . 17001 1 135 . 1 1 25 25 ALA HA H 1 4.575 0.003 . 1 . . . . 104 ALA HA . 17001 1 136 . 1 1 25 25 ALA HB1 H 1 1.389 0.003 . . . . . . 104 ALA QB . 17001 1 137 . 1 1 25 25 ALA HB2 H 1 1.389 0.003 . . . . . . 104 ALA QB . 17001 1 138 . 1 1 25 25 ALA HB3 H 1 1.389 0.003 . . . . . . 104 ALA QB . 17001 1 139 . 1 1 26 26 ALA H H 1 7.426 0.004 . 1 . . . . 105 ALA H . 17001 1 140 . 1 1 26 26 ALA HA H 1 4.098 0.005 . 1 . . . . 105 ALA HA . 17001 1 141 . 1 1 26 26 ALA HB1 H 1 1.245 0.005 . . . . . . 105 ALA QB . 17001 1 142 . 1 1 26 26 ALA HB2 H 1 1.245 0.005 . . . . . . 105 ALA QB . 17001 1 143 . 1 1 26 26 ALA HB3 H 1 1.245 0.005 . . . . . . 105 ALA QB . 17001 1 144 . 1 1 27 27 ALA H H 1 8.300 0.005 . 1 . . . . 106 ALA H . 17001 1 145 . 1 1 27 27 ALA HA H 1 4.172 0.003 . 1 . . . . 106 ALA HA . 17001 1 146 . 1 1 27 27 ALA HB1 H 1 1.338 0.006 . . . . . . 106 ALA QB . 17001 1 147 . 1 1 27 27 ALA HB2 H 1 1.338 0.006 . . . . . . 106 ALA QB . 17001 1 148 . 1 1 27 27 ALA HB3 H 1 1.338 0.006 . . . . . . 106 ALA QB . 17001 1 149 . 1 1 28 28 CYS H H 1 8.683 0.003 . 1 . . . . 107 CYS H . 17001 1 150 . 1 1 28 28 CYS HA H 1 4.914 0.008 . 1 . . . . 107 CYS HA . 17001 1 151 . 1 1 28 28 CYS HB2 H 1 2.311 0.004 . 2 . . . . 107 CYS HB2 . 17001 1 152 . 1 1 28 28 CYS HB3 H 1 3.603 0.007 . 2 . . . . 107 CYS HB3 . 17001 1 153 . 1 1 29 29 CYS H H 1 9.492 0.004 . 1 . . . . 108 CYS H . 17001 1 154 . 1 1 29 29 CYS HA H 1 4.162 0.003 . 1 . . . . 108 CYS HA . 17001 1 155 . 1 1 29 29 CYS HB2 H 1 2.575 0.006 . 2 . . . . 108 CYS HB2 . 17001 1 156 . 1 1 29 29 CYS HB3 H 1 3.110 0.004 . 2 . . . . 108 CYS HB3 . 17001 1 157 . 1 1 30 30 ASP H H 1 8.327 0.005 . 1 . . . . 109 ASP H . 17001 1 158 . 1 1 30 30 ASP HA H 1 4.279 0.002 . 1 . . . . 109 ASP HA . 17001 1 159 . 1 1 31 31 PRO HA H 1 3.899 0.004 . 1 . . . . 110 PRO HA . 17001 1 160 . 1 1 31 31 PRO HB2 H 1 2.323 0.005 . 2 . . . . 110 PRO HB2 . 17001 1 161 . 1 1 31 31 PRO HB3 H 1 2.598 0.006 . 2 . . . . 110 PRO HB3 . 17001 1 162 . 1 1 32 32 CYS H H 1 9.053 0.005 . 1 . . . . 111 CYS H . 17001 1 163 . 1 1 32 32 CYS HA H 1 4.650 0.000 . 1 . . . . 111 CYS HA . 17001 1 164 . 1 1 32 32 CYS HB2 H 1 2.901 0.004 . 2 . . . . 111 CYS HB2 . 17001 1 165 . 1 1 32 32 CYS HB3 H 1 3.367 0.002 . 2 . . . . 111 CYS HB3 . 17001 1 166 . 1 1 33 33 ALA H H 1 8.424 0.002 . 1 . . . . 112 ALA H . 17001 1 167 . 1 1 33 33 ALA HA H 1 4.986 0.004 . 1 . . . . 112 ALA HA . 17001 1 168 . 1 1 33 33 ALA HB1 H 1 1.284 0.005 . . . . . . 112 ALA QB . 17001 1 169 . 1 1 33 33 ALA HB2 H 1 1.284 0.005 . . . . . . 112 ALA QB . 17001 1 170 . 1 1 33 33 ALA HB3 H 1 1.284 0.005 . . . . . . 112 ALA QB . 17001 1 171 . 1 1 34 34 SER H H 1 8.552 0.002 . 1 . . . . 113 SER H . 17001 1 172 . 1 1 34 34 SER HA H 1 4.618 0.009 . 1 . . . . 113 SER HA . 17001 1 173 . 1 1 34 34 SER HB2 H 1 3.659 0.005 . 2 . . . . 113 SER HB2 . 17001 1 174 . 1 1 34 34 SER HB3 H 1 3.709 0.003 . 2 . . . . 113 SER HB3 . 17001 1 175 . 1 1 35 35 CYS H H 1 9.007 0.007 . 1 . . . . 114 CYS H . 17001 1 176 . 1 1 35 35 CYS HA H 1 4.528 0.006 . 1 . . . . 114 CYS HA . 17001 1 177 . 1 1 35 35 CYS HB2 H 1 2.698 0.006 . 2 . . . . 114 CYS HB2 . 17001 1 178 . 1 1 35 35 CYS HB3 H 1 2.904 0.005 . 2 . . . . 114 CYS HB3 . 17001 1 179 . 1 1 36 36 TYR H H 1 8.674 0.003 . 1 . . . . 115 TYR H . 17001 1 180 . 1 1 36 36 TYR HA H 1 4.534 0.012 . 1 . . . . 115 TYR HA . 17001 1 181 . 1 1 36 36 TYR HB2 H 1 2.681 0.007 . 2 . . . . 115 TYR HB2 . 17001 1 182 . 1 1 36 36 TYR HB3 H 1 2.739 0.007 . 2 . . . . 115 TYR HB3 . 17001 1 183 . 1 1 36 36 TYR HD1 H 1 6.853 0.003 . 3 . . . . 115 TYR QD . 17001 1 184 . 1 1 36 36 TYR HD2 H 1 6.853 0.003 . 3 . . . . 115 TYR QD . 17001 1 185 . 1 1 36 36 TYR HE1 H 1 6.674 0.006 . 3 . . . . 115 TYR QE . 17001 1 186 . 1 1 36 36 TYR HE2 H 1 6.674 0.006 . 3 . . . . 115 TYR QE . 17001 1 187 . 1 1 37 37 CYS H H 1 8.201 0.003 . 1 . . . . 116 CYS H . 17001 1 188 . 1 1 37 37 CYS HA H 1 4.526 0.004 . 1 . . . . 116 CYS HA . 17001 1 189 . 1 1 37 37 CYS HB2 H 1 2.519 0.008 . 2 . . . . 116 CYS HB2 . 17001 1 190 . 1 1 37 37 CYS HB3 H 1 3.085 0.008 . 2 . . . . 116 CYS HB3 . 17001 1 191 . 1 1 38 38 ARG H H 1 8.056 0.002 . 1 . . . . 117 ARG H . 17001 1 192 . 1 1 38 38 ARG HA H 1 3.656 0.005 . 1 . . . . 117 ARG HA . 17001 1 193 . 1 1 38 38 ARG HB2 H 1 1.439 0.007 . 2 . . . . 117 ARG HB2 . 17001 1 194 . 1 1 38 38 ARG HB3 H 1 1.475 0.007 . 2 . . . . 117 ARG HB3 . 17001 1 195 . 1 1 38 38 ARG HD2 H 1 1.609 0.006 . 2 . . . . 117 ARG QD . 17001 1 196 . 1 1 38 38 ARG HD3 H 1 1.609 0.006 . 2 . . . . 117 ARG QD . 17001 1 197 . 1 1 38 38 ARG HE H 1 7.135 0.004 . 1 . . . . 117 ARG HE . 17001 1 198 . 1 1 38 38 ARG HG2 H 1 1.100 0.004 . 2 . . . . 117 ARG QG . 17001 1 199 . 1 1 38 38 ARG HG3 H 1 1.100 0.004 . 2 . . . . 117 ARG QG . 17001 1 200 . 1 1 39 39 PHE H H 1 7.831 0.003 . 1 . . . . 118 PHE H . 17001 1 201 . 1 1 39 39 PHE HA H 1 4.717 0.004 . 1 . . . . 118 PHE HA . 17001 1 202 . 1 1 39 39 PHE HB2 H 1 2.707 0.004 . 2 . . . . 118 PHE HB2 . 17001 1 203 . 1 1 39 39 PHE HB3 H 1 3.133 0.005 . 2 . . . . 118 PHE HB3 . 17001 1 204 . 1 1 39 39 PHE HD1 H 1 7.168 0.007 . 3 . . . . 118 PHE QD . 17001 1 205 . 1 1 39 39 PHE HD2 H 1 7.168 0.007 . 3 . . . . 118 PHE QD . 17001 1 206 . 1 1 39 39 PHE HE1 H 1 7.663 0.003 . 3 . . . . 118 PHE QE . 17001 1 207 . 1 1 39 39 PHE HE2 H 1 7.663 0.003 . 3 . . . . 118 PHE QE . 17001 1 208 . 1 1 40 40 PHE H H 1 8.492 0.003 . 1 . . . . 119 PHE H . 17001 1 209 . 1 1 40 40 PHE HA H 1 4.309 0.006 . 1 . . . . 119 PHE HA . 17001 1 210 . 1 1 40 40 PHE HB2 H 1 3.039 0.009 . 2 . . . . 119 PHE HB2 . 17001 1 211 . 1 1 40 40 PHE HB3 H 1 3.097 0.009 . 2 . . . . 119 PHE HB3 . 17001 1 212 . 1 1 40 40 PHE HD1 H 1 7.186 0.005 . 3 . . . . 119 PHE QD . 17001 1 213 . 1 1 40 40 PHE HD2 H 1 7.186 0.005 . 3 . . . . 119 PHE QD . 17001 1 214 . 1 1 40 40 PHE HE1 H 1 7.601 0.000 . 3 . . . . 119 PHE QE . 17001 1 215 . 1 1 40 40 PHE HE2 H 1 7.601 0.000 . 3 . . . . 119 PHE QE . 17001 1 216 . 1 1 41 41 ARG H H 1 8.559 0.006 . 1 . . . . 120 ARG H . 17001 1 217 . 1 1 41 41 ARG HA H 1 3.913 0.006 . 1 . . . . 120 ARG HA . 17001 1 218 . 1 1 41 41 ARG HB2 H 1 1.522 0.004 . 2 . . . . 120 ARG HB2 . 17001 1 219 . 1 1 41 41 ARG HB3 H 1 1.837 0.005 . 2 . . . . 120 ARG HB3 . 17001 1 220 . 1 1 41 41 ARG HD2 H 1 2.915 0.005 . 2 . . . . 120 ARG QD . 17001 1 221 . 1 1 41 41 ARG HD3 H 1 2.915 0.005 . 2 . . . . 120 ARG QD . 17001 1 222 . 1 1 41 41 ARG HE H 1 7.014 0.003 . 1 . . . . 120 ARG HE . 17001 1 223 . 1 1 41 41 ARG HG2 H 1 0.860 0.005 . 2 . . . . 120 ARG HG2 . 17001 1 224 . 1 1 41 41 ARG HG3 H 1 1.092 0.005 . 2 . . . . 120 ARG HG3 . 17001 1 225 . 1 1 42 42 SER H H 1 7.689 0.005 . 1 . . . . 121 SER H . 17001 1 226 . 1 1 42 42 SER HA H 1 4.516 0.004 . 1 . . . . 121 SER HA . 17001 1 227 . 1 1 42 42 SER HB2 H 1 3.667 0.005 . 2 . . . . 121 SER HB2 . 17001 1 228 . 1 1 42 42 SER HB3 H 1 3.791 0.003 . 2 . . . . 121 SER HB3 . 17001 1 229 . 1 1 43 43 ALA H H 1 8.375 0.005 . 1 . . . . 122 ALA H . 17001 1 230 . 1 1 43 43 ALA HA H 1 4.175 0.003 . 1 . . . . 122 ALA HA . 17001 1 231 . 1 1 43 43 ALA HB1 H 1 1.483 0.001 . . . . . . 122 ALA QB . 17001 1 232 . 1 1 43 43 ALA HB2 H 1 1.483 0.001 . . . . . . 122 ALA QB . 17001 1 233 . 1 1 43 43 ALA HB3 H 1 1.483 0.001 . . . . . . 122 ALA QB . 17001 1 234 . 1 1 44 44 CYS H H 1 8.312 0.002 . 1 . . . . 123 CYS H . 17001 1 235 . 1 1 44 44 CYS HA H 1 5.550 0.002 . 1 . . . . 123 CYS HA . 17001 1 236 . 1 1 44 44 CYS HB2 H 1 2.508 0.008 . 2 . . . . 123 CYS HB2 . 17001 1 237 . 1 1 44 44 CYS HB3 H 1 3.625 0.004 . 2 . . . . 123 CYS HB3 . 17001 1 238 . 1 1 45 45 TYR H H 1 8.918 0.005 . 1 . . . . 124 TYR H . 17001 1 239 . 1 1 45 45 TYR HA H 1 5.153 0.002 . 1 . . . . 124 TYR HA . 17001 1 240 . 1 1 45 45 TYR HB2 H 1 2.437 0.003 . 2 . . . . 124 TYR HB2 . 17001 1 241 . 1 1 45 45 TYR HB3 H 1 2.700 0.003 . 2 . . . . 124 TYR HB3 . 17001 1 242 . 1 1 45 45 TYR HD1 H 1 6.894 0.004 . 3 . . . . 124 TYR QD . 17001 1 243 . 1 1 45 45 TYR HD2 H 1 6.894 0.004 . 3 . . . . 124 TYR QD . 17001 1 244 . 1 1 45 45 TYR HE1 H 1 6.702 0.003 . 3 . . . . 124 TYR QE . 17001 1 245 . 1 1 45 45 TYR HE2 H 1 6.702 0.003 . 3 . . . . 124 TYR QE . 17001 1 246 . 1 1 46 46 CYS H H 1 8.130 0.003 . 1 . . . . 125 CYS H . 17001 1 247 . 1 1 46 46 CYS HA H 1 4.892 0.004 . 1 . . . . 125 CYS HA . 17001 1 248 . 1 1 46 46 CYS HB2 H 1 2.632 0.003 . 2 . . . . 125 CYS HB2 . 17001 1 249 . 1 1 46 46 CYS HB3 H 1 3.049 0.005 . 2 . . . . 125 CYS HB3 . 17001 1 250 . 1 1 47 47 ARG H H 1 9.295 0.003 . 1 . . . . 126 ARG H . 17001 1 251 . 1 1 47 47 ARG HA H 1 4.534 0.001 . 1 . . . . 126 ARG HA . 17001 1 252 . 1 1 47 47 ARG HB2 H 1 1.488 0.010 . 2 . . . . 126 ARG HB2 . 17001 1 253 . 1 1 47 47 ARG HB3 H 1 1.636 0.006 . 2 . . . . 126 ARG HB3 . 17001 1 254 . 1 1 47 47 ARG HD2 H 1 2.362 0.006 . 2 . . . . 126 ARG HD2 . 17001 1 255 . 1 1 47 47 ARG HD3 H 1 2.736 0.004 . 2 . . . . 126 ARG HD3 . 17001 1 256 . 1 1 47 47 ARG HE H 1 6.997 0.003 . 1 . . . . 126 ARG HE . 17001 1 257 . 1 1 47 47 ARG HG2 H 1 1.258 0.004 . 2 . . . . 126 ARG HG2 . 17001 1 258 . 1 1 47 47 ARG HG3 H 1 1.285 0.006 . 2 . . . . 126 ARG HG3 . 17001 1 259 . 1 1 48 48 VAL H H 1 9.001 0.004 . 1 . . . . 127 VAL H . 17001 1 260 . 1 1 48 48 VAL HA H 1 3.998 0.003 . 1 . . . . 127 VAL HA . 17001 1 261 . 1 1 48 48 VAL HB H 1 1.921 0.011 . 1 . . . . 127 VAL HB . 17001 1 262 . 1 1 48 48 VAL HG11 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 263 . 1 1 48 48 VAL HG12 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 264 . 1 1 48 48 VAL HG13 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 265 . 1 1 48 48 VAL HG21 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 266 . 1 1 48 48 VAL HG22 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 267 . 1 1 48 48 VAL HG23 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 268 . 1 1 49 49 LEU H H 1 8.361 0.006 . 1 . . . . 128 LEU H . 17001 1 269 . 1 1 49 49 LEU HA H 1 4.322 0.005 . 1 . . . . 128 LEU HA . 17001 1 270 . 1 1 49 49 LEU HB2 H 1 1.607 0.007 . 2 . . . . 128 LEU QB . 17001 1 271 . 1 1 49 49 LEU HB3 H 1 1.607 0.007 . 2 . . . . 128 LEU QB . 17001 1 272 . 1 1 49 49 LEU HD11 H 1 0.740 0.008 . . . . . . 128 LEU QD1 . 17001 1 273 . 1 1 49 49 LEU HD12 H 1 0.740 0.008 . . . . . . 128 LEU QD1 . 17001 1 274 . 1 1 49 49 LEU HD13 H 1 0.740 0.008 . . . . . . 128 LEU QD1 . 17001 1 275 . 1 1 49 49 LEU HD21 H 1 0.556 0.002 . . . . . . 128 LEU QD2 . 17001 1 276 . 1 1 49 49 LEU HD22 H 1 0.556 0.002 . . . . . . 128 LEU QD2 . 17001 1 277 . 1 1 49 49 LEU HD23 H 1 0.556 0.002 . . . . . . 128 LEU QD2 . 17001 1 278 . 1 1 49 49 LEU HG H 1 1.399 0.008 . 1 . . . . 128 LEU HG . 17001 1 279 . 1 1 50 50 SER H H 1 7.864 0.002 . 1 . . . . 129 SER H . 17001 1 280 . 1 1 50 50 SER HA H 1 4.458 0.004 . 1 . . . . 129 SER HA . 17001 1 281 . 1 1 50 50 SER HB2 H 1 3.707 0.002 . 2 . . . . 129 SER HB2 . 17001 1 282 . 1 1 50 50 SER HB3 H 1 3.780 0.004 . 2 . . . . 129 SER HB3 . 17001 1 283 . 1 1 51 51 LEU H H 1 8.354 0.006 . 1 . . . . 130 LEU H . 17001 1 284 . 1 1 51 51 LEU HA H 1 4.202 0.002 . 1 . . . . 130 LEU HA . 17001 1 285 . 1 1 51 51 LEU HB2 H 1 1.554 0.007 . 2 . . . . 130 LEU QB . 17001 1 286 . 1 1 51 51 LEU HB3 H 1 1.554 0.007 . 2 . . . . 130 LEU QB . 17001 1 287 . 1 1 51 51 LEU HD11 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 288 . 1 1 51 51 LEU HD12 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 289 . 1 1 51 51 LEU HD13 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 290 . 1 1 51 51 LEU HD21 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 291 . 1 1 51 51 LEU HD22 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 292 . 1 1 51 51 LEU HD23 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 293 . 1 1 51 51 LEU HG H 1 1.481 0.004 . 1 . . . . 130 LEU HG . 17001 1 294 . 1 1 52 52 ASN H H 1 8.253 0.003 . 1 . . . . 131 ASN H . 17001 1 295 . 1 1 52 52 ASN HA H 1 4.611 0.004 . 1 . . . . 131 ASN HA . 17001 1 296 . 1 1 52 52 ASN HB2 H 1 2.789 0.005 . 2 . . . . 131 ASN HB2 . 17001 1 297 . 1 1 52 52 ASN HB3 H 1 2.669 0.005 . 2 . . . . 131 ASN HB3 . 17001 1 298 . 1 1 52 52 ASN HD21 H 1 6.861 0.001 . 2 . . . . 131 ASN HD21 . 17001 1 299 . 1 1 52 52 ASN HD22 H 1 7.509 0.002 . 2 . . . . 131 ASN HD22 . 17001 1 300 . 1 1 53 53 CYS H H 1 7.908 0.003 . 1 . . . . 132 CYS H . 17001 1 301 . 1 1 53 53 CYS HA H 1 4.469 0.002 . 1 . . . . 132 CYS HA . 17001 1 302 . 1 1 53 53 CYS HB2 H 1 3.057 0.007 . 2 . . . . 132 CYS HB2 . 17001 1 303 . 1 1 53 53 CYS HB3 H 1 3.122 0.010 . 2 . . . . 132 CYS HB3 . 17001 1 stop_ save_