data_15174 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15174 _Entry.Title ; 1H, alpha-13C Chemical Shift Assignments for [L-Phe44]iota-RXIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-03-15 _Entry.Accession_date 2007-03-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Olga Buczek . . . 15174 2 Daxiu Wei . . . 15174 3 Jeffrey Babon . J. . 15174 4 Xiaodong Yang . . . 15174 5 Brain Fiedler . . . 15174 6 Doju Yoshikami . . . 15174 7 Baldomero Olivera . M. . 15174 8 Grzegorz Bulaj . . . 15174 9 Raymond Norton . S. . 15174 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15174 coupling_constants 1 15174 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 15174 '1H chemical shifts' 274 15174 'coupling constants' 33 15174 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 . . 2010-04-21 2007-03-15 update BMRB 'update atoms of HYP' 15174 1 . . 2007-10-24 2007-03-15 original author 'original release' 15174 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15175 [D-Phe44]iota-RXIA 15174 PDB 2P4L 'BMRB Entry Tracking System' 15174 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15174 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17696362 _Citation.Full_citation . _Citation.Title 'Structure and sodium channel activity of an excitatory I1-superfamily conotoxin.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 35 _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 9929 _Citation.Page_last 9940 _Citation.Year 2007 _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 Olga Buczek . . . 15174 1 2 Daxiu Wei . . . 15174 1 3 Jeffrey Babon . J. . 15174 1 4 Xiaodong Yang . . . 15174 1 5 Brain Fiedler . . . 15174 1 6 P. Chen . . . 15174 1 7 Doju Yoshikami . . . 15174 1 8 Baldomero Olivera . M. . 15174 1 9 Grzegorz Bulaj . . . 15174 1 10 Raymond Norton . S. . 15174 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15174 _Assembly.ID 1 _Assembly.Name '[L-Phe44]iota-RXIA (r11a)' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 iota-RXIA 1 $(L-Phe44)iota-RXIA_(r11a) A . yes denatured no no . . . 15174 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 iota-RXIA 1 CYS 5 5 SG . 1 iota-RXIA 1 CYS 19 19 SG iota-RXIA . 5 cys SG iota-RXIA . 19 cys SG 15174 1 2 disulphide 1 . 1 iota-RXIA 1 CYS 12 12 SG . 1 iota-RXIA 1 CYS 22 22 SG iota-RXIA . 12 cys SG iota-RXIA . 22 cys SG 15174 1 3 disulphide 1 . 1 iota-RXIA 1 CYS 18 18 SG . 1 iota-RXIA 1 CYS 27 27 SG iota-RXIA . 18 cys SG iota-RXIA . 27 cys SG 15174 1 4 disulphide 1 . 1 iota-RXIA 1 CYS 21 21 SG . 1 iota-RXIA 1 CYS 38 38 SG iota-RXIA . 21 cys SG iota-RXIA . 38 cys SG 15174 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_(L-Phe44)iota-RXIA_(r11a) _Entity.Sf_category entity _Entity.Sf_framecode (L-Phe44)iota-RXIA_(r11a) _Entity.Entry_ID 15174 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name [L-Phe44]iota-RXIA_(r11a) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GXSFCKADEKXCEYHADCCN CCLSGICAXSTNWILPGCST SSFFKI ; _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 15175 . [D-Phe44]iota-RXIA . . . . . 100.00 46 100.00 100.00 1.31e-20 . . . . 15174 1 2 no PDB 2JRY . "Structure And Sodium Channel Activity Of An Excitatory I1- Superfamily Conotoxin" . . . . . 100.00 46 97.83 97.83 1.44e-19 . . . . 15174 1 3 no PDB 2JTU . "Nmr Structure Of Iota-Rxia(38)" . . . . . 82.61 38 100.00 100.00 4.67e-15 . . . . 15174 1 4 no PDB 2P4L . "Structure And Sodium Channel Activity Of An Excitatory I1- Superfamily Conotoxin" . . . . . 100.00 46 100.00 100.00 1.31e-20 . . . . 15174 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 . GLY . 15174 1 2 . HYP . 15174 1 3 . SER . 15174 1 4 . PHE . 15174 1 5 . CYS . 15174 1 6 . LYS . 15174 1 7 . ALA . 15174 1 8 . ASP . 15174 1 9 . GLU . 15174 1 10 . LYS . 15174 1 11 . HYP . 15174 1 12 . CYS . 15174 1 13 . GLU . 15174 1 14 . TYR . 15174 1 15 . HIS . 15174 1 16 . ALA . 15174 1 17 . ASP . 15174 1 18 . CYS . 15174 1 19 . CYS . 15174 1 20 . ASN . 15174 1 21 . CYS . 15174 1 22 . CYS . 15174 1 23 . LEU . 15174 1 24 . SER . 15174 1 25 . GLY . 15174 1 26 . ILE . 15174 1 27 . CYS . 15174 1 28 . ALA . 15174 1 29 . HYP . 15174 1 30 . SER . 15174 1 31 . THR . 15174 1 32 . ASN . 15174 1 33 . TRP . 15174 1 34 . ILE . 15174 1 35 . LEU . 15174 1 36 . PRO . 15174 1 37 . GLY . 15174 1 38 . CYS . 15174 1 39 . SER . 15174 1 40 . THR . 15174 1 41 . SER . 15174 1 42 . SER . 15174 1 43 . PHE . 15174 1 44 . PHE . 15174 1 45 . LYS . 15174 1 46 . ILE . 15174 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 15174 1 . HYP 2 2 15174 1 . SER 3 3 15174 1 . PHE 4 4 15174 1 . CYS 5 5 15174 1 . LYS 6 6 15174 1 . ALA 7 7 15174 1 . ASP 8 8 15174 1 . GLU 9 9 15174 1 . LYS 10 10 15174 1 . HYP 11 11 15174 1 . CYS 12 12 15174 1 . GLU 13 13 15174 1 . TYR 14 14 15174 1 . HIS 15 15 15174 1 . ALA 16 16 15174 1 . ASP 17 17 15174 1 . CYS 18 18 15174 1 . CYS 19 19 15174 1 . ASN 20 20 15174 1 . CYS 21 21 15174 1 . CYS 22 22 15174 1 . LEU 23 23 15174 1 . SER 24 24 15174 1 . GLY 25 25 15174 1 . ILE 26 26 15174 1 . CYS 27 27 15174 1 . ALA 28 28 15174 1 . HYP 29 29 15174 1 . SER 30 30 15174 1 . THR 31 31 15174 1 . ASN 32 32 15174 1 . TRP 33 33 15174 1 . ILE 34 34 15174 1 . LEU 35 35 15174 1 . PRO 36 36 15174 1 . GLY 37 37 15174 1 . CYS 38 38 15174 1 . SER 39 39 15174 1 . THR 40 40 15174 1 . SER 41 41 15174 1 . SER 42 42 15174 1 . PHE 43 43 15174 1 . PHE 44 44 15174 1 . LYS 45 45 15174 1 . ILE 46 46 15174 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 15174 _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 $(L-Phe44)iota-RXIA_(r11a) . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15174 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 15174 _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 $(L-Phe44)iota-RXIA_(r11a) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15174 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 15174 _Chem_comp.ID HYP _Chem_comp.Provenance . _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:36:58 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15174 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15174 HYP InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H InChI InChI 1.02b 15174 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 15174 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 15174 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 15174 HYP PMMYEEVYMWASQN-FJFIVYRMDE InChIKey InChI 1.02b 15174 HYP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15174 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 15174 HYP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . . . . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 . . 15174 HYP CA . CA . . C . . S 0 . . . . . . . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 . . 15174 HYP CB . CB . . C . . N 0 . . . . . . . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 . . 15174 HYP CD . CD . . C . . N 0 . . . . . . . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 . . 15174 HYP CG . CG . . C . . R 0 . . . . . . . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 . . 15174 HYP H . H . . H . . N 0 . . . . . . . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 . . 15174 HYP HA . HA . . H . . N 0 . . . . . . . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 . . 15174 HYP HB2 . HB2 . . H . . N 0 . . . . . . . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 . . 15174 HYP HB3 . HB3 . . H . . N 0 . . . . . . . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 . . 15174 HYP HD1 . HD1 . . H . . N 0 . . . . . . . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 . . 15174 HYP HD22 . HD22 . . H . . N 0 . . . . . . . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 . . 15174 HYP HD23 . HD23 . . H . . N 0 . . . . . . . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 . . 15174 HYP HG . HG . . H . . N 0 . . . . . . . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 . . 15174 HYP HXT . HXT . . H . . N 0 . . . . . . . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 . . 15174 HYP N . N . . N . . N 0 . . . . . . . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 . . 15174 HYP O . O . . O . . N 0 . . . . . . . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 . . 15174 HYP OD1 . OD1 . . O . . N 0 . . . . . . . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 . . 15174 HYP OXT . OXT . . O . . N 0 . . . . . . . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 . . 15174 HYP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA . . . . 15174 HYP 2 . SING N CD . . . . 15174 HYP 3 . SING N H . . . . 15174 HYP 4 . SING CA C . . . . 15174 HYP 5 . SING CA CB . . . . 15174 HYP 6 . SING CA HA . . . . 15174 HYP 7 . DOUB C O . . . . 15174 HYP 8 . SING C OXT . . . . 15174 HYP 9 . SING CB CG . . . . 15174 HYP 10 . SING CB HB2 . . . . 15174 HYP 11 . SING CB HB3 . . . . 15174 HYP 12 . SING CG CD . . . . 15174 HYP 13 . SING CG OD1 . . . . 15174 HYP 14 . SING CG HG . . . . 15174 HYP 15 . SING CD HD22 . . . . 15174 HYP 16 . SING CD HD23 . . . . 15174 HYP 17 . SING OD1 HD1 . . . . 15174 HYP 18 . SING OXT HXT . . . . 15174 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_(L-Phe44)iota-RXIA_(r11a)sample _Sample.Sf_category sample _Sample.Sf_framecode (L-Phe44)iota-RXIA_(r11a)sample _Sample.Entry_ID 15174 _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 '[L-Phe44]iota-RXIA (r11a)' 'natural abundance' . . 1 $(L-Phe44)iota-RXIA_(r11a) . . 1.1 . . mM . . . . 15174 1 2 H2O . . . . . . . 95 . . % . . . . 15174 1 3 D2O . . . . . . . 5 . . % . . . . 15174 1 stop_ save_ ####################### # Sample conditions # ####################### save_(L-Phe44)iota-RXIA _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode (L-Phe44)iota-RXIA _Sample_condition_list.Entry_ID 15174 _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 5.9 . pH 15174 1 pressure 1 . atm 15174 1 temperature 298 . K 15174 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15174 _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.' . . 15174 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15174 1 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 15174 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15174 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 15174 _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 DRX . 600 . . . 15174 1 2 spectrometer-2 Bruker Avance . 800 . . . 15174 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 15174 _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 NOESY' no . . . . . . . . . . 1 $(L-Phe44)iota-RXIA_(r11a)sample isotropic . . 1 $(L-Phe44)iota-RXIA . . . . . . . . . . . . . . . . . . . . . 15174 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $(L-Phe44)iota-RXIA_(r11a)sample isotropic . . 1 $(L-Phe44)iota-RXIA . . . . . . . . . . . . . . . . . . . . . 15174 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $(L-Phe44)iota-RXIA_(r11a)sample isotropic . . 1 $(L-Phe44)iota-RXIA . . . . . . . . . . . . . . . . . . . . . 15174 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $(L-Phe44)iota-RXIA_(r11a)sample isotropic . . 1 $(L-Phe44)iota-RXIA . . . . . . . . . . . . . . . . . . . . . 15174 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 15174 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 C alpha-carbon . . . . ppm 0 internal indirect 1.0 . . . . . . . . . 15174 1 H 1 H protons . . . . ppm 0 internal indirect 1.0 . . . . . . . . . 15174 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_chemical-shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical-shift _Assigned_chem_shift_list.Entry_ID 15174 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $(L-Phe44)iota-RXIA _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' . . . 15174 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 GLY HA2 H 1 3.93 0.02 . 2 . . . . 1 GLY HA2 . 15174 1 2 . 1 1 1 1 GLY HA3 H 1 4.02 0.02 . 2 . . . . 1 GLY HA3 . 15174 1 3 . 1 1 1 1 GLY CA C 13 43.5 0.02 . 1 . . . . 1 GLY CA . 15174 1 4 . 1 1 2 2 HYP HA H 1 4.5 0.02 . 1 . . . . 2 HYP HA . 15174 1 5 . 1 1 2 2 HYP HB2 H 1 1.99 0.02 . 2 . . . . 2 HYP HB2 . 15174 1 6 . 1 1 2 2 HYP HB3 H 1 2.04 0.02 . 2 . . . . 2 HYP HB3 . 15174 1 7 . 1 1 2 2 HYP CA C 13 60.8 0.02 . 1 . . . . 2 HYP CA . 15174 1 8 . 1 1 3 3 SER H H 1 8.56 0.02 . 1 . . . . 3 SER H . 15174 1 9 . 1 1 3 3 SER HA H 1 4.39 0.02 . 1 . . . . 3 SER HA . 15174 1 10 . 1 1 3 3 SER HB2 H 1 3.8 0.02 . 1 . . . . 3 SER HB2 . 15174 1 11 . 1 1 3 3 SER HB3 H 1 3.8 0.02 . 1 . . . . 3 SER HB3 . 15174 1 12 . 1 1 3 3 SER CA C 13 58.7 0.02 . 1 . . . . 3 SER CA . 15174 1 13 . 1 1 4 4 PHE H H 1 8.22 0.02 . 1 . . . . 4 PHE H . 15174 1 14 . 1 1 4 4 PHE HA H 1 4.73 0.02 . 1 . . . . 4 PHE HA . 15174 1 15 . 1 1 4 4 PHE HB2 H 1 3.02 0.02 . 2 . . . . 4 PHE HB2 . 15174 1 16 . 1 1 4 4 PHE HB3 H 1 3.17 0.02 . 2 . . . . 4 PHE HB3 . 15174 1 17 . 1 1 4 4 PHE HD1 H 1 7.36 0.02 . 1 . . . . 4 PHE HD1 . 15174 1 18 . 1 1 4 4 PHE HD2 H 1 7.36 0.02 . 1 . . . . 4 PHE HD2 . 15174 1 19 . 1 1 4 4 PHE HE1 H 1 7.26 0.02 . 1 . . . . 4 PHE HE1 . 15174 1 20 . 1 1 4 4 PHE HE2 H 1 7.26 0.02 . 1 . . . . 4 PHE HE2 . 15174 1 21 . 1 1 4 4 PHE CA C 13 57.5 0.02 . 1 . . . . 4 PHE CA . 15174 1 22 . 1 1 5 5 CYS H H 1 7.99 0.02 . 1 . . . . 5 CYS H . 15174 1 23 . 1 1 5 5 CYS HA H 1 4.51 0.02 . 1 . . . . 5 CYS HA . 15174 1 24 . 1 1 5 5 CYS HB2 H 1 2.8 0.02 . 2 . . . . 5 CYS HB2 . 15174 1 25 . 1 1 5 5 CYS HB3 H 1 3.04 0.02 . 2 . . . . 5 CYS HB3 . 15174 1 26 . 1 1 5 5 CYS CA C 13 54.3 0.02 . 1 . . . . 5 CYS CA . 15174 1 27 . 1 1 6 6 LYS H H 1 8.74 0.02 . 1 . . . . 6 LYS H . 15174 1 28 . 1 1 6 6 LYS HA H 1 4.34 0.02 . 1 . . . . 6 LYS HA . 15174 1 29 . 1 1 6 6 LYS HB2 H 1 1.75 0.02 . 2 . . . . 6 LYS HB2 . 15174 1 30 . 1 1 6 6 LYS HB3 H 1 2.16 0.02 . 2 . . . . 6 LYS HB3 . 15174 1 31 . 1 1 6 6 LYS HG2 H 1 1.48 0.02 . 2 . . . . 6 LYS HG2 . 15174 1 32 . 1 1 6 6 LYS HG3 H 1 1.58 0.02 . 2 . . . . 6 LYS HG3 . 15174 1 33 . 1 1 6 6 LYS HD2 H 1 1.6 0.02 . 1 . . . . 6 LYS HD2 . 15174 1 34 . 1 1 6 6 LYS HD3 H 1 1.6 0.02 . 1 . . . . 6 LYS HD3 . 15174 1 35 . 1 1 6 6 LYS HE2 H 1 3.07 0.02 . 1 . . . . 6 LYS HE2 . 15174 1 36 . 1 1 6 6 LYS HE3 H 1 3.07 0.02 . 1 . . . . 6 LYS HE3 . 15174 1 37 . 1 1 6 6 LYS CA C 13 57.4 0.02 . 1 . . . . 6 LYS CA . 15174 1 38 . 1 1 7 7 ALA H H 1 8.42 0.02 . 1 . . . . 7 ALA H . 15174 1 39 . 1 1 7 7 ALA HA H 1 4.09 0.02 . 1 . . . . 7 ALA HA . 15174 1 40 . 1 1 7 7 ALA HB1 H 1 1.44 0.02 . 1 . . . . 7 ALA HB . 15174 1 41 . 1 1 7 7 ALA HB2 H 1 1.44 0.02 . 1 . . . . 7 ALA HB . 15174 1 42 . 1 1 7 7 ALA HB3 H 1 1.44 0.02 . 1 . . . . 7 ALA HB . 15174 1 43 . 1 1 7 7 ALA CA C 13 51.4 0.02 . 1 . . . . 7 ALA CA . 15174 1 44 . 1 1 8 8 ASP H H 1 8.17 0.02 . 1 . . . . 8 ASP H . 15174 1 45 . 1 1 8 8 ASP HA H 1 4.1 0.02 . 1 . . . . 8 ASP HA . 15174 1 46 . 1 1 8 8 ASP HB2 H 1 2.55 0.02 . 2 . . . . 8 ASP HB2 . 15174 1 47 . 1 1 8 8 ASP HB3 H 1 2.74 0.02 . 2 . . . . 8 ASP HB3 . 15174 1 48 . 1 1 8 8 ASP CA C 13 51.4 0.02 . 1 . . . . 8 ASP CA . 15174 1 49 . 1 1 9 9 GLU H H 1 9.21 0.02 . 1 . . . . 9 GLU H . 15174 1 50 . 1 1 9 9 GLU HA H 1 3.8 0.02 . 1 . . . . 9 GLU HA . 15174 1 51 . 1 1 9 9 GLU HB2 H 1 2.23 0.02 . 2 . . . . 9 GLU HB2 . 15174 1 52 . 1 1 9 9 GLU HB3 H 1 2.29 0.02 . 2 . . . . 9 GLU HB3 . 15174 1 53 . 1 1 9 9 GLU HG2 H 1 2.6 0.02 . 1 . . . . 9 GLU HG2 . 15174 1 54 . 1 1 9 9 GLU HG3 H 1 2.6 0.02 . 1 . . . . 9 GLU HG3 . 15174 1 55 . 1 1 9 9 GLU CA C 13 58.2 0.02 . 1 . . . . 9 GLU CA . 15174 1 56 . 1 1 10 10 LYS H H 1 7.5 0.02 . 1 . . . . 10 LYS H . 15174 1 57 . 1 1 10 10 LYS HA H 1 4.7 0.02 . 1 . . . . 10 LYS HA . 15174 1 58 . 1 1 10 10 LYS HB2 H 1 1.76 0.02 . 2 . . . . 10 LYS HB2 . 15174 1 59 . 1 1 10 10 LYS HB3 H 1 2.04 0.02 . 2 . . . . 10 LYS HB3 . 15174 1 60 . 1 1 10 10 LYS HG2 H 1 1.48 0.02 . 2 . . . . 10 LYS HG2 . 15174 1 61 . 1 1 10 10 LYS HG3 H 1 1.57 0.02 . 2 . . . . 10 LYS HG3 . 15174 1 62 . 1 1 10 10 LYS HD2 H 1 1.69 0.02 . 1 . . . . 10 LYS HD2 . 15174 1 63 . 1 1 10 10 LYS HD3 H 1 1.69 0.02 . 1 . . . . 10 LYS HD3 . 15174 1 64 . 1 1 10 10 LYS HE2 H 1 3.04 0.02 . 1 . . . . 10 LYS HE2 . 15174 1 65 . 1 1 10 10 LYS HE3 H 1 3.04 0.02 . 1 . . . . 10 LYS HE3 . 15174 1 66 . 1 1 10 10 LYS CA C 13 53.7 0.02 . 1 . . . . 10 LYS CA . 15174 1 67 . 1 1 11 11 HYP HA H 1 4.62 0.02 . 1 . . . . 11 HYP HA . 15174 1 68 . 1 1 11 11 HYP HB2 H 1 2 0.02 . 2 . . . . 11 HYP HB2 . 15174 1 69 . 1 1 11 11 HYP HB3 H 1 2.39 0.02 . 2 . . . . 11 HYP HB3 . 15174 1 70 . 1 1 11 11 HYP HG H 1 5.18 0.02 . 1 . . . . 11 HYP HG . 15174 1 71 . 1 1 11 11 HYP HD22 H 1 3.8 0.02 . 2 . . . . 11 HYP HD2 . 15174 1 72 . 1 1 11 11 HYP HD23 H 1 3.9 0.02 . 2 . . . . 11 HYP HD3 . 15174 1 73 . 1 1 11 11 HYP CA C 13 61.1 0.02 . 1 . . . . 11 HYP CA . 15174 1 74 . 1 1 12 12 CYS H H 1 8.29 0.02 . 1 . . . . 12 CYS H . 15174 1 75 . 1 1 12 12 CYS HA H 1 4.81 0.02 . 1 . . . . 12 CYS HA . 15174 1 76 . 1 1 12 12 CYS HB2 H 1 3.1 0.02 . 2 . . . . 12 CYS HB2 . 15174 1 77 . 1 1 12 12 CYS HB3 H 1 3.17 0.02 . 2 . . . . 12 CYS HB3 . 15174 1 78 . 1 1 12 12 CYS CA C 13 54.4 0.02 . 1 . . . . 12 CYS CA . 15174 1 79 . 1 1 13 13 GLU H H 1 8.79 0.02 . 1 . . . . 13 GLU H . 15174 1 80 . 1 1 13 13 GLU HA H 1 4.16 0.02 . 1 . . . . 13 GLU HA . 15174 1 81 . 1 1 13 13 GLU HB2 H 1 1.44 0.02 . 2 . . . . 13 GLU HB2 . 15174 1 82 . 1 1 13 13 GLU HB3 H 1 1.63 0.02 . 2 . . . . 13 GLU HB3 . 15174 1 83 . 1 1 13 13 GLU HG2 H 1 1.77 0.02 . 2 . . . . 13 GLU HG2 . 15174 1 84 . 1 1 13 13 GLU HG3 H 1 1.95 0.02 . 2 . . . . 13 GLU HG3 . 15174 1 85 . 1 1 13 13 GLU CA C 13 57.1 0.02 . 1 . . . . 13 GLU CA . 15174 1 86 . 1 1 14 14 TYR H H 1 7.91 0.02 . 1 . . . . 14 TYR H . 15174 1 87 . 1 1 14 14 TYR HA H 1 4.82 0.02 . 1 . . . . 14 TYR HA . 15174 1 88 . 1 1 14 14 TYR HB2 H 1 2.55 0.02 . 2 . . . . 14 TYR HB2 . 15174 1 89 . 1 1 14 14 TYR HB3 H 1 3.39 0.02 . 2 . . . . 14 TYR HB3 . 15174 1 90 . 1 1 14 14 TYR HD1 H 1 6.81 0.02 . 1 . . . . 14 TYR HD1 . 15174 1 91 . 1 1 14 14 TYR HD2 H 1 6.81 0.02 . 1 . . . . 14 TYR HD2 . 15174 1 92 . 1 1 14 14 TYR HE1 H 1 7.21 0.02 . 1 . . . . 14 TYR HE1 . 15174 1 93 . 1 1 14 14 TYR HE2 H 1 7.21 0.02 . 1 . . . . 14 TYR HE2 . 15174 1 94 . 1 1 14 14 TYR CA C 13 55.5 0.02 . 1 . . . . 14 TYR CA . 15174 1 95 . 1 1 15 15 HIS H H 1 8.5 0.02 . 1 . . . . 15 HIS H . 15174 1 96 . 1 1 15 15 HIS HA H 1 4.51 0.02 . 1 . . . . 15 HIS HA . 15174 1 97 . 1 1 15 15 HIS HB2 H 1 3.07 0.02 . 1 . . . . 15 HIS HB2 . 15174 1 98 . 1 1 15 15 HIS HB3 H 1 3.07 0.02 . 1 . . . . 15 HIS HB3 . 15174 1 99 . 1 1 15 15 HIS HD1 H 1 7.13 0.02 . 1 . . . . 15 HIS HD1 . 15174 1 100 . 1 1 15 15 HIS HE2 H 1 7.78 0.02 . 1 . . . . 15 HIS HE2 . 15174 1 101 . 1 1 15 15 HIS CA C 13 57.1 0.02 . 1 . . . . 15 HIS CA . 15174 1 102 . 1 1 16 16 ALA H H 1 8.32 0.02 . 1 . . . . 16 ALA H . 15174 1 103 . 1 1 16 16 ALA HA H 1 4.24 0.02 . 1 . . . . 16 ALA HA . 15174 1 104 . 1 1 16 16 ALA HB1 H 1 1.45 0.02 . 1 . . . . 16 ALA HB . 15174 1 105 . 1 1 16 16 ALA HB2 H 1 1.45 0.02 . 1 . . . . 16 ALA HB . 15174 1 106 . 1 1 16 16 ALA HB3 H 1 1.45 0.02 . 1 . . . . 16 ALA HB . 15174 1 107 . 1 1 16 16 ALA CA C 13 54.1 0.02 . 1 . . . . 16 ALA CA . 15174 1 108 . 1 1 17 17 ASP H H 1 7.88 0.02 . 1 . . . . 17 ASP H . 15174 1 109 . 1 1 17 17 ASP HA H 1 4.45 0.02 . 1 . . . . 17 ASP HA . 15174 1 110 . 1 1 17 17 ASP HB2 H 1 2.7 0.02 . 2 . . . . 17 ASP HB2 . 15174 1 111 . 1 1 17 17 ASP HB3 H 1 3.2 0.02 . 2 . . . . 17 ASP HB3 . 15174 1 112 . 1 1 17 17 ASP CA C 13 55.2 0.02 . 1 . . . . 17 ASP CA . 15174 1 113 . 1 1 18 18 CYS H H 1 8.08 0.02 . 1 . . . . 18 CYS H . 15174 1 114 . 1 1 18 18 CYS HA H 1 4.92 0.02 . 1 . . . . 18 CYS HA . 15174 1 115 . 1 1 18 18 CYS HB2 H 1 2.56 0.02 . 2 . . . . 18 CYS HB2 . 15174 1 116 . 1 1 18 18 CYS HB3 H 1 3.16 0.02 . 2 . . . . 18 CYS HB3 . 15174 1 117 . 1 1 18 18 CYS CA C 13 54 0.02 . 1 . . . . 18 CYS CA . 15174 1 118 . 1 1 19 19 CYS H H 1 9.21 0.02 . 1 . . . . 19 CYS H . 15174 1 119 . 1 1 19 19 CYS HA H 1 4.51 0.02 . 1 . . . . 19 CYS HA . 15174 1 120 . 1 1 19 19 CYS HB2 H 1 2.59 0.02 . 2 . . . . 19 CYS HB2 . 15174 1 121 . 1 1 19 19 CYS HB3 H 1 3.14 0.02 . 2 . . . . 19 CYS HB3 . 15174 1 122 . 1 1 19 19 CYS CA C 13 54.3 0.02 . 1 . . . . 19 CYS CA . 15174 1 123 . 1 1 20 20 ASN H H 1 8.58 0.02 . 1 . . . . 20 ASN H . 15174 1 124 . 1 1 20 20 ASN HA H 1 5.03 0.02 . 1 . . . . 20 ASN HA . 15174 1 125 . 1 1 20 20 ASN HB2 H 1 2.42 0.02 . 2 . . . . 20 ASN HB2 . 15174 1 126 . 1 1 20 20 ASN HB3 H 1 2.78 0.02 . 2 . . . . 20 ASN HB3 . 15174 1 127 . 1 1 20 20 ASN HD21 H 1 6.76 0.02 . 1 . . . . 20 ASN HD21 . 15174 1 128 . 1 1 20 20 ASN HD22 H 1 9.13 0.02 . 1 . . . . 20 ASN HD22 . 15174 1 129 . 1 1 20 20 ASN CA C 13 53.2 0.02 . 1 . . . . 20 ASN CA . 15174 1 130 . 1 1 21 21 CYS H H 1 8.12 0.02 . 1 . . . . 21 CYS H . 15174 1 131 . 1 1 21 21 CYS HA H 1 5.25 0.02 . 1 . . . . 21 CYS HA . 15174 1 132 . 1 1 21 21 CYS HB2 H 1 2.65 0.02 . 2 . . . . 21 CYS HB2 . 15174 1 133 . 1 1 21 21 CYS HB3 H 1 3.09 0.02 . 2 . . . . 21 CYS HB3 . 15174 1 134 . 1 1 21 21 CYS CA C 13 53 0.02 . 1 . . . . 21 CYS CA . 15174 1 135 . 1 1 22 22 CYS H H 1 12.1 0.02 . 1 . . . . 22 CYS H . 15174 1 136 . 1 1 22 22 CYS HA H 1 5.08 0.02 . 1 . . . . 22 CYS HA . 15174 1 137 . 1 1 22 22 CYS HB2 H 1 2.56 0.02 . 2 . . . . 22 CYS HB2 . 15174 1 138 . 1 1 22 22 CYS HB3 H 1 2.79 0.02 . 2 . . . . 22 CYS HB3 . 15174 1 139 . 1 1 22 22 CYS CA C 13 55.8 0.02 . 1 . . . . 22 CYS CA . 15174 1 140 . 1 1 23 23 LEU H H 1 8.75 0.02 . 1 . . . . 23 LEU H . 15174 1 141 . 1 1 23 23 LEU HA H 1 4.71 0.02 . 1 . . . . 23 LEU HA . 15174 1 142 . 1 1 23 23 LEU HB2 H 1 1.54 0.02 . 2 . . . . 23 LEU HB2 . 15174 1 143 . 1 1 23 23 LEU HB3 H 1 1.62 0.02 . 2 . . . . 23 LEU HB3 . 15174 1 144 . 1 1 23 23 LEU HG H 1 1.48 0.02 . 1 . . . . 23 LEU HG . 15174 1 145 . 1 1 23 23 LEU HD11 H 1 0.82 0.02 . 2 . . . . 23 LEU HD1 . 15174 1 146 . 1 1 23 23 LEU HD12 H 1 0.82 0.02 . 2 . . . . 23 LEU HD1 . 15174 1 147 . 1 1 23 23 LEU HD13 H 1 0.82 0.02 . 2 . . . . 23 LEU HD1 . 15174 1 148 . 1 1 23 23 LEU HD21 H 1 1.07 0.02 . 2 . . . . 23 LEU HD2 . 15174 1 149 . 1 1 23 23 LEU HD22 H 1 1.07 0.02 . 2 . . . . 23 LEU HD2 . 15174 1 150 . 1 1 23 23 LEU HD23 H 1 1.07 0.02 . 2 . . . . 23 LEU HD2 . 15174 1 151 . 1 1 23 23 LEU CA C 13 57.5 0.02 . 1 . . . . 23 LEU CA . 15174 1 152 . 1 1 24 24 SER H H 1 8.92 0.02 . 1 . . . . 24 SER H . 15174 1 153 . 1 1 24 24 SER HA H 1 3.88 0.02 . 1 . . . . 24 SER HA . 15174 1 154 . 1 1 24 24 SER HB2 H 1 3.83 0.02 . 2 . . . . 24 SER HB2 . 15174 1 155 . 1 1 24 24 SER HB3 H 1 4.09 0.02 . 2 . . . . 24 SER HB3 . 15174 1 156 . 1 1 24 24 SER CA C 13 58.3 0.02 . 1 . . . . 24 SER CA . 15174 1 157 . 1 1 25 25 GLY H H 1 7.61 0.02 . 1 . . . . 25 GLY H . 15174 1 158 . 1 1 25 25 GLY HA2 H 1 3.8 0.02 . 2 . . . . 25 GLY HA2 . 15174 1 159 . 1 1 25 25 GLY HA3 H 1 4.09 0.02 . 2 . . . . 25 GLY HA3 . 15174 1 160 . 1 1 25 25 GLY CA C 13 45.7 0.02 . 1 . . . . 25 GLY CA . 15174 1 161 . 1 1 26 26 ILE H H 1 7.53 0.02 . 1 . . . . 26 ILE H . 15174 1 162 . 1 1 26 26 ILE HA H 1 4.72 0.02 . 1 . . . . 26 ILE HA . 15174 1 163 . 1 1 26 26 ILE HB H 1 1.62 0.02 . 1 . . . . 26 ILE HB . 15174 1 164 . 1 1 26 26 ILE HG12 H 1 1.08 0.02 . 2 . . . . 26 ILE HG12 . 15174 1 165 . 1 1 26 26 ILE HG13 H 1 1.37 0.02 . 2 . . . . 26 ILE HG13 . 15174 1 166 . 1 1 26 26 ILE HG21 H 1 0.81 0.02 . 1 . . . . 26 ILE HG2 . 15174 1 167 . 1 1 26 26 ILE HG22 H 1 0.81 0.02 . 1 . . . . 26 ILE HG2 . 15174 1 168 . 1 1 26 26 ILE HG23 H 1 0.81 0.02 . 1 . . . . 26 ILE HG2 . 15174 1 169 . 1 1 26 26 ILE HD11 H 1 0.75 0.02 . 1 . . . . 26 ILE HD1 . 15174 1 170 . 1 1 26 26 ILE HD12 H 1 0.75 0.02 . 1 . . . . 26 ILE HD1 . 15174 1 171 . 1 1 26 26 ILE HD13 H 1 0.75 0.02 . 1 . . . . 26 ILE HD1 . 15174 1 172 . 1 1 26 26 ILE CA C 13 59.3 0.02 . 1 . . . . 26 ILE CA . 15174 1 173 . 1 1 27 27 CYS H H 1 9 0.02 . 1 . . . . 27 CYS H . 15174 1 174 . 1 1 27 27 CYS HA H 1 5.64 0.02 . 1 . . . . 27 CYS HA . 15174 1 175 . 1 1 27 27 CYS HB2 H 1 3.02 0.02 . 2 . . . . 27 CYS HB2 . 15174 1 176 . 1 1 27 27 CYS HB3 H 1 3.72 0.02 . 2 . . . . 27 CYS HB3 . 15174 1 177 . 1 1 27 27 CYS CA C 13 54.1 0.02 . 1 . . . . 27 CYS CA . 15174 1 178 . 1 1 28 28 ALA H H 1 10.34 0.02 . 1 . . . . 28 ALA H . 15174 1 179 . 1 1 28 28 ALA HA H 1 4.63 0.02 . 1 . . . . 28 ALA HA . 15174 1 180 . 1 1 28 28 ALA HB1 H 1 1.38 0.02 . 1 . . . . 28 ALA HB . 15174 1 181 . 1 1 28 28 ALA HB2 H 1 1.38 0.02 . 1 . . . . 28 ALA HB . 15174 1 182 . 1 1 28 28 ALA HB3 H 1 1.38 0.02 . 1 . . . . 28 ALA HB . 15174 1 183 . 1 1 28 28 ALA CA C 13 51.8 0.02 . 1 . . . . 28 ALA CA . 15174 1 184 . 1 1 29 29 HYP HA H 1 4.54 0.02 . 1 . . . . 29 HYP HA . 15174 1 185 . 1 1 29 29 HYP HB2 H 1 1.82 0.02 . 2 . . . . 29 HYP HB2 . 15174 1 186 . 1 1 29 29 HYP HB3 H 1 2.32 0.02 . 2 . . . . 29 HYP HB3 . 15174 1 187 . 1 1 29 29 HYP HG H 1 4.5 0.02 . 1 . . . . 29 HYP HG . 15174 1 188 . 1 1 29 29 HYP HD22 H 1 3.66 0.02 . 2 . . . . 29 HYP HD2 . 15174 1 189 . 1 1 29 29 HYP HD23 H 1 3.8 0.02 . 2 . . . . 29 HYP HD3 . 15174 1 190 . 1 1 29 29 HYP CA C 13 61.9 0.02 . 1 . . . . 29 HYP CA . 15174 1 191 . 1 1 30 30 SER H H 1 8.58 0.02 . 1 . . . . 30 SER H . 15174 1 192 . 1 1 30 30 SER HA H 1 4.28 0.02 . 1 . . . . 30 SER HA . 15174 1 193 . 1 1 30 30 SER HB2 H 1 3.76 0.02 . 2 . . . . 30 SER HB2 . 15174 1 194 . 1 1 30 30 SER HB3 H 1 3.98 0.02 . 2 . . . . 30 SER HB3 . 15174 1 195 . 1 1 30 30 SER CA C 13 58.4 0.02 . 1 . . . . 30 SER CA . 15174 1 196 . 1 1 31 31 THR H H 1 7.98 0.02 . 1 . . . . 31 THR H . 15174 1 197 . 1 1 31 31 THR HA H 1 4.23 0.02 . 1 . . . . 31 THR HA . 15174 1 198 . 1 1 31 31 THR HB H 1 4.23 0.02 . 1 . . . . 31 THR HB . 15174 1 199 . 1 1 31 31 THR HG21 H 1 1.16 0.02 . 1 . . . . 31 THR HG2 . 15174 1 200 . 1 1 31 31 THR HG22 H 1 1.16 0.02 . 1 . . . . 31 THR HG2 . 15174 1 201 . 1 1 31 31 THR HG23 H 1 1.16 0.02 . 1 . . . . 31 THR HG2 . 15174 1 202 . 1 1 31 31 THR CA C 13 62.3 0.02 . 1 . . . . 31 THR CA . 15174 1 203 . 1 1 32 32 ASN H H 1 8.26 0.02 . 1 . . . . 32 ASN H . 15174 1 204 . 1 1 32 32 ASN HA H 1 4.58 0.02 . 1 . . . . 32 ASN HA . 15174 1 205 . 1 1 32 32 ASN HB2 H 1 2.59 0.02 . 2 . . . . 32 ASN HB2 . 15174 1 206 . 1 1 32 32 ASN HB3 H 1 2.78 0.02 . 2 . . . . 32 ASN HB3 . 15174 1 207 . 1 1 32 32 ASN HD21 H 1 6.76 0.02 . 1 . . . . 32 ASN HD21 . 15174 1 208 . 1 1 32 32 ASN HD22 H 1 7.4 0.02 . 1 . . . . 32 ASN HD22 . 15174 1 209 . 1 1 32 32 ASN CA C 13 53.6 0.02 . 1 . . . . 32 ASN CA . 15174 1 210 . 1 1 33 33 TRP H H 1 7.9 0.02 . 1 . . . . 33 TRP H . 15174 1 211 . 1 1 33 33 TRP HA H 1 4.65 0.02 . 1 . . . . 33 TRP HA . 15174 1 212 . 1 1 33 33 TRP HB2 H 1 3.26 0.02 . 1 . . . . 33 TRP HB2 . 15174 1 213 . 1 1 33 33 TRP HB3 H 1 3.26 0.02 . 1 . . . . 33 TRP HB3 . 15174 1 214 . 1 1 33 33 TRP HD1 H 1 7.23 0.02 . 1 . . . . 33 TRP HD1 . 15174 1 215 . 1 1 33 33 TRP HE1 H 1 10.07 0.02 . 1 . . . . 33 TRP HE1 . 15174 1 216 . 1 1 33 33 TRP HZ2 H 1 7.48 0.02 . 4 . . . . 33 TRP HZ2 . 15174 1 217 . 1 1 33 33 TRP HZ3 H 1 7.62 0.02 . 4 . . . . 33 TRP HZ3 . 15174 1 218 . 1 1 33 33 TRP HH2 H 1 7.15 0.02 . 1 . . . . 33 TRP HH2 . 15174 1 219 . 1 1 33 33 TRP CA C 13 57.7 0.02 . 1 . . . . 33 TRP CA . 15174 1 220 . 1 1 34 34 ILE H H 1 7.64 0.02 . 1 . . . . 34 ILE H . 15174 1 221 . 1 1 34 34 ILE HA H 1 3.98 0.02 . 1 . . . . 34 ILE HA . 15174 1 222 . 1 1 34 34 ILE HB H 1 1.7 0.02 . 1 . . . . 34 ILE HB . 15174 1 223 . 1 1 34 34 ILE HG12 H 1 0.73 0.02 . 2 . . . . 34 ILE HG12 . 15174 1 224 . 1 1 34 34 ILE HG13 H 1 0.93 0.02 . 2 . . . . 34 ILE HG13 . 15174 1 225 . 1 1 34 34 ILE HG21 H 1 1.48 0.02 . 1 . . . . 34 ILE HG2 . 15174 1 226 . 1 1 34 34 ILE HG22 H 1 1.48 0.02 . 1 . . . . 34 ILE HG2 . 15174 1 227 . 1 1 34 34 ILE HG23 H 1 1.48 0.02 . 1 . . . . 34 ILE HG2 . 15174 1 228 . 1 1 34 34 ILE HD11 H 1 1.16 0.02 . 1 . . . . 34 ILE HD1 . 15174 1 229 . 1 1 34 34 ILE HD12 H 1 1.16 0.02 . 1 . . . . 34 ILE HD1 . 15174 1 230 . 1 1 34 34 ILE HD13 H 1 1.16 0.02 . 1 . . . . 34 ILE HD1 . 15174 1 231 . 1 1 34 34 ILE CA C 13 62.2 0.02 . 1 . . . . 34 ILE CA . 15174 1 232 . 1 1 35 35 LEU H H 1 7.58 0.02 . 1 . . . . 35 LEU H . 15174 1 233 . 1 1 35 35 LEU HA H 1 4.68 0.02 . 1 . . . . 35 LEU HA . 15174 1 234 . 1 1 35 35 LEU HB2 H 1 1.48 0.02 . 1 . . . . 35 LEU HB2 . 15174 1 235 . 1 1 35 35 LEU HB3 H 1 1.48 0.02 . 1 . . . . 35 LEU HB3 . 15174 1 236 . 1 1 35 35 LEU HD11 H 1 0.88 0.02 . 2 . . . . 35 LEU HD1 . 15174 1 237 . 1 1 35 35 LEU HD12 H 1 0.88 0.02 . 2 . . . . 35 LEU HD1 . 15174 1 238 . 1 1 35 35 LEU HD13 H 1 0.88 0.02 . 2 . . . . 35 LEU HD1 . 15174 1 239 . 1 1 35 35 LEU HD21 H 1 0.88 0.02 . 2 . . . . 35 LEU HD2 . 15174 1 240 . 1 1 35 35 LEU HD22 H 1 0.88 0.02 . 2 . . . . 35 LEU HD2 . 15174 1 241 . 1 1 35 35 LEU HD23 H 1 0.88 0.02 . 2 . . . . 35 LEU HD2 . 15174 1 242 . 1 1 35 35 LEU CA C 13 52.6 0.02 . 1 . . . . 35 LEU CA . 15174 1 243 . 1 1 36 36 PRO HA H 1 4.41 0.02 . 1 . . . . 36 PRO HA . 15174 1 244 . 1 1 36 36 PRO HB2 H 1 1.91 0.02 . 2 . . . . 36 PRO HB2 . 15174 1 245 . 1 1 36 36 PRO HB3 H 1 2.28 0.02 . 2 . . . . 36 PRO HB3 . 15174 1 246 . 1 1 36 36 PRO HG2 H 1 2.02 0.02 . 1 . . . . 36 PRO HG2 . 15174 1 247 . 1 1 36 36 PRO HG3 H 1 2.02 0.02 . 1 . . . . 36 PRO HG3 . 15174 1 248 . 1 1 36 36 PRO HD2 H 1 3.63 0.02 . 2 . . . . 36 PRO HD2 . 15174 1 249 . 1 1 36 36 PRO HD3 H 1 3.77 0.02 . 2 . . . . 36 PRO HD3 . 15174 1 250 . 1 1 36 36 PRO CA C 13 63.7 0.02 . 1 . . . . 36 PRO CA . 15174 1 251 . 1 1 37 37 GLY H H 1 8.4 0.02 . 1 . . . . 37 GLY H . 15174 1 252 . 1 1 37 37 GLY HA2 H 1 3.84 0.02 . 2 . . . . 37 GLY HA2 . 15174 1 253 . 1 1 37 37 GLY HA3 H 1 4.15 0.02 . 2 . . . . 37 GLY HA3 . 15174 1 254 . 1 1 37 37 GLY CA C 13 45.5 0.02 . 1 . . . . 37 GLY CA . 15174 1 255 . 1 1 38 38 CYS H H 1 8.31 0.02 . 1 . . . . 38 CYS H . 15174 1 256 . 1 1 38 38 CYS HA H 1 4.47 0.02 . 1 . . . . 38 CYS HA . 15174 1 257 . 1 1 38 38 CYS HB2 H 1 2.07 0.02 . 2 . . . . 38 CYS HB2 . 15174 1 258 . 1 1 38 38 CYS HB3 H 1 2.29 0.02 . 2 . . . . 38 CYS HB3 . 15174 1 259 . 1 1 39 39 SER H H 1 8.47 0.02 . 1 . . . . 39 SER H . 15174 1 260 . 1 1 39 39 SER HA H 1 4.29 0.02 . 1 . . . . 39 SER HA . 15174 1 261 . 1 1 39 39 SER HB2 H 1 3.75 0.02 . 2 . . . . 39 SER HB2 . 15174 1 262 . 1 1 39 39 SER HB3 H 1 3.96 0.02 . 2 . . . . 39 SER HB3 . 15174 1 263 . 1 1 40 40 THR H H 1 8.15 0.02 . 1 . . . . 40 THR H . 15174 1 264 . 1 1 40 40 THR HA H 1 4.4 0.02 . 1 . . . . 40 THR HA . 15174 1 265 . 1 1 40 40 THR HB H 1 4.34 0.02 . 1 . . . . 40 THR HB . 15174 1 266 . 1 1 40 40 THR HG21 H 1 1.24 0.02 . 1 . . . . 40 THR HG2 . 15174 1 267 . 1 1 40 40 THR HG22 H 1 1.24 0.02 . 1 . . . . 40 THR HG2 . 15174 1 268 . 1 1 40 40 THR HG23 H 1 1.24 0.02 . 1 . . . . 40 THR HG2 . 15174 1 269 . 1 1 40 40 THR CA C 13 62.1 0.02 . 1 . . . . 40 THR CA . 15174 1 270 . 1 1 41 41 SER H H 1 8.24 0.02 . 1 . . . . 41 SER H . 15174 1 271 . 1 1 41 41 SER HA H 1 4.43 0.02 . 1 . . . . 41 SER HA . 15174 1 272 . 1 1 41 41 SER HB2 H 1 3.83 0.02 . 2 . . . . 41 SER HB2 . 15174 1 273 . 1 1 41 41 SER HB3 H 1 3.89 0.02 . 2 . . . . 41 SER HB3 . 15174 1 274 . 1 1 41 41 SER CA C 13 58.6 0.02 . 1 . . . . 41 SER CA . 15174 1 275 . 1 1 42 42 SER H H 1 8.26 0.02 . 1 . . . . 42 SER H . 15174 1 276 . 1 1 42 42 SER HA H 1 4.4 0.02 . 1 . . . . 42 SER HA . 15174 1 277 . 1 1 42 42 SER HB2 H 1 3.75 0.02 . 1 . . . . 42 SER HB2 . 15174 1 278 . 1 1 42 42 SER HB3 H 1 3.75 0.02 . 1 . . . . 42 SER HB3 . 15174 1 279 . 1 1 42 42 SER CA C 13 59.2 0.02 . 1 . . . . 42 SER CA . 15174 1 280 . 1 1 43 43 PHE H H 1 8.08 0.02 . 1 . . . . 43 PHE H . 15174 1 281 . 1 1 43 43 PHE HA H 1 4.52 0.02 . 1 . . . . 43 PHE HA . 15174 1 282 . 1 1 43 43 PHE HB2 H 1 2.91 0.02 . 2 . . . . 43 PHE HB2 . 15174 1 283 . 1 1 43 43 PHE HB3 H 1 2.98 0.02 . 2 . . . . 43 PHE HB3 . 15174 1 284 . 1 1 43 43 PHE HD1 H 1 7.13 0.02 . 1 . . . . 43 PHE HD1 . 15174 1 285 . 1 1 43 43 PHE HD2 H 1 7.13 0.02 . 1 . . . . 43 PHE HD2 . 15174 1 286 . 1 1 43 43 PHE HE1 H 1 7.3 0.02 . 1 . . . . 43 PHE HE1 . 15174 1 287 . 1 1 43 43 PHE HE2 H 1 7.3 0.02 . 1 . . . . 43 PHE HE2 . 15174 1 288 . 1 1 43 43 PHE CA C 13 58.1 0.02 . 1 . . . . 43 PHE CA . 15174 1 289 . 1 1 44 44 PHE H H 1 7.95 0.02 . 1 . . . . 44 PHE H . 15174 1 290 . 1 1 44 44 PHE HA H 1 4.56 0.02 . 1 . . . . 44 PHE HA . 15174 1 291 . 1 1 44 44 PHE HB2 H 1 2.94 0.02 . 2 . . . . 44 PHE HB2 . 15174 1 292 . 1 1 44 44 PHE HB3 H 1 3.07 0.02 . 2 . . . . 44 PHE HB3 . 15174 1 293 . 1 1 44 44 PHE HD1 H 1 7.2 0.02 . 1 . . . . 44 PHE HD1 . 15174 1 294 . 1 1 44 44 PHE HD2 H 1 7.2 0.02 . 1 . . . . 44 PHE HD2 . 15174 1 295 . 1 1 44 44 PHE HE1 H 1 7.33 0.02 . 1 . . . . 44 PHE HE1 . 15174 1 296 . 1 1 44 44 PHE HE2 H 1 7.33 0.02 . 1 . . . . 44 PHE HE2 . 15174 1 297 . 1 1 44 44 PHE CA C 13 57.7 0.02 . 1 . . . . 44 PHE CA . 15174 1 298 . 1 1 45 45 LYS H H 1 8.04 0.02 . 1 . . . . 45 LYS H . 15174 1 299 . 1 1 45 45 LYS HA H 1 4.28 0.02 . 1 . . . . 45 LYS HA . 15174 1 300 . 1 1 45 45 LYS HB2 H 1 1.66 0.02 . 2 . . . . 45 LYS HB2 . 15174 1 301 . 1 1 45 45 LYS HB3 H 1 1.77 0.02 . 2 . . . . 45 LYS HB3 . 15174 1 302 . 1 1 45 45 LYS HG2 H 1 1.35 0.02 . 1 . . . . 45 LYS HG2 . 15174 1 303 . 1 1 45 45 LYS HG3 H 1 1.35 0.02 . 1 . . . . 45 LYS HG3 . 15174 1 304 . 1 1 45 45 LYS HE2 H 1 2.97 0.02 . 1 . . . . 45 LYS HE2 . 15174 1 305 . 1 1 45 45 LYS HE3 H 1 2.97 0.02 . 1 . . . . 45 LYS HE3 . 15174 1 306 . 1 1 45 45 LYS CA C 13 56.4 0.02 . 1 . . . . 45 LYS CA . 15174 1 307 . 1 1 46 46 ILE H H 1 7.73 0.02 . 1 . . . . 46 ILE H . 15174 1 308 . 1 1 46 46 ILE HA H 1 4.03 0.02 . 1 . . . . 46 ILE HA . 15174 1 309 . 1 1 46 46 ILE HB H 1 1.79 0.02 . 1 . . . . 46 ILE HB . 15174 1 310 . 1 1 46 46 ILE HG12 H 1 1.14 0.02 . 2 . . . . 46 ILE HG12 . 15174 1 311 . 1 1 46 46 ILE HG13 H 1 1.44 0.02 . 2 . . . . 46 ILE HG13 . 15174 1 312 . 1 1 46 46 ILE HG21 H 1 0.89 0.02 . 1 . . . . 46 ILE HG2 . 15174 1 313 . 1 1 46 46 ILE HG22 H 1 0.89 0.02 . 1 . . . . 46 ILE HG2 . 15174 1 314 . 1 1 46 46 ILE HG23 H 1 0.89 0.02 . 1 . . . . 46 ILE HG2 . 15174 1 315 . 1 1 46 46 ILE HD11 H 1 0.88 0.02 . 1 . . . . 46 ILE HD1 . 15174 1 316 . 1 1 46 46 ILE HD12 H 1 0.88 0.02 . 1 . . . . 46 ILE HD1 . 15174 1 317 . 1 1 46 46 ILE HD13 H 1 0.88 0.02 . 1 . . . . 46 ILE HD1 . 15174 1 318 . 1 1 46 46 ILE CA C 13 63.2 0.02 . 1 . . . . 46 ILE CA . 15174 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list _Coupling_constant_list.Entry_ID 15174 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $(L-Phe44)iota-RXIA _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '2D DQF-COSY' . . . 15174 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 SER H H 1 . . 1 1 3 3 SER HA H 1 . 7.9 . . 0.1 . . . 3 SER H . 3 SER HA . 15174 1 2 3JHNHA . 1 1 4 4 PHE H H 1 . . 1 1 4 4 PHE HA H 1 . 7.5 . . 0.1 . . . 4 PHE H . 4 PHE HA . 15174 1 3 3JHNHA . 1 1 5 5 CYS H H 1 . . 1 1 5 5 CYS HA H 1 . 6.8 . . 0.1 . . . 5 CYS H . 5 CYS HA . 15174 1 4 3JHNHA . 1 1 6 6 LYS H H 1 . . 1 1 6 6 LYS HA H 1 . 6.1 . . 0.1 . . . 6 LYS H . 6 LYS HA . 15174 1 5 3JHNHA . 1 1 7 7 ALA H H 1 . . 1 1 7 7 ALA HA H 1 . 7.1 . . 0.1 . . . 7 ALA H . 7 ALA HA . 15174 1 6 3JHNHA . 1 1 8 8 ASP H H 1 . . 1 1 8 8 ASP HA H 1 . 7.6 . . 0.1 . . . 8 ASP H . 8 ASP HA . 15174 1 7 3JHNHA . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS HA H 1 . 6.7 . . 0.1 . . . 10 LYS H . 10 LYS HA . 15174 1 8 3JHNHA . 1 1 12 12 CYS H H 1 . . 1 1 12 12 CYS HA H 1 . 7.5 . . 0.1 . . . 12 CYS H . 12 CYS HA . 15174 1 9 3JHNHA . 1 1 13 13 GLU H H 1 . . 1 1 13 13 GLU HA H 1 . 7.9 . . 0.1 . . . 13 GLU H . 13 GLU HA . 15174 1 10 3JHNHA . 1 1 14 14 TYR H H 1 . . 1 1 14 14 TYR HA H 1 . 7.8 . . 0.1 . . . 14 TYR H . 14 TYR HA . 15174 1 11 3JHNHA . 1 1 16 16 ALA H H 1 . . 1 1 16 16 ALA HA H 1 . 7.9 . . 0.1 . . . 16 ALA H . 16 ALA HA . 15174 1 12 3JHNHA . 1 1 17 17 ASP H H 1 . . 1 1 17 17 ASP HA H 1 . 7.7 . . 0.1 . . . 17 ASP H . 17 ASP HA . 15174 1 13 3JHNHA . 1 1 18 18 CYS H H 1 . . 1 1 18 18 CYS HA H 1 . 9.6 . . 0.1 . . . 18 CYS H . 18 CYS HA . 15174 1 14 3JHNHA . 1 1 19 19 CYS H H 1 . . 1 1 19 19 CYS HA H 1 . 7.3 . . 0.1 . . . 19 CYS H . 19 CYS HA . 15174 1 15 3JHNHA . 1 1 20 20 ASN H H 1 . . 1 1 20 20 ASN HA H 1 . 10.6 . . 0.1 . . . 20 ASN H . 20 ASN HA . 15174 1 16 3JHNHA . 1 1 21 21 CYS H H 1 . . 1 1 21 21 CYS HA H 1 . 9.5 . . 0.1 . . . 21 CYS H . 21 CYS HA . 15174 1 17 3JHNHA . 1 1 23 23 LEU H H 1 . . 1 1 23 23 LEU HA H 1 . 10.4 . . 0.1 . . . 23 LEU H . 23 LEU HA . 15174 1 18 3JHNHA . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER HA H 1 . 8.7 . . 0.1 . . . 24 SER H . 24 SER HA . 15174 1 19 3JHNHA . 1 1 26 26 ILE H H 1 . . 1 1 26 26 ILE HA H 1 . 7.8 . . 0.1 . . . 26 ILE H . 26 ILE HA . 15174 1 20 3JHNHA . 1 1 28 28 ALA H H 1 . . 1 1 28 28 ALA HA H 1 . 10.2 . . 0.1 . . . 28 ALA H . 28 ALA HA . 15174 1 21 3JHNHA . 1 1 30 30 SER H H 1 . . 1 1 30 30 SER HA H 1 . 7.6 . . 0.1 . . . 30 SER H . 30 SER HA . 15174 1 22 3JHNHA . 1 1 31 31 THR H H 1 . . 1 1 31 31 THR HA H 1 . 8.8 . . 0.1 . . . 31 THR H . 31 THR HA . 15174 1 23 3JHNHA . 1 1 32 32 ASN H H 1 . . 1 1 32 32 ASN HA H 1 . 9.0 . . 0.1 . . . 32 ASN H . 32 ASN HA . 15174 1 24 3JHNHA . 1 1 33 33 TRP H H 1 . . 1 1 33 33 TRP HA H 1 . 8.7 . . 0.1 . . . 33 TRP H . 33 TRP HA . 15174 1 25 3JHNHA . 1 1 34 34 ILE H H 1 . . 1 1 34 34 ILE HA H 1 . 7.9 . . 0.1 . . . 34 ILE H . 34 ILE HA . 15174 1 26 3JHNHA . 1 1 35 35 LEU H H 1 . . 1 1 35 35 LEU HA H 1 . 7.7 . . 0.1 . . . 35 LEU H . 35 LEU HA . 15174 1 27 3JHNHA . 1 1 38 38 CYS H H 1 . . 1 1 38 38 CYS HA H 1 . 6.4 . . 0.1 . . . 38 CYS H . 38 CYS HA . 15174 1 28 3JHNHA . 1 1 40 40 THR H H 1 . . 1 1 40 40 THR HA H 1 . 7.0 . . 0.1 . . . 40 THR H . 40 THR HA . 15174 1 29 3JHNHA . 1 1 41 41 SER H H 1 . . 1 1 41 41 SER HA H 1 . 7.8 . . 0.1 . . . 41 SER H . 41 SER HA . 15174 1 30 3JHNHA . 1 1 42 42 SER H H 1 . . 1 1 42 42 SER HA H 1 . 7.3 . . 0.1 . . . 42 SER H . 42 SER HA . 15174 1 31 3JHNHA . 1 1 44 44 PHE H H 1 . . 1 1 44 44 PHE HA H 1 . 7.3 . . 0.1 . . . 44 PHE H . 44 PHE HA . 15174 1 32 3JHNHA . 1 1 45 45 LYS H H 1 . . 1 1 45 45 LYS HA H 1 . 6.7 . . 0.1 . . . 45 LYS H . 45 LYS HA . 15174 1 33 3JHNHA . 1 1 46 46 ILE H H 1 . . 1 1 46 46 ILE HA H 1 . 7.8 . . 0.1 . . . 46 ILE H . 46 ILE HA . 15174 1 stop_ save_