data_26675 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26675 _Entry.Title ; Structural basis for the inhibition of voltage-gated sodium channels with conotoxin-muOxi-GVIIJ ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-30 _Entry.Accession_date 2015-09-30 _Entry.Last_release_date 2016-02-01 _Entry.Original_release_date 2016-02-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Brad Green . R. . . 26675 2 Sandeep Chhabra . . . . 26675 3 Raymond Norton . S. . . 26675 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26675 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 183 26675 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 . . 2016-07-08 2015-09-30 update BMRB 'update entry citation' 26675 1 . . 2016-02-01 2015-09-30 original author 'original release' 26675 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26674 GVIIJ[C24S] 26675 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26675 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26817840 _Citation.Full_citation . _Citation.Title ; Structural basis for the inhibition of voltage-gated sodium channels with conotoxin-muOxi-GVIIJ ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 13 _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 7205 _Citation.Page_last 7220 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brad Green . R. . . 26675 1 2 Joanna Gajewiak . . . . 26675 1 3 Sandeep Chhabra . . . . 26675 1 4 Jack Skalicky . J. . . 26675 1 5 Min-Min Zhang . . . . 26675 1 6 Grzegorz Bulaj . . . . 26675 1 7 Baldomero Olivera . M. . . 26675 1 8 Doju Yoshikami . . . . 26675 1 9 Raymond Norton . S. . . 26675 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26675 _Assembly.ID 1 _Assembly.Name GVIIJ_SSEA _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 GVIIJ_SSEA 1 $GVIIJ_SSEA A . yes native no no . . . 26675 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 26675 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 26675 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 26675 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GVIIJ_SSEA _Entity.Sf_category entity _Entity.Sf_framecode GVIIJ_SSEA _Entity.Entry_ID 26675 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GVIIJ_SSEA _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 ; GWCGDXGATCGKLRLYCCSG FCDCYTKTCKDKSSA ; _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 35 _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 . 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 . 26675 1 2 . TRP . 26675 1 3 . CYS . 26675 1 4 . GLY . 26675 1 5 . ASP . 26675 1 6 . HYP . 26675 1 7 . GLY . 26675 1 8 . ALA . 26675 1 9 . THR . 26675 1 10 . CYS . 26675 1 11 . GLY . 26675 1 12 . LYS . 26675 1 13 . LEU . 26675 1 14 . ARG . 26675 1 15 . LEU . 26675 1 16 . TYR . 26675 1 17 . CYS . 26675 1 18 . CYS . 26675 1 19 . SER . 26675 1 20 . GLY . 26675 1 21 . PHE . 26675 1 22 . CYS . 26675 1 23 . ASP . 26675 1 24 . CYS . 26675 1 25 . TYR . 26675 1 26 . THR . 26675 1 27 . LYS . 26675 1 28 . THR . 26675 1 29 . CYS . 26675 1 30 . LYS . 26675 1 31 . ASP . 26675 1 32 . LYS . 26675 1 33 . SER . 26675 1 34 . SER . 26675 1 35 . ALA . 26675 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 26675 1 . TRP 2 2 26675 1 . CYS 3 3 26675 1 . GLY 4 4 26675 1 . ASP 5 5 26675 1 . HYP 6 6 26675 1 . GLY 7 7 26675 1 . ALA 8 8 26675 1 . THR 9 9 26675 1 . CYS 10 10 26675 1 . GLY 11 11 26675 1 . LYS 12 12 26675 1 . LEU 13 13 26675 1 . ARG 14 14 26675 1 . LEU 15 15 26675 1 . TYR 16 16 26675 1 . CYS 17 17 26675 1 . CYS 18 18 26675 1 . SER 19 19 26675 1 . GLY 20 20 26675 1 . PHE 21 21 26675 1 . CYS 22 22 26675 1 . ASP 23 23 26675 1 . CYS 24 24 26675 1 . TYR 25 25 26675 1 . THR 26 26 26675 1 . LYS 27 27 26675 1 . THR 28 28 26675 1 . CYS 29 29 26675 1 . LYS 30 30 26675 1 . ASP 31 31 26675 1 . LYS 32 32 26675 1 . SER 33 33 26675 1 . SER 34 34 26675 1 . ALA 35 35 26675 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 26675 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $GVIIJ_SSEA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 26675 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 26675 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $GVIIJ_SSEA . 'chemical synthesis' . . . . . . . . . . . . . . . . 26675 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 26675 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _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 HYDROXYPROLINE _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 Corina _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 . _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 26675 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26675 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 26675 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 26675 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 26675 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 26675 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 26675 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 26675 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 26675 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 N N N N . N . . N 0 . . . 1 no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 26675 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 26675 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 26675 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 26675 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 26675 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 26675 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 26675 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 26675 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 26675 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 26675 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 26675 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 26675 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 26675 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 26675 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 26675 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 26675 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 26675 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 26675 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 no N 1 . 26675 HYP 2 . SING N CD no N 2 . 26675 HYP 3 . SING N H no N 3 . 26675 HYP 4 . SING CA C no N 4 . 26675 HYP 5 . SING CA CB no N 5 . 26675 HYP 6 . SING CA HA no N 6 . 26675 HYP 7 . DOUB C O no N 7 . 26675 HYP 8 . SING C OXT no N 8 . 26675 HYP 9 . SING CB CG no N 9 . 26675 HYP 10 . SING CB HB2 no N 10 . 26675 HYP 11 . SING CB HB3 no N 11 . 26675 HYP 12 . SING CG CD no N 12 . 26675 HYP 13 . SING CG OD1 no N 13 . 26675 HYP 14 . SING CG HG no N 14 . 26675 HYP 15 . SING CD HD22 no N 15 . 26675 HYP 16 . SING CD HD23 no N 16 . 26675 HYP 17 . SING OD1 HD1 no N 17 . 26675 HYP 18 . SING OXT HXT no N 18 . 26675 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26675 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GVIIJ_SSEA 'natural abundance' . . 1 $GVIIJ_SSEA . . 0.68 . . mM . . . . 26675 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26675 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26675 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26675 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 26675 1 pH 3.2 . pH 26675 1 pressure 1 . atm 26675 1 temperature 298 . K 26675 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 26675 _Software.ID 1 _Software.Name CcpNmr _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26675 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26675 1 'data analysis' 26675 1 'peak picking' 26675 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 26675 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26675 _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 26675 _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 . 600 . . . 26675 1 2 spectrometer_2 Varian INOVA . 600 . . . 26675 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 26675 _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 . . . . . . . . . . . . . . . . . . . . . 26675 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26675 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 26675 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 26675 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26675 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 26675 _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' . . . 26675 1 2 '2D 1H-1H NOESY' . . . 26675 1 3 '2D 1H-1H COSY' . . . 26675 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 3.767 0.000 . 2 . . . . 1 Gly HA2 . 26675 1 2 . 1 1 1 1 GLY HA3 H 1 3.884 0.000 . 2 . . . . 1 Gly HA3 . 26675 1 3 . 1 1 2 2 TRP H H 1 8.495 0.003 . 1 . . . . 2 Trp H . 26675 1 4 . 1 1 2 2 TRP HA H 1 4.796 0.045 . 1 . . . . 2 Trp HA . 26675 1 5 . 1 1 2 2 TRP HB2 H 1 3.271 0.044 . 2 . . . . 2 Trp HB2 . 26675 1 6 . 1 1 2 2 TRP HB3 H 1 3.291 0.001 . 2 . . . . 2 Trp HB3 . 26675 1 7 . 1 1 2 2 TRP HD1 H 1 7.314 0.005 . 1 . . . . 2 Trp HD1 . 26675 1 8 . 1 1 2 2 TRP HE1 H 1 10.173 0.000 . 1 . . . . 2 Trp HE1 . 26675 1 9 . 1 1 2 2 TRP HE3 H 1 7.555 0.000 . 1 . . . . 2 Trp HE3 . 26675 1 10 . 1 1 2 2 TRP HZ2 H 1 7.508 0.000 . 1 . . . . 2 Trp HZ2 . 26675 1 11 . 1 1 3 3 CYS H H 1 7.734 0.008 . 1 . . . . 3 Cys H . 26675 1 12 . 1 1 3 3 CYS HA H 1 4.546 0.046 . 1 . . . . 3 Cys HA . 26675 1 13 . 1 1 3 3 CYS HB2 H 1 2.403 0.036 . 2 . . . . 3 Cys HB2 . 26675 1 14 . 1 1 3 3 CYS HB3 H 1 2.768 0.057 . 2 . . . . 3 Cys HB3 . 26675 1 15 . 1 1 4 4 GLY H H 1 9.076 0.049 . 1 . . . . 4 Gly H . 26675 1 16 . 1 1 4 4 GLY HA2 H 1 3.582 0.002 . 2 . . . . 4 Gly HA2 . 26675 1 17 . 1 1 4 4 GLY HA3 H 1 4.096 0.001 . 2 . . . . 4 Gly HA3 . 26675 1 18 . 1 1 5 5 ASP H H 1 9.034 0.000 . 1 . . . . 5 Asp H . 26675 1 19 . 1 1 5 5 ASP HA H 1 4.600 0.011 . 1 . . . . 5 Asp HA . 26675 1 20 . 1 1 5 5 ASP HB2 H 1 2.549 0.012 . 2 . . . . 5 Asp HB2 . 26675 1 21 . 1 1 5 5 ASP HB3 H 1 2.825 0.025 . 2 . . . . 5 Asp HB3 . 26675 1 22 . 1 1 6 6 HYP HA H 1 4.114 0.002 . 1 . . . . 6 Hyp HA . 26675 1 23 . 1 1 6 6 HYP HB2 H 1 2.026 0.002 . 2 . . . . 6 Hyp HB2 . 26675 1 24 . 1 1 6 6 HYP HB3 H 1 2.127 0.001 . 2 . . . . 6 Hyp HB3 . 26675 1 25 . 1 1 6 6 HYP HD23 H 1 3.729 0.000 . 1 . . . . 6 Hyp HD23 . 26675 1 26 . 1 1 7 7 GLY H H 1 9.414 0.001 . 1 . . . . 7 Gly H . 26675 1 27 . 1 1 7 7 GLY HA2 H 1 3.593 0.001 . 2 . . . . 7 Gly HA2 . 26675 1 28 . 1 1 7 7 GLY HA3 H 1 4.527 0.000 . 2 . . . . 7 Gly HA3 . 26675 1 29 . 1 1 8 8 ALA H H 1 8.308 0.001 . 1 . . . . 8 Ala H . 26675 1 30 . 1 1 8 8 ALA HA H 1 4.383 0.000 . 1 . . . . 8 Ala HA . 26675 1 31 . 1 1 8 8 ALA HB1 H 1 1.497 0.001 . 1 . . . . 8 Ala HB1 . 26675 1 32 . 1 1 8 8 ALA HB2 H 1 1.497 0.001 . 1 . . . . 8 Ala HB2 . 26675 1 33 . 1 1 8 8 ALA HB3 H 1 1.497 0.001 . 1 . . . . 8 Ala HB3 . 26675 1 34 . 1 1 9 9 THR H H 1 8.449 0.001 . 1 . . . . 9 Thr H . 26675 1 35 . 1 1 9 9 THR HA H 1 4.638 0.057 . 1 . . . . 9 Thr HA . 26675 1 36 . 1 1 9 9 THR HB H 1 3.992 0.061 . 1 . . . . 9 Thr HB . 26675 1 37 . 1 1 9 9 THR HG21 H 1 1.274 0.060 . 1 . . . . 9 Thr HG21 . 26675 1 38 . 1 1 9 9 THR HG22 H 1 1.274 0.060 . 1 . . . . 9 Thr HG22 . 26675 1 39 . 1 1 9 9 THR HG23 H 1 1.274 0.060 . 1 . . . . 9 Thr HG23 . 26675 1 40 . 1 1 10 10 CYS H H 1 8.191 0.001 . 1 . . . . 10 Cys H . 26675 1 41 . 1 1 10 10 CYS HA H 1 4.817 0.003 . 1 . . . . 10 Cys HA . 26675 1 42 . 1 1 10 10 CYS HB2 H 1 3.128 0.001 . 2 . . . . 10 Cys HB2 . 26675 1 43 . 1 1 10 10 CYS HB3 H 1 3.245 0.001 . 2 . . . . 10 Cys HB3 . 26675 1 44 . 1 1 11 11 GLY H H 1 8.416 0.003 . 1 . . . . 11 Gly H . 26675 1 45 . 1 1 11 11 GLY HA2 H 1 3.670 0.010 . 2 . . . . 11 Gly HA2 . 26675 1 46 . 1 1 11 11 GLY HA3 H 1 4.185 0.001 . 2 . . . . 11 Gly HA3 . 26675 1 47 . 1 1 12 12 LYS H H 1 7.947 0.001 . 1 . . . . 12 Lys H . 26675 1 48 . 1 1 12 12 LYS HA H 1 4.286 0.000 . 1 . . . . 12 Lys HA . 26675 1 49 . 1 1 13 13 LEU H H 1 8.497 0.001 . 1 . . . . 13 Leu H . 26675 1 50 . 1 1 13 13 LEU HA H 1 4.158 0.001 . 1 . . . . 13 Leu HA . 26675 1 51 . 1 1 13 13 LEU HB2 H 1 1.755 0.000 . 2 . . . . 13 Leu HB2 . 26675 1 52 . 1 1 13 13 LEU HB3 H 1 1.613 0.000 . 2 . . . . 13 Leu HB3 . 26675 1 53 . 1 1 13 13 LEU HG H 1 1.541 0.000 . 1 . . . . 13 Leu HG . 26675 1 54 . 1 1 13 13 LEU HD21 H 1 0.894 0.005 . 1 . . . . 13 Leu HD21 . 26675 1 55 . 1 1 13 13 LEU HD22 H 1 0.894 0.005 . 1 . . . . 13 Leu HD22 . 26675 1 56 . 1 1 13 13 LEU HD23 H 1 0.894 0.005 . 1 . . . . 13 Leu HD23 . 26675 1 57 . 1 1 14 14 ARG H H 1 8.052 0.001 . 1 . . . . 14 Arg H . 26675 1 58 . 1 1 14 14 ARG HA H 1 4.239 0.001 . 1 . . . . 14 Arg HA . 26675 1 59 . 1 1 14 14 ARG HB2 H 1 1.928 0.002 . 2 . . . . 14 Arg HB2 . 26675 1 60 . 1 1 14 14 ARG HB3 H 1 1.764 0.001 . 2 . . . . 14 Arg HB3 . 26675 1 61 . 1 1 14 14 ARG HG3 H 1 1.476 0.001 . 1 . . . . 14 Arg HG3 . 26675 1 62 . 1 1 14 14 ARG HD2 H 1 3.085 0.001 . 1 . . . . 14 Arg HD2 . 26675 1 63 . 1 1 14 14 ARG HE H 1 7.133 0.001 . 1 . . . . 14 Arg HE . 26675 1 64 . 1 1 15 15 LEU H H 1 7.951 0.002 . 1 . . . . 15 Leu H . 26675 1 65 . 1 1 15 15 LEU HA H 1 4.334 0.000 . 1 . . . . 15 Leu HA . 26675 1 66 . 1 1 15 15 LEU HB2 H 1 1.580 0.000 . 2 . . . . 15 Leu HB2 . 26675 1 67 . 1 1 15 15 LEU HB3 H 1 1.703 0.000 . 2 . . . . 15 Leu HB3 . 26675 1 68 . 1 1 15 15 LEU HD11 H 1 0.766 0.000 . 1 . . . . 15 Leu HD11 . 26675 1 69 . 1 1 15 15 LEU HD12 H 1 0.766 0.000 . 1 . . . . 15 Leu HD12 . 26675 1 70 . 1 1 15 15 LEU HD13 H 1 0.766 0.000 . 1 . . . . 15 Leu HD13 . 26675 1 71 . 1 1 16 16 TYR H H 1 8.297 0.001 . 1 . . . . 16 Tyr H . 26675 1 72 . 1 1 16 16 TYR HA H 1 4.659 0.001 . 1 . . . . 16 Tyr HA . 26675 1 73 . 1 1 16 16 TYR HB2 H 1 3.022 0.001 . 1 . . . . 16 Tyr HB2 . 26675 1 74 . 1 1 16 16 TYR HB3 H 1 3.021 0.001 . 1 . . . . 16 Tyr HB3 . 26675 1 75 . 1 1 16 16 TYR HD1 H 1 7.157 0.002 . 3 . . . . 16 Tyr HD1 . 26675 1 76 . 1 1 16 16 TYR HD2 H 1 7.157 0.002 . 3 . . . . 16 Tyr HD2 . 26675 1 77 . 1 1 16 16 TYR HE1 H 1 6.859 0.009 . 3 . . . . 16 Tyr HE1 . 26675 1 78 . 1 1 16 16 TYR HE2 H 1 6.859 0.009 . 3 . . . . 16 Tyr HE2 . 26675 1 79 . 1 1 17 17 CYS H H 1 9.099 0.002 . 1 . . . . 17 Cys H . 26675 1 80 . 1 1 17 17 CYS HA H 1 4.648 0.078 . 1 . . . . 17 Cys HA . 26675 1 81 . 1 1 17 17 CYS HB2 H 1 2.335 0.048 . 2 . . . . 17 Cys HB2 . 26675 1 82 . 1 1 17 17 CYS HB3 H 1 3.277 0.049 . 2 . . . . 17 Cys HB3 . 26675 1 83 . 1 1 18 18 CYS H H 1 10.110 0.001 . 1 . . . . 18 Cys H . 26675 1 84 . 1 1 18 18 CYS HA H 1 4.278 0.056 . 1 . . . . 18 Cys HA . 26675 1 85 . 1 1 18 18 CYS HB2 H 1 2.678 0.050 . 2 . . . . 18 Cys HB2 . 26675 1 86 . 1 1 18 18 CYS HB3 H 1 3.113 0.044 . 2 . . . . 18 Cys HB3 . 26675 1 87 . 1 1 19 19 SER H H 1 9.221 0.001 . 1 . . . . 19 Ser H . 26675 1 88 . 1 1 19 19 SER HA H 1 4.262 0.000 . 1 . . . . 19 Ser HA . 26675 1 89 . 1 1 19 19 SER HB2 H 1 3.733 0.000 . 2 . . . . 19 Ser HB2 . 26675 1 90 . 1 1 19 19 SER HB3 H 1 4.197 0.066 . 2 . . . . 19 Ser HB3 . 26675 1 91 . 1 1 20 20 GLY H H 1 7.712 0.001 . 1 . . . . 20 Gly H . 26675 1 92 . 1 1 20 20 GLY HA2 H 1 3.766 0.061 . 2 . . . . 20 Gly HA2 . 26675 1 93 . 1 1 20 20 GLY HA3 H 1 4.235 0.049 . 2 . . . . 20 Gly HA3 . 26675 1 94 . 1 1 21 21 PHE H H 1 8.641 0.002 . 1 . . . . 21 Phe H . 26675 1 95 . 1 1 21 21 PHE HA H 1 4.916 0.054 . 1 . . . . 21 Phe HA . 26675 1 96 . 1 1 21 21 PHE HB2 H 1 2.767 0.050 . 2 . . . . 21 Phe HB2 . 26675 1 97 . 1 1 21 21 PHE HB3 H 1 3.147 0.045 . 2 . . . . 21 Phe HB3 . 26675 1 98 . 1 1 21 21 PHE HD1 H 1 7.131 0.001 . 3 . . . . 21 Phe HD1 . 26675 1 99 . 1 1 21 21 PHE HD2 H 1 7.131 0.001 . 3 . . . . 21 Phe HD2 . 26675 1 100 . 1 1 21 21 PHE HE1 H 1 7.346 0.006 . 3 . . . . 21 Phe HE1 . 26675 1 101 . 1 1 21 21 PHE HE2 H 1 7.346 0.006 . 3 . . . . 21 Phe HE2 . 26675 1 102 . 1 1 22 22 CYS H H 1 8.366 0.031 . 1 . . . . 22 Cys H . 26675 1 103 . 1 1 22 22 CYS HA H 1 4.675 0.056 . 1 . . . . 22 Cys HA . 26675 1 104 . 1 1 22 22 CYS HB2 H 1 2.635 0.055 . 2 . . . . 22 Cys HB2 . 26675 1 105 . 1 1 22 22 CYS HB3 H 1 2.957 0.058 . 2 . . . . 22 Cys HB3 . 26675 1 106 . 1 1 23 23 ASP H H 1 8.294 0.001 . 1 . . . . 23 Asp H . 26675 1 107 . 1 1 23 23 ASP HA H 1 4.347 0.000 . 1 . . . . 23 Asp HA . 26675 1 108 . 1 1 23 23 ASP HB2 H 1 2.391 0.002 . 2 . . . . 23 Asp HB2 . 26675 1 109 . 1 1 23 23 ASP HB3 H 1 3.299 0.001 . 2 . . . . 23 Asp HB3 . 26675 1 110 . 1 1 24 24 CYS H H 1 8.840 0.001 . 1 . . . . 24 Cys H . 26675 1 111 . 1 1 24 24 CYS HA H 1 4.258 0.000 . 1 . . . . 24 Cys HA . 26675 1 112 . 1 1 24 24 CYS HB2 H 1 3.080 0.000 . 2 . . . . 24 Cys HB2 . 26675 1 113 . 1 1 24 24 CYS HB3 H 1 3.021 0.000 . 2 . . . . 24 Cys HB3 . 26675 1 114 . 1 1 25 25 TYR H H 1 8.406 0.000 . 1 . . . . 25 Tyr H . 26675 1 115 . 1 1 25 25 TYR HA H 1 4.394 0.001 . 1 . . . . 25 Tyr HA . 26675 1 116 . 1 1 25 25 TYR HB2 H 1 3.279 0.001 . 2 . . . . 25 Tyr HB2 . 26675 1 117 . 1 1 25 25 TYR HB3 H 1 3.230 0.001 . 2 . . . . 25 Tyr HB3 . 26675 1 118 . 1 1 25 25 TYR HD1 H 1 7.304 0.001 . 3 . . . . 25 Tyr HD1 . 26675 1 119 . 1 1 25 25 TYR HD2 H 1 7.304 0.001 . 3 . . . . 25 Tyr HD2 . 26675 1 120 . 1 1 25 25 TYR HE1 H 1 6.890 0.004 . 3 . . . . 25 Tyr HE1 . 26675 1 121 . 1 1 25 25 TYR HE2 H 1 6.890 0.004 . 3 . . . . 25 Tyr HE2 . 26675 1 122 . 1 1 26 26 THR H H 1 7.599 0.057 . 1 . . . . 26 Thr H . 26675 1 123 . 1 1 26 26 THR HA H 1 4.238 0.000 . 1 . . . . 26 Thr HA . 26675 1 124 . 1 1 26 26 THR HB H 1 4.357 0.001 . 1 . . . . 26 Thr HB . 26675 1 125 . 1 1 26 26 THR HG21 H 1 1.242 0.002 . 1 . . . . 26 Thr HG21 . 26675 1 126 . 1 1 26 26 THR HG22 H 1 1.242 0.002 . 1 . . . . 26 Thr HG22 . 26675 1 127 . 1 1 26 26 THR HG23 H 1 1.242 0.002 . 1 . . . . 26 Thr HG23 . 26675 1 128 . 1 1 27 27 LYS H H 1 8.416 0.001 . 1 . . . . 27 Lys H . 26675 1 129 . 1 1 27 27 LYS HA H 1 3.666 0.049 . 1 . . . . 27 Lys HA . 26675 1 130 . 1 1 27 27 LYS HB2 H 1 2.048 0.059 . 2 . . . . 27 Lys HB2 . 26675 1 131 . 1 1 27 27 LYS HB3 H 1 2.182 0.067 . 2 . . . . 27 Lys HB3 . 26675 1 132 . 1 1 27 27 LYS HG2 H 1 1.351 0.002 . 2 . . . . 27 Lys HG2 . 26675 1 133 . 1 1 27 27 LYS HG3 H 1 1.350 0.001 . 2 . . . . 27 Lys HG3 . 26675 1 134 . 1 1 27 27 LYS HD2 H 1 1.566 0.071 . 2 . . . . 27 Lys HD2 . 26675 1 135 . 1 1 27 27 LYS HD3 H 1 1.630 0.059 . 2 . . . . 27 Lys HD3 . 26675 1 136 . 1 1 27 27 LYS HE2 H 1 3.036 0.000 . 1 . . . . 27 Lys HE2 . 26675 1 137 . 1 1 27 27 LYS HE3 H 1 3.036 0.000 . 1 . . . . 27 Lys HE3 . 26675 1 138 . 1 1 27 27 LYS HZ1 H 1 7.532 0.000 . 1 . . . . 27 Lys HZ1 . 26675 1 139 . 1 1 27 27 LYS HZ2 H 1 7.532 0.000 . 1 . . . . 27 Lys HZ2 . 26675 1 140 . 1 1 27 27 LYS HZ3 H 1 7.532 0.000 . 1 . . . . 27 Lys HZ3 . 26675 1 141 . 1 1 28 28 THR H H 1 7.210 0.003 . 1 . . . . 28 Thr H . 26675 1 142 . 1 1 28 28 THR HA H 1 5.285 0.000 . 1 . . . . 28 Thr HA . 26675 1 143 . 1 1 28 28 THR HB H 1 3.711 0.000 . 1 . . . . 28 Thr HB . 26675 1 144 . 1 1 28 28 THR HG21 H 1 1.033 0.001 . 1 . . . . 28 Thr HG21 . 26675 1 145 . 1 1 28 28 THR HG22 H 1 1.033 0.001 . 1 . . . . 28 Thr HG22 . 26675 1 146 . 1 1 28 28 THR HG23 H 1 1.033 0.001 . 1 . . . . 28 Thr HG23 . 26675 1 147 . 1 1 29 29 CYS H H 1 9.006 0.007 . 1 . . . . 29 Cys H . 26675 1 148 . 1 1 29 29 CYS HA H 1 5.045 0.002 . 1 . . . . 29 Cys HA . 26675 1 149 . 1 1 29 29 CYS HB2 H 1 2.881 0.003 . 2 . . . . 29 Cys HB2 . 26675 1 150 . 1 1 29 29 CYS HB3 H 1 3.312 0.002 . 2 . . . . 29 Cys HB3 . 26675 1 151 . 1 1 30 30 LYS H H 1 8.669 0.002 . 1 . . . . 30 Lys H . 26675 1 152 . 1 1 30 30 LYS HA H 1 4.825 0.000 . 1 . . . . 30 Lys HA . 26675 1 153 . 1 1 30 30 LYS HB2 H 1 1.635 0.000 . 2 . . . . 30 Lys HB2 . 26675 1 154 . 1 1 30 30 LYS HB3 H 1 1.946 0.002 . 2 . . . . 30 Lys HB3 . 26675 1 155 . 1 1 30 30 LYS HG2 H 1 1.496 0.000 . 1 . . . . 30 Lys HG2 . 26675 1 156 . 1 1 30 30 LYS HG3 H 1 1.496 0.000 . 1 . . . . 30 Lys HG3 . 26675 1 157 . 1 1 30 30 LYS HD2 H 1 1.751 0.001 . 2 . . . . 30 Lys HD2 . 26675 1 158 . 1 1 30 30 LYS HD3 H 1 1.751 0.000 . 2 . . . . 30 Lys HD3 . 26675 1 159 . 1 1 30 30 LYS HE2 H 1 2.987 0.002 . 1 . . . . 30 Lys HE2 . 26675 1 160 . 1 1 30 30 LYS HE3 H 1 2.987 0.002 . 1 . . . . 30 Lys HE3 . 26675 1 161 . 1 1 30 30 LYS HZ1 H 1 7.605 0.000 . 1 . . . . 30 Lys HZ1 . 26675 1 162 . 1 1 30 30 LYS HZ2 H 1 7.605 0.000 . 1 . . . . 30 Lys HZ2 . 26675 1 163 . 1 1 30 30 LYS HZ3 H 1 7.605 0.000 . 1 . . . . 30 Lys HZ3 . 26675 1 164 . 1 1 31 31 ASP H H 1 8.763 0.002 . 1 . . . . 31 Asp H . 26675 1 165 . 1 1 31 31 ASP HA H 1 4.737 0.068 . 1 . . . . 31 Asp HA . 26675 1 166 . 1 1 31 31 ASP HB2 H 1 2.685 0.013 . 2 . . . . 31 Asp HB2 . 26675 1 167 . 1 1 31 31 ASP HB3 H 1 2.818 0.017 . 2 . . . . 31 Asp HB3 . 26675 1 168 . 1 1 32 32 LYS H H 1 8.503 0.001 . 1 . . . . 32 Lys H . 26675 1 169 . 1 1 32 32 LYS HA H 1 4.066 0.000 . 1 . . . . 32 Lys HA . 26675 1 170 . 1 1 32 32 LYS HG3 H 1 1.288 0.000 . 1 . . . . 32 Lys HG3 . 26675 1 171 . 1 1 33 33 SER H H 1 8.266 0.001 . 1 . . . . 33 Ser H . 26675 1 172 . 1 1 33 33 SER HA H 1 4.327 0.001 . 1 . . . . 33 Ser HA . 26675 1 173 . 1 1 33 33 SER HB2 H 1 3.776 0.001 . 2 . . . . 33 Ser HB2 . 26675 1 174 . 1 1 33 33 SER HB3 H 1 3.829 0.002 . 2 . . . . 33 Ser HB3 . 26675 1 175 . 1 1 34 34 SER H H 1 8.204 0.001 . 1 . . . . 34 Ser H . 26675 1 176 . 1 1 34 34 SER HA H 1 4.472 0.001 . 1 . . . . 34 Ser HA . 26675 1 177 . 1 1 34 34 SER HB2 H 1 3.903 0.000 . 1 . . . . 34 Ser HB2 . 26675 1 178 . 1 1 34 34 SER HB3 H 1 3.903 0.000 . 1 . . . . 34 Ser HB3 . 26675 1 179 . 1 1 35 35 ALA H H 1 8.076 0.001 . 1 . . . . 35 Ala H . 26675 1 180 . 1 1 35 35 ALA HA H 1 4.225 0.000 . 1 . . . . 35 Ala HA . 26675 1 181 . 1 1 35 35 ALA HB1 H 1 1.344 0.000 . 1 . . . . 35 Ala HB1 . 26675 1 182 . 1 1 35 35 ALA HB2 H 1 1.344 0.000 . 1 . . . . 35 Ala HB2 . 26675 1 183 . 1 1 35 35 ALA HB3 H 1 1.344 0.000 . 1 . . . . 35 Ala HB3 . 26675 1 stop_ save_