data_16784 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16784 _Entry.Title ; solution structure of conotoxin mr3c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-22 _Entry.Accession_date 2010-03-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jia Xu . . . 16784 2 Weihong Du . . . 16784 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16784 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 91 16784 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 3 . . 2010-07-28 2010-03-22 update BMRB 'update entry citation' 16784 2 . . 2010-06-03 2010-03-22 update BMRB 'edit assembly name' 16784 1 . . 2010-05-03 2010-03-22 original author 'original release' 16784 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16785 conotoxin_cis-mr3c 16784 BMRB 16786 cis-conomarphin 16784 PDB 2JQC 'A L-amino acid mutant of a D-amino acid containing conopeptide' 16784 PDB 2YYF 'A D-amino acid containing conopeptide, marmophine, from Conus marmoreus' 16784 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16784 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20428585 _Citation.Full_citation . _Citation.Title 'Stereochemistry of 4-hydroxyproline affects the conformation of conopeptides.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb.)' _Citation.Journal_name_full 'Chemical communications (Cambridge, England)' _Citation.Journal_volume 46 _Citation.Journal_issue 30 _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 5467 _Citation.Page_last 5469 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jia Xu . . . 16784 1 2 Yanli Wang . . . 16784 1 3 Bingbing Zhang . . . 16784 1 4 Baohuai Wang . . . 16784 1 5 Weihong Du . . . 16784 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16784 _Assembly.ID 1 _Assembly.Name 'conotoxin mr3c' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 conotoxin_mr3c 1 $conotoxin_mr3c A . yes native no no . . . 16784 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_conotoxin_mr3c _Entity.Sf_category entity _Entity.Sf_framecode conotoxin_mr3c _Entity.Entry_ID 16784 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name conotoxin_mr3c _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CCAPSACRLGCRXCCR _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1718.110 _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 . CYS . 16784 1 2 . CYS . 16784 1 3 . ALA . 16784 1 4 . PRO . 16784 1 5 . SER . 16784 1 6 . ALA . 16784 1 7 . CYS . 16784 1 8 . ARG . 16784 1 9 . LEU . 16784 1 10 . GLY . 16784 1 11 . CYS . 16784 1 12 . ARG . 16784 1 13 . HYP . 16784 1 14 . CYS . 16784 1 15 . CYS . 16784 1 16 . ARG . 16784 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 . CYS 1 1 16784 1 . CYS 2 2 16784 1 . ALA 3 3 16784 1 . PRO 4 4 16784 1 . SER 5 5 16784 1 . ALA 6 6 16784 1 . CYS 7 7 16784 1 . ARG 8 8 16784 1 . LEU 9 9 16784 1 . GLY 10 10 16784 1 . CYS 11 11 16784 1 . ARG 12 12 16784 1 . HYP 13 13 16784 1 . CYS 14 14 16784 1 . CYS 15 15 16784 1 . ARG 16 16 16784 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 16784 _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 $conotoxin_mr3c . 42752 organism . 'Conus marmoreus' gastropods . . Eukaryota Metazoa Conus marmoreus . . . . . . . . . . . . . . . . . . . . . 16784 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 16784 _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 $conotoxin_mr3c . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16784 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 16784 _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 16784 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16784 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 16784 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 16784 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 16784 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 16784 HYP PMMYEEVYMWASQN-FJFIVYRMDE InChIKey InChI 1.02b 16784 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 16784 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 16784 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 . . 16784 HYP CA . CA . . C . . S 0 . . . . . . . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 . . 16784 HYP CB . CB . . C . . N 0 . . . . . . . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 . . 16784 HYP CD . CD . . C . . N 0 . . . . . . . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 . . 16784 HYP CG . CG . . C . . R 0 . . . . . . . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 . . 16784 HYP H . H . . H . . N 0 . . . . . . . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 . . 16784 HYP HA . HA . . H . . N 0 . . . . . . . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 . . 16784 HYP HB2 . HB2 . . H . . N 0 . . . . . . . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 . . 16784 HYP HB3 . HB3 . . H . . N 0 . . . . . . . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 . . 16784 HYP HD1 . HD1 . . H . . N 0 . . . . . . . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 . . 16784 HYP HD22 . HD22 . . H . . N 0 . . . . . . . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 . . 16784 HYP HD23 . HD23 . . H . . N 0 . . . . . . . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 . . 16784 HYP HG . HG . . H . . N 0 . . . . . . . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 . . 16784 HYP HXT . HXT . . H . . N 0 . . . . . . . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 . . 16784 HYP N . N . . N . . N 0 . . . . . . . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 . . 16784 HYP O . O . . O . . N 0 . . . . . . . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 . . 16784 HYP OD1 . OD1 . . O . . N 0 . . . . . . . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 . . 16784 HYP OXT . OXT . . O . . N 0 . . . . . . . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 . . 16784 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 . . . . 16784 HYP 2 . SING N CD . . . . 16784 HYP 3 . SING N H . . . . 16784 HYP 4 . SING CA C . . . . 16784 HYP 5 . SING CA CB . . . . 16784 HYP 6 . SING CA HA . . . . 16784 HYP 7 . DOUB C O . . . . 16784 HYP 8 . SING C OXT . . . . 16784 HYP 9 . SING CB CG . . . . 16784 HYP 10 . SING CB HB2 . . . . 16784 HYP 11 . SING CB HB3 . . . . 16784 HYP 12 . SING CG CD . . . . 16784 HYP 13 . SING CG OD1 . . . . 16784 HYP 14 . SING CG HG . . . . 16784 HYP 15 . SING CD HD22 . . . . 16784 HYP 16 . SING CD HD23 . . . . 16784 HYP 17 . SING OD1 HD1 . . . . 16784 HYP 18 . SING OXT HXT . . . . 16784 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16784 _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 'conotoxin mr3c' 'natural abundance' . . 1 $conotoxin_mr3c . . 4 . . mM . . . . 16784 1 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 16784 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16784 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16784 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16784 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'conotoxin mr3c' 'natural abundance' . . 1 $conotoxin_mr3c . . 4 . . mM . . . . 16784 2 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 16784 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16784 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16784 _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 3.0 . pH 16784 1 pressure 1 . atm 16784 1 temperature 283 . K 16784 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16784 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16784 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16784 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16784 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16784 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 16784 2 'structure solution' 16784 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 16784 _Software.ID 3 _Software.Name AMBER _Software.Version 10.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 16784 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16784 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16784 _Software.ID 4 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16784 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16784 4 'data analysis' 16784 4 'peak picking' 16784 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16784 _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_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16784 _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 . . . 16784 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 16784 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16784 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16784 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16784 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16784 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 16784 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16784 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 16784 _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 2 '2D 1H-1H NOESY' . . . 16784 1 4 '2D 1H-1H NOESY' . . . 16784 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 CYS HA H 1 4.341 0.003 . 1 . . . . 1 CYS HA . 16784 1 2 . 1 1 1 1 CYS HB2 H 1 3.236 0.004 . 2 . . . . 1 CYS HB2 . 16784 1 3 . 1 1 1 1 CYS HB3 H 1 2.982 0.005 . 2 . . . . 1 CYS HB3 . 16784 1 4 . 1 1 2 2 CYS H H 1 9.158 0.004 . 1 . . . . 2 CYS H . 16784 1 5 . 1 1 2 2 CYS HA H 1 4.728 0.005 . 1 . . . . 2 CYS HA . 16784 1 6 . 1 1 2 2 CYS HB2 H 1 3.294 0.003 . 2 . . . . 2 CYS HB2 . 16784 1 7 . 1 1 2 2 CYS HB3 H 1 2.792 0.003 . 2 . . . . 2 CYS HB3 . 16784 1 8 . 1 1 3 3 ALA H H 1 9.397 0.001 . 1 . . . . 3 ALA H . 16784 1 9 . 1 1 3 3 ALA HA H 1 4.513 0.005 . 1 . . . . 3 ALA HA . 16784 1 10 . 1 1 3 3 ALA HB1 H 1 1.579 0.003 . . . . . . 3 ALA QB . 16784 1 11 . 1 1 3 3 ALA HB2 H 1 1.579 0.003 . . . . . . 3 ALA QB . 16784 1 12 . 1 1 3 3 ALA HB3 H 1 1.579 0.003 . . . . . . 3 ALA QB . 16784 1 13 . 1 1 4 4 PRO HA H 1 4.270 0.003 . 1 . . . . 4 PRO HA . 16784 1 14 . 1 1 4 4 PRO HB2 H 1 2.399 0.005 . 2 . . . . 4 PRO HB2 . 16784 1 15 . 1 1 4 4 PRO HB3 H 1 2.008 0.004 . 2 . . . . 4 PRO HB3 . 16784 1 16 . 1 1 4 4 PRO HD2 H 1 3.902 0.004 . 2 . . . . 4 PRO HD2 . 16784 1 17 . 1 1 4 4 PRO HD3 H 1 3.805 0.005 . 2 . . . . 4 PRO HD3 . 16784 1 18 . 1 1 4 4 PRO HG2 H 1 2.225 0.003 . 2 . . . . 4 PRO HG2 . 16784 1 19 . 1 1 4 4 PRO HG3 H 1 2.046 0.003 . 2 . . . . 4 PRO HG3 . 16784 1 20 . 1 1 5 5 SER H H 1 8.838 0.002 . 1 . . . . 5 SER H . 16784 1 21 . 1 1 5 5 SER HA H 1 4.075 0.002 . 1 . . . . 5 SER HA . 16784 1 22 . 1 1 5 5 SER HB2 H 1 3.903 0.001 . 2 . . . . 5 SER QB . 16784 1 23 . 1 1 5 5 SER HB3 H 1 3.903 0.001 . 2 . . . . 5 SER QB . 16784 1 24 . 1 1 6 6 ALA H H 1 7.169 0.003 . 1 . . . . 6 ALA H . 16784 1 25 . 1 1 6 6 ALA HA H 1 4.342 0.004 . 1 . . . . 6 ALA HA . 16784 1 26 . 1 1 6 6 ALA HB1 H 1 1.548 0.002 . . . . . . 6 ALA QB . 16784 1 27 . 1 1 6 6 ALA HB2 H 1 1.548 0.002 . . . . . . 6 ALA QB . 16784 1 28 . 1 1 6 6 ALA HB3 H 1 1.548 0.002 . . . . . . 6 ALA QB . 16784 1 29 . 1 1 7 7 CYS H H 1 9.163 0.002 . 1 . . . . 7 CYS H . 16784 1 30 . 1 1 7 7 CYS HA H 1 4.704 0.003 . 1 . . . . 7 CYS HA . 16784 1 31 . 1 1 7 7 CYS HB2 H 1 3.525 0.002 . 2 . . . . 7 CYS HB2 . 16784 1 32 . 1 1 7 7 CYS HB3 H 1 3.016 0.004 . 2 . . . . 7 CYS HB3 . 16784 1 33 . 1 1 8 8 ARG H H 1 8.028 0.001 . 1 . . . . 8 ARG H . 16784 1 34 . 1 1 8 8 ARG HA H 1 4.152 0.003 . 1 . . . . 8 ARG HA . 16784 1 35 . 1 1 8 8 ARG HB2 H 1 1.955 0.003 . 2 . . . . 8 ARG HB2 . 16784 1 36 . 1 1 8 8 ARG HB3 H 1 1.779 0.003 . 2 . . . . 8 ARG HB3 . 16784 1 37 . 1 1 8 8 ARG HD2 H 1 3.232 0.003 . 2 . . . . 8 ARG QD . 16784 1 38 . 1 1 8 8 ARG HD3 H 1 3.232 0.003 . 2 . . . . 8 ARG QD . 16784 1 39 . 1 1 8 8 ARG HE H 1 7.313 0.003 . 1 . . . . 8 ARG HE . 16784 1 40 . 1 1 8 8 ARG HG2 H 1 1.672 0.004 . 2 . . . . 8 ARG QG . 16784 1 41 . 1 1 8 8 ARG HG3 H 1 1.672 0.004 . 2 . . . . 8 ARG QG . 16784 1 42 . 1 1 9 9 LEU H H 1 7.198 0.004 . 1 . . . . 9 LEU H . 16784 1 43 . 1 1 9 9 LEU HA H 1 4.472 0.005 . 1 . . . . 9 LEU HA . 16784 1 44 . 1 1 9 9 LEU HB2 H 1 1.875 0.003 . 2 . . . . 9 LEU HB2 . 16784 1 45 . 1 1 9 9 LEU HB3 H 1 1.817 0.004 . 2 . . . . 9 LEU HB3 . 16784 1 46 . 1 1 9 9 LEU HD11 H 1 0.930 0.005 . . . . . . 9 LEU QD1 . 16784 1 47 . 1 1 9 9 LEU HD12 H 1 0.930 0.005 . . . . . . 9 LEU QD1 . 16784 1 48 . 1 1 9 9 LEU HD13 H 1 0.930 0.005 . . . . . . 9 LEU QD1 . 16784 1 49 . 1 1 9 9 LEU HD21 H 1 0.879 0.004 . . . . . . 9 LEU QD2 . 16784 1 50 . 1 1 9 9 LEU HD22 H 1 0.879 0.004 . . . . . . 9 LEU QD2 . 16784 1 51 . 1 1 9 9 LEU HD23 H 1 0.879 0.004 . . . . . . 9 LEU QD2 . 16784 1 52 . 1 1 9 9 LEU HG H 1 1.802 0.005 . 1 . . . . 9 LEU HG . 16784 1 53 . 1 1 10 10 GLY H H 1 7.716 0.003 . 1 . . . . 10 GLY H . 16784 1 54 . 1 1 10 10 GLY HA2 H 1 4.496 0.000 . 2 . . . . 10 GLY HA2 . 16784 1 55 . 1 1 10 10 GLY HA3 H 1 3.613 0.001 . 2 . . . . 10 GLY HA3 . 16784 1 56 . 1 1 11 11 CYS H H 1 7.636 0.001 . 1 . . . . 11 CYS H . 16784 1 57 . 1 1 11 11 CYS HA H 1 4.409 0.005 . 1 . . . . 11 CYS HA . 16784 1 58 . 1 1 11 11 CYS HB2 H 1 2.922 0.005 . 2 . . . . 11 CYS HB2 . 16784 1 59 . 1 1 11 11 CYS HB3 H 1 2.501 0.003 . 2 . . . . 11 CYS HB3 . 16784 1 60 . 1 1 12 12 ARG H H 1 8.769 0.002 . 1 . . . . 12 ARG H . 16784 1 61 . 1 1 12 12 ARG HA H 1 4.658 0.004 . 1 . . . . 12 ARG HA . 16784 1 62 . 1 1 12 12 ARG HB2 H 1 1.748 0.003 . 2 . . . . 12 ARG QB . 16784 1 63 . 1 1 12 12 ARG HB3 H 1 1.748 0.003 . 2 . . . . 12 ARG QB . 16784 1 64 . 1 1 12 12 ARG HD2 H 1 3.582 0.005 . 2 . . . . 12 ARG HD2 . 16784 1 65 . 1 1 12 12 ARG HD3 H 1 3.205 0.005 . 2 . . . . 12 ARG HD3 . 16784 1 66 . 1 1 12 12 ARG HE H 1 7.287 0.002 . 1 . . . . 12 ARG HE . 16784 1 67 . 1 1 12 12 ARG HG2 H 1 1.682 0.005 . 2 . . . . 12 ARG QG . 16784 1 68 . 1 1 12 12 ARG HG3 H 1 1.682 0.005 . 2 . . . . 12 ARG QG . 16784 1 69 . 1 1 12 12 ARG HH21 H 1 6.953 0.004 . 2 . . . . 12 ARG HH21 . 16784 1 70 . 1 1 12 12 ARG HH22 H 1 6.666 0.005 . 2 . . . . 12 ARG HH22 . 16784 1 71 . 1 1 13 13 HYP HA H 1 4.522 0.005 . . . . . . 13 HYP HA . 16784 1 72 . 1 1 13 13 HYP HB2 H 1 2.473 0.003 . . . . . . 13 HYP HB2 . 16784 1 73 . 1 1 13 13 HYP HB3 H 1 2.148 0.003 . . . . . . 13 HYP HB3 . 16784 1 74 . 1 1 13 13 HYP HD22 H 1 3.666 0.003 . . . . . . 13 HYP QD . 16784 1 75 . 1 1 13 13 HYP HD23 H 1 3.666 0.003 . . . . . . 13 HYP QD . 16784 1 76 . 1 1 14 14 CYS H H 1 9.904 0.003 . 1 . . . . 14 CYS H . 16784 1 77 . 1 1 14 14 CYS HA H 1 4.626 0.005 . 1 . . . . 14 CYS HA . 16784 1 78 . 1 1 14 14 CYS HB2 H 1 3.575 0.001 . 2 . . . . 14 CYS HB2 . 16784 1 79 . 1 1 14 14 CYS HB3 H 1 3.247 0.005 . 2 . . . . 14 CYS HB3 . 16784 1 80 . 1 1 15 15 CYS H H 1 9.015 0.003 . 1 . . . . 15 CYS H . 16784 1 81 . 1 1 15 15 CYS HA H 1 4.550 0.005 . 1 . . . . 15 CYS HA . 16784 1 82 . 1 1 15 15 CYS HB2 H 1 3.357 0.002 . 2 . . . . 15 CYS HB2 . 16784 1 83 . 1 1 15 15 CYS HB3 H 1 2.687 0.001 . 2 . . . . 15 CYS HB3 . 16784 1 84 . 1 1 16 16 ARG H H 1 8.593 0.003 . 1 . . . . 16 ARG H . 16784 1 85 . 1 1 16 16 ARG HA H 1 4.295 0.005 . 1 . . . . 16 ARG HA . 16784 1 86 . 1 1 16 16 ARG HB2 H 1 1.910 0.004 . 2 . . . . 16 ARG HB2 . 16784 1 87 . 1 1 16 16 ARG HB3 H 1 1.747 0.002 . 2 . . . . 16 ARG HB3 . 16784 1 88 . 1 1 16 16 ARG HD2 H 1 3.239 0.002 . 2 . . . . 16 ARG QD . 16784 1 89 . 1 1 16 16 ARG HD3 H 1 3.239 0.002 . 2 . . . . 16 ARG QD . 16784 1 90 . 1 1 16 16 ARG HG2 H 1 1.632 0.003 . 2 . . . . 16 ARG QG . 16784 1 91 . 1 1 16 16 ARG HG3 H 1 1.632 0.003 . 2 . . . . 16 ARG QG . 16784 1 stop_ save_