data_19932 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19932 _Entry.Title ; Solution NMR structure of peptide ImI1 (peak 2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-24 _Entry.Accession_date 2014-04-24 _Entry.Last_release_date 2014-09-22 _Entry.Original_release_date 2014-09-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Bicyclic peptide ImI1 (peak 2) was generated by substituing two adjacent cysteines in ImI with a dithiol amino acid 1a.' _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 Christian Heinis . . . 19932 2 Shiyu Chen . . . 19932 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19932 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'bicyclic peptide' . 19932 conotoxin . 19932 'dithiol amino acid' . 19932 macrocycle . 19932 'phage display' . 19932 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19932 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 67 19932 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-09-22 2014-04-24 original author . 19932 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1CNL . 19932 PDB 1E74 . 19932 PDB 1G2G . 19932 PDB 1IM1 . 19932 PDB 1IMI . 19932 PDB 2BC7 . 19932 PDB 2C9T . 19932 PDB 2MOA 'BMRB Entry Tracking System' 19932 PDB 4OS1 . 19932 PDB 4OS2 . 19932 PDB 4OS4 . 19932 PDB 4OS5 . 19932 PDB 4OS6 . 19932 PDB 4OS7 . 19932 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19932 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Synthetic di-thiol containing amino acids for structurally shaping polypeptides and enhancing target-ligand binding interactions' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Shiyu Chen . . . 19932 1 2 Ranganath Gopalakrishnan . . . 19932 1 3 Tifany Schaer . . . 19932 1 4 Fabrice Marger . . . 19932 1 5 Ruud Hovius . . . 19932 1 6 Daniel Bertrand . . . 19932 1 7 Florence Pojer . . . 19932 1 8 Christian Heinis . . . 19932 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19932 _Assembly.ID 1 _Assembly.Name 'peptide ImI1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'peptide ImI1' 1 $ImI1_(peak_2) A . yes native no no . . . 19932 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 81S 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 19932 1 2 disulfide single . 1 . 1 81S 2 2 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 19932 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ImI1_(peak_2) _Entity.Sf_category entity _Entity.Sf_framecode ImI1_(peak_2) _Entity.Entry_ID 19932 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ImI1_(peak_2) _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 GXASDPRCAWRCX _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 13 _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 'The two adjacent cysteines in wild-type ImI were replaced by dithiol amino acid 1a, which can form two disulfide bridges with the remaining two cysteines.' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1202.379 _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 1 GLY . 19932 1 2 2 81S . 19932 1 3 3 ALA . 19932 1 4 4 SER . 19932 1 5 5 ASP . 19932 1 6 6 PRO . 19932 1 7 7 ARG . 19932 1 8 8 CYS . 19932 1 9 9 ALA . 19932 1 10 10 TRP . 19932 1 11 11 ARG . 19932 1 12 12 CYS . 19932 1 13 13 NH2 . 19932 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 19932 1 . 81S 2 2 19932 1 . ALA 3 3 19932 1 . SER 4 4 19932 1 . ASP 5 5 19932 1 . PRO 6 6 19932 1 . ARG 7 7 19932 1 . CYS 8 8 19932 1 . ALA 9 9 19932 1 . TRP 10 10 19932 1 . ARG 11 11 19932 1 . CYS 12 12 19932 1 . NH2 13 13 19932 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 19932 _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 $ImI1_(peak_2) . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19932 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 19932 _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 $ImI1_(peak_2) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The peptide was synthesized by solid phase peptide synthesis using Fmoc chemistry.' . . 19932 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_81S _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_81S _Chem_comp.Entry_ID 19932 _Chem_comp.ID 81S _Chem_comp.Provenance PDB _Chem_comp.Name (4S)-4,5-disulfanyl-L-norvaline _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 81S _Chem_comp.PDB_code 81S _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-02-20 _Chem_comp.Modified_date 2014-02-20 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 81S _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/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 . _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 H11 N O2 S2' _Chem_comp.Formula_weight 181.276 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4OS1 _Chem_comp.Processing_site RCSB _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 C(C(CS)S)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 19932 81S C([C@@H](CS)S)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19932 81S InChI=1S/C5H11NO2S2/c6-4(5(7)8)1-3(10)2-9/h3-4,9-10H,1-2,6H2,(H,7,8)/t3-,4-/m0/s1 InChI InChI 1.03 19932 81S JVFQVJUNUZLFFO-IMJSIDKUSA-N InChIKey InChI 1.03 19932 81S N[C@@H](C[C@H](S)CS)C(O)=O SMILES_CANONICAL CACTVS 3.385 19932 81S N[CH](C[CH](S)CS)C(O)=O SMILES CACTVS 3.385 19932 81S O=C(O)C(N)CC(S)CS SMILES ACDLabs 12.01 19932 81S 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,4S)-2-azanyl-4,5-bis(sulfanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19932 81S (4S)-4,5-disulfanyl-L-norvaline 'SYSTEMATIC NAME' ACDLabs 12.01 19932 81S 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 . . . . 31.181 . 19.870 . -8.541 . -1.528 -1.033 1.518 1 . 19932 81S CA CA CA CA . C . . S 0 . . . 1 no no . . . . 30.593 . 18.522 . -8.608 . -1.547 -0.018 0.455 2 . 19932 81S CB CB CB CB . C . . N 0 . . . 1 no no . . . . 29.163 . 18.575 . -8.888 . -0.465 -0.340 -0.577 3 . 19932 81S CG CG CG CG . C . . S 0 . . . 1 no no . . . . 28.425 . 17.295 . -8.987 . 0.914 -0.218 0.075 4 . 19932 81S CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 28.361 . 16.614 . -7.606 . 1.989 -0.660 -0.920 5 . 19932 81S SE SE SE SE . S . . N 0 . . . 1 no no . . . . 27.881 . 15.005 . -7.577 . 3.624 -0.515 -0.148 6 . 19932 81S SD2 SD2 SD2 SD2 . S . . N 0 . . . 1 no no . . . . 26.906 . 17.568 . -9.689 . 1.206 1.507 0.553 7 . 19932 81S C C C C . C . . N 0 . . . 1 no no . . . . 31.221 . 17.999 . -9.701 . -2.897 -0.019 -0.215 8 . 19932 81S O O O O . O . . N 0 . . . 1 no no . . . . 31.411 . 18.668 . -10.720 . -3.619 -0.982 -0.119 9 . 19932 81S H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 30.793 . 20.365 . -7.764 . -1.703 -1.953 1.142 10 . 19932 81S H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 32.172 . 19.796 . -8.428 . -0.656 -1.009 2.025 11 . 19932 81S H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 30.798 . 17.956 . -7.688 . -1.356 0.964 0.887 12 . 19932 81S H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 29.037 . 19.100 . -9.846 . -0.604 -1.357 -0.945 13 . 19932 81S H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 28.694 . 19.161 . -8.084 . -0.537 0.360 -1.409 14 . 19932 81S H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 28.967 . 16.626 . -9.672 . 0.955 -0.853 0.960 15 . 19932 81S H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 29.365 . 16.670 . -7.161 . 1.814 -1.697 -1.208 16 . 19932 81S H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 27.653 . 17.184 . -6.986 . 1.948 -0.025 -1.806 17 . 19932 81S H10 H10 H10 H10 . H . . N 0 . . . 1 no yes . . . . 27.928 . 14.732 . -6.307 . 4.456 -0.930 -1.120 18 . 19932 81S H11 H11 H11 H11 . H . . N 0 . . . 1 no yes . . . . 26.396 . 16.372 . -9.704 . 1.128 2.163 -0.618 19 . 19932 81S OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.297 1.052 -0.919 20 . 19932 81S H3 H3 H3 H3 . H . . N 0 . . . 1 no yes . . . . . . . . . . -4.170 1.006 -1.331 21 . 19932 81S 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 . DOUB O C no N 1 . 19932 81S 2 . SING C CA no N 2 . 19932 81S 3 . SING SD2 CG no N 3 . 19932 81S 4 . SING CG CB no N 4 . 19932 81S 5 . SING CG CD1 no N 5 . 19932 81S 6 . SING CB CA no N 6 . 19932 81S 7 . SING CA N no N 7 . 19932 81S 8 . SING CD1 SE no N 8 . 19932 81S 9 . SING N H1 no N 9 . 19932 81S 10 . SING N H2 no N 10 . 19932 81S 11 . SING CA H4 no N 11 . 19932 81S 12 . SING CB H5 no N 12 . 19932 81S 13 . SING CB H6 no N 13 . 19932 81S 14 . SING CG H7 no N 14 . 19932 81S 15 . SING CD1 H8 no N 15 . 19932 81S 16 . SING CD1 H9 no N 16 . 19932 81S 17 . SING SE H10 no N 17 . 19932 81S 18 . SING SD2 H11 no N 18 . 19932 81S 19 . SING C OXT no N 19 . 19932 81S 20 . SING OXT H3 no N 20 . 19932 81S stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19932 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 . _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 19932 NH2 N SMILES ACDLabs 10.04 19932 NH2 [NH2] SMILES CACTVS 3.341 19932 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19932 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19932 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19932 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19932 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 19932 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19932 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19932 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19932 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19932 NH2 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 HN1 no N 1 . 19932 NH2 2 . SING N HN2 no N 2 . 19932 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19932 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide was dissolved in 600 micro liter 100 mM potassium phosphate pH 5.8 buffer.' _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 'ImI1 (peak 2)' 'natural abundance' . . 1 $ImI1_(peak_2) . . 1 . . mM . . . . 19932 1 2 'potassium phosphate buffer' 'natural abundance' . . . . . . 100 . . mM . . . . 19932 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19932 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19932 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 19932 _Sample_condition_list.ID 1 _Sample_condition_list.Details '0.1 M potassium phosphate pH 5.8 buffer with 10 % D2O' 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' 0.1 . M 19932 1 pH 5.8 . pH 19932 1 pressure 1 . atm 19932 1 temperature 278 . K 19932 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19932 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details 'Sparky - NMR Assignment and Integration Software' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19932 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19932 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19932 _Software.ID 2 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19932 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19932 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19932 _Software.ID 3 _Software.Name AMBER _Software.Version 11 _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 Kollman' . . 19932 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19932 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19932 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19932 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19932 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19932 _Software.ID 5 _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' . . 19932 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19932 5 processing 19932 5 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 19932 _NMR_spectrometer.ID 1 _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 19932 _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 . 800 . . . 19932 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 19932 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19932 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19932 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19932 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 19932 _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 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 19932 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 19932 _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 NOESY' . . . 19932 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 19932 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 2 2 81S H4 H 1 4.116 0.004 . 1 . . . A 2 81S H4 . 19932 1 2 . 1 1 2 2 81S H5 H 1 2.131 0.005 . 1 . . . A 2 81S H5 . 19932 1 3 . 1 1 2 2 81S H6 H 1 1.947 0.003 . 1 . . . A 2 81S H6 . 19932 1 4 . 1 1 2 2 81S H7 H 1 2.861 0.002 . 1 . . . A 2 81S H7 . 19932 1 5 . 1 1 2 2 81S H8 H 1 2.980 0.002 . 1 . . . A 2 81S H8 . 19932 1 6 . 1 1 2 2 81S H9 H 1 2.399 0.001 . 1 . . . A 2 81S H9 . 19932 1 7 . 1 1 3 3 ALA H H 1 8.474 0.000 . 1 . . . A 3 ALA H . 19932 1 8 . 1 1 3 3 ALA HA H 1 3.798 0.001 . 1 . . . A 3 ALA HA . 19932 1 9 . 1 1 3 3 ALA HB1 H 1 1.125 0.001 . 1 . . . A 3 ALA HB1 . 19932 1 10 . 1 1 3 3 ALA HB2 H 1 1.125 0.001 . 1 . . . A 3 ALA HB2 . 19932 1 11 . 1 1 3 3 ALA HB3 H 1 1.125 0.001 . 1 . . . A 3 ALA HB3 . 19932 1 12 . 1 1 4 4 SER H H 1 7.502 0.003 . 1 . . . A 4 SER H . 19932 1 13 . 1 1 4 4 SER HA H 1 4.202 0.002 . 1 . . . A 4 SER HA . 19932 1 14 . 1 1 4 4 SER HB2 H 1 3.718 0.000 . 1 . . . A 4 SER HB2 . 19932 1 15 . 1 1 4 4 SER HB3 H 1 3.571 0.008 . 1 . . . A 4 SER HB3 . 19932 1 16 . 1 1 5 5 ASP H H 1 7.282 0.001 . 1 . . . A 5 ASP H . 19932 1 17 . 1 1 5 5 ASP HA H 1 4.662 0.000 . 1 . . . A 5 ASP HA . 19932 1 18 . 1 1 5 5 ASP HB2 H 1 2.842 0.012 . 1 . . . A 5 ASP HB2 . 19932 1 19 . 1 1 5 5 ASP HB3 H 1 2.391 0.002 . 1 . . . A 5 ASP HB3 . 19932 1 20 . 1 1 6 6 PRO HA H 1 4.122 0.006 . 1 . . . A 6 PRO HA . 19932 1 21 . 1 1 6 6 PRO HB2 H 1 2.124 0.003 . 1 . . . A 6 PRO HB2 . 19932 1 22 . 1 1 6 6 PRO HB3 H 1 1.735 0.004 . 1 . . . A 6 PRO HB3 . 19932 1 23 . 1 1 6 6 PRO HG2 H 1 1.781 0.016 . 1 . . . A 6 PRO HG2 . 19932 1 24 . 1 1 6 6 PRO HG3 H 1 1.781 0.016 . 1 . . . A 6 PRO HG3 . 19932 1 25 . 1 1 6 6 PRO HD2 H 1 3.794 0.002 . 1 . . . A 6 PRO HD2 . 19932 1 26 . 1 1 6 6 PRO HD3 H 1 3.736 0.004 . 1 . . . A 6 PRO HD3 . 19932 1 27 . 1 1 7 7 ARG H H 1 8.158 0.001 . 1 . . . A 7 ARG H . 19932 1 28 . 1 1 7 7 ARG HA H 1 3.967 0.005 . 1 . . . A 7 ARG HA . 19932 1 29 . 1 1 7 7 ARG HB2 H 1 1.662 0.002 . 1 . . . A 7 ARG HB2 . 19932 1 30 . 1 1 7 7 ARG HB3 H 1 1.526 0.002 . 1 . . . A 7 ARG HB3 . 19932 1 31 . 1 1 7 7 ARG HG2 H 1 1.393 0.001 . 1 . . . A 7 ARG HG2 . 19932 1 32 . 1 1 7 7 ARG HG3 H 1 1.393 0.001 . 1 . . . A 7 ARG HG3 . 19932 1 33 . 1 1 7 7 ARG HD2 H 1 2.964 0.000 . 1 . . . A 7 ARG HD2 . 19932 1 34 . 1 1 7 7 ARG HD3 H 1 2.910 0.002 . 1 . . . A 7 ARG HD3 . 19932 1 35 . 1 1 7 7 ARG HE H 1 7.338 0.001 . 1 . . . A 7 ARG HE . 19932 1 36 . 1 1 8 8 CYS H H 1 7.513 0.003 . 1 . . . A 8 CYS H . 19932 1 37 . 1 1 8 8 CYS HA H 1 4.103 0.009 . 1 . . . A 8 CYS HA . 19932 1 38 . 1 1 8 8 CYS HB2 H 1 2.972 0.007 . 1 . . . A 8 CYS HB2 . 19932 1 39 . 1 1 8 8 CYS HB3 H 1 2.851 0.009 . 1 . . . A 8 CYS HB3 . 19932 1 40 . 1 1 9 9 ALA H H 1 7.805 0.001 . 1 . . . A 9 ALA H . 19932 1 41 . 1 1 9 9 ALA HA H 1 3.848 0.004 . 1 . . . A 9 ALA HA . 19932 1 42 . 1 1 9 9 ALA HB1 H 1 1.025 0.002 . 1 . . . A 9 ALA HB1 . 19932 1 43 . 1 1 9 9 ALA HB2 H 1 1.025 0.002 . 1 . . . A 9 ALA HB2 . 19932 1 44 . 1 1 9 9 ALA HB3 H 1 1.025 0.002 . 1 . . . A 9 ALA HB3 . 19932 1 45 . 1 1 10 10 TRP H H 1 7.454 0.000 . 1 . . . A 10 TRP H . 19932 1 46 . 1 1 10 10 TRP HA H 1 4.421 0.001 . 1 . . . A 10 TRP HA . 19932 1 47 . 1 1 10 10 TRP HB2 H 1 3.115 0.002 . 1 . . . A 10 TRP HB2 . 19932 1 48 . 1 1 10 10 TRP HB3 H 1 3.045 0.003 . 1 . . . A 10 TRP HB3 . 19932 1 49 . 1 1 10 10 TRP HD1 H 1 7.014 0.001 . 1 . . . A 10 TRP HD1 . 19932 1 50 . 1 1 10 10 TRP HE1 H 1 9.969 0.000 . 1 . . . A 10 TRP HE1 . 19932 1 51 . 1 1 10 10 TRP HE3 H 1 7.279 0.004 . 1 . . . A 10 TRP HE3 . 19932 1 52 . 1 1 10 10 TRP HZ2 H 1 7.223 0.000 . 1 . . . A 10 TRP HZ2 . 19932 1 53 . 1 1 10 10 TRP HZ3 H 1 6.880 0.002 . 1 . . . A 10 TRP HZ3 . 19932 1 54 . 1 1 10 10 TRP HH2 H 1 6.950 0.002 . 1 . . . A 10 TRP HH2 . 19932 1 55 . 1 1 11 11 ARG H H 1 7.694 0.003 . 1 . . . A 11 ARG H . 19932 1 56 . 1 1 11 11 ARG HA H 1 3.898 0.001 . 1 . . . A 11 ARG HA . 19932 1 57 . 1 1 11 11 ARG HB2 H 1 1.245 0.005 . 1 . . . A 11 ARG HB2 . 19932 1 58 . 1 1 11 11 ARG HB3 H 1 1.245 0.005 . 1 . . . A 11 ARG HB3 . 19932 1 59 . 1 1 11 11 ARG HG2 H 1 1.001 0.005 . 1 . . . A 11 ARG HG2 . 19932 1 60 . 1 1 11 11 ARG HG3 H 1 0.891 0.001 . 1 . . . A 11 ARG HG3 . 19932 1 61 . 1 1 11 11 ARG HD2 H 1 2.759 0.002 . 1 . . . A 11 ARG HD2 . 19932 1 62 . 1 1 11 11 ARG HD3 H 1 2.759 0.002 . 1 . . . A 11 ARG HD3 . 19932 1 63 . 1 1 11 11 ARG HE H 1 6.914 0.002 . 1 . . . A 11 ARG HE . 19932 1 64 . 1 1 12 12 CYS H H 1 7.855 0.003 . 1 . . . A 12 CYS H . 19932 1 65 . 1 1 12 12 CYS HA H 1 4.210 0.002 . 1 . . . A 12 CYS HA . 19932 1 66 . 1 1 12 12 CYS HB2 H 1 2.796 0.001 . 1 . . . A 12 CYS HB2 . 19932 1 67 . 1 1 12 12 CYS HB3 H 1 2.493 0.002 . 1 . . . A 12 CYS HB3 . 19932 1 stop_ save_