data_21018 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21018 _Entry.Title ; Compstatin 10 ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2012-06-14 _Entry.Accession_date 2012-08-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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 Hongchang Qu . . . 21018 2 Daniel Ricklin . . . 21018 3 Hongjun Bai . . . 21018 4 Hui Chen . . . 21018 5 Edimara Reis . . . 21018 6 Mateusz Maciejewski . . . 21018 7 Apostolia Tzekou . . . 21018 8 Robert DeAngelis . . . 21018 9 Ranillo Resuello . . . 21018 10 Florea Lupu . . . 21018 11 Paul Barlow . . . 21018 12 John Lambris . . . 21018 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' . 21018 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Compstatin . 21018 NMR . 21018 peptide . 21018 synthetic . 21018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 102 21018 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 . . 2013-09-25 2012-06-14 original BMRB 'update entry citation, etc.' 21018 1 . . 2012-11-02 2012-06-14 original author 'original release; coordinate file not annotated' 21018 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21018 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22795972 _Citation.Full_citation . _Citation.Title 'New analogs of the clinical complement inhibitor Compstatin with subnanomolar affinity and enhanced pharmacokinetic properties' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Immunobiology _Citation.Journal_name_full . _Citation.Journal_volume 218 _Citation.Journal_issue 4 _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 496 _Citation.Page_last 505 _Citation.Year 2013 _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 Hongchang Qu . . . 21018 1 2 Daniel Ricklin . . . 21018 1 3 Hongjun Bai . . . 21018 1 4 Hui Chen . . . 21018 1 5 Edimara Reis . . . 21018 1 6 Mateusz Maciejewski . . . 21018 1 7 Apostolia Tzekou . . . 21018 1 8 Robert DeAngelis . . . 21018 1 9 Ranillo Resuello . . . 21018 1 10 Florea Lupu . . . 21018 1 11 Paul Barlow . . . 21018 1 12 John Lambris . . . 21018 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21018 _Assembly.ID 1 _Assembly.Name Compstatin_10 _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 Compstatin_10 1 $Compstatin_10 A . yes native no no . . . 21018 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 13 13 SG . . 2 CYS SG . . 12 CYS SG 21018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Compstatin_10 _Entity.Sf_category entity _Entity.Sf_framecode Compstatin_10 _Entity.Entry_ID 21018 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Compstatin_10 _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 XICVXQDWXAHRCIX _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 15 _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 . _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 0 ACE . 21018 1 2 1 ILE . 21018 1 3 2 CYS . 21018 1 4 3 VAL . 21018 1 5 4 TRM . 21018 1 6 5 GLN . 21018 1 7 6 ASP . 21018 1 8 7 TRP . 21018 1 9 8 SAR . 21018 1 10 9 ALA . 21018 1 11 10 HIS . 21018 1 12 11 ARG . 21018 1 13 12 CYS . 21018 1 14 13 ILE . 21018 1 15 14 NH2 . 21018 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 . ACE 1 1 21018 1 . ILE 2 2 21018 1 . CYS 3 3 21018 1 . VAL 4 4 21018 1 . TRM 5 5 21018 1 . GLN 6 6 21018 1 . ASP 7 7 21018 1 . TRP 8 8 21018 1 . SAR 9 9 21018 1 . ALA 10 10 21018 1 . HIS 11 11 21018 1 . ARG 12 12 21018 1 . CYS 13 13 21018 1 . ILE 14 14 21018 1 . NH2 15 15 21018 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 21018 _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 $Compstatin_10 . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21018 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 21018 _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 $Compstatin_10 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21018 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 21018 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _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 CC=O SMILES CACTVS 3.341 21018 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 21018 ACE CC=O SMILES_CANONICAL CACTVS 3.341 21018 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21018 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 21018 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 21018 ACE O=CC SMILES ACDLabs 10.04 21018 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 21018 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21018 ACE 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 C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 21018 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 21018 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 21018 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 21018 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 21018 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 21018 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 21018 ACE 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 C O no N 1 . 21018 ACE 2 . SING C CH3 no N 2 . 21018 ACE 3 . SING C H no N 3 . 21018 ACE 4 . SING CH3 H1 no N 4 . 21018 ACE 5 . SING CH3 H2 no N 5 . 21018 ACE 6 . SING CH3 H3 no N 6 . 21018 ACE stop_ save_ save_chem_comp_SAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SAR _Chem_comp.Entry_ID 21018 _Chem_comp.ID SAR _Chem_comp.Provenance PDB _Chem_comp.Name SARCOSINE _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code SAR _Chem_comp.PDB_code SAR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MGY _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code SAR _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) _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 GLY _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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 CNCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 21018 SAR CNCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 21018 SAR CNCC(O)=O SMILES CACTVS 3.370 21018 SAR CNCC(O)=O SMILES_CANONICAL CACTVS 3.370 21018 SAR FSYKKLYZXJSNPZ-UHFFFAOYSA-N InChIKey InChI 1.03 21018 SAR InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) InChI InChI 1.03 21018 SAR O=C(O)CNC SMILES ACDLabs 12.01 21018 SAR 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 '2-(methylamino)ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 21018 SAR N-methylglycine 'SYSTEMATIC NAME' ACDLabs 12.01 21018 SAR 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 . . . . 45.346 . 99.027 . 28.101 . 1.376 -0.391 -0.022 1 . 21018 SAR CA CA CA CA . C . . N 0 . . . 1 no no . . . . 45.601 . 99.706 . 26.834 . 0.333 0.644 0.002 2 . 21018 SAR C C C C . C . . N 0 . . . 1 no no . . . . 46.937 . 100.430 . 26.842 . -1.024 -0.011 -0.005 3 . 21018 SAR O O O O . O . . N 0 . . . 1 no no . . . . 47.878 . 99.899 . 26.239 . -1.114 -1.216 -0.027 4 . 21018 SAR CN CN CN CN . C . . N 0 . . . 1 no no . . . . 46.442 . 98.097 . 28.524 . 2.716 0.212 -0.015 5 . 21018 SAR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 47.131 . 101.584 . 27.485 . -2.134 0.744 0.014 6 . 21018 SAR H H H HN . H . . N 0 . . . 1 no yes . . . . 45.242 . 99.724 . 28.810 . 1.265 -1.034 0.748 7 . 21018 SAR HA2 HA2 HA2 HA1 . H . . N 0 . . . 1 no no . . . . 45.610 . 98.958 . 26.028 . 0.441 1.247 0.903 8 . 21018 SAR HA3 HA3 HA3 HA2 . H . . N 0 . . . 1 no no . . . . 44.802 . 100.442 . 26.661 . 0.434 1.281 -0.877 9 . 21018 SAR HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 46.176 . 97.627 . 29.482 . 2.833 0.846 -0.894 10 . 21018 SAR HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 46.577 . 97.318 . 27.759 . 2.840 0.812 0.886 11 . 21018 SAR HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 47.378 . 98.663 . 28.641 . 3.468 -0.577 -0.033 12 . 21018 SAR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 48.035 . 101.857 . 27.381 . -2.981 0.280 0.008 13 . 21018 SAR 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 . 21018 SAR 2 . SING N CN no N 2 . 21018 SAR 3 . SING N H no N 3 . 21018 SAR 4 . SING CA C no N 4 . 21018 SAR 5 . SING CA HA2 no N 5 . 21018 SAR 6 . SING CA HA3 no N 6 . 21018 SAR 7 . DOUB C O no N 7 . 21018 SAR 8 . SING C OXT no N 8 . 21018 SAR 9 . SING CN HN1 no N 9 . 21018 SAR 10 . SING CN HN2 no N 10 . 21018 SAR 11 . SING CN HN3 no N 11 . 21018 SAR 12 . SING OXT HXT no N 12 . 21018 SAR stop_ save_ save_chem_comp_TRM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TRM _Chem_comp.Entry_ID 21018 _Chem_comp.ID TRM _Chem_comp.Provenance PDB _Chem_comp.Name '1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code TRM _Chem_comp.PDB_code TRM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TRM _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12) _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 yes _Chem_comp.Formula 'C8 H6 N2 O2' _Chem_comp.Formula_weight 162.145 _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 1FQ4 _Chem_comp.Processing_site EBI _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 c1ccc2c(c1)[nH]c(n2)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 21018 TRM c1ccc2c(c1)[nH]c(n2)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21018 TRM InChI=1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12) InChI InChI 1.03 21018 TRM OC(=O)c1[nH]c2ccccc2n1 SMILES CACTVS 3.341 21018 TRM OC(=O)c1[nH]c2ccccc2n1 SMILES_CANONICAL CACTVS 3.341 21018 TRM O=C(O)c2nc1ccccc1n2 SMILES ACDLabs 10.04 21018 TRM RHXSYTACTOMVLJ-UHFFFAOYSA-N InChIKey InChI 1.03 21018 TRM 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 '1H-benzimidazole-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 21018 TRM '1H-benzimidazole-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21018 TRM 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 NG NG NG NG . N . . N 0 . . . 1 yes no . . . . -20.555 . 60.316 . 35.888 . 1.043 0.003 0.403 1 . 21018 TRM CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -20.390 . 61.607 . 36.216 . -0.029 -0.000 1.152 2 . 21018 TRM NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . -21.528 . 61.984 . 36.999 . -1.147 -0.000 0.359 3 . 21018 TRM CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -22.318 . 60.945 . 37.124 . -0.716 -0.000 -0.946 4 . 21018 TRM CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . -23.497 . 60.869 . 37.777 . -1.361 0.000 -2.176 5 . 21018 TRM CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . -24.185 . 59.663 . 37.794 . -0.619 0.000 -3.337 6 . 21018 TRM CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . -23.632 . 58.562 . 37.149 . 0.768 -0.000 -3.287 7 . 21018 TRM CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . -22.423 . 58.640 . 36.472 . 1.423 -0.001 -2.090 8 . 21018 TRM CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -21.739 . 59.858 . 36.471 . 0.692 -0.000 -0.894 9 . 21018 TRM C C C C . C . . N 0 . . . 1 no no . . . . -19.337 . 62.709 . 35.972 . -0.034 -0.000 2.631 10 . 21018 TRM O O O O . O . . N 0 . . . 1 no no . . . . -18.345 . 62.443 . 35.291 . -1.088 0.000 3.234 11 . 21018 TRM OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -19.613 . 63.857 . 36.567 . 1.129 -0.001 3.308 12 . 21018 TRM HE11 HE11 HE11 1HE1 . H . . N 0 . . . 0 no no . . . . -21.749 . 62.886 . 37.418 . -2.069 -0.000 0.662 13 . 21018 TRM HZ21 HZ21 HZ21 1HZ2 . H . . N 0 . . . 0 no no . . . . -23.887 . 61.767 . 38.282 . -2.440 0.000 -2.222 14 . 21018 TRM HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 no no . . . . -25.155 . 59.580 . 38.311 . -1.121 0.000 -4.293 15 . 21018 TRM HZ31 HZ31 HZ31 1HZ3 . H . . N 0 . . . 0 no no . . . . -24.168 . 57.598 . 37.175 . 1.336 -0.001 -4.206 16 . 21018 TRM HE31 HE31 HE31 1HE3 . H . . N 0 . . . 0 no no . . . . -22.016 . 57.757 . 35.949 . 2.503 -0.001 -2.064 17 . 21018 TRM HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . -18.964 . 64.535 . 36.416 . 1.125 -0.000 4.275 18 . 21018 TRM 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 NG CD1 yes N 1 . 21018 TRM 2 . SING NG CD2 yes N 2 . 21018 TRM 3 . SING CD1 NE1 yes N 3 . 21018 TRM 4 . SING CD1 C no N 4 . 21018 TRM 5 . SING NE1 CE2 yes N 5 . 21018 TRM 6 . SING NE1 HE11 no N 6 . 21018 TRM 7 . DOUB CE2 CZ2 yes N 7 . 21018 TRM 8 . SING CE2 CD2 yes N 8 . 21018 TRM 9 . SING CZ2 CH2 yes N 9 . 21018 TRM 10 . SING CZ2 HZ21 no N 10 . 21018 TRM 11 . DOUB CH2 CZ3 yes N 11 . 21018 TRM 12 . SING CH2 HH21 no N 12 . 21018 TRM 13 . SING CZ3 CE3 yes N 13 . 21018 TRM 14 . SING CZ3 HZ31 no N 14 . 21018 TRM 15 . DOUB CE3 CD2 yes N 15 . 21018 TRM 16 . SING CE3 HE31 no N 16 . 21018 TRM 17 . DOUB C O no N 17 . 21018 TRM 18 . SING C OXT no N 18 . 21018 TRM 19 . SING OXT HXT no N 19 . 21018 TRM stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 21018 _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 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 21018 NH2 N SMILES ACDLabs 10.04 21018 NH2 [NH2] SMILES CACTVS 3.341 21018 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 21018 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 21018 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 21018 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 21018 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 21018 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 21018 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 . 21018 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 21018 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 21018 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 . 21018 NH2 2 . SING N HN2 no N 2 . 21018 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21018 _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 'Compstatin 10' 'natural abundance' . . 1 $Compstatin_10 . protein 5 . . mM . . . . 21018 1 2 Acetate '[U-100% 2H]' . . . . . . 5 . . mM . . . . 21018 1 3 H2O . . . . . . solvent 90 . . % . . . . 21018 1 4 D2O . . . . . . solvent 10 . . % . . . . 21018 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 21018 _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 6.0 . pH 21018 1 temperature 288 . K 21018 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 21018 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.24 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 21018 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21018 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 21018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 21018 _NMR_spectrometer.ID 2 _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 21018 _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 . 800 . . . 21018 1 2 spectrometer_2 Bruker DRX . 600 . . . 21018 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 21018 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 21018 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 21018 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21018 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 21018 _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 TSP 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . . . . . 21018 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 21018 _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 DQF-COSY' . . . 21018 1 2 '2D 1H-1H TOCSY' . . . 21018 1 3 '2D 1H-1H NOESY' . . . 21018 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 ACE H1 H 1 2.006 0.002 . 1 . . . . 0 ACE HC1 . 21018 1 2 . 1 1 1 1 ACE H2 H 1 2.006 0.002 . 1 . . . . 0 ACE HC2 . 21018 1 3 . 1 1 1 1 ACE H3 H 1 2.006 0.002 . 1 . . . . 0 ACE HC3 . 21018 1 4 . 1 1 2 2 ILE H H 1 8.162 0.001 . 1 . . . . 1 ILE HN . 21018 1 5 . 1 1 2 2 ILE HA H 1 4.099 0.003 . 1 . . . . 1 ILE HA . 21018 1 6 . 1 1 2 2 ILE HB H 1 1.794 0.002 . 1 . . . . 1 ILE HB . 21018 1 7 . 1 1 2 2 ILE HG13 H 1 1.172 0.001 . 2 . . . . 1 ILE HG13 . 21018 1 8 . 1 1 2 2 ILE HG12 H 1 1.432 0.001 . 2 . . . . 1 ILE HG12 . 21018 1 9 . 1 1 2 2 ILE HD11 H 1 0.843 0.002 . 1 . . . . 1 ILE HD11 . 21018 1 10 . 1 1 2 2 ILE HD12 H 1 0.843 0.002 . 1 . . . . 1 ILE HD12 . 21018 1 11 . 1 1 2 2 ILE HD13 H 1 0.843 0.002 . 1 . . . . 1 ILE HD13 . 21018 1 12 . 1 1 2 2 ILE HG21 H 1 0.881 0.003 . 1 . . . . 1 ILE HG21 . 21018 1 13 . 1 1 2 2 ILE HG22 H 1 0.881 0.003 . 1 . . . . 1 ILE HG22 . 21018 1 14 . 1 1 2 2 ILE HG23 H 1 0.881 0.003 . 1 . . . . 1 ILE HG23 . 21018 1 15 . 1 1 3 3 CYS HA H 1 4.658 0.001 . 1 . . . . 2 CYS HA . 21018 1 16 . 1 1 3 3 CYS H H 1 8.209 0.001 . 1 . . . . 2 CYS HN . 21018 1 17 . 1 1 3 3 CYS HB3 H 1 2.852 0.001 . 1 . . . . 2 CYS HB3 . 21018 1 18 . 1 1 3 3 CYS HB2 H 1 2.852 0.001 . 1 . . . . 2 CYS HB2 . 21018 1 19 . 1 1 4 4 VAL HA H 1 4.127 0.001 . 1 . . . . 3 VAL HA . 21018 1 20 . 1 1 4 4 VAL H H 1 8.389 0.002 . 1 . . . . 3 VAL HN . 21018 1 21 . 1 1 4 4 VAL HB H 1 1.925 0 . 1 . . . . 3 VAL HB . 21018 1 22 . 1 1 4 4 VAL HG21 H 1 0.819 0 . 2 . . . . 3 VAL HG21 . 21018 1 23 . 1 1 4 4 VAL HG22 H 1 0.819 0 . 2 . . . . 3 VAL HG22 . 21018 1 24 . 1 1 4 4 VAL HG23 H 1 0.819 0 . 2 . . . . 3 VAL HG23 . 21018 1 25 . 1 1 4 4 VAL HG11 H 1 0.852 0.002 . 2 . . . . 3 VAL HG11 . 21018 1 26 . 1 1 4 4 VAL HG12 H 1 0.852 0.002 . 2 . . . . 3 VAL HG12 . 21018 1 27 . 1 1 4 4 VAL HG13 H 1 0.852 0.002 . 2 . . . . 3 VAL HG13 . 21018 1 28 . 1 1 5 5 TRM HA H 1 4.402 0.084 . 1 . . . . 4 TRM HA . 21018 1 29 . 1 1 5 5 TRM HM1 H 1 7.841 0.002 . 1 . . . . 4 TRM HM1 . 21018 1 30 . 1 1 5 5 TRM HM2 H 1 7.841 0.002 . 1 . . . . 4 TRM HM2 . 21018 1 31 . 1 1 5 5 TRM HM3 H 1 7.841 0.002 . 1 . . . . 4 TRM HM3 . 21018 1 32 . 1 1 5 5 TRM HB3 H 1 3.101 0.037 . 2 . . . . 4 TRM HB3 . 21018 1 33 . 1 1 5 5 TRM HD1 H 1 7.04 0 . 1 . . . . 4 TRM HD1 . 21018 1 34 . 1 1 5 5 TRM HB2 H 1 3.097 0.04 . 2 . . . . 4 TRM HB2 . 21018 1 35 . 1 1 5 5 TRM H H 1 8.41 0.001 . 1 . . . . 4 TRM HN . 21018 1 36 . 1 1 5 5 TRM HZ2 H 1 7.266 . . 1 . . . . 4 TRM HZ2 . 21018 1 37 . 1 1 5 5 TRM HZ3 H 1 6.864 0.002 . 1 . . . . 4 TRM HZ3 . 21018 1 38 . 1 1 5 5 TRM HE3 H 1 7.285 . . 1 . . . . 4 TRM HE3 . 21018 1 39 . 1 1 5 5 TRM HH2 H 1 6.92 0.003 . 1 . . . . 4 TRM HH2 . 21018 1 40 . 1 1 6 6 GLN HE22 H 1 7.144 0.001 . 1 . . . . 5 GLN HE22 . 21018 1 41 . 1 1 6 6 GLN HE21 H 1 6.571 0.003 . 1 . . . . 5 GLN HE21 . 21018 1 42 . 1 1 6 6 GLN HA H 1 4.305 0.002 . 1 . . . . 5 GLN HA . 21018 1 43 . 1 1 6 6 GLN H H 1 8.326 0.001 . 1 . . . . 5 GLN HN . 21018 1 44 . 1 1 6 6 GLN HB3 H 1 1.773 0.001 . 2 . . . . 5 GLN HB3 . 21018 1 45 . 1 1 6 6 GLN HG3 H 1 2.131 0.003 . 2 . . . . 5 GLN HG3 . 21018 1 46 . 1 1 6 6 GLN HG2 H 1 2.063 0.002 . 2 . . . . 5 GLN HG2 . 21018 1 47 . 1 1 6 6 GLN HB2 H 1 1.773 0.001 . 2 . . . . 5 GLN HB2 . 21018 1 48 . 1 1 7 7 ASP H H 1 8.448 0.002 . 1 . . . . 6 ASP HN . 21018 1 49 . 1 1 7 7 ASP HA H 1 4.639 0.001 . 1 . . . . 6 ASP HA . 21018 1 50 . 1 1 7 7 ASP HB2 H 1 2.698 0.002 . 1 . . . . 6 ASP HB2 . 21018 1 51 . 1 1 7 7 ASP HB3 H 1 2.698 0.002 . 1 . . . . 6 ASP HB3 . 21018 1 52 . 1 1 8 8 TRP H H 1 7.569 0.002 . 1 . . . . 7 TRP HN . 21018 1 53 . 1 1 8 8 TRP HA H 1 5.189 0.002 . 1 . . . . 7 TRP HA . 21018 1 54 . 1 1 8 8 TRP HE1 H 1 10.181 0.001 . 1 . . . . 7 TRP HE1 . 21018 1 55 . 1 1 8 8 TRP HD1 H 1 7.266 0.002 . 1 . . . . 7 TRP HD1 . 21018 1 56 . 1 1 8 8 TRP HE3 H 1 7.51 0.003 . 1 . . . . 7 TRP HE3 . 21018 1 57 . 1 1 8 8 TRP HB3 H 1 3.252 0.01 . 1 . . . . 7 TRP HB3 . 21018 1 58 . 1 1 8 8 TRP HB2 H 1 3.252 0.01 . 1 . . . . 7 TRP HB2 . 21018 1 59 . 1 1 8 8 TRP HZ3 H 1 7.156 0.003 . 1 . . . . 7 TRP HZ3 . 21018 1 60 . 1 1 8 8 TRP HZ2 H 1 7.455 0 . 1 . . . . 7 TRP HZ2 . 21018 1 61 . 1 1 8 8 TRP HH2 H 1 7.219 0.002 . 1 . . . . 7 TRP HH2 . 21018 1 62 . 1 1 9 9 SAR HA3 H 1 3.582 0.01 . 1 . . . . 8 SAR HA3 . 21018 1 63 . 1 1 9 9 SAR HA2 H 1 3.582 0.01 . 1 . . . . 8 SAR HA2 . 21018 1 64 . 1 1 9 9 SAR HN1 H 1 4.232 0.002 . 1 . . . . 8 SAR HN1 . 21018 1 65 . 1 1 9 9 SAR HN2 H 1 4.232 0.002 . 1 . . . . 8 SAR HN2 . 21018 1 66 . 1 1 9 9 SAR HN3 H 1 4.232 0.002 . 1 . . . . 8 SAR HN3 . 21018 1 67 . 1 1 10 10 ALA HA H 1 4.192 0.003 . 1 . . . . 9 ALA HA . 21018 1 68 . 1 1 10 10 ALA H H 1 8.229 0.001 . 1 . . . . 9 ALA HN . 21018 1 69 . 1 1 10 10 ALA HB1 H 1 1.252 0 . 1 . . . . 9 ALA HB1 . 21018 1 70 . 1 1 10 10 ALA HB2 H 1 1.252 0 . 1 . . . . 9 ALA HB2 . 21018 1 71 . 1 1 10 10 ALA HB3 H 1 1.252 0 . 1 . . . . 9 ALA HB3 . 21018 1 72 . 1 1 11 11 HIS H H 1 8.383 0.002 . 1 . . . . 10 HIS HN . 21018 1 73 . 1 1 11 11 HIS HA H 1 4.432 0.028 . 1 . . . . 10 HIS HA . 21018 1 74 . 1 1 11 11 HIS HB3 H 1 2.573 0.002 . 2 . . . . 10 HIS HB3 . 21018 1 75 . 1 1 11 11 HIS HB2 H 1 2.699 0.001 . 2 . . . . 10 HIS HB2 . 21018 1 76 . 1 1 11 11 HIS HD2 H 1 7.292 0.001 . 1 . . . . 10 HIS HD2 . 21018 1 77 . 1 1 12 12 ARG HH11 H 1 6.265 0.081 . 1 . . . . 11 ARG HH11 . 21018 1 78 . 1 1 12 12 ARG HH12 H 1 6.725 0.048 . 1 . . . . 11 ARG HH12 . 21018 1 79 . 1 1 12 12 ARG H H 1 8.018 0.002 . 1 . . . . 11 ARG HN . 21018 1 80 . 1 1 12 12 ARG HA H 1 4.502 0.002 . 1 . . . . 11 ARG HA . 21018 1 81 . 1 1 12 12 ARG HG3 H 1 1.423 0.003 . 2 . . . . 11 ARG HG3 . 21018 1 82 . 1 1 12 12 ARG HG2 H 1 1.475 0.002 . 2 . . . . 11 ARG HG2 . 21018 1 83 . 1 1 12 12 ARG HB3 H 1 1.701 0.001 . 2 . . . . 11 ARG HB3 . 21018 1 84 . 1 1 12 12 ARG HB2 H 1 1.628 0.003 . 2 . . . . 11 ARG HB2 . 21018 1 85 . 1 1 12 12 ARG HD3 H 1 3.039 0.003 . 1 . . . . 11 ARG HD3 . 21018 1 86 . 1 1 12 12 ARG HE H 1 7.12 0.002 . 1 . . . . 11 ARG HE . 21018 1 87 . 1 1 12 12 ARG HD2 H 1 3.039 0.003 . 1 . . . . 11 ARG HD2 . 21018 1 88 . 1 1 13 13 CYS HA H 1 4.378 0.003 . 1 . . . . 12 CYS HA . 21018 1 89 . 1 1 13 13 CYS H H 1 8.464 0.002 . 1 . . . . 12 CYS HN . 21018 1 90 . 1 1 13 13 CYS HB3 H 1 2.69 0.001 . 1 . . . . 12 CYS HB3 . 21018 1 91 . 1 1 13 13 CYS HB2 H 1 2.69 0.001 . 1 . . . . 12 CYS HB2 . 21018 1 92 . 1 1 14 14 ILE HA H 1 4.146 0.003 . 1 . . . . 13 ILE HA . 21018 1 93 . 1 1 14 14 ILE H H 1 8.439 0.001 . 1 . . . . 13 ILE HN . 21018 1 94 . 1 1 14 14 ILE HD11 H 1 0.802 0.002 . 1 . . . . 13 ILE HD11 . 21018 1 95 . 1 1 14 14 ILE HD12 H 1 0.802 0.002 . 1 . . . . 13 ILE HD12 . 21018 1 96 . 1 1 14 14 ILE HD13 H 1 0.802 0.002 . 1 . . . . 13 ILE HD13 . 21018 1 97 . 1 1 14 14 ILE HG21 H 1 0.894 0.004 . 1 . . . . 13 ILE HG21 . 21018 1 98 . 1 1 14 14 ILE HG22 H 1 0.894 0.004 . 1 . . . . 13 ILE HG22 . 21018 1 99 . 1 1 14 14 ILE HG23 H 1 0.894 0.004 . 1 . . . . 13 ILE HG23 . 21018 1 100 . 1 1 14 14 ILE HG13 H 1 1.131 0.004 . 2 . . . . 13 ILE HG13 . 21018 1 101 . 1 1 14 14 ILE HG12 H 1 1.429 0.004 . 2 . . . . 13 ILE HG12 . 21018 1 102 . 1 1 14 14 ILE HB H 1 1.813 0.002 . 1 . . . . 13 ILE HB . 21018 1 stop_ save_