data_30333 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30333 _Entry.Title ; Capped-strapped peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-13 _Entry.Accession_date 2017-08-13 _Entry.Last_release_date 2017-08-29 _Entry.Original_release_date 2017-08-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Wu H. . . . 30333 2 Y. Wu Y. . . . 30333 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30333 'De novo' . 30333 'constrained peptide' . 30333 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30333 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 30333 '1H chemical shifts' 92 30333 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 . . 2018-02-15 . original BMRB . 30333 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6ANF 'BMRB Entry Tracking System' 30333 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30333 _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 ; An ideal alpha-helix by bridging capping motifs in a short peptide ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Wu H. . . . 30333 1 2 A. Acharyya A. . . . 30333 1 3 Y. Wu Y. . . . 30333 1 4 L. Liu L. . . . 30333 1 5 H. Jo H. . . . 30333 1 6 F. Gai F. . . . 30333 1 7 W. DeGrado W. F. . . 30333 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30333 _Assembly.ID 1 _Assembly.Name 'Capped-strapped peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30333 1 2 entity_2 2 $entity_B0I B A no . . . . . . 30333 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30333 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; XTPRQARAARAAXCX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _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 . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1445.716 _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 . H00 . 30333 1 2 . THR . 30333 1 3 . PRO . 30333 1 4 . ARG . 30333 1 5 . GLN . 30333 1 6 . ALA . 30333 1 7 . ARG . 30333 1 8 . ALA . 30333 1 9 . ALA . 30333 1 10 . ARG . 30333 1 11 . ALA . 30333 1 12 . ALA . 30333 1 13 . DAL . 30333 1 14 . CYS . 30333 1 15 . NH2 . 30333 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 . H00 1 1 30333 1 . THR 2 2 30333 1 . PRO 3 3 30333 1 . ARG 4 4 30333 1 . GLN 5 5 30333 1 . ALA 6 6 30333 1 . ARG 7 7 30333 1 . ALA 8 8 30333 1 . ALA 9 9 30333 1 . ARG 10 10 30333 1 . ALA 11 11 30333 1 . ALA 12 12 30333 1 . DAL 13 13 30333 1 . CYS 14 14 30333 1 . NH2 15 15 30333 1 stop_ save_ save_entity_B0I _Entity.Sf_category entity _Entity.Sf_framecode entity_B0I _Entity.Entry_ID 30333 _Entity.ID 2 _Entity.BMRB_code B0I _Entity.Name entity_B0I _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID B0I _Entity.Nonpolymer_comp_label $chem_comp_B0I _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 182.261 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 3,3'-dimethyl-1,1'-biphenyl BMRB 30333 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3,3'-dimethyl-1,1'-biphenyl BMRB 30333 2 B0I 'Three letter code' 30333 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 B0I $chem_comp_B0I 30333 2 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 30333 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30333 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 30333 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30333 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_H00 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_H00 _Chem_comp.Entry_ID 30333 _Chem_comp.ID H00 _Chem_comp.Provenance PDB _Chem_comp.Name '4-sulfanylbutanoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code H00 _Chem_comp.PDB_code H00 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-08-15 _Chem_comp.Modified_date 2017-08-15 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code H00 _Chem_comp.Number_atoms_all 15 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(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 . _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 'C4 H8 O2 S' _Chem_comp.Formula_weight 120.170 _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 6ANF _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(=O)O)CCS SMILES ACDLabs 12.01 30333 H00 C(CC(=O)O)CS SMILES 'OpenEye OEToolkits' 2.0.6 30333 H00 C(CC(=O)O)CS SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30333 H00 DTRIDVOOPAQEEL-UHFFFAOYSA-N InChIKey InChI 1.03 30333 H00 InChI=1S/C4H8O2S/c5-4(6)2-1-3-7/h7H,1-3H2,(H,5,6) InChI InChI 1.03 30333 H00 OC(=O)CCCS SMILES CACTVS 3.385 30333 H00 OC(=O)CCCS SMILES_CANONICAL CACTVS 3.385 30333 H00 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 '4-sulfanylbutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30333 H00 '4-sulfanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30333 H00 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 CA CA CA C1 . C . . N 0 . . . 1 no no . . . . 4.239 . -6.386 . -1.133 . -0.912 -0.789 0.000 1 . 30333 H00 CB CB CB C2 . C . . N 0 . . . 1 no no . . . . 3.131 . -6.686 . -0.141 . 0.333 0.100 -0.000 2 . 30333 H00 CG CG CG C3 . C . . N 0 . . . 1 no no . . . . 2.234 . -5.480 . 0.074 . 1.587 -0.777 0.000 3 . 30333 H00 SD SD SD S1 . S . . N 0 . . . 1 no no . . . . 1.243 . -5.613 . 1.574 . 3.062 0.278 -0.000 4 . 30333 H00 C C C C4 . C . . N 0 . . . 1 no no . . . . 5.236 . -5.412 . -0.536 . -2.147 0.075 -0.000 5 . 30333 H00 O O O O1 . O . . N 0 . . . 1 no no . . . . 5.749 . -5.632 . 0.567 . -2.042 1.278 -0.000 6 . 30333 H00 HA1 HA1 HA1 H1 . H . . N 0 . . . 1 no no . . . . 3.802 . -5.946 . -2.042 . -0.909 -1.419 -0.890 7 . 30333 H00 HA2 HA2 HA2 H2 . H . . N 0 . . . 1 no no . . . . 4.757 . -7.321 . -1.391 . -0.909 -1.419 0.890 8 . 30333 H00 HB1 HB1 HB1 H3 . H . . N 0 . . . 1 no no . . . . 2.524 . -7.519 . -0.525 . 0.330 0.729 -0.890 9 . 30333 H00 HB2 HB2 HB2 H4 . H . . N 0 . . . 1 no no . . . . 3.581 . -6.973 . 0.821 . 0.330 0.729 0.890 10 . 30333 H00 HG1 HG1 HG1 H5 . H . . N 0 . . . 1 no no . . . . 2.864 . -4.581 . 0.146 . 1.590 -1.406 0.890 11 . 30333 H00 HG2 HG2 HG2 H6 . H . . N 0 . . . 1 no no . . . . 1.557 . -5.386 . -0.788 . 1.590 -1.406 -0.890 12 . 30333 H00 H1 H1 H1 H7 . H . . N 0 . . . 1 no no . . . . 0.572 . -4.500 . 1.554 . 4.070 -0.613 0.000 13 . 30333 H00 OXT OXT OXT O2 . O . . N 0 . . . 1 no no . . . . . . . . . . -3.363 -0.493 0.000 14 . 30333 H00 H2 H2 H2 H8 . H . . N 0 . . . 1 no no . . . . . . . . . . -4.125 0.102 -0.000 15 . 30333 H00 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 CA C no N 1 . 30333 H00 2 . SING CA CB no N 2 . 30333 H00 3 . DOUB C O no N 3 . 30333 H00 4 . SING CB CG no N 4 . 30333 H00 5 . SING CG SD no N 5 . 30333 H00 6 . SING CA HA1 no N 6 . 30333 H00 7 . SING CA HA2 no N 7 . 30333 H00 8 . SING CB HB1 no N 8 . 30333 H00 9 . SING CB HB2 no N 9 . 30333 H00 10 . SING CG HG1 no N 10 . 30333 H00 11 . SING CG HG2 no N 11 . 30333 H00 12 . SING SD H1 no N 12 . 30333 H00 13 . SING C OXT no N 13 . 30333 H00 14 . SING OXT H2 no N 14 . 30333 H00 stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30333 _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.Atom_nomenclature_source . _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 30333 NH2 N SMILES ACDLabs 10.04 30333 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30333 NH2 [NH2] SMILES CACTVS 3.341 30333 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30333 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30333 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30333 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 30333 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30333 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 . 30333 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30333 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30333 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 . 30333 NH2 2 . SING N HN2 no N 2 . 30333 NH2 stop_ save_ save_chem_comp_B0I _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B0I _Chem_comp.Entry_ID 30333 _Chem_comp.ID B0I _Chem_comp.Provenance PDB _Chem_comp.Name 3,3'-dimethyl-1,1'-biphenyl _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code B0I _Chem_comp.PDB_code B0I _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-08-15 _Chem_comp.Modified_date 2017-08-15 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code B0I _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 14 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 _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 'C14 H14' _Chem_comp.Formula_weight 182.261 _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 6ANF _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 Cc1cccc(c1)c2cccc(C)c2 SMILES CACTVS 3.385 30333 B0I Cc1cccc(c1)c2cccc(C)c2 SMILES_CANONICAL CACTVS 3.385 30333 B0I Cc1cccc(c1)c2cccc(c2)C SMILES 'OpenEye OEToolkits' 2.0.6 30333 B0I Cc1cccc(c1)c2cccc(c2)C SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 30333 B0I Cc2cc(c1cc(C)ccc1)ccc2 SMILES ACDLabs 12.01 30333 B0I GVEDOIATHPCYGS-UHFFFAOYSA-N InChIKey InChI 1.03 30333 B0I InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 InChI InChI 1.03 30333 B0I 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 1-methyl-3-(3-methylphenyl)benzene 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 30333 B0I 3,3'-dimethyl-1,1'-biphenyl 'SYSTEMATIC NAME' ACDLabs 12.01 30333 B0I 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 CB1 CB1 CB1 C1 . C . . N 0 . . . 1 no no . . . . 0.088 . -6.918 . 1.109 . 4.113 1.469 0.002 1 . 30333 B0I CG1 CG1 CG1 C2 . C . . N 0 . . . 1 yes no . . . . -0.826 . -6.515 . -0.012 . 3.038 0.412 0.002 2 . 30333 B0I CD1 CD1 CD1 C3 . C . . N 0 . . . 1 yes no . . . . -1.479 . -5.295 . 0.014 . 1.708 0.782 0.002 3 . 30333 B0I CD2 CD2 CD2 C4 . C . . N 0 . . . 1 yes no . . . . -1.032 . -7.357 . -1.092 . 3.386 -0.926 -0.002 4 . 30333 B0I CE1 CE1 CE1 C5 . C . . N 0 . . . 1 yes no . . . . -2.320 . -4.922 . -1.014 . 0.716 -0.196 0.002 5 . 30333 B0I CE2 CE2 CE2 C6 . C . . N 0 . . . 1 yes no . . . . -1.871 . -6.990 . -2.124 . 2.405 -1.902 -0.007 6 . 30333 B0I CZ1 CZ1 CZ1 C7 . C . . N 0 . . . 1 yes no . . . . -2.515 . -5.772 . -2.086 . 1.072 -1.543 0.003 7 . 30333 B0I CB2 CB2 CB2 C8 . C . . N 0 . . . 1 no no . . . . -6.309 . -2.327 . 0.158 . -4.113 -1.469 0.002 8 . 30333 B0I CG2 CG2 CG2 C9 . C . . N 0 . . . 1 yes no . . . . -4.916 . -2.406 . -0.404 . -3.038 -0.412 0.002 9 . 30333 B0I CD3 CD3 CD3 C10 . C . . N 0 . . . 1 yes no . . . . -4.246 . -3.616 . -0.454 . -1.708 -0.782 0.002 10 . 30333 B0I CD4 CD4 CD4 C11 . C . . N 0 . . . 1 yes no . . . . -4.280 . -1.274 . -0.887 . -3.386 0.926 -0.003 11 . 30333 B0I CE3 CE3 CE3 C12 . C . . N 0 . . . 1 yes no . . . . -2.969 . -3.699 . -0.973 . -0.716 0.196 0.001 12 . 30333 B0I CE4 CE4 CE4 C13 . C . . N 0 . . . 1 yes no . . . . -3.001 . -1.348 . -1.408 . -2.405 1.902 -0.004 13 . 30333 B0I CZ2 CZ2 CZ2 C14 . C . . N 0 . . . 1 yes no . . . . -2.344 . -2.563 . -1.451 . -1.072 1.543 0.001 14 . 30333 B0I HB11 HB11 HB11 H1 . H . . N 0 . . . 0 no no . . . . 1.111 . -6.578 . 0.889 . 4.371 1.724 1.029 15 . 30333 B0I HB12 HB12 HB12 H2 . H . . N 0 . . . 0 no no . . . . -0.257 . -6.458 . 2.047 . 4.996 1.088 -0.512 16 . 30333 B0I H1 H1 H1 H3 . H . . N 0 . . . 1 no no . . . . 0.080 . -8.013 . 1.213 . 3.748 2.357 -0.513 17 . 30333 B0I HD1 HD1 HD1 H4 . H . . N 0 . . . 1 no no . . . . -1.328 . -4.627 . 0.849 . 1.437 1.827 0.001 18 . 30333 B0I HD2 HD2 HD2 H5 . H . . N 0 . . . 1 no no . . . . -0.530 . -8.313 . -1.127 . 4.428 -1.212 -0.001 19 . 30333 B0I HE2 HE2 HE2 H6 . H . . N 0 . . . 1 no no . . . . -2.023 . -7.656 . -2.960 . 2.682 -2.945 -0.007 20 . 30333 B0I HZ1 HZ1 HZ1 H7 . H . . N 0 . . . 1 no no . . . . -3.171 . -5.482 . -2.893 . 0.307 -2.305 -0.001 21 . 30333 B0I HB22 HB22 HB22 H8 . H . . N 0 . . . 0 no no . . . . -7.040 . -2.488 . -0.648 . -4.372 -1.724 1.029 22 . 30333 B0I H2 H2 H2 H9 . H . . N 0 . . . 1 no no . . . . -6.438 . -3.101 . 0.929 . -4.996 -1.089 -0.512 23 . 30333 B0I HB21 HB21 HB21 H10 . H . . N 0 . . . 0 no no . . . . -6.468 . -1.334 . 0.605 . -3.748 -2.358 -0.512 24 . 30333 B0I HD3 HD3 HD3 H11 . H . . N 0 . . . 1 no no . . . . -4.729 . -4.508 . -0.082 . -1.437 -1.827 0.002 25 . 30333 B0I HD4 HD4 HD4 H12 . H . . N 0 . . . 1 no no . . . . -4.789 . -0.322 . -0.856 . -4.428 1.212 -0.007 26 . 30333 B0I HE4 HE4 HE4 H13 . H . . N 0 . . . 1 no no . . . . -2.516 . -0.458 . -1.781 . -2.682 2.945 -0.009 27 . 30333 B0I HZ2 HZ2 HZ2 H14 . H . . N 0 . . . 1 no no . . . . -1.345 . -2.625 . -1.857 . -0.307 2.305 0.001 28 . 30333 B0I 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 CE2 CZ1 yes N 1 . 30333 B0I 2 . SING CE2 CD2 yes N 2 . 30333 B0I 3 . SING CZ1 CE1 yes N 3 . 30333 B0I 4 . DOUB CZ2 CE4 yes N 4 . 30333 B0I 5 . SING CZ2 CE3 yes N 5 . 30333 B0I 6 . SING CE4 CD4 yes N 6 . 30333 B0I 7 . DOUB CD2 CG1 yes N 7 . 30333 B0I 8 . SING CE1 CE3 no N 8 . 30333 B0I 9 . DOUB CE1 CD1 yes N 9 . 30333 B0I 10 . DOUB CE3 CD3 yes N 10 . 30333 B0I 11 . DOUB CD4 CG2 yes N 11 . 30333 B0I 12 . SING CD3 CG2 yes N 12 . 30333 B0I 13 . SING CG2 CB2 no N 13 . 30333 B0I 14 . SING CG1 CD1 yes N 14 . 30333 B0I 15 . SING CG1 CB1 no N 15 . 30333 B0I 16 . SING CB1 HB11 no N 16 . 30333 B0I 17 . SING CB1 HB12 no N 17 . 30333 B0I 18 . SING CB1 H1 no N 18 . 30333 B0I 19 . SING CD1 HD1 no N 19 . 30333 B0I 20 . SING CD2 HD2 no N 20 . 30333 B0I 21 . SING CE2 HE2 no N 21 . 30333 B0I 22 . SING CZ1 HZ1 no N 22 . 30333 B0I 23 . SING CB2 HB22 no N 23 . 30333 B0I 24 . SING CB2 H2 no N 24 . 30333 B0I 25 . SING CB2 HB21 no N 25 . 30333 B0I 26 . SING CD3 HD3 no N 26 . 30333 B0I 27 . SING CD4 HD4 no N 27 . 30333 B0I 28 . SING CE4 HE4 no N 28 . 30333 B0I 29 . SING CZ2 HZ2 no N 29 . 30333 B0I stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30333 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30333 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30333 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30333 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30333 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30333 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30333 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30333 DAL 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 '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30333 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30333 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30333 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30333 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30333 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30333 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30333 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30333 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30333 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30333 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30333 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30333 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30333 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30333 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30333 DAL 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 . 30333 DAL 2 . SING N H no N 2 . 30333 DAL 3 . SING N H2 no N 3 . 30333 DAL 4 . SING CA CB no N 4 . 30333 DAL 5 . SING CA C no N 5 . 30333 DAL 6 . SING CA HA no N 6 . 30333 DAL 7 . SING CB HB1 no N 7 . 30333 DAL 8 . SING CB HB2 no N 8 . 30333 DAL 9 . SING CB HB3 no N 9 . 30333 DAL 10 . DOUB C O no N 10 . 30333 DAL 11 . SING C OXT no N 11 . 30333 DAL 12 . SING OXT HXT no N 12 . 30333 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30333 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM Capped-strapped peptide A37, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Capped-strapped peptide A37' 'natural abundance' . . 1 $entity_1 . . 0.6 . . mM . . . . 30333 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 30333 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 30333 1 pH 4.0 . pH 30333 1 pressure 1 . atm 30333 1 temperature 308 . K 30333 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30333 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30333 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30333 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30333 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30333 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30333 2 'peak picking' 30333 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30333 _Software.ID 3 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30333 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30333 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30333 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30333 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30333 4 'structure calculation' 30333 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30333 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30333 _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 NMR_spectrometer_1 Bruker AvanceII . 900 . . . 30333 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 30333 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30333 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30333 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30333 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30333 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl protons' . . . . ppm 4.65 internal indirect 0.25144953 . . . . . 30333 1 H 1 water protons . . . . ppm 4.65 internal direct 1.0 . . . . . 30333 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30333 _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 $chem_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' . . . 30333 1 2 '2D 1H-1H TOCSY' . . . 30333 1 3 '2D 1H-13C HSQC' . . . 30333 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.Ambiguity_set_ID _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 H00 HA1 H 1 2.53 0.05 . 1 . . . . A 1 H00 HA1 . 30333 1 2 . 1 1 1 1 H00 HA2 H 1 2.74 0.05 . 1 . . . . A 1 H00 HA2 . 30333 1 3 . 1 1 1 1 H00 HB1 H 1 1.95 0.05 . 1 . . . . A 1 H00 HB1 . 30333 1 4 . 1 1 1 1 H00 HB2 H 1 2.08 0.05 . 1 . . . . A 1 H00 HB2 . 30333 1 5 . 1 1 1 1 H00 HG1 H 1 2.27 0.05 . 1 . . . . A 1 H00 HG1 . 30333 1 6 . 1 1 1 1 H00 HG2 H 1 2.41 0.05 . 1 . . . . A 1 H00 HG2 . 30333 1 7 . 1 1 2 2 THR H H 1 8.57 0.05 . 1 . . . . A 2 THR H . 30333 1 8 . 1 1 2 2 THR HA H 1 4.63 0.05 . 1 . . . . A 2 THR HA . 30333 1 9 . 1 1 2 2 THR HB H 1 4.73 0.05 . 1 . . . . A 2 THR HB . 30333 1 10 . 1 1 2 2 THR HG21 H 1 1.33 0.05 . 1 . . . . A 2 THR HG21 . 30333 1 11 . 1 1 2 2 THR HG22 H 1 1.33 0.05 . 1 . . . . A 2 THR HG22 . 30333 1 12 . 1 1 2 2 THR HG23 H 1 1.33 0.05 . 1 . . . . A 2 THR HG23 . 30333 1 13 . 1 1 2 2 THR CG2 C 13 21.84 0.20 . 1 . . . . A 2 THR CG2 . 30333 1 14 . 1 1 3 3 PRO HA H 1 4.29 0.05 . 1 . . . . A 3 PRO HA . 30333 1 15 . 1 1 3 3 PRO HB2 H 1 1.95 0.05 . 1 . . . . A 3 PRO HB2 . 30333 1 16 . 1 1 3 3 PRO HB3 H 1 2.39 0.05 . 1 . . . . A 3 PRO HB3 . 30333 1 17 . 1 1 3 3 PRO HG2 H 1 2.22 0.05 . 1 . . . . A 3 PRO HG2 . 30333 1 18 . 1 1 3 3 PRO HG3 H 1 2.03 0.05 . 1 . . . . A 3 PRO HG3 . 30333 1 19 . 1 1 3 3 PRO HD2 H 1 3.94 0.05 . 1 . . . . A 3 PRO HD2 . 30333 1 20 . 1 1 3 3 PRO HD3 H 1 3.94 0.05 . 1 . . . . A 3 PRO HD3 . 30333 1 21 . 1 1 3 3 PRO CA C 13 65.95 0.20 . 1 . . . . A 3 PRO CA . 30333 1 22 . 1 1 3 3 PRO CB C 13 31.77 0.20 . 1 . . . . A 3 PRO CB . 30333 1 23 . 1 1 3 3 PRO CG C 13 28.22 0.20 . 1 . . . . A 3 PRO CG . 30333 1 24 . 1 1 3 3 PRO CD C 13 50.31 0.20 . 1 . . . . A 3 PRO CD . 30333 1 25 . 1 1 4 4 ARG H H 1 7.97 0.05 . 1 . . . . A 4 ARG H . 30333 1 26 . 1 1 4 4 ARG HA H 1 3.97 0.05 . 1 . . . . A 4 ARG HA . 30333 1 27 . 1 1 4 4 ARG HB2 H 1 1.87 0.05 . 1 . . . . A 4 ARG HB2 . 30333 1 28 . 1 1 4 4 ARG HB3 H 1 1.87 0.05 . 1 . . . . A 4 ARG HB3 . 30333 1 29 . 1 1 4 4 ARG HG2 H 1 1.59 0.05 . 1 . . . . A 4 ARG HG2 . 30333 1 30 . 1 1 4 4 ARG HG3 H 1 1.73 0.05 . 1 . . . . A 4 ARG HG3 . 30333 1 31 . 1 1 4 4 ARG HD2 H 1 3.21 0.05 . 1 . . . . A 4 ARG HD2 . 30333 1 32 . 1 1 4 4 ARG HD3 H 1 3.21 0.05 . 1 . . . . A 4 ARG HD3 . 30333 1 33 . 1 1 4 4 ARG HE H 1 7.22 0.05 . 1 . . . . A 4 ARG HE . 30333 1 34 . 1 1 4 4 ARG CA C 13 59.50 0.20 . 1 . . . . A 4 ARG CA . 30333 1 35 . 1 1 4 4 ARG CB C 13 29.92 0.20 . 1 . . . . A 4 ARG CB . 30333 1 36 . 1 1 4 4 ARG CG C 13 27.55 0.20 . 1 . . . . A 4 ARG CG . 30333 1 37 . 1 1 5 5 GLN H H 1 7.64 0.05 . 1 . . . . A 5 GLN H . 30333 1 38 . 1 1 5 5 GLN HA H 1 3.82 0.05 . 1 . . . . A 5 GLN HA . 30333 1 39 . 1 1 5 5 GLN HB2 H 1 2.18 0.05 . 1 . . . . A 5 GLN HB2 . 30333 1 40 . 1 1 5 5 GLN HB3 H 1 0.99 0.05 . 1 . . . . A 5 GLN HB3 . 30333 1 41 . 1 1 5 5 GLN HG2 H 1 2.34 0.05 . 1 . . . . A 5 GLN HG2 . 30333 1 42 . 1 1 5 5 GLN HG3 H 1 2.34 0.05 . 1 . . . . A 5 GLN HG3 . 30333 1 43 . 1 1 5 5 GLN HE21 H 1 6.84 0.05 . 1 . . . . A 5 GLN HE21 . 30333 1 44 . 1 1 5 5 GLN HE22 H 1 7.52 0.05 . 1 . . . . A 5 GLN HE22 . 30333 1 45 . 1 1 5 5 GLN CA C 13 58.82 0.20 . 1 . . . . A 5 GLN CA . 30333 1 46 . 1 1 5 5 GLN CB C 13 28.32 0.20 . 1 . . . . A 5 GLN CB . 30333 1 47 . 1 1 5 5 GLN CG C 13 34.98 0.20 . 1 . . . . A 5 GLN CG . 30333 1 48 . 1 1 6 6 ALA H H 1 8.48 0.05 . 1 . . . . A 6 ALA H . 30333 1 49 . 1 1 6 6 ALA HA H 1 3.92 0.05 . 1 . . . . A 6 ALA HA . 30333 1 50 . 1 1 6 6 ALA HB1 H 1 1.31 0.05 . 1 . . . . A 6 ALA HB1 . 30333 1 51 . 1 1 6 6 ALA HB2 H 1 1.31 0.05 . 1 . . . . A 6 ALA HB2 . 30333 1 52 . 1 1 6 6 ALA HB3 H 1 1.31 0.05 . 1 . . . . A 6 ALA HB3 . 30333 1 53 . 1 1 6 6 ALA CA C 13 54.88 0.20 . 1 . . . . A 6 ALA CA . 30333 1 54 . 1 1 6 6 ALA CB C 13 17.94 0.20 . 1 . . . . A 6 ALA CB . 30333 1 55 . 1 1 7 7 ARG H H 1 7.95 0.05 . 1 . . . . A 7 ARG H . 30333 1 56 . 1 1 7 7 ARG HA H 1 3.92 0.05 . 1 . . . . A 7 ARG HA . 30333 1 57 . 1 1 7 7 ARG HB2 H 1 1.89 0.05 . 1 . . . . A 7 ARG HB2 . 30333 1 58 . 1 1 7 7 ARG HB3 H 1 1.89 0.05 . 1 . . . . A 7 ARG HB3 . 30333 1 59 . 1 1 7 7 ARG HG2 H 1 1.58 0.05 . 1 . . . . A 7 ARG HG2 . 30333 1 60 . 1 1 7 7 ARG HG3 H 1 1.84 0.05 . 1 . . . . A 7 ARG HG3 . 30333 1 61 . 1 1 7 7 ARG HD2 H 1 3.16 0.05 . 1 . . . . A 7 ARG HD2 . 30333 1 62 . 1 1 7 7 ARG HD3 H 1 3.23 0.05 . 1 . . . . A 7 ARG HD3 . 30333 1 63 . 1 1 7 7 ARG HE H 1 7.28 0.05 . 1 . . . . A 7 ARG HE . 30333 1 64 . 1 1 7 7 ARG CA C 13 59.44 0.20 . 1 . . . . A 7 ARG CA . 30333 1 65 . 1 1 7 7 ARG CB C 13 30.26 0.20 . 1 . . . . A 7 ARG CB . 30333 1 66 . 1 1 7 7 ARG CG C 13 27.86 0.20 . 1 . . . . A 7 ARG CG . 30333 1 67 . 1 1 8 8 ALA H H 1 7.66 0.05 . 1 . . . . A 8 ALA H . 30333 1 68 . 1 1 8 8 ALA HA H 1 4.12 0.05 . 1 . . . . A 8 ALA HA . 30333 1 69 . 1 1 8 8 ALA HB1 H 1 1.58 0.05 . 1 . . . . A 8 ALA HB1 . 30333 1 70 . 1 1 8 8 ALA HB2 H 1 1.58 0.05 . 1 . . . . A 8 ALA HB2 . 30333 1 71 . 1 1 8 8 ALA HB3 H 1 1.58 0.05 . 1 . . . . A 8 ALA HB3 . 30333 1 72 . 1 1 8 8 ALA CA C 13 54.74 0.20 . 1 . . . . A 8 ALA CA . 30333 1 73 . 1 1 8 8 ALA CB C 13 17.83 0.20 . 1 . . . . A 8 ALA CB . 30333 1 74 . 1 1 9 9 ALA H H 1 8.19 0.05 . 1 . . . . A 9 ALA H . 30333 1 75 . 1 1 9 9 ALA HA H 1 2.98 0.05 . 1 . . . . A 9 ALA HA . 30333 1 76 . 1 1 9 9 ALA HB1 H 1 0.92 0.05 . 1 . . . . A 9 ALA HB1 . 30333 1 77 . 1 1 9 9 ALA HB2 H 1 0.92 0.05 . 1 . . . . A 9 ALA HB2 . 30333 1 78 . 1 1 9 9 ALA HB3 H 1 0.92 0.05 . 1 . . . . A 9 ALA HB3 . 30333 1 79 . 1 1 9 9 ALA CA C 13 54.55 0.20 . 1 . . . . A 9 ALA CA . 30333 1 80 . 1 1 9 9 ALA CB C 13 17.95 0.20 . 1 . . . . A 9 ALA CB . 30333 1 81 . 1 1 10 10 ARG H H 1 7.75 0.05 . 1 . . . . A 10 ARG H . 30333 1 82 . 1 1 10 10 ARG HA H 1 4.05 0.05 . 1 . . . . A 10 ARG HA . 30333 1 83 . 1 1 10 10 ARG HB2 H 1 1.87 0.05 . 1 . . . . A 10 ARG HB2 . 30333 1 84 . 1 1 10 10 ARG HB3 H 1 1.87 0.05 . 1 . . . . A 10 ARG HB3 . 30333 1 85 . 1 1 10 10 ARG HG2 H 1 1.59 0.05 . 1 . . . . A 10 ARG HG2 . 30333 1 86 . 1 1 10 10 ARG HG3 H 1 1.76 0.05 . 1 . . . . A 10 ARG HG3 . 30333 1 87 . 1 1 10 10 ARG HD2 H 1 3.17 0.05 . 1 . . . . A 10 ARG HD2 . 30333 1 88 . 1 1 10 10 ARG HD3 H 1 3.21 0.05 . 1 . . . . A 10 ARG HD3 . 30333 1 89 . 1 1 10 10 ARG HE H 1 7.25 0.05 . 1 . . . . A 10 ARG HE . 30333 1 90 . 1 1 10 10 ARG CA C 13 58.95 0.20 . 1 . . . . A 10 ARG CA . 30333 1 91 . 1 1 10 10 ARG CB C 13 30.13 0.20 . 1 . . . . A 10 ARG CB . 30333 1 92 . 1 1 10 10 ARG CG C 13 27.57 0.20 . 1 . . . . A 10 ARG CG . 30333 1 93 . 1 1 11 11 ALA H H 1 7.79 0.05 . 1 . . . . A 11 ALA H . 30333 1 94 . 1 1 11 11 ALA HA H 1 4.14 0.05 . 1 . . . . A 11 ALA HA . 30333 1 95 . 1 1 11 11 ALA HB1 H 1 1.48 0.05 . 1 . . . . A 11 ALA HB1 . 30333 1 96 . 1 1 11 11 ALA HB2 H 1 1.48 0.05 . 1 . . . . A 11 ALA HB2 . 30333 1 97 . 1 1 11 11 ALA HB3 H 1 1.48 0.05 . 1 . . . . A 11 ALA HB3 . 30333 1 98 . 1 1 11 11 ALA CA C 13 54.41 0.20 . 1 . . . . A 11 ALA CA . 30333 1 99 . 1 1 11 11 ALA CB C 13 18.07 0.20 . 1 . . . . A 11 ALA CB . 30333 1 100 . 1 1 12 12 ALA H H 1 7.54 0.05 . 1 . . . . A 12 ALA H . 30333 1 101 . 1 1 12 12 ALA HA H 1 4.41 0.05 . 1 . . . . A 12 ALA HA . 30333 1 102 . 1 1 12 12 ALA HB1 H 1 1.66 0.05 . 1 . . . . A 12 ALA HB1 . 30333 1 103 . 1 1 12 12 ALA HB2 H 1 1.66 0.05 . 1 . . . . A 12 ALA HB2 . 30333 1 104 . 1 1 12 12 ALA HB3 H 1 1.66 0.05 . 1 . . . . A 12 ALA HB3 . 30333 1 105 . 1 1 12 12 ALA CA C 13 52.10 0.20 . 1 . . . . A 12 ALA CA . 30333 1 106 . 1 1 12 12 ALA CB C 13 20.12 0.20 . 1 . . . . A 12 ALA CB . 30333 1 107 . 1 1 13 13 DAL H H 1 7.53 0.05 . 1 . . . . A 13 DAL H . 30333 1 108 . 1 1 13 13 DAL CA C 13 53.43 0.20 . 1 . . . . A 13 DAL CA . 30333 1 109 . 1 1 13 13 DAL CB C 13 19.59 0.20 . 1 . . . . A 13 DAL CB . 30333 1 110 . 1 1 13 13 DAL HA H 1 4.33 0.05 . 1 . . . . A 13 DAL HA . 30333 1 111 . 1 1 13 13 DAL HB1 H 1 1.49 0.05 . 1 . . . . A 13 DAL HB1 . 30333 1 112 . 1 1 13 13 DAL HB2 H 1 1.49 0.05 . 1 . . . . A 13 DAL HB2 . 30333 1 113 . 1 1 13 13 DAL HB3 H 1 1.49 0.05 . 1 . . . . A 13 DAL HB3 . 30333 1 114 . 1 1 14 14 CYS HA H 1 4.62 0.05 . 1 . . . . A 14 CYS HA . 30333 1 115 . 1 1 14 14 CYS HB2 H 1 2.79 0.05 . 1 . . . . A 14 CYS HB2 . 30333 1 116 . 1 1 14 14 CYS HB3 H 1 2.79 0.05 . 1 . . . . A 14 CYS HB3 . 30333 1 117 . 1 1 14 14 CYS CB C 13 35.58 0.20 . 1 . . . . A 14 CYS CB . 30333 1 118 . 1 1 15 15 NH2 HN1 H 1 8.13 0.05 . 1 . . . . A 15 NH2 HN1 . 30333 1 119 . 2 2 1 1 B0I HB12 H 1 3.64 0.05 . 1 . . . . A 101 B0I HB12 . 30333 1 120 . 2 2 1 1 B0I HB11 H 1 3.75 0.05 . 1 . . . . A 101 B0I HB11 . 30333 1 121 . 2 2 1 1 B0I HD1 H 1 7.29 0.05 . 1 . . . . A 101 B0I HD1 . 30333 1 122 . 2 2 1 1 B0I HD2 H 1 7.12 0.05 . 1 . . . . A 101 B0I HD2 . 30333 1 stop_ save_