data_4601 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4601 _Entry.Title ; Solution structure of the channel-former Zervamicin IIB (peptaibol antibiotic) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2015-08-11 _Entry.Original_release_date 2015-08-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.81 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 T. Balashova . A. . . 4601 2 Z. Shenkarev . O. . . 4601 3 A. Tagaev . A. . . 4601 4 T. Ovchinnikova . V. . . 4601 5 J. Raap . . . . 4601 6 A. Arseniev . S. . . 4601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4601 coupling_constants 1 4601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 4601 '15N chemical shifts' 16 4601 '1H chemical shifts' 114 4601 'coupling constants' 59 4601 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 4 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 4601 3 . . 2003-01-06 . update author 'update of chemical shifts and coupling constants' 4601 2 . . 2001-02-15 . original author 'original release' 4601 1 . . 2008-03-24 . original author . 4601 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4601 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20145059 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR Structure of the Channel-Former Zervamicin IIB in Isotropic Solvents ; _Citation.Status published _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 . _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 333 _Citation.Page_last 336 _Citation.Year 2000 _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 T. Balashova . A. . . 4601 1 2 Z. Shenkarev . O. . . 4601 1 3 A. Tagaev . A. . . 4601 1 4 T. Ovchinnikova . V. . . 4601 1 5 J. Raap . . . . 4601 1 6 A. Arseniev . S. . . 4601 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 4601 1 antibiotic 4601 1 'bent helix' 4601 1 'channel former' 4601 1 peptaibol 4601 1 zervamicin 4601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Zervamicin_IIB _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Zervamicin_IIB _Assembly.Entry_ID 4601 _Assembly.ID 1 _Assembly.Name 'Zervamicin IIB' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4601 1 stop_ 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 'Zervamicin IIB' 1 $Zervamicin_IIB . . . native . . . . . 4601 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1DLZ . . . . . . 4601 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Zervamicin IIB' abbreviation 4601 1 'Zervamicin IIB' system 4601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Zervamicin_IIB _Entity.Sf_category entity _Entity.Sf_framecode Zervamicin_IIB _Entity.Entry_ID 4601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Zervamicin IIB' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XWIQXITXLXXQXXXPX ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Zervamicin IIB' abbreviation 4601 1 'Zervamicin IIB' common 4601 1 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 2 ACE . 4601 1 2 3 TRP . 4601 1 3 4 ILE . 4601 1 4 5 GLN . 4601 1 5 6 DIV . 4601 1 6 7 ILE . 4601 1 7 8 THR . 4601 1 8 9 AIB . 4601 1 9 10 LEU . 4601 1 10 11 AIB . 4601 1 11 12 HYP . 4601 1 12 13 GLN . 4601 1 13 14 AIB . 4601 1 14 15 HYP . 4601 1 15 16 AIB . 4601 1 16 17 PRO . 4601 1 17 18 PHL . 4601 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 4601 1 . TRP 2 2 4601 1 . ILE 3 3 4601 1 . GLN 4 4 4601 1 . DIV 5 5 4601 1 . ILE 6 6 4601 1 . THR 7 7 4601 1 . AIB 8 8 4601 1 . LEU 9 9 4601 1 . AIB 10 10 4601 1 . HYP 11 11 4601 1 . GLN 12 12 4601 1 . AIB 13 13 4601 1 . HYP 14 14 4601 1 . AIB 15 15 4601 1 . PRO 16 16 4601 1 . PHL 17 17 4601 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 4601 _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 $Zervamicin_IIB . 118885 organism . 'Emericellopsis salmosynnemata' 'Emericellopsis salmosynnemata' . . Eukaryota Fungi Emericellopsis salmosynnemata . . . . . . . . . . . . . 4601 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 4601 _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 $Zervamicin_IIB . 'purified from the natural source' 'Emericellopsis salmosynnemata' 'Emericellopsis salmosynnemata' . . Emericellopsis salmosynnemata '336 IMI 58330' . . . . . . . . . 4601 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DIV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DIV _Chem_comp.Entry_ID 4601 _Chem_comp.ID DIV _Chem_comp.Provenance PDB _Chem_comp.Name D-ISOVALINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DIV _Chem_comp.PDB_code DIV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code DIV _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/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 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1JOH _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 CCC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4601 DIV CC[C@@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4601 DIV CC[C@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4601 DIV CC[C](C)(N)C(O)=O SMILES CACTVS 3.341 4601 DIV GCHPUFAZSONQIV-RXMQYKEDSA-N InChIKey InChI 1.03 4601 DIV InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1 InChI InChI 1.03 4601 DIV O=C(O)C(N)(C)CC SMILES ACDLabs 10.04 4601 DIV 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-amino-2-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4601 DIV D-isovaline 'SYSTEMATIC NAME' ACDLabs 10.04 4601 DIV 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 . . . . -4.148 . 11.862 . 7.933 . 0.419 1.403 -0.780 1 . 4601 DIV CA CA CA CA . C . . R 0 . . . 1 no no . . . . -5.419 . 11.605 . 8.616 . 0.231 0.232 0.088 2 . 4601 DIV CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . -6.309 . 10.714 . 7.757 . 1.193 -0.879 -0.339 3 . 4601 DIV CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . -5.691 . 9.373 . 7.401 . 2.634 -0.380 -0.219 4 . 4601 DIV CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . -5.067 . 10.879 . 9.967 . 0.516 0.623 1.539 5 . 4601 DIV C C C C . C . . N 0 . . . 1 no no . . . . -6.229 . 12.824 . 8.969 . -1.189 -0.259 -0.031 6 . 4601 DIV O O O O . O . . N 0 . . . 1 no no . . . . -7.475 . 12.754 . 8.957 . -1.426 -1.442 0.031 7 . 4601 DIV OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.190 0.618 -0.206 8 . 4601 DIV H H H 1HN . H . . N 0 . . . 1 no no . . . . -4.305 . 11.921 . 6.947 . 1.401 1.632 -0.749 9 . 4601 DIV H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -3.762 . 12.724 . 8.261 . 0.221 1.100 -1.722 10 . 4601 DIV HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . -7.236 . 10.521 . 8.317 . 0.990 -1.157 -1.374 11 . 4601 DIV HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . -6.476 . 11.249 . 6.810 . 1.053 -1.747 0.304 12 . 4601 DIV HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 no no . . . . -5.542 . 9.315 . 6.313 . 2.773 0.488 -0.862 13 . 4601 DIV HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 no no . . . . -4.721 . 9.270 . 7.910 . 2.837 -0.102 0.816 14 . 4601 DIV HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 no no . . . . -6.363 . 8.563 . 7.722 . 3.319 -1.172 -0.523 15 . 4601 DIV HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . -4.985 . 9.796 . 9.791 . 1.543 0.978 1.625 16 . 4601 DIV HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . -4.110 . 11.262 . 10.350 . -0.169 1.414 1.844 17 . 4601 DIV HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . -5.861 . 11.071 . 10.704 . 0.376 -0.246 2.183 18 . 4601 DIV HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.101 0.303 -0.282 19 . 4601 DIV 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 . 4601 DIV 2 . SING N H no N 2 . 4601 DIV 3 . SING N H2 no N 3 . 4601 DIV 4 . SING CA CB1 no N 4 . 4601 DIV 5 . SING CA CB2 no N 5 . 4601 DIV 6 . SING CA C no N 6 . 4601 DIV 7 . SING CB1 CG1 no N 7 . 4601 DIV 8 . SING CB1 HB11 no N 8 . 4601 DIV 9 . SING CB1 HB12 no N 9 . 4601 DIV 10 . SING CG1 HG11 no N 10 . 4601 DIV 11 . SING CG1 HG12 no N 11 . 4601 DIV 12 . SING CG1 HG13 no N 12 . 4601 DIV 13 . SING CB2 HB21 no N 13 . 4601 DIV 14 . SING CB2 HB22 no N 14 . 4601 DIV 15 . SING CB2 HB23 no N 15 . 4601 DIV 16 . DOUB C O no N 16 . 4601 DIV 17 . SING C OXT no N 17 . 4601 DIV 18 . SING OXT HXT no N 18 . 4601 DIV stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 4601 _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 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 4601 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 4601 ACE CC=O SMILES_CANONICAL CACTVS 3.341 4601 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4601 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 4601 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 4601 ACE O=CC SMILES ACDLabs 10.04 4601 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 4601 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4601 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 . 4601 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 4601 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 4601 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 4601 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 4601 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 4601 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 4601 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 . 4601 ACE 2 . SING C CH3 no N 2 . 4601 ACE 3 . SING C H no N 3 . 4601 ACE 4 . SING CH3 H1 no N 4 . 4601 ACE 5 . SING CH3 H2 no N 5 . 4601 ACE 6 . SING CH3 H3 no N 6 . 4601 ACE stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 4601 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _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 ALA _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 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4601 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4601 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 4601 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4601 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 4601 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 4601 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 4601 AIB 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-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4601 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 4601 AIB 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 . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 4601 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 4601 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 4601 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 4601 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 4601 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 4601 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 4601 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 4601 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 4601 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 4601 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 4601 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 4601 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 4601 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 4601 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 4601 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 4601 AIB 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 . 4601 AIB 2 . SING N H no N 2 . 4601 AIB 3 . SING N H2 no N 3 . 4601 AIB 4 . SING CA C no N 4 . 4601 AIB 5 . SING CA CB1 no N 5 . 4601 AIB 6 . SING CA CB2 no N 6 . 4601 AIB 7 . DOUB C O no N 7 . 4601 AIB 8 . SING C OXT no N 8 . 4601 AIB 9 . SING OXT HO2 no N 9 . 4601 AIB 10 . SING CB1 HB11 no N 10 . 4601 AIB 11 . SING CB1 HB12 no N 11 . 4601 AIB 12 . SING CB1 HB13 no N 12 . 4601 AIB 13 . SING CB2 HB21 no N 13 . 4601 AIB 14 . SING CB2 HB22 no N 14 . 4601 AIB 15 . SING CB2 HB23 no N 15 . 4601 AIB stop_ save_ save_chem_comp_PHL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PHL _Chem_comp.Entry_ID 4601 _Chem_comp.ID PHL _Chem_comp.Provenance PDB _Chem_comp.Name L-PHENYLALANINOL _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PHL _Chem_comp.PDB_code PHL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code PHL _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PHE _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 'C9 H13 N O' _Chem_comp.Formula_weight 151.206 _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 1JOH _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=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1 InChI InChI 1.03 4601 PHL N[C@H](CO)Cc1ccccc1 SMILES_CANONICAL CACTVS 3.341 4601 PHL N[CH](CO)Cc1ccccc1 SMILES CACTVS 3.341 4601 PHL OCC(N)Cc1ccccc1 SMILES ACDLabs 10.04 4601 PHL STVVMTBJNDTZBF-VIFPVBQESA-N InChIKey InChI 1.03 4601 PHL c1ccc(cc1)CC(CO)N SMILES 'OpenEye OEToolkits' 1.5.0 4601 PHL c1ccc(cc1)C[C@@H](CO)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4601 PHL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-phenyl-propan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4601 PHL (2S)-2-amino-3-phenylpropan-1-ol 'SYSTEMATIC NAME' ACDLabs 10.04 4601 PHL 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 . . . . -10.941 . 16.569 . 8.676 . 1.494 1.299 0.569 1 . 4601 PHL CA CA CA CA . C . . S 0 . . . 1 no no . . . . -11.446 . 17.174 . 9.928 . 1.603 -0.089 0.101 2 . 4601 PHL C C C C . C . . N 0 . . . 1 no no . . . . -11.017 . 18.626 . 10.000 . 3.022 -0.343 -0.414 3 . 4601 PHL O O O O . O . . N 0 . . . 1 no no . . . . -11.698 . 19.267 . 11.032 . 3.948 -0.235 0.669 4 . 4601 PHL CB CB CB CB . C . . N 0 . . . 1 no no . . . . -10.894 . 16.353 . 11.096 . 0.600 -0.326 -1.030 5 . 4601 PHL CG CG CG CG . C . . N 0 . . . 1 yes no . . . . -11.366 . 14.934 . 11.120 . -0.802 -0.196 -0.494 6 . 4601 PHL CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . -12.662 . 14.608 . 11.496 . -1.434 1.033 -0.503 7 . 4601 PHL CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . -10.525 . 13.900 . 10.713 . -1.458 -1.307 0.002 8 . 4601 PHL CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 yes no . . . . -13.121 . 13.312 . 11.481 . -2.720 1.152 -0.011 9 . 4601 PHL CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . -10.955 . 12.597 . 10.731 . -2.744 -1.188 0.495 10 . 4601 PHL CZ CZ CZ CZ . C . . N 0 . . . 1 yes no . . . . -12.240 . 12.287 . 11.124 . -3.374 0.042 0.490 11 . 4601 PHL H H H HN1 . H . . N 0 . . . 1 no no . . . . -10.827 . 17.281 . 7.983 . 1.688 1.949 -0.178 12 . 4601 PHL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . -10.060 . 16.130 . 8.850 . 0.586 1.474 0.973 13 . 4601 PHL HA HA HA HA . H . . N 0 . . . 1 no no . . . . -12.545 . 17.160 . 9.968 . 1.389 -0.769 0.925 14 . 4601 PHL HC1 HC1 HC1 H1 . H . . N 0 . . . 1 no no . . . . -9.935 . 18.678 . 10.189 . 3.079 -1.344 -0.842 15 . 4601 PHL HC2 HC2 HC2 H2 . H . . N 0 . . . 1 no no . . . . -11.250 . 19.122 . 9.046 . 3.269 0.394 -1.178 16 . 4601 PHL HO HO HO HO . H . . N 0 . . . 1 no no . . . . -11.106 . 19.413 . 11.760 . 4.869 -0.385 0.416 17 . 4601 PHL HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -9.797 . 16.345 . 11.017 . 0.758 0.412 -1.817 18 . 4601 PHL HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -11.256 . 16.827 . 12.020 . 0.742 -1.327 -1.437 19 . 4601 PHL HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . -13.330 . 15.396 . 11.810 . -0.923 1.900 -0.894 20 . 4601 PHL HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . -9.523 . 14.127 . 10.380 . -0.966 -2.269 0.005 21 . 4601 PHL HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . -14.145 . 13.090 . 11.741 . -3.214 2.113 -0.017 22 . 4601 PHL HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . -10.281 . 11.807 . 10.435 . -3.257 -2.056 0.882 23 . 4601 PHL HZ HZ HZ HZ . H . . N 0 . . . 1 no no . . . . -12.564 . 11.257 . 11.156 . -4.379 0.136 0.875 24 . 4601 PHL 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 . 4601 PHL 2 . SING N H no N 2 . 4601 PHL 3 . SING N H2 no N 3 . 4601 PHL 4 . SING CA C no N 4 . 4601 PHL 5 . SING CA CB no N 5 . 4601 PHL 6 . SING CA HA no N 6 . 4601 PHL 7 . SING C O no N 7 . 4601 PHL 8 . SING C HC1 no N 8 . 4601 PHL 9 . SING C HC2 no N 9 . 4601 PHL 10 . SING O HO no N 10 . 4601 PHL 11 . SING CB CG no N 11 . 4601 PHL 12 . SING CB HB2 no N 12 . 4601 PHL 13 . SING CB HB3 no N 13 . 4601 PHL 14 . DOUB CG CD1 yes N 14 . 4601 PHL 15 . SING CG CD2 yes N 15 . 4601 PHL 16 . SING CD1 CE1 yes N 16 . 4601 PHL 17 . SING CD1 HD1 no N 17 . 4601 PHL 18 . DOUB CD2 CE2 yes N 18 . 4601 PHL 19 . SING CD2 HD2 no N 19 . 4601 PHL 20 . DOUB CE1 CZ yes N 20 . 4601 PHL 21 . SING CE1 HE1 no N 21 . 4601 PHL 22 . SING CE2 CZ yes N 22 . 4601 PHL 23 . SING CE2 HE2 no N 23 . 4601 PHL 24 . SING CZ HZ no N 24 . 4601 PHL stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 4601 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PRO _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4601 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4601 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 4601 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 4601 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 4601 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 4601 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 4601 HYP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4601 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 4601 HYP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 4601 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 4601 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 4601 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 4601 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 4601 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 4601 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 4601 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 4601 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 4601 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 4601 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 4601 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 4601 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 4601 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 4601 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 4601 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 4601 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 4601 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 4601 HYP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4601 HYP 2 . SING N CD no N 2 . 4601 HYP 3 . SING N H no N 3 . 4601 HYP 4 . SING CA C no N 4 . 4601 HYP 5 . SING CA CB no N 5 . 4601 HYP 6 . SING CA HA no N 6 . 4601 HYP 7 . DOUB C O no N 7 . 4601 HYP 8 . SING C OXT no N 8 . 4601 HYP 9 . SING CB CG no N 9 . 4601 HYP 10 . SING CB HB2 no N 10 . 4601 HYP 11 . SING CB HB3 no N 11 . 4601 HYP 12 . SING CG CD no N 12 . 4601 HYP 13 . SING CG OD1 no N 13 . 4601 HYP 14 . SING CG HG no N 14 . 4601 HYP 15 . SING CD HD22 no N 15 . 4601 HYP 16 . SING CD HD23 no N 16 . 4601 HYP 17 . SING OD1 HD1 no N 17 . 4601 HYP 18 . SING OXT HXT no N 18 . 4601 HYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4601 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Zervamicin IIB' . . . 1 $Zervamicin_IIB . . 10 . . mM . . . . 4601 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4601 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Zervamicin IIB' [U-15N] . . 1 $Zervamicin_IIB . . 3 . . mM . . . . 4601 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4601 _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 5.8 . n/a 4601 1 pressure 1 . atm 4601 1 temperature 303 . K 4601 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4601 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'guntert, mumenthaler' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure solution' 4601 1 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 4601 _Software.ID 2 _Software.Name DISCOVER _Software.Version 3.1 _Software.Details 'insight II/95' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4601 2 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 4601 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4601 _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 VARIAN UNITY . 600 . . . 4601 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 4601 _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 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4601 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4601 1 3 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4601 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4601 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 MeOH 'methyl protons' . . . . ppm 3.30 internal direct 1.0 internal . . . . 4601 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 4601 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 2.09 0.003 . 1 . . . . . . . . 4601 1 2 . 1 1 1 1 ACE H2 H 1 2.09 0.003 . 1 . . . . . . . . 4601 1 3 . 1 1 1 1 ACE H3 H 1 2.09 0.003 . 1 . . . . . . . . 4601 1 4 . 1 1 1 1 ACE C2 C 13 23.87 0.1 . 1 . . . . . . . . 4601 1 5 . 1 1 1 1 ACE C1 C 13 176.04 0.1 . 1 . . . . . . . . 4601 1 6 . 1 1 2 2 TRP HA H 1 4.47 0.003 . 1 . . . . . . . . 4601 1 7 . 1 1 2 2 TRP CA C 13 59.36 0.1 . 1 . . . . . . . . 4601 1 8 . 1 1 2 2 TRP C C 13 177.09 0.1 . 1 . . . . . . . . 4601 1 9 . 1 1 2 2 TRP N N 15 125.94 0.1 . 1 . . . . . . . . 4601 1 10 . 1 1 2 2 TRP H H 1 8.19 0.003 . 1 . . . . . . . . 4601 1 11 . 1 1 2 2 TRP HB2 H 1 3.24 0.002 . 2 . . . . . . . . 4601 1 12 . 1 1 2 2 TRP HB3 H 1 3.27 0.002 . 2 . . . . . . . . 4601 1 13 . 1 1 2 2 TRP CB C 13 28.97 0.1 . 1 . . . . . . . . 4601 1 14 . 1 1 2 2 TRP HD1 H 1 7.24 0.002 . 1 . . . . . . . . 4601 1 15 . 1 1 2 2 TRP CD1 C 13 125.82 0.1 . 1 . . . . . . . . 4601 1 16 . 1 1 2 2 TRP HE3 H 1 7.49 0.001 . 1 . . . . . . . . 4601 1 17 . 1 1 2 2 TRP CE3 C 13 120.33 0.1 . 1 . . . . . . . . 4601 1 18 . 1 1 2 2 TRP HZ3 H 1 6.98 0.001 . 1 . . . . . . . . 4601 1 19 . 1 1 2 2 TRP CZ3 C 13 120.65 0.1 . 1 . . . . . . . . 4601 1 20 . 1 1 2 2 TRP HE1 H 1 10.41 0.002 . 1 . . . . . . . . 4601 1 21 . 1 1 2 2 TRP HH2 H 1 7.08 0.001 . 1 . . . . . . . . 4601 1 22 . 1 1 2 2 TRP CH2 C 13 123.72 0.001 . 1 . . . . . . . . 4601 1 23 . 1 1 2 2 TRP HZ2 H 1 7.32 0.001 . 1 . . . . . . . . 4601 1 24 . 1 1 2 2 TRP CZ2 C 13 113.70 0.1 . 1 . . . . . . . . 4601 1 25 . 1 1 2 2 TRP NE1 N 15 127.66 0.1 . 1 . . . . . . . . 4601 1 26 . 1 1 3 3 ILE H H 1 7.92 0.002 . 1 . . . . . . . . 4601 1 27 . 1 1 3 3 ILE CA C 13 63.35 0.1 . 1 . . . . . . . . 4601 1 28 . 1 1 3 3 ILE C C 13 177.54 0.1 . 1 . . . . . . . . 4601 1 29 . 1 1 3 3 ILE N N 15 117.34 0.1 . 1 . . . . . . . . 4601 1 30 . 1 1 3 3 ILE HA H 1 3.69 0.002 . 1 . . . . . . . . 4601 1 31 . 1 1 3 3 ILE HB H 1 1.67 0.002 . 1 . . . . . . . . 4601 1 32 . 1 1 3 3 ILE CB C 13 37.56 0.1 . 1 . . . . . . . . 4601 1 33 . 1 1 3 3 ILE HG12 H 1 0.92 0.000 . 2 . . . . . . . . 4601 1 34 . 1 1 3 3 ILE HG13 H 1 1.23 0.000 . 2 . . . . . . . . 4601 1 35 . 1 1 3 3 ILE CG1 C 13 28.28 0.1 . 1 . . . . . . . . 4601 1 36 . 1 1 3 3 ILE HG21 H 1 0.81 0.003 . 1 . . . . . . . . 4601 1 37 . 1 1 3 3 ILE HG22 H 1 0.81 0.003 . 1 . . . . . . . . 4601 1 38 . 1 1 3 3 ILE HG23 H 1 0.81 0.003 . 1 . . . . . . . . 4601 1 39 . 1 1 3 3 ILE CG2 C 13 17.03 0.1 . 1 . . . . . . . . 4601 1 40 . 1 1 3 3 ILE HD11 H 1 0.82 0.003 . 1 . . . . . . . . 4601 1 41 . 1 1 3 3 ILE HD12 H 1 0.82 0.003 . 1 . . . . . . . . 4601 1 42 . 1 1 3 3 ILE HD13 H 1 0.82 0.003 . 1 . . . . . . . . 4601 1 43 . 1 1 3 3 ILE CD1 C 13 12.37 0.1 . 1 . . . . . . . . 4601 1 44 . 1 1 4 4 GLN H H 1 8.20 0.002 . 1 . . . . . . . . 4601 1 45 . 1 1 4 4 GLN HA H 1 3.91 0.002 . 1 . . . . . . . . 4601 1 46 . 1 1 4 4 GLN CA C 13 60.30 0.1 . 1 . . . . . . . . 4601 1 47 . 1 1 4 4 GLN C C 13 176.11 0.1 . 1 . . . . . . . . 4601 1 48 . 1 1 4 4 GLN N N 15 121.92 0.1 . 1 . . . . . . . . 4601 1 49 . 1 1 4 4 GLN HB2 H 1 2.22 0.010 . 1 . . . . . . . . 4601 1 50 . 1 1 4 4 GLN HB3 H 1 1.98 0.007 . 1 . . . . . . . . 4601 1 51 . 1 1 4 4 GLN CB C 13 27.91 0.1 . 1 . . . . . . . . 4601 1 52 . 1 1 4 4 GLN HG2 H 1 2.30 0.012 . 2 . . . . . . . . 4601 1 53 . 1 1 4 4 GLN HG3 H 1 2.48 0.012 . 2 . . . . . . . . 4601 1 54 . 1 1 4 4 GLN CG C 13 34.42 0.1 . 1 . . . . . . . . 4601 1 55 . 1 1 4 4 GLN CD C 13 178.80 0.1 . 1 . . . . . . . . 4601 1 56 . 1 1 4 4 GLN HE21 H 1 7.58 0.012 . 1 . . . . . . . . 4601 1 57 . 1 1 4 4 GLN HE22 H 1 6.87 0.012 . 1 . . . . . . . . 4601 1 58 . 1 1 4 4 GLN NE2 N 15 107.21 0.1 . 1 . . . . . . . . 4601 1 59 . 1 1 5 5 DIV H H 1 7.97 0.002 . 1 . . . . . . . . 4601 1 60 . 1 1 5 5 DIV HB12 H 1 1.70 0.006 . 2 . . . . . . . . 4601 1 61 . 1 1 5 5 DIV HB13 H 1 2.27 0.007 . 2 . . . . . . . . 4601 1 62 . 1 1 5 5 DIV CB1 C 13 27.91 0.1 . 1 . . . . . . . . 4601 1 63 . 1 1 5 5 DIV C C 13 179.59 0.1 . 1 . . . . . . . . 4601 1 64 . 1 1 5 5 DIV N N 15 124.92 0.1 . 1 . . . . . . . . 4601 1 65 . 1 1 5 5 DIV HB2 H 1 1.44 0.002 . 1 . . . . . . . . 4601 1 66 . 1 1 5 5 DIV CB2 C 13 24.39 0.002 . 1 . . . . . . . . 4601 1 67 . 1 1 5 5 DIV HG H 1 0.78 0.001 . 1 . . . . . . . . 4601 1 68 . 1 1 5 5 DIV CG C 13 8.91 0.1 . 1 . . . . . . . . 4601 1 69 . 1 1 6 6 ILE H H 1 7.82 0.001 . 1 . . . . . . . . 4601 1 70 . 1 1 6 6 ILE N N 15 112.85 0.1 . 1 . . . . . . . . 4601 1 71 . 1 1 6 6 ILE HA H 1 3.83 0.002 . 1 . . . . . . . . 4601 1 72 . 1 1 6 6 ILE CA C 13 63.82 0.1 . 1 . . . . . . . . 4601 1 73 . 1 1 6 6 ILE C C 13 177.24 0.1 . 1 . . . . . . . . 4601 1 74 . 1 1 6 6 ILE HB H 1 1.87 0.003 . 1 . . . . . . . . 4601 1 75 . 1 1 6 6 ILE CB C 13 37.91 0.1 . 1 . . . . . . . . 4601 1 76 . 1 1 6 6 ILE HG21 H 1 0.90 0.002 . 1 . . . . . . . . 4601 1 77 . 1 1 6 6 ILE HG22 H 1 0.90 0.002 . 1 . . . . . . . . 4601 1 78 . 1 1 6 6 ILE HG23 H 1 0.90 0.002 . 1 . . . . . . . . 4601 1 79 . 1 1 6 6 ILE CG2 C 13 17.38 0.1 . 1 . . . . . . . . 4601 1 80 . 1 1 6 6 ILE HG12 H 1 1.32 0.001 . 2 . . . . . . . . 4601 1 81 . 1 1 6 6 ILE HG13 H 1 1.58 0.000 . 2 . . . . . . . . 4601 1 82 . 1 1 6 6 ILE CG1 C 13 28.45 0.1 . 1 . . . . . . . . 4601 1 83 . 1 1 6 6 ILE HD11 H 1 0.85 0.006 . 1 . . . . . . . . 4601 1 84 . 1 1 6 6 ILE HD12 H 1 0.85 0.006 . 1 . . . . . . . . 4601 1 85 . 1 1 6 6 ILE HD13 H 1 0.85 0.006 . 1 . . . . . . . . 4601 1 86 . 1 1 6 6 ILE CD1 C 13 12.47 0.1 . 1 . . . . . . . . 4601 1 87 . 1 1 7 7 THR H H 1 7.81 0.001 . 1 . . . . . . . . 4601 1 88 . 1 1 7 7 THR HA H 1 3.77 0.003 . 1 . . . . . . . . 4601 1 89 . 1 1 7 7 THR CA C 13 67.76 0.1 . 1 . . . . . . . . 4601 1 90 . 1 1 7 7 THR C C 13 174.99 0.1 . 1 . . . . . . . . 4601 1 91 . 1 1 7 7 THR N N 15 116.22 0.1 . 1 . . . . . . . . 4601 1 92 . 1 1 7 7 THR HB H 1 4.25 0.002 . 1 . . . . . . . . 4601 1 93 . 1 1 7 7 THR CB C 13 68.62 0.1 . 1 . . . . . . . . 4601 1 94 . 1 1 7 7 THR HG21 H 1 1.22 0.003 . 1 . . . . . . . . 4601 1 95 . 1 1 7 7 THR HG22 H 1 1.22 0.003 . 1 . . . . . . . . 4601 1 96 . 1 1 7 7 THR HG23 H 1 1.22 0.003 . 1 . . . . . . . . 4601 1 97 . 1 1 7 7 THR CG2 C 13 21.09 0.1 . 1 . . . . . . . . 4601 1 98 . 1 1 7 7 THR HG1 H 1 5.16 0.001 . 1 . . . . . . . . 4601 1 99 . 1 1 8 8 AIB H H 1 7.79 0.002 . 1 . . . . . . . . 4601 1 100 . 1 1 8 8 AIB C C 13 179.06 0.1 . 1 . . . . . . . . 4601 1 101 . 1 1 8 8 AIB N N 15 128.08 0.1 . 1 . . . . . . . . 4601 1 102 . 1 1 8 8 AIB HB1 H 1 1.50 0.001 . 1 . . . . . . . . 4601 1 103 . 1 1 8 8 AIB CB2 C 13 24.52 0.1 . 1 . . . . . . . . 4601 1 104 . 1 1 8 8 AIB HB2 H 1 1.53 0.003 . 1 . . . . . . . . 4601 1 105 . 1 1 8 8 AIB CB1 C 13 27.71 0.1 . 1 . . . . . . . . 4601 1 106 . 1 1 9 9 LEU H H 1 7.44 0.007 . 1 . . . . . . . . 4601 1 107 . 1 1 9 9 LEU N N 15 112.58 0.1 . 1 . . . . . . . . 4601 1 108 . 1 1 9 9 LEU HA H 1 4.22 0.003 . 1 . . . . . . . . 4601 1 109 . 1 1 9 9 LEU CA C 13 55.85 0.1 . 1 . . . . . . . . 4601 1 110 . 1 1 9 9 LEU C C 13 176.79 0.1 . 1 . . . . . . . . 4601 1 111 . 1 1 9 9 LEU HG H 1 1.87 0.004 . 1 . . . . . . . . 4601 1 112 . 1 1 9 9 LEU CG C 13 26.97 0.1 . 1 . . . . . . . . 4601 1 113 . 1 1 9 9 LEU HB2 H 1 1.81 0.003 . 1 . . . . . . . . 4601 1 114 . 1 1 9 9 LEU HB3 H 1 1.59 0.009 . 1 . . . . . . . . 4601 1 115 . 1 1 9 9 LEU CB C 13 43.15 0.1 . 1 . . . . . . . . 4601 1 116 . 1 1 9 9 LEU HD11 H 1 0.86 0.002 . 2 . . . . . . . . 4601 1 117 . 1 1 9 9 LEU HD12 H 1 0.86 0.002 . 2 . . . . . . . . 4601 1 118 . 1 1 9 9 LEU HD13 H 1 0.86 0.002 . 2 . . . . . . . . 4601 1 119 . 1 1 9 9 LEU CD1 C 13 22.59 0.1 . 2 . . . . . . . . 4601 1 120 . 1 1 9 9 LEU HD21 H 1 0.89 0.002 . 2 . . . . . . . . 4601 1 121 . 1 1 9 9 LEU HD22 H 1 0.89 0.002 . 2 . . . . . . . . 4601 1 122 . 1 1 9 9 LEU HD23 H 1 0.89 0.002 . 2 . . . . . . . . 4601 1 123 . 1 1 9 9 LEU CD2 C 13 24.70 0.1 . 2 . . . . . . . . 4601 1 124 . 1 1 10 10 AIB H H 1 8.13 0.002 . 1 . . . . . . . . 4601 1 125 . 1 1 10 10 AIB N N 15 132.08 0.1 . 1 . . . . . . . . 4601 1 126 . 1 1 10 10 AIB C C 13 177.53 0.1 . 1 . . . . . . . . 4601 1 127 . 1 1 10 10 AIB HB1 H 1 1.63 0.003 . 1 . . . . . . . . 4601 1 128 . 1 1 10 10 AIB CB1 C 13 25.26 0.1 . 1 . . . . . . . . 4601 1 129 . 1 1 10 10 AIB HB2 H 1 1.53 0.002 . 1 . . . . . . . . 4601 1 130 . 1 1 10 10 AIB CB2 C 13 27.65 0.1 . 1 . . . . . . . . 4601 1 131 . 1 1 11 11 HYP HA H 1 4.60 0.002 . 1 . . . . . . . . 4601 1 132 . 1 1 11 11 HYP CA C 13 64.20 0.1 . 1 . . . . . . . . 4601 1 133 . 1 1 11 11 HYP C C 13 176.49 0.1 . 1 . . . . . . . . 4601 1 134 . 1 1 11 11 HYP HB2 H 1 1.92 0.001 . 1 . . . . . . . . 4601 1 135 . 1 1 11 11 HYP HB3 H 1 2.36 0.002 . 1 . . . . . . . . 4601 1 136 . 1 1 11 11 HYP CB C 13 39.39 0.1 . 1 . . . . . . . . 4601 1 137 . 1 1 11 11 HYP HG H 1 4.45 0.002 . 1 . . . . . . . . 4601 1 138 . 1 1 11 11 HYP CG C 13 72.75 0.1 . 1 . . . . . . . . 4601 1 139 . 1 1 11 11 HYP HD1 H 1 5.65 0.003 . 1 . . . . . . . . 4601 1 140 . 1 1 11 11 HYP HD22 H 1 3.58 0.002 . 1 . . . . . . . . 4601 1 141 . 1 1 11 11 HYP HD23 H 1 4.08 0.002 . 1 . . . . . . . . 4601 1 142 . 1 1 11 11 HYP CD C 13 59.88 0.1 . 1 . . . . . . . . 4601 1 143 . 1 1 12 12 GLN H H 1 8.27 0.002 . 1 . . . . . . . . 4601 1 144 . 1 1 12 12 GLN N N 15 110.98 0.1 . 1 . . . . . . . . 4601 1 145 . 1 1 12 12 GLN HA H 1 4.35 0.003 . 1 . . . . . . . . 4601 1 146 . 1 1 12 12 GLN CA C 13 55.66 0.1 . 1 . . . . . . . . 4601 1 147 . 1 1 12 12 GLN C C 13 175.10 0.1 . 1 . . . . . . . . 4601 1 148 . 1 1 12 12 GLN HB2 H 1 2.10 0.003 . 1 . . . . . . . . 4601 1 149 . 1 1 12 12 GLN HB3 H 1 2.36 0.005 . 1 . . . . . . . . 4601 1 150 . 1 1 12 12 GLN CB C 13 29.13 0.1 . 1 . . . . . . . . 4601 1 151 . 1 1 12 12 GLN HG2 H 1 2.34 0.005 . 2 . . . . . . . . 4601 1 152 . 1 1 12 12 GLN CG C 13 34.07 0.1 . 1 . . . . . . . . 4601 1 153 . 1 1 12 12 GLN CD C 13 178.59 0.1 . 1 . . . . . . . . 4601 1 154 . 1 1 12 12 GLN HE21 H 1 7.48 0.01 . 1 . . . . . . . . 4601 1 155 . 1 1 12 12 GLN HE22 H 1 6.71 0.01 . 1 . . . . . . . . 4601 1 156 . 1 1 12 12 GLN NE2 N 15 106.59 0.1 . 1 . . . . . . . . 4601 1 157 . 1 1 13 13 AIB H H 1 7.88 0.002 . 1 . . . . . . . . 4601 1 158 . 1 1 13 13 AIB N N 15 131.45 0.1 . 1 . . . . . . . . 4601 1 159 . 1 1 13 13 AIB C C 13 176.23 0.1 . 1 . . . . . . . . 4601 1 160 . 1 1 13 13 AIB HB2 H 1 1.51 0.002 . 1 . . . . . . . . 4601 1 161 . 1 1 13 13 AIB CB2 C 13 28.93 0.1 . 1 . . . . . . . . 4601 1 162 . 1 1 13 13 AIB HB1 H 1 1.63 0.001 . 1 . . . . . . . . 4601 1 163 . 1 1 13 13 AIB CB1 C 13 26.05 0.1 . 1 . . . . . . . . 4601 1 164 . 1 1 14 14 HYP HA H 1 4.75 0.006 . 1 . . . . . . . . 4601 1 165 . 1 1 14 14 HYP CA C 13 63.63 0.1 . 1 . . . . . . . . 4601 1 166 . 1 1 14 14 HYP C C 13 176.20 0.1 . 1 . . . . . . . . 4601 1 167 . 1 1 14 14 HYP HB2 H 1 1.87 0.001 . 1 . . . . . . . . 4601 1 168 . 1 1 14 14 HYP HB3 H 1 2.34 0.001 . 1 . . . . . . . . 4601 1 169 . 1 1 14 14 HYP CB C 13 39.70 0.1 . 1 . . . . . . . . 4601 1 170 . 1 1 14 14 HYP HG H 1 4.41 0.002 . 1 . . . . . . . . 4601 1 171 . 1 1 14 14 HYP CG C 13 72.66 0.1 . 1 . . . . . . . . 4601 1 172 . 1 1 14 14 HYP HD1 H 1 5.59 0.003 . 1 . . . . . . . . 4601 1 173 . 1 1 14 14 HYP HD22 H 1 3.51 0.002 . 1 . . . . . . . . 4601 1 174 . 1 1 14 14 HYP HD23 H 1 3.87 0.002 . 1 . . . . . . . . 4601 1 175 . 1 1 14 14 HYP CD C 13 59.59 0.1 . 1 . . . . . . . . 4601 1 176 . 1 1 15 15 AIB H H 1 8.17 0.002 . 1 . . . . . . . . 4601 1 177 . 1 1 15 15 AIB C C 13 176.40 0.1 . 1 . . . . . . . . 4601 1 178 . 1 1 15 15 AIB N N 15 127.74 0.1 . 1 . . . . . . . . 4601 1 179 . 1 1 15 15 AIB HB2 H 1 1.45 0.001 . 1 . . . . . . . . 4601 1 180 . 1 1 15 15 AIB CB2 C 13 27.34 0.1 . 1 . . . . . . . . 4601 1 181 . 1 1 15 15 AIB HB1 H 1 1.54 0.002 . 1 . . . . . . . . 4601 1 182 . 1 1 15 15 AIB CB1 C 13 25.44 0.1 . 1 . . . . . . . . 4601 1 183 . 1 1 16 16 PRO HA H 1 4.31 0.002 . 1 . . . . . . . . 4601 1 184 . 1 1 16 16 PRO CA C 13 65.26 0.1 . 1 . . . . . . . . 4601 1 185 . 1 1 16 16 PRO C C 13 175.59 0.1 . 1 . . . . . . . . 4601 1 186 . 1 1 16 16 PRO CG C 13 27.66 0.1 . 1 . . . . . . . . 4601 1 187 . 1 1 16 16 PRO HG2 H 1 1.69 0.002 . 2 . . . . . . . . 4601 1 188 . 1 1 16 16 PRO HB3 H 1 2.01 0.001 . 1 . . . . . . . . 4601 1 189 . 1 1 16 16 PRO HB2 H 1 1.26 0.004 . 1 . . . . . . . . 4601 1 190 . 1 1 16 16 PRO CB C 13 31.10 0.1 . 1 . . . . . . . . 4601 1 191 . 1 1 16 16 PRO HD3 H 1 3.71 0.005 . 1 . . . . . . . . 4601 1 192 . 1 1 16 16 PRO HD2 H 1 3.84 0.008 . 1 . . . . . . . . 4601 1 193 . 1 1 16 16 PRO CD C 13 51.05 0.1 . 1 . . . . . . . . 4601 1 194 . 1 1 17 17 PHL H H 1 7.54 0.002 . 1 . . . . . . . . 4601 1 195 . 1 1 17 17 PHL N N 15 117.98 0.1 . 1 . . . . . . . . 4601 1 196 . 1 1 17 17 PHL HA H 1 4.14 0.005 . 1 . . . . . . . . 4601 1 197 . 1 1 17 17 PHL CA C 13 55.95 0.1 . 1 . . . . . . . . 4601 1 198 . 1 1 17 17 PHL HB2 H 1 2.75 0.004 . 1 . . . . . . . . 4601 1 199 . 1 1 17 17 PHL HB3 H 1 2.98 0.008 . 1 . . . . . . . . 4601 1 200 . 1 1 17 17 PHL CB C 13 38.92 0.1 . 1 . . . . . . . . 4601 1 201 . 1 1 17 17 PHL H1 H 1 3.62 0.004 . 2 . . . . . . . . 4601 1 202 . 1 1 17 17 PHL H2 H 1 3.62 0.008 . 2 . . . . . . . . 4601 1 203 . 1 1 17 17 PHL C C 13 66.61 0.1 . 1 . . . . . . . . 4601 1 204 . 1 1 17 17 PHL HD H 1 7.28 0.004 . 3 . . . . . . . . 4601 1 205 . 1 1 17 17 PHL CD C 13 131.88 0.1 . 2 . . . . . . . . 4601 1 206 . 1 1 17 17 PHL HE H 1 7.28 0.008 . 3 . . . . . . . . 4601 1 207 . 1 1 17 17 PHL CE C 13 130.26 0.1 . 2 . . . . . . . . 4601 1 208 . 1 1 17 17 PHL HZ H 1 7.14 0.004 . 1 . . . . . . . . 4601 1 209 . 1 1 17 17 PHL CZ C 13 128.33 0.1 . 1 . . . . . . . . 4601 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 4601 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4601 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 TRP H H 1 . . 1 1 2 2 TRP HA H 1 . 4.3 . . 0.25 . . . . . . . . . . . 4601 1 2 3JHNHA . 1 1 3 3 ILE H H 1 . . 1 1 3 3 ILE HA H 1 . 5.0 . . 0.25 . . . . . . . . . . . 4601 1 3 3JHNHA . 1 1 4 4 GLN H H 1 . . 1 1 4 4 GLN HA H 1 . 5.7 . . 0.25 . . . . . . . . . . . 4601 1 4 3JHNHA . 1 1 6 6 ILE H H 1 . . 1 1 6 6 ILE HA H 1 . 5.5 . . 0.25 . . . . . . . . . . . 4601 1 5 3JHNHA . 1 1 7 7 THR H H 1 . . 1 1 7 7 THR HA H 1 . 5.3 . . 0.25 . . . . . . . . . . . 4601 1 6 3JHNHA . 1 1 9 9 LEU H H 1 . . 1 1 9 9 LEU HA H 1 . 7.8 . . 0.25 . . . . . . . . . . . 4601 1 7 3JHNHA . 1 1 12 12 GLN H H 1 . . 1 1 12 12 GLN HA H 1 . 9.0 . . 0.25 . . . . . . . . . . . 4601 1 8 3JHNHA . 1 1 17 17 PHL H H 1 . . 1 1 17 17 PHL HA H 1 . 9.6 . . 0.25 . . . . . . . . . . . 4601 1 9 3JHAHB2 . 1 1 2 2 TRP HA H 1 . . 1 1 2 2 TRP HB2 H 1 . 6.2 . . 0.25 . . . . . . . . . . . 4601 1 10 3JHAHB3 . 1 1 2 2 TRP HA H 1 . . 1 1 2 2 TRP HB3 H 1 . 6.8 . . 0.25 . . . . . . . . . . . 4601 1 11 3JHAHB . 1 1 3 3 ILE HA H 1 . . 1 1 3 3 ILE HB H 1 . 8.5 . . 0.25 . . . . . . . . . . . 4601 1 12 3JHAHB2 . 1 1 4 4 GLN HA H 1 . . 1 1 4 4 GLN HB2 H 1 . 10.0 . . 0.25 . . . . . . . . . . . 4601 1 13 3JHAHB3 . 1 1 4 4 GLN HA H 1 . . 1 1 4 4 GLN HB3 H 1 . 5.0 . . 0.25 . . . . . . . . . . . 4601 1 14 3JHAHB . 1 1 6 6 ILE HA H 1 . . 1 1 6 6 ILE HB H 1 . 7.6 . . 0.25 . . . . . . . . . . . 4601 1 15 3JHAHB . 1 1 7 7 THR HA H 1 . . 1 1 7 7 THR HB H 1 . 8.2 . . 0.25 . . . . . . . . . . . 4601 1 16 3JHAHB2 . 1 1 9 9 LEU HA H 1 . . 1 1 9 9 LEU HB2 H 1 . 10.8 . . 0.25 . . . . . . . . . . . 4601 1 17 3JHAHB3 . 1 1 9 9 LEU HA H 1 . . 1 1 9 9 LEU HB3 H 1 . 4.0 . . 0.25 . . . . . . . . . . . 4601 1 18 3JHAHB2 . 1 1 12 12 GLN HA H 1 . . 1 1 12 12 GLN HB2 H 1 . 11.4 . . 0.25 . . . . . . . . . . . 4601 1 19 3JHAHB3 . 1 1 12 12 GLN HA H 1 . . 1 1 12 12 GLN HB3 H 1 . 3.2 . . 0.25 . . . . . . . . . . . 4601 1 20 3JHAHB2 . 1 1 17 17 PHL HA H 1 . . 1 1 17 17 PHL HB2 H 1 . 10.8 . . 0.25 . . . . . . . . . . . 4601 1 21 3JHAHB3 . 1 1 17 17 PHL HA H 1 . . 1 1 17 17 PHL HB3 H 1 . 5.0 . . 0.25 . . . . . . . . . . . 4601 1 22 3JNHB2 . 1 1 4 4 GLN N N 15 . . 1 1 4 4 GLN HB2 H 1 . 0.0 . . 1.00 . . . . . . . . . . . 4601 1 23 3JNHB3 . 1 1 4 4 GLN N N 15 . . 1 1 4 4 GLN HB3 H 1 . 4.0 . . 1.00 . . . . . . . . . . . 4601 1 24 3JNHB2 . 1 1 9 9 LEU N N 15 . . 1 1 9 9 LEU HB2 H 1 . 2.2 . . 1.00 . . . . . . . . . . . 4601 1 25 3JNHB3 . 1 1 9 9 LEU N N 15 . . 1 1 9 9 LEU HB3 H 1 . 3.9 . . 1.00 . . . . . . . . . . . 4601 1 26 3JNHB2 . 1 1 12 12 GLN N N 15 . . 1 1 12 12 GLN HB2 H 1 . 1.9 . . 1.00 . . . . . . . . . . . 4601 1 27 3JNHB3 . 1 1 12 12 GLN N N 15 . . 1 1 12 12 GLN HB3 H 1 . 5.9 . . 1.00 . . . . . . . . . . . 4601 1 28 3JNHB2 . 1 1 17 17 PHL N N 15 . . 1 1 17 17 PHL HB2 H 1 . 1.8 . . 1.00 . . . . . . . . . . . 4601 1 29 3JNHB3 . 1 1 17 17 PHL N N 15 . . 1 1 17 17 PHL HB3 H 1 . 4.8 . . 1.00 . . . . . . . . . . . 4601 1 30 1JNC' . 1 1 2 2 TRP N N 15 . . 1 1 2 2 TRP C1 C 13 . 13.1 . . 1.00 . . . . . . . . . . . 4601 1 31 1JNC' . 1 1 3 3 ILE N N 15 . . 1 1 2 2 TRP C C 13 . 14.6 . . 1.00 . . . . . . . . . . . 4601 1 32 1JNC' . 1 1 4 4 GLN N N 15 . . 1 1 3 3 ILE C C 13 . 14.9 . . 1.00 . . . . . . . . . . . 4601 1 33 1JNC' . 1 1 5 5 DIV N N 15 . . 1 1 4 4 GLN C C 13 . 15.0 . . 1.00 . . . . . . . . . . . 4601 1 34 1JNC' . 1 1 6 6 ILE N N 15 . . 1 1 5 5 DIV C C 13 . 14.6 . . 1.00 . . . . . . . . . . . 4601 1 35 1JNC' . 1 1 7 7 THR N N 15 . . 1 1 6 6 ILE C C 13 . 15.1 . . 1.00 . . . . . . . . . . . 4601 1 36 1JNC' . 1 1 8 8 AIB N N 15 . . 1 1 7 7 THR C C 13 . 14.7 . . 1.00 . . . . . . . . . . . 4601 1 37 1JNC' . 1 1 9 9 LEU N N 15 . . 1 1 8 8 AIB C C 13 . 15.2 . . 1.00 . . . . . . . . . . . 4601 1 38 1JNC' . 1 1 10 10 AIB N N 15 . . 1 1 9 9 LEU C C 13 . 15.3 . . 1.00 . . . . . . . . . . . 4601 1 39 1JNC' . 1 1 12 12 GLN N N 15 . . 1 1 11 11 HYP C C 13 . 15.5 . . 1.00 . . . . . . . . . . . 4601 1 40 1JNC' . 1 1 13 13 AIB N N 15 . . 1 1 12 12 GLN C C 13 . 15.4 . . 1.00 . . . . . . . . . . . 4601 1 41 1JNC' . 1 1 15 15 AIB N N 15 . . 1 1 14 14 HYP C C 13 . 15.6 . . 1.00 . . . . . . . . . . . 4601 1 42 1JNC' . 1 1 17 17 PHL N N 15 . . 1 1 16 16 PRO C C 13 . 16.6 . . 1.00 . . . . . . . . . . . 4601 1 43 3JNC' . 1 1 5 5 DIV N N 15 . . 1 1 2 2 TRP C C 13 . 0.43 . . 0.05 . . . . . . . . . . . 4601 1 44 3JNC' . 1 1 6 6 ILE N N 15 . . 1 1 2 2 TRP C C 13 . 0.46 . . 0.05 . . . . . . . . . . . 4601 1 45 3JNC' . 1 1 7 7 THR N N 15 . . 1 1 3 3 ILE C C 13 . 0.35 . . 0.05 . . . . . . . . . . . 4601 1 46 3JNC' . 1 1 8 8 AIB N N 15 . . 1 1 4 4 GLN C C 13 . 0.59 . . 0.05 . . . . . . . . . . . 4601 1 47 3JNC' . 1 1 9 9 LEU N N 15 . . 1 1 5 5 DIV C C 13 . 0.26 . . 0.05 . . . . . . . . . . . 4601 1 48 3JNC' . 1 1 10 10 AIB N N 15 . . 1 1 6 6 ILE C C 13 . 0.43 . . 0.05 . . . . . . . . . . . 4601 1 49 3JNC' . 1 1 12 12 GLN N N 15 . . 1 1 9 9 LEU C C 13 . 0.38 . . 0.05 . . . . . . . . . . . 4601 1 50 3JNC' . 1 1 13 13 AIB N N 15 . . 1 1 9 9 LEU C C 13 . 0.08 . . 0.05 . . . . . . . . . . . 4601 1 51 3JNC' . 1 1 13 13 AIB N N 15 . . 1 1 10 10 AIB C C 13 . 0.09 . . 0.05 . . . . . . . . . . . 4601 1 52 3JNC' . 1 1 15 15 AIB N N 15 . . 1 1 12 12 GLN C C 13 . 0.30 . . 0.05 . . . . . . . . . . . 4601 1 53 3JNC' . 1 1 17 17 PHL N N 15 . . 1 1 14 14 HYP C C 13 . 0.46 . . 0.05 . . . . . . . . . . . 4601 1 54 2JNC' . 1 1 9 9 LEU N N 15 . . 1 1 9 9 LEU C C 13 . 4.80 . . 0.05 . . . . . . . . . . . 4601 1 55 2JNC' . 1 1 8 8 AIB N N 15 . . 1 1 8 8 AIB C C 13 . 0.47 . . 0.05 . . . . . . . . . . . 4601 1 56 2JNC' . 1 1 13 13 AIB N N 15 . . 1 1 13 13 AIB C C 13 . 0.41 . . 0.05 . . . . . . . . . . . 4601 1 57 2JNC' . 1 1 5 5 DIV N N 15 . . 1 1 5 5 DIV C C 13 . 0.33 . . 0.05 . . . . . . . . . . . 4601 1 58 2JNC' . 1 1 10 10 AIB N N 15 . . 1 1 10 10 AIB C C 13 . 0.49 . . 0.05 . . . . . . . . . . . 4601 1 59 2JNC' . 1 1 12 12 GLN N N 15 . . 1 1 12 12 GLN C C 13 . 0.17 . . 0.05 . . . . . . . . . . . 4601 1 stop_ save_