data_4604 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4604 _Entry.Title ; NMR STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC MICELLES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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.Entry_ID 1 R. Anders . . . 4604 2 O. Ohlenschlager . . . 4604 3 V. Soskic . . . 4604 4 H. Wenschuh . . . 4604 5 B. Heise . . . 4604 6 L. Brown . R. . 4604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 4604 '13C chemical shifts' 75 4604 '15N chemical shifts' 3 4604 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 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 4604 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4604 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20177705 _Citation.DOI . _Citation.PubMed_ID 10712611 _Citation.Full_citation . _Citation.Title ; The NMR solution structure of the ion channel peptaibol chrysospermin C bound to dodecylphosphocholine micelles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 267 _Citation.Journal_issue 6 _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 1784 _Citation.Page_last 1794 _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.Entry_ID _Citation_author.Citation_ID 1 R. Anders . . . 4604 1 2 O. Ohlenschlager . . . 4604 1 3 V. Soskic . . . 4604 1 4 H. Wenschuh . . . 4604 1 5 B. Heise . . . 4604 1 6 L. Brown . R. . 4604 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CHRYSOSPERMIN C' 4604 1 PEPTAIBOL 4604 1 'PEPTIDE ANTIBIOTIC' 4604 1 'ION CHANNEL' 4604 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4604 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation 'Guntert, P., Mumenthaler, C. and Wuthrich, K. (1997) J.Mol.Biol., 273: 283-298.' _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P Guentert P. . . 4604 2 2 C Mumenthaler C. . . 4604 2 3 K Wuethrich K. . . 4604 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4604 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8914272 _Citation.Full_citation 'Luginbuhl, P., Guntert, P., Billeter, M. and Wuthrich, K. (1996) J. Biomol. NMR 8: 136-146.' _Citation.Title 'The new program OPAL for molecular dynamics simulations and energy refinements of biological macromolecules.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 8 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 136 _Citation.Page_last 146 _Citation.Year 1996 _Citation.Details ; A new program for molecular dynamics (MD) simulation and energy refinement of biological macromolecules, OPAL, is introduced. Combined with the supporting program TRAJEC for the analysis of MD trajectories, OPAL affords high efficiency and flexibility for work with different force fields, and offers a user-friendly interface and extensive trajectory analysis capabilities. Salient features are computational speeds of up to 1.5 GFlops on vector supercomputers such as the NEC SX-3, ellipsoidal boundaries to reduce the system size for studies in explicit solvents, and natural treatment of the hydrostatic pressure. Practical applications of OPAL are illustrated with MD simulations of pure water, energy minimization of the NMR structure of the mixed disulfide of a mutant E. coli glutaredoxin with glutathione in different solvent models, and MD simulations of a small protein, pheromone Er-2, using either instantaneous or time-averaged NMR restraints, or no restraints. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P Luginbuehl P. . . 4604 3 2 P Guentert P. . . 4604 3 3 M Billeter M. . . 4604 3 4 K Wuethrich K. . . 4604 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CSC _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CSC _Assembly.Entry_ID 4604 _Assembly.ID 1 _Assembly.Name 'THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC MICELLES' _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 4604 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 CHRYSOSPERMIN 1 $CSC . . . native . . . . . 4604 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 . PDB 1EE7 . . . . . . 4604 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC MICELLES' system 4604 1 CSC abbreviation 4604 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PEPTIDE ANTIBIOTIC' 4604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CSC _Entity.Sf_category entity _Entity.Sf_framecode CSC _Entity.Entry_ID 4604 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CHRYSOSPERMIN C' _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 XFXSXXLQGXXAAXPXXXQX _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 20 _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 'CHRYSOSPERMIN C' common 4604 1 CSC abbreviation 4604 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 . 4604 1 2 3 PHE . 4604 1 3 4 AIB . 4604 1 4 5 SER . 4604 1 5 6 AIB . 4604 1 6 7 DIV . 4604 1 7 8 LEU . 4604 1 8 9 GLN . 4604 1 9 10 GLY . 4604 1 10 11 AIB . 4604 1 11 12 AIB . 4604 1 12 13 ALA . 4604 1 13 14 ALA . 4604 1 14 15 AIB . 4604 1 15 16 PRO . 4604 1 16 17 AIB . 4604 1 17 18 AIB . 4604 1 18 19 AIB . 4604 1 19 20 GLN . 4604 1 20 21 TPL . 4604 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 4604 1 . PHE 2 2 4604 1 . AIB 3 3 4604 1 . SER 4 4 4604 1 . AIB 5 5 4604 1 . DIV 6 6 4604 1 . LEU 7 7 4604 1 . GLN 8 8 4604 1 . GLY 9 9 4604 1 . AIB 10 10 4604 1 . AIB 11 11 4604 1 . ALA 12 12 4604 1 . ALA 13 13 4604 1 . AIB 14 14 4604 1 . PRO 15 15 4604 1 . AIB 16 16 4604 1 . AIB 17 17 4604 1 . AIB 18 18 4604 1 . GLN 19 19 4604 1 . TPL 20 20 4604 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 4604 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CSC . 5131 organism . 'Hypomyces chrysospermus' 'Apiocrea chrysospermum' . . Eukaryota Fungi Hypomyces chrysospermus . . . . . . . . . . . . . . . . . . . . . 4604 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 4604 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CSC . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4604 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 4604 _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 InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 4604 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 4604 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 4604 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 4604 AIB CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4604 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4604 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4604 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-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 4604 AIB '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4604 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 C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 4604 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 4604 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 4604 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 4604 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 4604 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 4604 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 4604 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 4604 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 4604 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 4604 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 4604 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 4604 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 4604 AIB N N N N . N . . N 0 . . . 1 no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 4604 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 4604 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 4604 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 . 4604 AIB 2 . SING N H no N 2 . 4604 AIB 3 . SING N H2 no N 3 . 4604 AIB 4 . SING CA C no N 4 . 4604 AIB 5 . SING CA CB1 no N 5 . 4604 AIB 6 . SING CA CB2 no N 6 . 4604 AIB 7 . DOUB C O no N 7 . 4604 AIB 8 . SING C OXT no N 8 . 4604 AIB 9 . SING OXT HO2 no N 9 . 4604 AIB 10 . SING CB1 HB11 no N 10 . 4604 AIB 11 . SING CB1 HB12 no N 11 . 4604 AIB 12 . SING CB1 HB13 no N 12 . 4604 AIB 13 . SING CB2 HB21 no N 13 . 4604 AIB 14 . SING CB2 HB22 no N 14 . 4604 AIB 15 . SING CB2 HB23 no N 15 . 4604 AIB stop_ save_ save_chem_comp_DIV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DIV _Chem_comp.Entry_ID 4604 _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 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 4604 DIV GCHPUFAZSONQIV-RXMQYKEDSA-N InChIKey InChI 1.03 4604 DIV O=C(O)C(N)(C)CC SMILES ACDLabs 10.04 4604 DIV CC[C](C)(N)C(O)=O SMILES CACTVS 3.341 4604 DIV CCC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4604 DIV CC[C@@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 4604 DIV CC[C@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4604 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 D-isovaline 'SYSTEMATIC NAME' ACDLabs 10.04 4604 DIV '(2R)-2-amino-2-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4604 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 C C C C . C . . N 0 . . . 1 no no . . . . -6.229 . 12.824 . 8.969 . -1.189 -0.259 -0.031 6 . 4604 DIV CA CA CA CA . C . . R 0 . . . 1 no no . . . . -5.419 . 11.605 . 8.616 . 0.231 0.232 0.088 2 . 4604 DIV CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . -6.309 . 10.714 . 7.757 . 1.193 -0.879 -0.339 3 . 4604 DIV CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . -5.067 . 10.879 . 9.967 . 0.516 0.623 1.539 5 . 4604 DIV CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . -5.691 . 9.373 . 7.401 . 2.634 -0.380 -0.219 4 . 4604 DIV H H H 1HN . H . . N 0 . . . 1 no no . . . . -4.305 . 11.921 . 6.947 . 1.401 1.632 -0.749 9 . 4604 DIV H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -3.762 . 12.724 . 8.261 . 0.221 1.100 -1.722 10 . 4604 DIV HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . -7.236 . 10.521 . 8.317 . 0.990 -1.157 -1.374 11 . 4604 DIV HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . -6.476 . 11.249 . 6.810 . 1.053 -1.747 0.304 12 . 4604 DIV HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . -4.985 . 9.796 . 9.791 . 1.543 0.978 1.625 16 . 4604 DIV HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . -4.110 . 11.262 . 10.350 . -0.169 1.414 1.844 17 . 4604 DIV HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . -5.861 . 11.071 . 10.704 . 0.376 -0.246 2.183 18 . 4604 DIV HG11 HG11 HG11 1HG1 . H . . N 0 . . . 0 no no . . . . -5.542 . 9.315 . 6.313 . 2.773 0.488 -0.862 13 . 4604 DIV HG12 HG12 HG12 2HG1 . H . . N 0 . . . 0 no no . . . . -4.721 . 9.270 . 7.910 . 2.837 -0.102 0.816 14 . 4604 DIV HG13 HG13 HG13 3HG1 . H . . N 0 . . . 0 no no . . . . -6.363 . 8.563 . 7.722 . 3.319 -1.172 -0.523 15 . 4604 DIV HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.101 0.303 -0.282 19 . 4604 DIV N N N N . N . . N 0 . . . 1 no no . . . . -4.148 . 11.862 . 7.933 . 0.419 1.403 -0.780 1 . 4604 DIV O O O O . O . . N 0 . . . 1 no no . . . . -7.475 . 12.754 . 8.957 . -1.426 -1.442 0.031 7 . 4604 DIV OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.190 0.618 -0.206 8 . 4604 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 . 4604 DIV 2 . SING N H no N 2 . 4604 DIV 3 . SING N H2 no N 3 . 4604 DIV 4 . SING CA CB1 no N 4 . 4604 DIV 5 . SING CA CB2 no N 5 . 4604 DIV 6 . SING CA C no N 6 . 4604 DIV 7 . SING CB1 CG1 no N 7 . 4604 DIV 8 . SING CB1 HB11 no N 8 . 4604 DIV 9 . SING CB1 HB12 no N 9 . 4604 DIV 10 . SING CG1 HG11 no N 10 . 4604 DIV 11 . SING CG1 HG12 no N 11 . 4604 DIV 12 . SING CG1 HG13 no N 12 . 4604 DIV 13 . SING CB2 HB21 no N 13 . 4604 DIV 14 . SING CB2 HB22 no N 14 . 4604 DIV 15 . SING CB2 HB23 no N 15 . 4604 DIV 16 . DOUB C O no N 16 . 4604 DIV 17 . SING C OXT no N 17 . 4604 DIV 18 . SING OXT HXT no N 18 . 4604 DIV stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 4604 _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 InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 4604 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 4604 ACE O=CC SMILES ACDLabs 10.04 4604 ACE CC=O SMILES CACTVS 3.341 4604 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 4604 ACE CC=O SMILES_CANONICAL CACTVS 3.341 4604 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4604 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 4604 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4604 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 . 4604 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 4604 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 4604 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 4604 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 4604 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 4604 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 4604 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 . 4604 ACE 2 . SING C CH3 no N 2 . 4604 ACE 3 . SING C H no N 3 . 4604 ACE 4 . SING CH3 H1 no N 4 . 4604 ACE 5 . SING CH3 H2 no N 5 . 4604 ACE 6 . SING CH3 H3 no N 6 . 4604 ACE stop_ save_ save_chem_comp_TPL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPL _Chem_comp.Entry_ID 4604 _Chem_comp.ID TPL _Chem_comp.Provenance PDB _Chem_comp.Name TRYPTOPHANOL _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPL _Chem_comp.PDB_code TPL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2000-02-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code TPL _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/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 TRP _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 2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H14 N2 O' _Chem_comp.Formula_weight 190.242 _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 1EE7 _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 InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1 InChI InChI 1.03 4604 TPL UDQCRUSSQAXPJY-VIFPVBQESA-N InChIKey InChI 1.03 4604 TPL OCC(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 4604 TPL N[CH](CO)Cc1c[nH]c2ccccc12 SMILES CACTVS 3.341 4604 TPL c1ccc2c(c1)c(c[nH]2)CC(CO)N SMILES 'OpenEye OEToolkits' 1.5.0 4604 TPL N[C@H](CO)Cc1c[nH]c2ccccc12 SMILES_CANONICAL CACTVS 3.341 4604 TPL c1ccc2c(c1)c(c[nH]2)C[C@@H](CO)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4604 TPL 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-(1H-indol-3-yl)propan-1-ol 'SYSTEMATIC NAME' ACDLabs 10.04 4604 TPL (2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4604 TPL 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 . . . . 13.705 . -0.830 . -3.639 . -0.686 -0.407 3.605 13 . 4604 TPL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 13.336 . -1.651 . -2.375 . -0.181 0.098 2.253 2 . 4604 TPL CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 12.479 . -2.881 . -2.783 . 0.135 -1.093 1.348 3 . 4604 TPL CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 yes no . . . . 10.348 . -3.743 . -1.648 . 1.909 -0.346 -0.316 5 . 4604 TPL CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 yes no . . . . 12.059 . -3.276 . -0.188 . -0.182 -0.297 -1.163 6 . 4604 TPL CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 yes no . . . . 10.933 . -3.723 . 0.474 . 0.713 0.137 -2.156 8 . 4604 TPL CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 yes no . . . . 13.234 . -2.927 . 0.474 . -1.551 -0.349 -1.434 7 . 4604 TPL CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 11.616 . -3.300 . -1.628 . 0.633 -0.595 0.016 4 . 4604 TPL CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 yes no . . . . 12.082 . -3.498 . 2.552 . -1.131 0.435 -3.654 12 . 4604 TPL CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 yes no . . . . 10.910 . -3.846 . 1.863 . 0.222 0.499 -3.406 11 . 4604 TPL CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 yes no . . . . 13.222 . -3.043 . 1.870 . -2.011 0.011 -2.669 10 . 4604 TPL H H H H . H . . N 0 . . . 1 no no . . . . 11.588 . -0.964 . -1.408 . 1.388 1.121 1.534 15 . 4604 TPL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 12.274 . -1.393 . -0.604 . 1.713 0.289 2.885 16 . 4604 TPL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 14.295 . -1.970 . -1.933 . -0.948 0.715 1.785 17 . 4604 TPL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 13.106 . -3.749 . -3.033 . 0.903 -1.710 1.815 18 . 4604 TPL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.870 . -2.633 . -3.667 . -0.767 -1.687 1.200 19 . 4604 TPL HC1 HC1 HC1 1HC . H . . N 0 . . . 1 no no . . . . 12.885 . -0.130 . -3.871 . -1.589 -1.000 3.457 26 . 4604 TPL HC2 HC2 HC2 2HC . H . . N 0 . . . 1 no no . . . . 13.847 . -1.511 . -4.496 . 0.080 -1.024 4.072 27 . 4604 TPL HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 no no . . . . 9.746 . -3.872 . -2.547 . 2.757 -0.472 0.340 20 . 4604 TPL HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 9.021 . -4.329 . -0.168 . 2.793 0.335 -2.075 22 . 4604 TPL HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 no no . . . . 14.109 . -2.585 . -0.067 . -2.242 -0.677 -0.672 21 . 4604 TPL HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 no no . . . . 12.106 . -3.581 . 3.633 . -1.510 0.717 -4.625 25 . 4604 TPL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 15.167 . -0.100 . -2.463 . -1.297 0.344 5.290 28 . 4604 TPL HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 no no . . . . 10.026 . -4.196 . 2.384 . 0.900 0.831 -4.179 24 . 4604 TPL HZ3 HZ3 HZ3 HZ3 . H . . N 0 . . . 1 no no . . . . 14.112 . -2.779 . 2.432 . -3.070 -0.033 -2.880 23 . 4604 TPL N N N N . N . . N 0 . . . 1 no no . . . . 12.581 . -0.848 . -1.410 . 1.034 0.898 2.452 1 . 4604 TPL NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 yes no . . . . 9.960 . -3.986 . -0.421 . 1.977 0.092 -1.611 9 . 4604 TPL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 14.912 . -0.092 . -3.380 . -0.982 0.706 4.450 14 . 4604 TPL 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 . 4604 TPL 2 . SING N H no N 2 . 4604 TPL 3 . SING N H2 no N 3 . 4604 TPL 4 . SING CA CB1 no N 4 . 4604 TPL 5 . SING CA C no N 5 . 4604 TPL 6 . SING CA HA no N 6 . 4604 TPL 7 . SING CB1 CG no N 7 . 4604 TPL 8 . SING CB1 HB1 no N 8 . 4604 TPL 9 . SING CB1 HB2 no N 9 . 4604 TPL 10 . DOUB CG CD1 yes N 10 . 4604 TPL 11 . SING CG CD2 yes N 11 . 4604 TPL 12 . SING CD1 NE1 yes N 12 . 4604 TPL 13 . SING CD1 HD1 no N 13 . 4604 TPL 14 . SING CD2 CE3 yes N 14 . 4604 TPL 15 . DOUB CD2 CE2 yes N 15 . 4604 TPL 16 . DOUB CE3 CZ3 yes N 16 . 4604 TPL 17 . SING CE3 HE3 no N 17 . 4604 TPL 18 . SING CE2 NE1 yes N 18 . 4604 TPL 19 . SING CE2 CZ2 yes N 19 . 4604 TPL 20 . SING NE1 HE1 no N 20 . 4604 TPL 21 . SING CZ3 CH2 yes N 21 . 4604 TPL 22 . SING CZ3 HZ3 no N 22 . 4604 TPL 23 . DOUB CZ2 CH2 yes N 23 . 4604 TPL 24 . SING CZ2 HZ2 no N 24 . 4604 TPL 25 . SING CH2 HH2 no N 25 . 4604 TPL 26 . SING C OXT no N 26 . 4604 TPL 27 . SING C HC1 no N 27 . 4604 TPL 28 . SING C HC2 no N 28 . 4604 TPL 29 . SING OXT HXT no N 29 . 4604 TPL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4604 _Sample.ID 1 _Sample.Type micelles _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 'CHRYSOSPERMIN C' . . . 1 $CSC . . 6.0 . . mM . . . . 4604 1 2 'DPC micelles' . . . . . . . 0.02 . . v/v . . . . 4604 1 3 H2O . . . . . . . 94 . . % . . . . 4604 1 4 D2O . . . . . . . 6 . . % . . . . 4604 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4604 _Sample.ID 2 _Sample.Type micelles _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 'CHRYSOSPERMIN C' '[U-15N; U-13C]-AIB8, [U-15N; U-13C]-AIB9, [U-15N; U-13C]-AIB12, [U-13C]-AIB14(CB), [U-13C]-AIB15(CB), [U-13C]-AIB16(CB)' . . 1 $CSC . . 4.3 . . mM . . . . 4604 2 2 'DPC micelles' . . . . . . . 0.02 . . v/v . . . . 4604 2 3 H2O . . . . . . . 94 . . % . . . . 4604 2 4 D2O . . . . . . . 6 . . % . . . . 4604 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 4604 _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 4.0 0.2 pH 4604 1 temperature 318 0.2 K 4604 1 pressure 1 . atm 4604 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4604 _Software.ID 1 _Software.Name DYANA _Software.Version 1.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4604 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4604 1 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 4604 _Software.ID 2 _Software.Name OPAL _Software.Version 2.6 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4604 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $ref_2 4604 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 4604 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 4604 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 4604 _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 Inova . 600 . . . 4604 1 2 spectrometer_2 Varian UnityPlus . 600 . . . 4604 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 4604 _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 . . 1 . . . . . . . . . . . . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4604 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4604 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . . . . . . . 4604 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4604 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 4604 _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_ref_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 $sample_1 . 4604 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 2.14 0.01 . 1 . . . . . . . . 4604 1 2 . 1 1 1 1 ACE H2 H 1 2.14 0.01 . 1 . . . . . . . . 4604 1 3 . 1 1 1 1 ACE H3 H 1 2.14 0.01 . 1 . . . . . . . . 4604 1 4 . 1 1 2 2 PHE H H 1 8.86 0.01 . 1 . . . . . . . . 4604 1 5 . 1 1 2 2 PHE HA H 1 4.20 0.01 . 1 . . . . . . . . 4604 1 6 . 1 1 2 2 PHE CB C 13 39.9 0.2 . 1 . . . . . . . . 4604 1 7 . 1 1 2 2 PHE HB2 H 1 3.20 0.01 . 2 . . . . . . . . 4604 1 8 . 1 1 2 2 PHE HB3 H 1 3.01 0.01 . 2 . . . . . . . . 4604 1 9 . 1 1 2 2 PHE CG C 13 139.4 0.2 . 1 . . . . . . . . 4604 1 10 . 1 1 2 2 PHE CD1 C 13 132.1 0.2 . 1 . . . . . . . . 4604 1 11 . 1 1 2 2 PHE HD1 H 1 7.23 0.01 . 1 . . . . . . . . 4604 1 12 . 1 1 2 2 PHE CE1 C 13 130.8 0.2 . 1 . . . . . . . . 4604 1 13 . 1 1 2 2 PHE HE1 H 1 7.20 0.01 . 1 . . . . . . . . 4604 1 14 . 1 1 2 2 PHE CZ C 13 129.1 0.2 . 1 . . . . . . . . 4604 1 15 . 1 1 2 2 PHE HZ H 1 7.12 0.01 . 1 . . . . . . . . 4604 1 16 . 1 1 2 2 PHE CE2 C 13 130.8 0.2 . 1 . . . . . . . . 4604 1 17 . 1 1 2 2 PHE HE2 H 1 7.20 0.01 . 1 . . . . . . . . 4604 1 18 . 1 1 2 2 PHE CD2 C 13 132.1 0.2 . 1 . . . . . . . . 4604 1 19 . 1 1 2 2 PHE HD2 H 1 7.23 0.01 . 1 . . . . . . . . 4604 1 20 . 1 1 3 3 AIB H H 1 8.72 0.01 . 1 . . . . . . . . 4604 1 21 . 1 1 3 3 AIB CA C 13 58.5 0.2 . 1 . . . . . . . . 4604 1 22 . 1 1 3 3 AIB HB11 H 1 1.45 0.01 . 2 . . . . . . . . 4604 1 23 . 1 1 3 3 AIB CB1 C 13 28.7 0.2 . 1 . . . . . . . . 4604 1 24 . 1 1 3 3 AIB HB21 H 1 1.31 0.01 . 2 . . . . . . . . 4604 1 25 . 1 1 3 3 AIB CB2 C 13 25.7 0.2 . 1 . . . . . . . . 4604 1 26 . 1 1 3 3 AIB C C 13 179.2 0.2 . 1 . . . . . . . . 4604 1 27 . 1 1 4 4 SER H H 1 7.51 0.01 . 1 . . . . . . . . 4604 1 28 . 1 1 4 4 SER HA H 1 4.04 0.01 . 1 . . . . . . . . 4604 1 29 . 1 1 4 4 SER CB C 13 63.1 0.2 . 1 . . . . . . . . 4604 1 30 . 1 1 4 4 SER HB2 H 1 3.84 0.01 . 1 . . . . . . . . 4604 1 31 . 1 1 4 4 SER HB3 H 1 3.84 0.01 . 1 . . . . . . . . 4604 1 32 . 1 1 5 5 AIB H H 1 7.93 0.01 . 1 . . . . . . . . 4604 1 33 . 1 1 5 5 AIB CA C 13 58.9 0.2 . 1 . . . . . . . . 4604 1 34 . 1 1 5 5 AIB HB11 H 1 1.48 0.01 . 2 . . . . . . . . 4604 1 35 . 1 1 5 5 AIB CB1 C 13 29.1 0.2 . 1 . . . . . . . . 4604 1 36 . 1 1 5 5 AIB HB21 H 1 1.40 0.01 . 2 . . . . . . . . 4604 1 37 . 1 1 5 5 AIB CB2 C 13 24.8 0.2 . 1 . . . . . . . . 4604 1 38 . 1 1 5 5 AIB C C 13 179.8 0.2 . 1 . . . . . . . . 4604 1 39 . 1 1 6 6 DIV H H 1 8.06 0.01 . 1 . . . . . . . . 4604 1 40 . 1 1 6 6 DIV CA C 13 61.3 0.2 . 1 . . . . . . . . 4604 1 41 . 1 1 6 6 DIV HB11 H 1 1.19 0.01 . 1 . . . . . . . . 4604 1 42 . 1 1 6 6 DIV CB1 C 13 25.2 0.2 . 1 . . . . . . . . 4604 1 43 . 1 1 6 6 DIV CB2 C 13 27.9 0.2 . 1 . . . . . . . . 4604 1 44 . 1 1 6 6 DIV HB22 H 1 2.23 0.01 . 2 . . . . . . . . 4604 1 45 . 1 1 6 6 DIV HB23 H 1 1.59 0.01 . 2 . . . . . . . . 4604 1 46 . 1 1 6 6 DIV HG11 H 1 0.63 0.01 . 1 . . . . . . . . 4604 1 47 . 1 1 6 6 DIV HG12 H 1 0.63 0.01 . 1 . . . . . . . . 4604 1 48 . 1 1 6 6 DIV HG13 H 1 0.63 0.01 . 1 . . . . . . . . 4604 1 49 . 1 1 6 6 DIV CG1 C 13 9.7 0.2 . 1 . . . . . . . . 4604 1 50 . 1 1 6 6 DIV C C 13 180.5 0.2 . 1 . . . . . . . . 4604 1 51 . 1 1 7 7 LEU H H 1 7.61 0.01 . 1 . . . . . . . . 4604 1 52 . 1 1 7 7 LEU CA C 13 58.1 0.2 . 1 . . . . . . . . 4604 1 53 . 1 1 7 7 LEU HA H 1 4.00 0.01 . 1 . . . . . . . . 4604 1 54 . 1 1 7 7 LEU CB C 13 41.8 0.2 . 1 . . . . . . . . 4604 1 55 . 1 1 7 7 LEU HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4604 1 56 . 1 1 7 7 LEU HB3 H 1 1.67 0.01 . 2 . . . . . . . . 4604 1 57 . 1 1 7 7 LEU CG C 13 27.4 0.2 . 1 . . . . . . . . 4604 1 58 . 1 1 7 7 LEU HG H 1 1.90 0.01 . 1 . . . . . . . . 4604 1 59 . 1 1 7 7 LEU HD11 H 1 0.89 0.01 . 2 . . . . . . . . 4604 1 60 . 1 1 7 7 LEU HD12 H 1 0.89 0.01 . 2 . . . . . . . . 4604 1 61 . 1 1 7 7 LEU HD13 H 1 0.89 0.01 . 2 . . . . . . . . 4604 1 62 . 1 1 7 7 LEU HD21 H 1 0.95 0.01 . 2 . . . . . . . . 4604 1 63 . 1 1 7 7 LEU HD22 H 1 0.95 0.01 . 2 . . . . . . . . 4604 1 64 . 1 1 7 7 LEU HD23 H 1 0.95 0.01 . 2 . . . . . . . . 4604 1 65 . 1 1 7 7 LEU CD1 C 13 23.9 0.2 . 1 . . . . . . . . 4604 1 66 . 1 1 7 7 LEU CD2 C 13 25.2 0.2 . 1 . . . . . . . . 4604 1 67 . 1 1 8 8 GLN H H 1 7.93 0.01 . 1 . . . . . . . . 4604 1 68 . 1 1 8 8 GLN HA H 1 4.11 0.01 . 1 . . . . . . . . 4604 1 69 . 1 1 8 8 GLN CB C 13 28.7 0.2 . 1 . . . . . . . . 4604 1 70 . 1 1 8 8 GLN HB2 H 1 2.12 0.01 . 2 . . . . . . . . 4604 1 71 . 1 1 8 8 GLN HB3 H 1 2.17 0.01 . 2 . . . . . . . . 4604 1 72 . 1 1 8 8 GLN CG C 13 34.4 0.2 . 1 . . . . . . . . 4604 1 73 . 1 1 8 8 GLN HG2 H 1 2.36 0.01 . 2 . . . . . . . . 4604 1 74 . 1 1 8 8 GLN HG3 H 1 2.51 0.01 . 2 . . . . . . . . 4604 1 75 . 1 1 8 8 GLN CD C 13 179.7 0.2 . 1 . . . . . . . . 4604 1 76 . 1 1 8 8 GLN HE21 H 1 6.70 0.01 . 2 . . . . . . . . 4604 1 77 . 1 1 8 8 GLN HE22 H 1 7.35 0.01 . 2 . . . . . . . . 4604 1 78 . 1 1 9 9 GLY H H 1 8.17 0.01 . 1 . . . . . . . . 4604 1 79 . 1 1 9 9 GLY HA2 H 1 3.83 0.01 . 2 . . . . . . . . 4604 1 80 . 1 1 9 9 GLY HA3 H 1 3.58 0.01 . 2 . . . . . . . . 4604 1 81 . 1 1 10 10 AIB H H 1 8.45 0.01 . 1 . . . . . . . . 4604 1 82 . 1 1 10 10 AIB CA C 13 58.7 0.2 . 1 . . . . . . . . 4604 1 83 . 1 1 10 10 AIB HB11 H 1 1.49 0.01 . 2 . . . . . . . . 4604 1 84 . 1 1 10 10 AIB CB1 C 13 28.8 0.2 . 1 . . . . . . . . 4604 1 85 . 1 1 10 10 AIB HB21 H 1 1.41 0.01 . 2 . . . . . . . . 4604 1 86 . 1 1 10 10 AIB CB2 C 13 25.3 0.2 . 1 . . . . . . . . 4604 1 87 . 1 1 10 10 AIB C C 13 178.3 0.2 . 1 . . . . . . . . 4604 1 88 . 1 1 10 10 AIB N N 15 132.0 0.2 . 1 . . . . . . . . 4604 1 89 . 1 1 11 11 AIB H H 1 7.91 0.01 . 1 . . . . . . . . 4604 1 90 . 1 1 11 11 AIB CA C 13 59.6 0.2 . 1 . . . . . . . . 4604 1 91 . 1 1 11 11 AIB HB11 H 1 1.53 0.01 . 2 . . . . . . . . 4604 1 92 . 1 1 11 11 AIB CB1 C 13 29.1 0.2 . 1 . . . . . . . . 4604 1 93 . 1 1 11 11 AIB HB21 H 1 1.50 0.01 . 2 . . . . . . . . 4604 1 94 . 1 1 11 11 AIB CB2 C 13 25.2 0.2 . 1 . . . . . . . . 4604 1 95 . 1 1 11 11 AIB C C 13 180.6 0.2 . 1 . . . . . . . . 4604 1 96 . 1 1 11 11 AIB N N 15 125.5 0.2 . 1 . . . . . . . . 4604 1 97 . 1 1 12 12 ALA H H 1 7.64 0.01 . 1 . . . . . . . . 4604 1 98 . 1 1 12 12 ALA CA C 13 54.1 0.2 . 1 . . . . . . . . 4604 1 99 . 1 1 12 12 ALA HA H 1 4.14 0.01 . 1 . . . . . . . . 4604 1 100 . 1 1 12 12 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 4604 1 101 . 1 1 12 12 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 4604 1 102 . 1 1 12 12 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 4604 1 103 . 1 1 12 12 ALA CB C 13 19.1 0.2 . 1 . . . . . . . . 4604 1 104 . 1 1 12 12 ALA C C 13 178.7 0.2 . 1 . . . . . . . . 4604 1 105 . 1 1 13 13 ALA H H 1 7.94 0.01 . 1 . . . . . . . . 4604 1 106 . 1 1 13 13 ALA CA C 13 52.3 0.2 . 1 . . . . . . . . 4604 1 107 . 1 1 13 13 ALA HA H 1 4.34 0.01 . 1 . . . . . . . . 4604 1 108 . 1 1 13 13 ALA HB1 H 1 1.43 0.01 . 1 . . . . . . . . 4604 1 109 . 1 1 13 13 ALA HB2 H 1 1.43 0.01 . 1 . . . . . . . . 4604 1 110 . 1 1 13 13 ALA HB3 H 1 1.43 0.01 . 1 . . . . . . . . 4604 1 111 . 1 1 13 13 ALA CB C 13 19.7 0.2 . 1 . . . . . . . . 4604 1 112 . 1 1 13 13 ALA C C 13 176.3 0.2 . 1 . . . . . . . . 4604 1 113 . 1 1 14 14 AIB H H 1 7.71 0.01 . 1 . . . . . . . . 4604 1 114 . 1 1 14 14 AIB CA C 13 59.0 0.2 . 1 . . . . . . . . 4604 1 115 . 1 1 14 14 AIB HB11 H 1 1.54 0.01 . 2 . . . . . . . . 4604 1 116 . 1 1 14 14 AIB CB1 C 13 28.1 0.2 . 1 . . . . . . . . 4604 1 117 . 1 1 14 14 AIB HB21 H 1 1.47 0.01 . 2 . . . . . . . . 4604 1 118 . 1 1 14 14 AIB CB2 C 13 26.1 0.2 . 1 . . . . . . . . 4604 1 119 . 1 1 14 14 AIB C C 13 176.5 0.2 . 1 . . . . . . . . 4604 1 120 . 1 1 14 14 AIB N N 15 128.7 0.2 . 1 . . . . . . . . 4604 1 121 . 1 1 15 15 PRO CD C 13 52.1 0.2 . 1 . . . . . . . . 4604 1 122 . 1 1 15 15 PRO HA H 1 4.25 0.01 . 1 . . . . . . . . 4604 1 123 . 1 1 15 15 PRO CB C 13 31.2 0.2 . 1 . . . . . . . . 4604 1 124 . 1 1 15 15 PRO HB2 H 1 2.39 0.01 . 2 . . . . . . . . 4604 1 125 . 1 1 15 15 PRO HB3 H 1 1.73 0.01 . 2 . . . . . . . . 4604 1 126 . 1 1 15 15 PRO CG C 13 28.7 0.2 . 1 . . . . . . . . 4604 1 127 . 1 1 15 15 PRO HG2 H 1 2.10 0.01 . 2 . . . . . . . . 4604 1 128 . 1 1 15 15 PRO HG3 H 1 1.95 0.01 . 2 . . . . . . . . 4604 1 129 . 1 1 15 15 PRO HD2 H 1 3.82 0.01 . 2 . . . . . . . . 4604 1 130 . 1 1 15 15 PRO HD3 H 1 3.47 0.01 . 2 . . . . . . . . 4604 1 131 . 1 1 16 16 AIB H H 1 7.90 0.01 . 1 . . . . . . . . 4604 1 132 . 1 1 16 16 AIB CA C 13 59.3 0.2 . 1 . . . . . . . . 4604 1 133 . 1 1 16 16 AIB HB11 H 1 1.45 0.01 . 2 . . . . . . . . 4604 1 134 . 1 1 16 16 AIB CB1 C 13 29.4 0.2 . 1 . . . . . . . . 4604 1 135 . 1 1 16 16 AIB HB21 H 1 1.46 0.01 . 2 . . . . . . . . 4604 1 136 . 1 1 16 16 AIB CB2 C 13 25.1 0.2 . 1 . . . . . . . . 4604 1 137 . 1 1 16 16 AIB C C 13 179.5 0.2 . 1 . . . . . . . . 4604 1 138 . 1 1 17 17 AIB H H 1 7.87 0.01 . 1 . . . . . . . . 4604 1 139 . 1 1 17 17 AIB CA C 13 59.1 0.2 . 1 . . . . . . . . 4604 1 140 . 1 1 17 17 AIB HB11 H 1 1.49 0.01 . 2 . . . . . . . . 4604 1 141 . 1 1 17 17 AIB CB1 C 13 29.4 0.2 . 1 . . . . . . . . 4604 1 142 . 1 1 17 17 AIB HB21 H 1 1.40 0.01 . 2 . . . . . . . . 4604 1 143 . 1 1 17 17 AIB CB2 C 13 25.4 0.2 . 1 . . . . . . . . 4604 1 144 . 1 1 17 17 AIB C C 13 178.9 0.2 . 1 . . . . . . . . 4604 1 145 . 1 1 18 18 AIB H H 1 7.45 0.01 . 1 . . . . . . . . 4604 1 146 . 1 1 18 18 AIB CA C 13 58.9 0.2 . 1 . . . . . . . . 4604 1 147 . 1 1 18 18 AIB HB11 H 1 1.54 0.01 . 2 . . . . . . . . 4604 1 148 . 1 1 18 18 AIB CB1 C 13 29.9 0.2 . 1 . . . . . . . . 4604 1 149 . 1 1 18 18 AIB HB21 H 1 1.52 0.01 . 2 . . . . . . . . 4604 1 150 . 1 1 18 18 AIB CB2 C 13 25.2 0.2 . 1 . . . . . . . . 4604 1 151 . 1 1 18 18 AIB C C 13 180.8 0.2 . 1 . . . . . . . . 4604 1 152 . 1 1 19 19 GLN H H 1 7.89 0.01 . 1 . . . . . . . . 4604 1 153 . 1 1 19 19 GLN HA H 1 4.18 0.01 . 1 . . . . . . . . 4604 1 154 . 1 1 19 19 GLN CB C 13 29.2 0.2 . 1 . . . . . . . . 4604 1 155 . 1 1 19 19 GLN HB2 H 1 2.23 0.01 . 2 . . . . . . . . 4604 1 156 . 1 1 19 19 GLN HB3 H 1 2.01 0.01 . 2 . . . . . . . . 4604 1 157 . 1 1 19 19 GLN CG C 13 34.3 0.2 . 1 . . . . . . . . 4604 1 158 . 1 1 19 19 GLN HG2 H 1 2.33 0.01 . 1 . . . . . . . . 4604 1 159 . 1 1 19 19 GLN HG3 H 1 2.33 0.01 . 1 . . . . . . . . 4604 1 160 . 1 1 19 19 GLN CD C 13 179.7 0.2 . 1 . . . . . . . . 4604 1 161 . 1 1 19 19 GLN HE21 H 1 6.71 0.01 . 2 . . . . . . . . 4604 1 162 . 1 1 19 19 GLN HE22 H 1 7.30 0.01 . 2 . . . . . . . . 4604 1 163 . 1 1 20 20 TPL H H 1 7.57 0.01 . 1 . . . . . . . . 4604 1 164 . 1 1 20 20 TPL CA C 13 56.2 0.2 . 1 . . . . . . . . 4604 1 165 . 1 1 20 20 TPL HA H 1 4.24 0.01 . 1 . . . . . . . . 4604 1 166 . 1 1 20 20 TPL CB1 C 13 29.5 0.2 . 1 . . . . . . . . 4604 1 167 . 1 1 20 20 TPL HB1 H 1 2.94 0.01 . 2 . . . . . . . . 4604 1 168 . 1 1 20 20 TPL HB2 H 1 2.83 0.01 . 2 . . . . . . . . 4604 1 169 . 1 1 20 20 TPL CG C 13 113.7 0.2 . 1 . . . . . . . . 4604 1 170 . 1 1 20 20 TPL CD1 C 13 126.0 0.2 . 1 . . . . . . . . 4604 1 171 . 1 1 20 20 TPL CD2 C 13 130.5 0.2 . 1 . . . . . . . . 4604 1 172 . 1 1 20 20 TPL CE3 C 13 120.5 0.2 . 1 . . . . . . . . 4604 1 173 . 1 1 20 20 TPL CE2 C 13 139.1 0.2 . 1 . . . . . . . . 4604 1 174 . 1 1 20 20 TPL HD1 H 1 7.26 0.01 . 1 . . . . . . . . 4604 1 175 . 1 1 20 20 TPL HE3 H 1 7.44 0.01 . 1 . . . . . . . . 4604 1 176 . 1 1 20 20 TPL CZ3 C 13 121.1 0.2 . 1 . . . . . . . . 4604 1 177 . 1 1 20 20 TPL CZ2 C 13 114.4 0.2 . 1 . . . . . . . . 4604 1 178 . 1 1 20 20 TPL HE1 H 1 10.47 0.01 . 1 . . . . . . . . 4604 1 179 . 1 1 20 20 TPL HZ3 H 1 6.93 0.01 . 1 . . . . . . . . 4604 1 180 . 1 1 20 20 TPL CH2 C 13 123.7 0.2 . 1 . . . . . . . . 4604 1 181 . 1 1 20 20 TPL HZ2 H 1 7.43 0.01 . 1 . . . . . . . . 4604 1 182 . 1 1 20 20 TPL HH2 H 1 7.04 0.01 . 1 . . . . . . . . 4604 1 183 . 1 1 20 20 TPL H2 H 1 3.69 0.01 . 2 . . . . . . . . 4604 1 stop_ save_