data_4464 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4464 _Entry.Title ; Chemical shifts of the major form of the cyclic peptide contryphan-Sm ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-23 _Entry.Accession_date 1999-11-24 _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 Paul Pallaghy . K. . 4464 2 Weilan He . . . 4464 3 Elsie Jimenez . C. . 4464 4 Baldomero Olivera . M. . 4464 5 Raymond Norton . S. . 4464 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4464 coupling_constants 1 4464 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 51 4464 'coupling constants' 5 4464 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 4464 1 . . 2006-09-22 . update BMRB 'Updated non-standard residue nomenclature' 4464 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4406 . 4464 BMRB 4408 . 4464 BMRB 4468 . 4464 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4464 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20496763 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structures of the Contryphan Family of Cyclic Peptides. Role of Electrostatic Interactions in Cis-trans Isomerism ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 39 _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 12845 _Citation.Page_last 12852 _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 Paul Pallaghy . K. . 4464 1 2 Weilan He . . . 4464 1 3 Elsie Jimenez . C. . 4464 1 4 Baldomero Olivera . M. . 4464 1 5 Raymond Norton . S. . 4464 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cis-trans isomerism' 4464 1 contryphan 4464 1 'structure, NMR' 4464 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_contryphan-Sm _Assembly.Sf_category assembly _Assembly.Sf_framecode system_contryphan-Sm _Assembly.Entry_ID 4464 _Assembly.ID 1 _Assembly.Name contryphan-Sm _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 'all disulfide bound' _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 4464 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 'contryphan-Sm monomer' 1 $contryphan-Sm . . . native . . . . . 4464 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 4464 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 1dfy . . . . . . 4464 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID contryphan-Sm abbreviation 4464 1 contryphan-Sm system 4464 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID "Unknown. Causes 'stiff tail' syndrome when injected in mice" 4464 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_contryphan-Sm _Entity.Sf_category entity _Entity.Sf_framecode contryphan-Sm _Entity.Entry_ID 4464 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name contryphan-Sm _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 GCXXQPWC _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 contryphan-Sm common 4464 1 none abbreviation 4464 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 . GLY . 4464 1 2 . CYS . 4464 1 3 . HYP . 4464 1 4 . DTR . 4464 1 5 . GLN . 4464 1 6 . PRO . 4464 1 7 . TRP . 4464 1 8 . CYS . 4464 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 4464 1 . CYS 2 2 4464 1 . HYP 3 3 4464 1 . DTR 4 4 4464 1 . GLN 5 5 4464 1 . PRO 6 6 4464 1 . TRP 7 7 4464 1 . CYS 8 8 4464 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 4464 _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 $contryphan-Sm . 89452 organism . 'Conus stercusmuscarum' 'Conus stercusmuscarum' . . Eukaryota Metazoa Conus stercusmuscarum . . . 'venom duct' . . . . . . . . . . . . . . . . . 4464 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 4464 _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 $contryphan-Sm . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4464 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 4464 _Chem_comp.ID HYP _Chem_comp.Provenance . _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 11:04:30 2011 ; _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 4464 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4464 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 4464 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 4464 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 4464 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 4464 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 4464 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 4464 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 4464 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 0 . . . . no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 4464 HYP CA . CA . . C . . S 0 . . . . no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 4464 HYP C . C . . C . . N 0 . . . . no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 4464 HYP O . O . . O . . N 0 . . . . no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 4464 HYP CB . CB . . C . . N 0 . . . . no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 4464 HYP CG . CG . . C . . R 0 . . . . no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 4464 HYP CD . CD . . C . . N 0 . . . . no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 4464 HYP OD1 . OD1 . . O . . N 0 . . . . no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 4464 HYP OXT . OXT . . O . . N 0 . . . . no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 4464 HYP H . H . . H . . N 0 . . . . no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 4464 HYP HA . HA . . H . . N 0 . . . . no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 4464 HYP HB2 . HB2 . . H . . N 0 . . . . no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 4464 HYP HB3 . HB3 . . H . . N 0 . . . . no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 4464 HYP HG . HG . . H . . N 0 . . . . no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 4464 HYP HD22 . HD22 . . H . . N 0 . . . . no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 4464 HYP HD23 . HD23 . . H . . N 0 . . . . no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 4464 HYP HD1 . HD1 . . H . . N 0 . . . . no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 4464 HYP HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 4464 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 . 4464 HYP 2 . SING N CD no N 2 . 4464 HYP 3 . SING N H no N 3 . 4464 HYP 4 . SING CA C no N 4 . 4464 HYP 5 . SING CA CB no N 5 . 4464 HYP 6 . SING CA HA no N 6 . 4464 HYP 7 . DOUB C O no N 7 . 4464 HYP 8 . SING C OXT no N 8 . 4464 HYP 9 . SING CB CG no N 9 . 4464 HYP 10 . SING CB HB2 no N 10 . 4464 HYP 11 . SING CB HB3 no N 11 . 4464 HYP 12 . SING CG CD no N 12 . 4464 HYP 13 . SING CG OD1 no N 13 . 4464 HYP 14 . SING CG HG no N 14 . 4464 HYP 15 . SING CD HD22 no N 15 . 4464 HYP 16 . SING CD HD23 no N 16 . 4464 HYP 17 . SING OD1 HD1 no N 17 . 4464 HYP 18 . SING OXT HXT no N 18 . 4464 HYP stop_ save_ save_chem_comp_DTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTR _Chem_comp.Entry_ID 4464 _Chem_comp.ID DTR _Chem_comp.Provenance . _Chem_comp.Name D-TRYPTOPHAN _Chem_comp.Type 'D-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code W _Chem_comp.Three_letter_code DTR _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O2' _Chem_comp.Formula_weight 204.225 _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 . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jul 18 11:06:57 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 4464 DTR c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4464 DTR InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 InChI InChI 1.03 4464 DTR N[C@H](Cc1c[nH]c2ccccc12)C(O)=O SMILES_CANONICAL CACTVS 3.341 4464 DTR N[CH](Cc1c[nH]c2ccccc12)C(O)=O SMILES CACTVS 3.341 4464 DTR O=C(O)C(N)Cc2c1ccccc1nc2 SMILES ACDLabs 10.04 4464 DTR QIVBCDIJIAJPQS-SECBINFHSA-N InChIKey InChI 1.03 4464 DTR 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-3-(1H-indol-3-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4464 DTR D-tryptophan 'SYSTEMATIC NAME' ACDLabs 10.04 4464 DTR 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 0 . . . . no no . . . . 25.884 . -1.142 . 31.084 . -3.573 2.693 6.696 1 . 4464 DTR CA . CA . . C . . R 0 . . . . no no . . . . 26.759 . -0.275 . 30.317 . -3.624 1.467 5.940 2 . 4464 DTR CB . CB . . C . . N 0 . . . . no no . . . . 27.586 . 0.645 . 31.239 . -4.233 1.707 4.538 3 . 4464 DTR CG . CG . . C . . N 0 . . . . yes no . . . . 26.725 . 1.588 . 32.059 . -3.859 0.690 3.536 4 . 4464 DTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 26.177 . 1.335 . 33.256 . -4.547 -0.472 3.274 5 . 4464 DTR NE1 . NE1 . . N . . N 0 . . . . yes no . . . . 25.402 . 2.400 . 33.668 . -3.882 -1.142 2.282 6 . 4464 DTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 25.459 . 3.371 . 32.706 . -2.768 -0.432 1.894 7 . 4464 DTR CZ2 . CZ2 . . C . . N 0 . . . . yes no . . . . 24.842 . 4.628 . 32.664 . -1.802 -0.724 0.925 8 . 4464 DTR CH2 . CH2 . . C . . N 0 . . . . yes no . . . . 25.090 . 5.406 . 31.550 . -0.767 0.197 0.745 9 . 4464 DTR CZ3 . CZ3 . . C . . N 0 . . . . yes no . . . . 25.904 . 4.977 . 30.525 . -0.704 1.364 1.504 10 . 4464 DTR CE3 . CE3 . . C . . N 0 . . . . yes no . . . . 26.519 . 3.714 . 30.561 . -1.677 1.644 2.470 11 . 4464 DTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 26.285 . 2.900 . 31.676 . -2.730 0.729 2.669 12 . 4464 DTR C . C . . C . . N 0 . . . . no no . . . . 25.913 . 0.577 . 29.346 . -4.393 0.392 6.694 13 . 4464 DTR O . O . . O . . N 0 . . . . no no . . . . 26.347 . 0.870 . 28.231 . -5.360 0.640 7.407 14 . 4464 DTR OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -3.933 -0.869 6.514 15 . 4464 DTR H . H . . H . . N 0 . . . . no no . . . . 25.005 . -0.686 . 31.227 . -4.431 3.093 7.035 16 . 4464 DTR HN2 . HN2 . . H . . N 0 . . . . no no . . . . 26.304 . -1.341 . 31.969 . -2.722 3.230 6.698 17 . 4464 DTR HA . HA . . H . . N 0 . . . . no no . . . . 27.461 . -0.903 . 29.749 . -2.588 1.119 5.857 18 . 4464 DTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 28.235 . 1.260 . 30.598 . -5.338 1.752 4.630 19 . 4464 DTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 28.163 . 0.014 . 31.931 . -3.955 2.728 4.202 20 . 4464 DTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 26.322 . 0.425 . 33.819 . -5.450 -0.884 3.703 21 . 4464 DTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 24.887 . 2.453 . 34.523 . -4.166 -2.030 1.891 22 . 4464 DTR HZ2 . HZ2 . . H . . N 0 . . . . no no . . . . 24.203 . 4.972 . 33.464 . -1.851 -1.632 0.332 23 . 4464 DTR HH2 . HH2 . . H . . N 0 . . . . no no . . . . 24.631 . 6.381 . 31.480 . -0.000 -0.000 0.000 24 . 4464 DTR HZ3 . HZ3 . . H . . N 0 . . . . no no . . . . 26.073 . 5.624 . 29.677 . 0.110 2.066 1.346 25 . 4464 DTR HE3 . HE3 . . H . . N 0 . . . . no no . . . . 27.153 . 3.381 . 29.753 . -1.614 2.557 3.054 26 . 4464 DTR HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.520 . 0.524 . -0.597 . -4.432 -1.562 6.995 27 . 4464 DTR 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 . 4464 DTR 2 . SING N H no N 2 . 4464 DTR 3 . SING N HN2 no N 3 . 4464 DTR 4 . SING CA CB no N 4 . 4464 DTR 5 . SING CA C no N 5 . 4464 DTR 6 . SING CA HA no N 6 . 4464 DTR 7 . SING CB CG no N 7 . 4464 DTR 8 . SING CB HB2 no N 8 . 4464 DTR 9 . SING CB HB3 no N 9 . 4464 DTR 10 . DOUB CG CD1 yes N 10 . 4464 DTR 11 . SING CG CD2 yes N 11 . 4464 DTR 12 . SING CD1 NE1 yes N 12 . 4464 DTR 13 . SING CD1 HD1 no N 13 . 4464 DTR 14 . SING NE1 CE2 yes N 14 . 4464 DTR 15 . SING NE1 HE1 no N 15 . 4464 DTR 16 . DOUB CE2 CZ2 yes N 16 . 4464 DTR 17 . SING CE2 CD2 yes N 17 . 4464 DTR 18 . SING CZ2 CH2 yes N 18 . 4464 DTR 19 . SING CZ2 HZ2 no N 19 . 4464 DTR 20 . DOUB CH2 CZ3 yes N 20 . 4464 DTR 21 . SING CH2 HH2 no N 21 . 4464 DTR 22 . SING CZ3 CE3 yes N 22 . 4464 DTR 23 . SING CZ3 HZ3 no N 23 . 4464 DTR 24 . DOUB CE3 CD2 yes N 24 . 4464 DTR 25 . SING CE3 HE3 no N 25 . 4464 DTR 26 . DOUB C O no N 26 . 4464 DTR 27 . SING C OXT no N 27 . 4464 DTR 28 . SING OXT HXT no N 28 . 4464 DTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4464 _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 contryphan-Sm . . . 1 $contryphan-Sm . . 5.0 . . mM . . . . 4464 1 stop_ save_ ####################### # Sample conditions # ####################### save_CSR_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode CSR_1 _Sample_condition_list.Entry_ID 4464 _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 2.9 0.2 pH 4464 1 temperature 278 0.5 K 4464 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4464 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4464 _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 unknown unknown . . 'spectrometer information not available' . . 4464 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 4464 _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 $sample_1 . . . 1 $CSR_1 . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4464 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 4464 _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 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4464 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_CS_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CS_1 _Assigned_chem_shift_list.Entry_ID 4464 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $CSR_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 . 4464 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 GLY HA2 H 1 3.84 . . 1 . . . . . . . . 4464 1 2 . 1 1 1 1 GLY HA3 H 1 3.84 . . 1 . . . . . . . . 4464 1 3 . 1 1 2 2 CYS H H 1 8.57 . . 1 . . . . . . . . 4464 1 4 . 1 1 2 2 CYS HA H 1 4.64 . . 1 . . . . . . . . 4464 1 5 . 1 1 2 2 CYS HB2 H 1 2.57 . . 1 . . . . . . . . 4464 1 6 . 1 1 2 2 CYS HB3 H 1 3.06 . . 1 . . . . . . . . 4464 1 7 . 1 1 3 3 HYP HA H 1 4.44 . . 1 . . . . . . . . 4464 1 8 . 1 1 3 3 HYP HB2 H 1 1.07 . . 1 . . . . . . . . 4464 1 9 . 1 1 3 3 HYP HB3 H 1 2.06 . . 1 . . . . . . . . 4464 1 10 . 1 1 3 3 HYP HG H 1 3.69 . . 1 . . . . . . . . 4464 1 11 . 1 1 3 3 HYP HD22 H 1 3.36 . . 1 . . . . . . . . 4464 1 12 . 1 1 3 3 HYP HD23 H 1 3.27 . . 1 . . . . . . . . 4464 1 13 . 1 1 4 4 DTR H H 1 8.83 . . 1 . . . . . . . . 4464 1 14 . 1 1 4 4 DTR HA H 1 5.11 . . 1 . . . . . . . . 4464 1 15 . 1 1 4 4 DTR HB2 H 1 3.03 . . 1 . . . . . . . . 4464 1 16 . 1 1 4 4 DTR HB3 H 1 3.39 . . 1 . . . . . . . . 4464 1 17 . 1 1 4 4 DTR HD1 H 1 7.19 . . 1 . . . . . . . . 4464 1 18 . 1 1 4 4 DTR HE1 H 1 10.17 . . 1 . . . . . . . . 4464 1 19 . 1 1 4 4 DTR HE3 H 1 7.57 . . 1 . . . . . . . . 4464 1 20 . 1 1 4 4 DTR HZ2 H 1 7.45 . . 1 . . . . . . . . 4464 1 21 . 1 1 4 4 DTR HZ3 H 1 7.08 . . 1 . . . . . . . . 4464 1 22 . 1 1 4 4 DTR HH2 H 1 7.19 . . 1 . . . . . . . . 4464 1 23 . 1 1 5 5 GLN H H 1 6.98 . . 1 . . . . . . . . 4464 1 24 . 1 1 5 5 GLN HA H 1 4.64 . . 1 . . . . . . . . 4464 1 25 . 1 1 5 5 GLN HB2 H 1 0.73 . . 1 . . . . . . . . 4464 1 26 . 1 1 5 5 GLN HB3 H 1 0.73 . . 1 . . . . . . . . 4464 1 27 . 1 1 5 5 GLN HG2 H 1 2.17 . . 1 . . . . . . . . 4464 1 28 . 1 1 5 5 GLN HG3 H 1 2.17 . . 1 . . . . . . . . 4464 1 29 . 1 1 5 5 GLN HE21 H 1 6.87 . . 1 . . . . . . . . 4464 1 30 . 1 1 5 5 GLN HE22 H 1 7.49 . . 1 . . . . . . . . 4464 1 31 . 1 1 6 6 PRO HA H 1 4.13 . . 1 . . . . . . . . 4464 1 32 . 1 1 6 6 PRO HB2 H 1 2.04 . . 1 . . . . . . . . 4464 1 33 . 1 1 6 6 PRO HB3 H 1 2.38 . . 1 . . . . . . . . 4464 1 34 . 1 1 6 6 PRO HG2 H 1 2.09 . . 1 . . . . . . . . 4464 1 35 . 1 1 6 6 PRO HG3 H 1 2.16 . . 1 . . . . . . . . 4464 1 36 . 1 1 6 6 PRO HD2 H 1 3.45 . . 1 . . . . . . . . 4464 1 37 . 1 1 6 6 PRO HD3 H 1 3.64 . . 1 . . . . . . . . 4464 1 38 . 1 1 7 7 TRP H H 1 6.49 . . 1 . . . . . . . . 4464 1 39 . 1 1 7 7 TRP HA H 1 4.74 . . 1 . . . . . . . . 4464 1 40 . 1 1 7 7 TRP HB2 H 1 3.26 . . 1 . . . . . . . . 4464 1 41 . 1 1 7 7 TRP HB3 H 1 3.56 . . 1 . . . . . . . . 4464 1 42 . 1 1 7 7 TRP HD1 H 1 7.14 . . 1 . . . . . . . . 4464 1 43 . 1 1 7 7 TRP HE1 H 1 10.35 . . 1 . . . . . . . . 4464 1 44 . 1 1 7 7 TRP HE3 H 1 7.60 . . 1 . . . . . . . . 4464 1 45 . 1 1 7 7 TRP HZ2 H 1 7.43 . . 1 . . . . . . . . 4464 1 46 . 1 1 7 7 TRP HZ3 H 1 7.22 . . 1 . . . . . . . . 4464 1 47 . 1 1 7 7 TRP HH2 H 1 7.22 . . 1 . . . . . . . . 4464 1 48 . 1 1 8 8 CYS H H 1 7.21 . . 1 . . . . . . . . 4464 1 49 . 1 1 8 8 CYS HA H 1 4.24 . . 1 . . . . . . . . 4464 1 50 . 1 1 8 8 CYS HB2 H 1 3.10 . . 1 . . . . . . . . 4464 1 51 . 1 1 8 8 CYS HB3 H 1 3.10 . . 1 . . . . . . . . 4464 1 stop_ save_