data_20113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20113 _Entry.Title ; 1H, 13C assignments and NMR structure of temporin-SHf ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-12-10 _Entry.Accession_date 2009-12-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Olivier Lequin . . . 20113 2 Nicole Goasdoue . . . 20113 3 Feten Abbassi . . . 20113 4 Christophe Piesse . . . 20113 5 Thierry Foulon . . . 20113 6 Pierre Nicolas . . . 20113 7 Ali Ladram . . . 20113 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University Pierre and Marie Curie' UPMC_UnivParis06 20113 2 . 'UMR 7203 CNRS' CNRS 20113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 20113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 53 20113 '1H chemical shifts' 120 20113 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 . . 2010-05-25 2010-12-17 update BMRB 'complete entry citation' 20113 1 . . 2010-05-19 2009-12-17 original author 'original release' 20113 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20113 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20308076 _Citation.Full_citation . _Citation.Title 'Temporin-SHf, a New Type of Phe-rich and Hydrophobic Ultrashort Antimicrobial Peptide.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 22 _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 16880 _Citation.Page_last 16892 _Citation.Year 2010 _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 Feten Abbassi . . . 20113 1 2 Olivier Lequin . . . 20113 1 3 Christophe Piesse . . . 20113 1 4 Nicole Goasdoue . . . 20113 1 5 Thierry Foulon . . . 20113 1 6 Pierre Nicolas . . . 20113 1 7 Ali Ladram . . . 20113 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amphibian skin' 20113 1 'antimicrobial peptide' 20113 1 micelle 20113 1 NMR 20113 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20113 _Assembly.ID 1 _Assembly.Name Temporin-SHf _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Temporin-SHf 1 $entity A . yes native no no . . . 20113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20113 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Temporin-SHf _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code FFFLSRIX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1077.311 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; amidated Phe residue at the C-terminus (L-Phenylalaninamide PHE_NH2) ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . GB AM903076 . . . . . . . . . . . . . . . . 20113 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial peptide' 20113 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 . PHE . 20113 1 2 . PHE . 20113 1 3 . PHE . 20113 1 4 . LEU . 20113 1 5 . SER . 20113 1 6 . ARG . 20113 1 7 . ILE . 20113 1 8 . NFA . 20113 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 . PHE 1 1 20113 1 . PHE 2 2 20113 1 . PHE 3 3 20113 1 . LEU 4 4 20113 1 . SER 5 5 20113 1 . ARG 6 6 20113 1 . ILE 7 7 20113 1 . NFA 8 8 20113 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 20113 _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 $entity . 70019 organism . 'Pelophylax saharica' 'Sahara frog' . . Eukaryota Metazoa Pelophylax saharica . . . . . . . . . . . . . . . . . . . . . 20113 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 20113 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20113 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NFA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NFA _Chem_comp.Entry_ID 20113 _Chem_comp.ID NFA _Chem_comp.Provenance . _Chem_comp.Name 'PHENYLALANINE AMIDE' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NFA _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code NFA _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 PHE _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N2 O' _Chem_comp.Formula_weight 164.204 _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 1QA7 _Chem_comp.Processing_site RCSB _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 Tue Jun 9 15:24:00 2009 ; _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 c1ccc(cc1)CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 20113 NFA c1ccc(cc1)C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20113 NFA InChI=1/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)/t8-/m0/s1/f/h11H2 InChI InChI 1.02b 20113 NFA N[C@@H](Cc1ccccc1)C(N)=O SMILES_CANONICAL CACTVS 3.341 20113 NFA N[CH](Cc1ccccc1)C(N)=O SMILES CACTVS 3.341 20113 NFA OBSIQMZKFXFYLV-LGBOHAHPDW InChIKey InChI 1.02b 20113 NFA O=C(N)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 20113 NFA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S)-2-amino-3-phenyl-propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20113 NFA L-phenylalaninamide 'SYSTEMATIC NAME' ACDLabs 10.04 20113 NFA 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 . . N 0 . . . . . . . . . . 2.370 . 8.912 . 105.448 . -0.120 0.044 2.778 . . 20113 NFA CA . CA . . C . . S 0 . . . . . . . . . . 3.854 . 8.980 . 105.114 . -0.029 0.425 1.323 . . 20113 NFA CB . CB . . C . . N 0 . . . . . . . . . . 4.298 . 10.463 . 105.165 . -0.270 -0.812 0.456 . . 20113 NFA CD1 . CD1 . . C . . N 0 . . . . . . . . . . 6.726 . 9.681 . 105.130 . 1.036 -0.494 -1.654 . . 20113 NFA CD2 . CD2 . . C . . N 0 . . . . . . . . . . 6.271 . 11.966 . 104.590 . -1.312 -0.026 -1.679 . . 20113 NFA CE1 . CE1 . . C . . N 0 . . . . . . . . . . 8.119 . 9.929 . 104.973 . 1.119 -0.144 -2.989 . . 20113 NFA CE2 . CE2 . . C . . N 0 . . . . . . . . . . 7.636 . 12.174 . 104.296 . -1.227 0.327 -3.013 . . 20113 NFA CG . CG . . C . . N 0 . . . . . . . . . . 5.794 . 10.698 . 104.950 . -0.179 -0.431 -0.998 . . 20113 NFA CZ . CZ . . C . . N 0 . . . . . . . . . . 8.562 . 11.167 . 104.538 . -0.012 0.266 -3.668 . . 20113 NFA H . H . . H . . N 0 . . . . . . . . . . 4.952 . 8.454 . 103.544 . 1.357 1.110 0.044 . . 20113 NFA H2 . H2 . . H . . N 0 . . . . . . . . . . 3.356 . 8.859 . 103.078 . 1.968 0.238 1.264 . . 20113 NFA HA . HA . . H . . N 0 . . . . . . . . . . 4.510 . 8.423 . 105.822 . -0.782 1.179 1.097 . . 20113 NFA HB2 . HB2 . . H . . N 0 . . . . . . . . . . 3.705 . 11.067 . 104.439 . 0.483 -1.566 0.682 . . 20113 NFA HB3 . HB3 . . H . . N 0 . . . . . . . . . . 3.968 . 10.930 . 106.122 . -1.261 -1.215 0.665 . . 20113 NFA HD1 . HD1 . . H . . N 0 . . . . . . . . . . 6.359 . 8.675 . 105.397 . 1.920 -0.815 -1.124 . . 20113 NFA HD2 . HD2 . . H . . N 0 . . . . . . . . . . 5.563 . 12.810 . 104.537 . -2.261 0.021 -1.166 . . 20113 NFA HE1 . HE1 . . H . . N 0 . . . . . . . . . . 8.867 . 9.149 . 105.192 . 2.069 -0.192 -3.502 . . 20113 NFA HE2 . HE2 . . H . . N 0 . . . . . . . . . . 7.982 . 13.132 . 103.873 . -2.111 0.648 -3.543 . . 20113 NFA HXT1 . HXT1 . . H . . N 0 . . . . . . . . . . 2.677 . 7.833 . 107.313 . -1.363 -0.140 4.354 . . 20113 NFA HXT2 . HXT2 . . H . . N 0 . . . . . . . . . . 0.999 . 8.198 . 106.901 . -2.099 0.393 2.941 . . 20113 NFA HZ . HZ . . H . . N 0 . . . . . . . . . . 9.639 . 11.348 . 104.386 . 0.053 0.539 -4.711 . . 20113 NFA N . N . . N . . N 0 . . . . . . . . . . 3.958 . 8.409 . 103.768 . 1.306 0.967 1.041 . . 20113 NFA NXT . NXT . . N . . N 0 . . . . . . . . . . 1.994 . 8.244 . 106.678 . -1.304 0.104 3.418 . . 20113 NFA O . O . . O . . N 0 . . . . . . . . . . 1.532 . 9.415 . 104.669 . 0.872 -0.316 3.374 . . 20113 NFA 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 . . . . 20113 NFA 2 . SING N H . . . . 20113 NFA 3 . SING N H2 . . . . 20113 NFA 4 . SING CA C . . . . 20113 NFA 5 . SING CA CB . . . . 20113 NFA 6 . SING CA HA . . . . 20113 NFA 7 . DOUB C O . . . . 20113 NFA 8 . SING C NXT . . . . 20113 NFA 9 . SING CB CG . . . . 20113 NFA 10 . SING CB HB2 . . . . 20113 NFA 11 . SING CB HB3 . . . . 20113 NFA 12 . DOUB CG CD1 . . . . 20113 NFA 13 . SING CG CD2 . . . . 20113 NFA 14 . SING CD1 CE1 . . . . 20113 NFA 15 . SING CD1 HD1 . . . . 20113 NFA 16 . DOUB CD2 CE2 . . . . 20113 NFA 17 . SING CD2 HD2 . . . . 20113 NFA 18 . DOUB CE1 CZ . . . . 20113 NFA 19 . SING CE1 HE1 . . . . 20113 NFA 20 . SING CE2 CZ . . . . 20113 NFA 21 . SING CE2 HE2 . . . . 20113 NFA 22 . SING CZ HZ . . . . 20113 NFA 23 . SING NXT HXT1 . . . . 20113 NFA 24 . SING NXT HXT2 . . . . 20113 NFA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20113 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 20113 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 20113 1 3 DPC [U-2H] . . . . . . 120 . . mM . . . . 20113 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20113 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20113 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 20113 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1.4 . . mM . . . . 20113 2 2 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 20113 2 3 SDS 'natural abundance' . . . . . . 80 . . mM . . . . 20113 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20113 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20113 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 20113 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.4 . pH 20113 1 pressure 1 . atm 20113 1 temperature 293 . K 20113 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 20113 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.4 . pH 20113 2 pressure 1 . atm 20113 2 temperature 313 . K 20113 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20113 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20113 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20113 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 20113 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 20113 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20113 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 20113 _Software.ID 3 _Software.Name DYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 20113 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20113 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20113 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20113 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20113 4 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 20113 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20113 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 'TCI cryoprobe' . . 20113 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 20113 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20113 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20113 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20113 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20113 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20113 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20113 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20113 _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 C 13 DSS 'methyl carbons' . . . . ppm 0.00 internal direct 0.251449530 . . . . . . . . . 20113 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20113 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 20113 _Chem_shift_reference.ID 2 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . . . . . 20113 2 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 20113 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20113 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 20113 1 2 '2D 1H-1H TOCSY' . . . 20113 1 3 '2D 1H-13C HSQC' . . . 20113 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 PHE HA H 1 4.273 0.01 . 1 . . . . 1 PHE HA . 20113 1 2 . 1 1 1 1 PHE HB2 H 1 3.130 0.01 . 2 . . . . 1 PHE HB2 . 20113 1 3 . 1 1 1 1 PHE HB3 H 1 3.130 0.01 . 2 . . . . 1 PHE HB3 . 20113 1 4 . 1 1 1 1 PHE HD1 H 1 7.314 0.01 . 3 . . . . 1 PHE HD1 . 20113 1 5 . 1 1 1 1 PHE HD2 H 1 7.314 0.01 . 3 . . . . 1 PHE HD2 . 20113 1 6 . 1 1 1 1 PHE CA C 13 56.051 0.10 . 1 . . . . 1 PHE CA . 20113 1 7 . 1 1 1 1 PHE CB C 13 39.137 0.10 . 1 . . . . 1 PHE CB . 20113 1 8 . 1 1 1 1 PHE CD1 C 13 131.792 0.10 . 3 . . . . 1 PHE CD1 . 20113 1 9 . 1 1 1 1 PHE CD2 C 13 131.792 0.10 . 3 . . . . 1 PHE CD2 . 20113 1 10 . 1 1 2 2 PHE H H 1 8.920 0.01 . 1 . . . . 2 PHE H . 20113 1 11 . 1 1 2 2 PHE HA H 1 4.526 0.01 . 1 . . . . 2 PHE HA . 20113 1 12 . 1 1 2 2 PHE HB2 H 1 3.079 0.01 . 2 . . . . 2 PHE HB2 . 20113 1 13 . 1 1 2 2 PHE HB3 H 1 3.022 0.01 . 2 . . . . 2 PHE HB3 . 20113 1 14 . 1 1 2 2 PHE HD1 H 1 7.183 0.01 . 3 . . . . 2 PHE HD1 . 20113 1 15 . 1 1 2 2 PHE HD2 H 1 7.183 0.01 . 3 . . . . 2 PHE HD2 . 20113 1 16 . 1 1 2 2 PHE CA C 13 58.049 0.10 . 1 . . . . 2 PHE CA . 20113 1 17 . 1 1 2 2 PHE CB C 13 38.867 0.10 . 1 . . . . 2 PHE CB . 20113 1 18 . 1 1 3 3 PHE H H 1 8.450 0.01 . 1 . . . . 3 PHE H . 20113 1 19 . 1 1 3 3 PHE HA H 1 4.306 0.01 . 1 . . . . 3 PHE HA . 20113 1 20 . 1 1 3 3 PHE HB2 H 1 3.132 0.01 . 2 . . . . 3 PHE HB2 . 20113 1 21 . 1 1 3 3 PHE HB3 H 1 3.021 0.01 . 2 . . . . 3 PHE HB3 . 20113 1 22 . 1 1 3 3 PHE HD1 H 1 7.161 0.01 . 3 . . . . 3 PHE HD1 . 20113 1 23 . 1 1 3 3 PHE HD2 H 1 7.161 0.01 . 3 . . . . 3 PHE HD2 . 20113 1 24 . 1 1 3 3 PHE HE1 H 1 7.317 0.01 . 3 . . . . 3 PHE HE1 . 20113 1 25 . 1 1 3 3 PHE HE2 H 1 7.317 0.01 . 3 . . . . 3 PHE HE2 . 20113 1 26 . 1 1 3 3 PHE CA C 13 59.283 0.10 . 1 . . . . 3 PHE CA . 20113 1 27 . 1 1 3 3 PHE CB C 13 38.906 0.10 . 1 . . . . 3 PHE CB . 20113 1 28 . 1 1 4 4 LEU H H 1 8.052 0.01 . 1 . . . . 4 LEU H . 20113 1 29 . 1 1 4 4 LEU HA H 1 3.990 0.01 . 1 . . . . 4 LEU HA . 20113 1 30 . 1 1 4 4 LEU HB2 H 1 1.768 0.01 . 2 . . . . 4 LEU HB2 . 20113 1 31 . 1 1 4 4 LEU HB3 H 1 1.602 0.01 . 2 . . . . 4 LEU HB3 . 20113 1 32 . 1 1 4 4 LEU HD11 H 1 0.981 0.01 . 2 . . . . 4 LEU HD11 . 20113 1 33 . 1 1 4 4 LEU HD12 H 1 0.981 0.01 . 2 . . . . 4 LEU HD12 . 20113 1 34 . 1 1 4 4 LEU HD13 H 1 0.981 0.01 . 2 . . . . 4 LEU HD13 . 20113 1 35 . 1 1 4 4 LEU HD21 H 1 0.911 0.01 . 2 . . . . 4 LEU HD21 . 20113 1 36 . 1 1 4 4 LEU HD22 H 1 0.911 0.01 . 2 . . . . 4 LEU HD22 . 20113 1 37 . 1 1 4 4 LEU HD23 H 1 0.911 0.01 . 2 . . . . 4 LEU HD23 . 20113 1 38 . 1 1 4 4 LEU HG H 1 1.624 0.01 . 1 . . . . 4 LEU HG . 20113 1 39 . 1 1 4 4 LEU CA C 13 56.454 0.10 . 1 . . . . 4 LEU CA . 20113 1 40 . 1 1 4 4 LEU CB C 13 41.023 0.10 . 1 . . . . 4 LEU CB . 20113 1 41 . 1 1 4 4 LEU CD1 C 13 25.315 0.10 . 2 . . . . 4 LEU CD1 . 20113 1 42 . 1 1 4 4 LEU CD2 C 13 23.201 0.10 . 2 . . . . 4 LEU CD2 . 20113 1 43 . 1 1 4 4 LEU CG C 13 26.802 0.10 . 1 . . . . 4 LEU CG . 20113 1 44 . 1 1 5 5 SER H H 1 8.249 0.01 . 1 . . . . 5 SER H . 20113 1 45 . 1 1 5 5 SER HA H 1 4.195 0.01 . 1 . . . . 5 SER HA . 20113 1 46 . 1 1 5 5 SER HB2 H 1 3.907 0.01 . 2 . . . . 5 SER HB2 . 20113 1 47 . 1 1 5 5 SER HB3 H 1 3.907 0.01 . 2 . . . . 5 SER HB3 . 20113 1 48 . 1 1 5 5 SER CA C 13 60.950 0.10 . 1 . . . . 5 SER CA . 20113 1 49 . 1 1 5 5 SER CB C 13 61.931 0.10 . 1 . . . . 5 SER CB . 20113 1 50 . 1 1 6 6 ARG H H 1 7.859 0.01 . 1 . . . . 6 ARG H . 20113 1 51 . 1 1 6 6 ARG HA H 1 4.137 0.01 . 1 . . . . 6 ARG HA . 20113 1 52 . 1 1 6 6 ARG HB2 H 1 1.793 0.01 . 2 . . . . 6 ARG HB2 . 20113 1 53 . 1 1 6 6 ARG HB3 H 1 1.793 0.01 . 2 . . . . 6 ARG HB3 . 20113 1 54 . 1 1 6 6 ARG HD2 H 1 3.113 0.01 . 2 . . . . 6 ARG HD2 . 20113 1 55 . 1 1 6 6 ARG HD3 H 1 3.113 0.01 . 2 . . . . 6 ARG HD3 . 20113 1 56 . 1 1 6 6 ARG HE H 1 7.527 0.01 . 1 . . . . 6 ARG HE . 20113 1 57 . 1 1 6 6 ARG HG2 H 1 1.569 0.01 . 2 . . . . 6 ARG HG2 . 20113 1 58 . 1 1 6 6 ARG HG3 H 1 1.569 0.01 . 2 . . . . 6 ARG HG3 . 20113 1 59 . 1 1 6 6 ARG CA C 13 56.860 0.10 . 1 . . . . 6 ARG CA . 20113 1 60 . 1 1 6 6 ARG CB C 13 29.582 0.10 . 1 . . . . 6 ARG CB . 20113 1 61 . 1 1 6 6 ARG CD C 13 42.526 0.10 . 1 . . . . 6 ARG CD . 20113 1 62 . 1 1 6 6 ARG CG C 13 26.619 0.10 . 1 . . . . 6 ARG CG . 20113 1 63 . 1 1 7 7 ILE H H 1 7.440 0.01 . 1 . . . . 7 ILE H . 20113 1 64 . 1 1 7 7 ILE HA H 1 3.799 0.01 . 1 . . . . 7 ILE HA . 20113 1 65 . 1 1 7 7 ILE HB H 1 1.546 0.01 . 1 . . . . 7 ILE HB . 20113 1 66 . 1 1 7 7 ILE HD11 H 1 0.678 0.01 . 1 . . . . 7 ILE HD11 . 20113 1 67 . 1 1 7 7 ILE HD12 H 1 0.678 0.01 . 1 . . . . 7 ILE HD12 . 20113 1 68 . 1 1 7 7 ILE HD13 H 1 0.678 0.01 . 1 . . . . 7 ILE HD13 . 20113 1 69 . 1 1 7 7 ILE HG12 H 1 1.261 0.01 . 2 . . . . 7 ILE HG12 . 20113 1 70 . 1 1 7 7 ILE HG13 H 1 0.964 0.01 . 2 . . . . 7 ILE HG13 . 20113 1 71 . 1 1 7 7 ILE HG21 H 1 0.329 0.01 . 1 . . . . 7 ILE HG21 . 20113 1 72 . 1 1 7 7 ILE HG22 H 1 0.329 0.01 . 1 . . . . 7 ILE HG22 . 20113 1 73 . 1 1 7 7 ILE HG23 H 1 0.329 0.01 . 1 . . . . 7 ILE HG23 . 20113 1 74 . 1 1 7 7 ILE CA C 13 62.296 0.10 . 1 . . . . 7 ILE CA . 20113 1 75 . 1 1 7 7 ILE CB C 13 37.969 0.10 . 1 . . . . 7 ILE CB . 20113 1 76 . 1 1 7 7 ILE CD1 C 13 12.762 0.10 . 1 . . . . 7 ILE CD1 . 20113 1 77 . 1 1 7 7 ILE CG1 C 13 27.140 0.10 . 1 . . . . 7 ILE CG1 . 20113 1 78 . 1 1 7 7 ILE CG2 C 13 16.792 0.10 . 1 . . . . 7 ILE CG2 . 20113 1 79 . 1 1 8 8 NFA H H 1 7.682 0.01 . 1 . . . . 8 NFA H . 20113 1 80 . 1 1 8 8 NFA CA C 13 57.338 0.10 . 1 . . . . 8 NFA CA . 20113 1 81 . 1 1 8 8 NFA HA H 1 4.527 0.01 . 1 . . . . 8 NFA HA . 20113 1 82 . 1 1 8 8 NFA CB C 13 39.452 0.10 . 1 . . . . 8 NFA CB . 20113 1 83 . 1 1 8 8 NFA HB3 H 1 3.279 0.01 . 1 . . . . 8 NFA HB3 . 20113 1 84 . 1 1 8 8 NFA HB2 H 1 2.809 0.01 . 1 . . . . 8 NFA HB2 . 20113 1 85 . 1 1 8 8 NFA CD1 C 13 131.545 0.10 . 3 . . . . 8 NFA CD1 . 20113 1 86 . 1 1 8 8 NFA CD2 C 13 131.545 0.10 . 3 . . . . 8 NFA CD2 . 20113 1 87 . 1 1 8 8 NFA CZ C 13 128.498 0.10 . 1 . . . . 8 NFA CZ . 20113 1 88 . 1 1 8 8 NFA HZ H 1 7.093 0.01 . 1 . . . . 8 NFA HZ . 20113 1 89 . 1 1 8 8 NFA HD1 H 1 7.354 0.01 . 3 . . . . 8 NFA HD1 . 20113 1 90 . 1 1 8 8 NFA HD2 H 1 7.354 0.01 . 3 . . . . 8 NFA HD2 . 20113 1 91 . 1 1 8 8 NFA HE1 H 1 7.206 0.01 . 3 . . . . 8 NFA HE1 . 20113 1 92 . 1 1 8 8 NFA HE2 H 1 7.206 0.01 . 3 . . . . 8 NFA HE2 . 20113 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 20113 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 4 '2D 1H-1H NOESY' . . . 20113 2 5 '2D 1H-1H TOCSY' . . . 20113 2 6 '2D 1H-13C HSQC' . . . 20113 2 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 PHE HA H 1 4.293 0.01 . 1 . . . . 1 PHE HA . 20113 2 2 . 1 1 1 1 PHE HB2 H 1 3.300 0.01 . 2 . . . . 1 PHE HB2 . 20113 2 3 . 1 1 1 1 PHE HB3 H 1 3.300 0.01 . 2 . . . . 1 PHE HB3 . 20113 2 4 . 1 1 1 1 PHE HD1 H 1 7.257 0.01 . 3 . . . . 1 PHE HD1 . 20113 2 5 . 1 1 1 1 PHE HD2 H 1 7.257 0.01 . 3 . . . . 1 PHE HD2 . 20113 2 6 . 1 1 1 1 PHE CA C 13 57.253 0.10 . 1 . . . . 1 PHE CA . 20113 2 7 . 1 1 1 1 PHE CB C 13 39.338 0.10 . 1 . . . . 1 PHE CB . 20113 2 8 . 1 1 2 2 PHE H H 1 7.850 0.01 . 1 . . . . 2 PHE H . 20113 2 9 . 1 1 2 2 PHE HA H 1 4.576 0.01 . 1 . . . . 2 PHE HA . 20113 2 10 . 1 1 2 2 PHE HB2 H 1 3.076 0.01 . 2 . . . . 2 PHE HB2 . 20113 2 11 . 1 1 2 2 PHE HB3 H 1 3.076 0.01 . 2 . . . . 2 PHE HB3 . 20113 2 12 . 1 1 2 2 PHE HD1 H 1 7.133 0.01 . 3 . . . . 2 PHE HD1 . 20113 2 13 . 1 1 2 2 PHE HD2 H 1 7.133 0.01 . 3 . . . . 2 PHE HD2 . 20113 2 14 . 1 1 2 2 PHE CA C 13 59.162 0.10 . 1 . . . . 2 PHE CA . 20113 2 15 . 1 1 2 2 PHE CB C 13 39.298 0.10 . 1 . . . . 2 PHE CB . 20113 2 16 . 1 1 3 3 PHE H H 1 7.820 0.01 . 1 . . . . 3 PHE H . 20113 2 17 . 1 1 3 3 PHE HA H 1 4.341 0.01 . 1 . . . . 3 PHE HA . 20113 2 18 . 1 1 3 3 PHE HB2 H 1 3.166 0.01 . 2 . . . . 3 PHE HB2 . 20113 2 19 . 1 1 3 3 PHE HB3 H 1 3.038 0.01 . 2 . . . . 3 PHE HB3 . 20113 2 20 . 1 1 3 3 PHE HD1 H 1 7.191 0.01 . 3 . . . . 3 PHE HD1 . 20113 2 21 . 1 1 3 3 PHE HD2 H 1 7.191 0.01 . 3 . . . . 3 PHE HD2 . 20113 2 22 . 1 1 3 3 PHE CA C 13 60.130 0.10 . 1 . . . . 3 PHE CA . 20113 2 23 . 1 1 3 3 PHE CB C 13 39.293 0.10 . 1 . . . . 3 PHE CB . 20113 2 24 . 1 1 4 4 LEU H H 1 7.880 0.01 . 1 . . . . 4 LEU H . 20113 2 25 . 1 1 4 4 LEU HA H 1 4.093 0.01 . 1 . . . . 4 LEU HA . 20113 2 26 . 1 1 4 4 LEU HB2 H 1 1.863 0.01 . 2 . . . . 4 LEU HB2 . 20113 2 27 . 1 1 4 4 LEU HB3 H 1 1.611 0.01 . 2 . . . . 4 LEU HB3 . 20113 2 28 . 1 1 4 4 LEU HD11 H 1 0.971 0.01 . 2 . . . . 4 LEU HD11 . 20113 2 29 . 1 1 4 4 LEU HD12 H 1 0.971 0.01 . 2 . . . . 4 LEU HD12 . 20113 2 30 . 1 1 4 4 LEU HD13 H 1 0.971 0.01 . 2 . . . . 4 LEU HD13 . 20113 2 31 . 1 1 4 4 LEU HD21 H 1 0.926 0.01 . 2 . . . . 4 LEU HD21 . 20113 2 32 . 1 1 4 4 LEU HD22 H 1 0.926 0.01 . 2 . . . . 4 LEU HD22 . 20113 2 33 . 1 1 4 4 LEU HD23 H 1 0.926 0.01 . 2 . . . . 4 LEU HD23 . 20113 2 34 . 1 1 4 4 LEU HG H 1 1.717 0.01 . 1 . . . . 4 LEU HG . 20113 2 35 . 1 1 4 4 LEU CA C 13 57.247 0.10 . 1 . . . . 4 LEU CA . 20113 2 36 . 1 1 4 4 LEU CB C 13 41.273 0.10 . 1 . . . . 4 LEU CB . 20113 2 37 . 1 1 4 4 LEU CD1 C 13 25.771 0.10 . 2 . . . . 4 LEU CD1 . 20113 2 38 . 1 1 4 4 LEU CD2 C 13 23.653 0.10 . 2 . . . . 4 LEU CD2 . 20113 2 39 . 1 1 4 4 LEU CG C 13 27.238 0.10 . 1 . . . . 4 LEU CG . 20113 2 40 . 1 1 5 5 SER H H 1 7.940 0.01 . 1 . . . . 5 SER H . 20113 2 41 . 1 1 5 5 SER HA H 1 4.266 0.01 . 1 . . . . 5 SER HA . 20113 2 42 . 1 1 5 5 SER HB2 H 1 3.945 0.01 . 2 . . . . 5 SER HB2 . 20113 2 43 . 1 1 5 5 SER HB3 H 1 3.945 0.01 . 2 . . . . 5 SER HB3 . 20113 2 44 . 1 1 5 5 SER CA C 13 60.630 0.10 . 1 . . . . 5 SER CA . 20113 2 45 . 1 1 5 5 SER CB C 13 62.988 0.10 . 1 . . . . 5 SER CB . 20113 2 46 . 1 1 6 6 ARG H H 1 7.720 0.01 . 1 . . . . 6 ARG H . 20113 2 47 . 1 1 6 6 ARG HA H 1 4.181 0.01 . 1 . . . . 6 ARG HA . 20113 2 48 . 1 1 6 6 ARG HB2 H 1 1.849 0.01 . 2 . . . . 6 ARG HB2 . 20113 2 49 . 1 1 6 6 ARG HB3 H 1 1.849 0.01 . 2 . . . . 6 ARG HB3 . 20113 2 50 . 1 1 6 6 ARG HD2 H 1 3.124 0.01 . 2 . . . . 6 ARG HD2 . 20113 2 51 . 1 1 6 6 ARG HD3 H 1 3.124 0.01 . 2 . . . . 6 ARG HD3 . 20113 2 52 . 1 1 6 6 ARG HG2 H 1 1.622 0.01 . 2 . . . . 6 ARG HG2 . 20113 2 53 . 1 1 6 6 ARG HG3 H 1 1.622 0.01 . 2 . . . . 6 ARG HG3 . 20113 2 54 . 1 1 6 6 ARG CA C 13 57.629 0.10 . 1 . . . . 6 ARG CA . 20113 2 55 . 1 1 6 6 ARG CB C 13 30.349 0.10 . 1 . . . . 6 ARG CB . 20113 2 56 . 1 1 6 6 ARG CD C 13 43.382 0.10 . 1 . . . . 6 ARG CD . 20113 2 57 . 1 1 6 6 ARG CG C 13 27.399 0.10 . 1 . . . . 6 ARG CG . 20113 2 58 . 1 1 7 7 ILE H H 1 7.450 0.01 . 1 . . . . 7 ILE H . 20113 2 59 . 1 1 7 7 ILE HA H 1 3.899 0.01 . 1 . . . . 7 ILE HA . 20113 2 60 . 1 1 7 7 ILE HB H 1 1.542 0.01 . 1 . . . . 7 ILE HB . 20113 2 61 . 1 1 7 7 ILE HD11 H 1 0.713 0.01 . 1 . . . . 7 ILE HD11 . 20113 2 62 . 1 1 7 7 ILE HD12 H 1 0.713 0.01 . 1 . . . . 7 ILE HD12 . 20113 2 63 . 1 1 7 7 ILE HD13 H 1 0.713 0.01 . 1 . . . . 7 ILE HD13 . 20113 2 64 . 1 1 7 7 ILE HG12 H 1 1.298 0.01 . 2 . . . . 7 ILE HG12 . 20113 2 65 . 1 1 7 7 ILE HG13 H 1 1.002 0.01 . 2 . . . . 7 ILE HG13 . 20113 2 66 . 1 1 7 7 ILE HG21 H 1 0.360 0.01 . 1 . . . . 7 ILE HG21 . 20113 2 67 . 1 1 7 7 ILE HG22 H 1 0.360 0.01 . 1 . . . . 7 ILE HG22 . 20113 2 68 . 1 1 7 7 ILE HG23 H 1 0.360 0.01 . 1 . . . . 7 ILE HG23 . 20113 2 69 . 1 1 7 7 ILE CA C 13 62.623 0.10 . 1 . . . . 7 ILE CA . 20113 2 70 . 1 1 7 7 ILE CB C 13 38.883 0.10 . 1 . . . . 7 ILE CB . 20113 2 71 . 1 1 7 7 ILE CD1 C 13 13.180 0.10 . 1 . . . . 7 ILE CD1 . 20113 2 72 . 1 1 7 7 ILE CG1 C 13 27.582 0.10 . 1 . . . . 7 ILE CG1 . 20113 2 73 . 1 1 7 7 ILE CG2 C 13 17.177 0.10 . 1 . . . . 7 ILE CG2 . 20113 2 74 . 1 1 8 8 NFA H H 1 7.740 0.01 . 1 . . . . 8 NFA H . 20113 2 75 . 1 1 8 8 NFA CA C 13 57.724 0.10 . 1 . . . . 8 NFA CA . 20113 2 76 . 1 1 8 8 NFA HA H 1 4.633 0.01 . 1 . . . . 8 NFA HA . 20113 2 77 . 1 1 8 8 NFA CB C 13 39.898 0.10 . 1 . . . . 8 NFA CB . 20113 2 78 . 1 1 8 8 NFA HB2 H 1 3.315 0.01 . 2 . . . . 8 NFA HB2 . 20113 2 79 . 1 1 8 8 NFA HB3 H 1 2.840 0.01 . 2 . . . . 8 NFA HB3 . 20113 2 80 . 1 1 8 8 NFA HD1 H 1 7.341 0.01 . 3 . . . . 8 NFA HD1 . 20113 2 81 . 1 1 8 8 NFA HD2 H 1 7.341 0.01 . 3 . . . . 8 NFA HD2 . 20113 2 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20113 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria lowest_energy _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria lowest_energy _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20113 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID . _Conformer_family_coord_set.Sample_condition_list_label . _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID simulated_annealing 'torsion angle dynamics with DYANA followed by energy minimization with X-PLOR_NIH' . . 20113 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . '2D 1H-1H NOESY' . . . 20113 1 stop_ save_