data_19856 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19856 _Entry.Title ; Structure of a peptoid analogue of maculatin G15 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-15 _Entry.Accession_date 2014-03-15 _Entry.Last_release_date 2014-07-16 _Entry.Original_release_date 2014-07-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Lars Uggerhoej . E. . 19856 2 Peter Guentert . . . 19856 3 Reinhard Wimmer . . . 19856 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19856 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 19856 maculatin . 19856 'N-substituted glycine' . 19856 peptoid . 19856 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19856 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 68 19856 '1H chemical shifts' 148 19856 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-07-16 2014-03-15 original author . 19856 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MMJ 'BMRB Entry Tracking System' 19856 PDB 2MN8 'identical peptide sequence, but with cis-peptide bond at the peptoid residue' 19856 PDB 2MN9 'peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13' 19856 BMRB 19882 'identical peptide sequence, but with cis-peptide bond at the peptoid residue' 19856 BMRB 19883 'peptoid analogue of maculatin G15 - peptoid trans-Nleu at position 13' 19856 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19856 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural features of peptoid-peptide hybrids in lipid-water interfaces' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lars Uggerhoej . E. . 19856 1 2 Jens Munk . K. . 19856 1 3 Paul Hansen . R. . 19856 1 4 Peter Guentert . . . 19856 1 5 Reinhard Wimmer . . . 19856 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19856 _Assembly.ID 1 _Assembly.Name 'a peptoid analogue of maculatin G15 in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 19856 1 2 'UNKNOWN ATOM OR ION' 2 $entity_UNX B . yes native no no . . . 19856 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19856 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLFGVLAKVAXHVVGAIAEH FX ; _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 22 _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 2001.407 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no PDB 2MMJ . "Structure Of A Peptoid Analogue Of Maculatin G15 In Dpc Micelles" . . . . . 95.45 22 100.00 100.00 1.89e-02 . . . . 19856 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 1 GLY . 19856 1 2 2 LEU . 19856 1 3 3 PHE . 19856 1 4 4 GLY . 19856 1 5 5 VAL . 19856 1 6 6 LEU . 19856 1 7 7 ALA . 19856 1 8 8 LYS . 19856 1 9 9 VAL . 19856 1 10 10 ALA . 19856 1 11 11 I4G . 19856 1 12 12 HIS . 19856 1 13 13 VAL . 19856 1 14 14 VAL . 19856 1 15 15 GLY . 19856 1 16 16 ALA . 19856 1 17 17 ILE . 19856 1 18 18 ALA . 19856 1 19 19 GLU . 19856 1 20 20 HIS . 19856 1 21 21 PHE . 19856 1 22 22 NH2 . 19856 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 19856 1 . LEU 2 2 19856 1 . PHE 3 3 19856 1 . GLY 4 4 19856 1 . VAL 5 5 19856 1 . LEU 6 6 19856 1 . ALA 7 7 19856 1 . LYS 8 8 19856 1 . VAL 9 9 19856 1 . ALA 10 10 19856 1 . I4G 11 11 19856 1 . HIS 12 12 19856 1 . VAL 13 13 19856 1 . VAL 14 14 19856 1 . GLY 15 15 19856 1 . ALA 16 16 19856 1 . ILE 17 17 19856 1 . ALA 18 18 19856 1 . GLU 19 19 19856 1 . HIS 20 20 19856 1 . PHE 21 21 19856 1 . NH2 22 22 19856 1 stop_ save_ save_entity_UNX _Entity.Sf_category entity _Entity.Sf_framecode entity_UNX _Entity.Entry_ID 19856 _Entity.ID 2 _Entity.BMRB_code UNX _Entity.Name 'UNKNOWN ATOM OR ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 0.000 _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 'UNKNOWN ATOM OR ION' BMRB 19856 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'UNKNOWN ATOM OR ION' BMRB 19856 2 UNX 'Three letter code' 19856 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 UNX $chem_comp_UNX 19856 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19856 _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_1 . 95132 organism . 'Litoria genimaculata' 'Brown-spotted treefrog' . . Eukaryota Metazoa Litoria genimaculata . . . . . . . . . . . . . . . . . . 'Australian tree frog' . . 19856 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 19856 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19856 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_I4G _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_I4G _Chem_comp.Entry_ID 19856 _Chem_comp.ID I4G _Chem_comp.Provenance PDB _Chem_comp.Name N-(2-methylpropyl)glycine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code I4G _Chem_comp.PDB_code I4G _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-05 _Chem_comp.Modified_date 2014-04-05 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code I4G _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9) _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 GLY _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MMJ _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CNCC(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 19856 I4G CC(C)CNCC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19856 I4G CC(C)CNCC(O)=O SMILES CACTVS 3.385 19856 I4G CC(C)CNCC(O)=O SMILES_CANONICAL CACTVS 3.385 19856 I4G InChI=1S/C6H13NO2/c1-5(2)3-7-4-6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9) InChI InChI 1.03 19856 I4G O=C(O)CNCC(C)C SMILES ACDLabs 12.01 19856 I4G VKZGJEWGVNFKPE-UHFFFAOYSA-N InChIKey InChI 1.03 19856 I4G stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2-(2-methylpropylamino)ethanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19856 I4G N-(2-methylpropyl)glycine 'SYSTEMATIC NAME' ACDLabs 12.01 19856 I4G stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 0.454 . -0.539 . 2.686 . 0.012 0.018 -0.160 1 . 19856 I4G CB CB CB CB . C . . N 0 . . . 1 no no . . . . -0.099 . 0.453 . 1.753 . 1.251 -0.738 0.066 2 . 19856 I4G CG CG CG CG . C . . N 0 . . . 1 no no . . . . -1.396 . 1.098 . 2.304 . 2.452 0.119 -0.338 3 . 19856 I4G CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . -1.081 . 2.232 . 3.309 . 2.545 1.335 0.586 4 . 19856 I4G CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . -2.237 . 1.656 . 1.139 . 3.733 -0.710 -0.221 5 . 19856 I4G CA CA CA CA . C . . N 0 . . . 1 no no . . . . 1.512 . -0.011 . 3.566 . -1.165 -0.776 0.219 6 . 19856 I4G C C C C . C . . N 0 . . . 1 no no . . . . 2.627 . 0.714 . 2.853 . -2.415 0.030 -0.027 7 . 19856 I4G O O O O . O . . N 0 . . . 1 no no . . . . 3.196 . 1.689 . 3.345 . -2.333 1.151 -0.471 8 . 19856 I4G OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.920 . 0.238 . 1.647 . -3.618 -0.497 0.249 9 . 19856 I4G H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -0.291 . -0.880 . 3.260 . 0.029 0.897 0.335 10 . 19856 I4G HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -0.326 . -0.044 . 0.798 . 1.330 -0.999 1.122 11 . 19856 I4G HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 0.649 . 1.242 . 1.587 . 1.236 -1.648 -0.533 12 . 19856 I4G HG HG HG HG . H . . N 0 . . . 1 no no . . . . -1.981 . 0.323 . 2.821 . 2.329 0.454 -1.368 13 . 19856 I4G HD13 HD13 HD13 HD13 . H . . N 0 . . . 0 no no . . . . -0.481 . 1.831 . 4.139 . 1.633 1.926 0.502 14 . 19856 I4G HD11 HD11 HD11 HD11 . H . . N 0 . . . 0 no no . . . . -0.517 . 3.027 . 2.800 . 2.668 1.000 1.616 15 . 19856 I4G HD12 HD12 HD12 HD12 . H . . N 0 . . . 0 no no . . . . -2.022 . 2.645 . 3.703 . 3.401 1.946 0.297 16 . 19856 I4G HD23 HD23 HD23 HD23 . H . . N 0 . . . 0 no no . . . . -3.156 . 2.112 . 1.535 . 3.666 -1.576 -0.879 17 . 19856 I4G HD22 HD22 HD22 HD22 . H . . N 0 . . . 0 no no . . . . -1.654 . 2.416 . 0.597 . 4.588 -0.099 -0.509 18 . 19856 I4G HD21 HD21 HD21 HD21 . H . . N 0 . . . 0 no no . . . . -2.501 . 0.838 . 0.453 . 3.856 -1.045 0.809 19 . 19856 I4G HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 1.048 . 0.689 . 4.276 . -1.197 -1.687 -0.380 20 . 19856 I4G HA3 HA3 HA3 HA3 . H . . N 0 . . . 1 no no . . . . 1.951 . -0.855 . 4.117 . -1.103 -1.037 1.275 21 . 19856 I4G HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 3.611 . 0.762 . 1.259 . -4.391 0.058 0.075 22 . 19856 I4G 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 CD2 CG no N 1 . 19856 I4G 2 . SING OXT C no N 2 . 19856 I4G 3 . SING CB CG no N 3 . 19856 I4G 4 . SING CB N no N 4 . 19856 I4G 5 . SING CG CD1 no N 5 . 19856 I4G 6 . SING N CA no N 6 . 19856 I4G 7 . DOUB C O no N 7 . 19856 I4G 8 . SING C CA no N 8 . 19856 I4G 9 . SING N H2 no N 9 . 19856 I4G 10 . SING CB HB2 no N 10 . 19856 I4G 11 . SING CB HB3 no N 11 . 19856 I4G 12 . SING CG HG no N 12 . 19856 I4G 13 . SING CD1 HD13 no N 13 . 19856 I4G 14 . SING CD1 HD11 no N 14 . 19856 I4G 15 . SING CD1 HD12 no N 15 . 19856 I4G 16 . SING CD2 HD23 no N 16 . 19856 I4G 17 . SING CD2 HD22 no N 17 . 19856 I4G 18 . SING CD2 HD21 no N 18 . 19856 I4G 19 . SING CA HA2 no N 19 . 19856 I4G 20 . SING CA HA3 no N 20 . 19856 I4G 21 . SING OXT HXT no N 21 . 19856 I4G stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19856 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 19856 NH2 N SMILES ACDLabs 10.04 19856 NH2 [NH2] SMILES CACTVS 3.341 19856 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19856 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19856 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19856 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19856 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 19856 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19856 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19856 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19856 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19856 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 19856 NH2 2 . SING N HN2 no N 2 . 19856 NH2 stop_ save_ save_chem_comp_UNX _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_UNX _Chem_comp.Entry_ID 19856 _Chem_comp.ID UNX _Chem_comp.Provenance PDB _Chem_comp.Name 'UNKNOWN ATOM OR ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code UNX _Chem_comp.PDB_code UNX _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces DUM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code UNX _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _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 no _Chem_comp.Formula X _Chem_comp.Formula_weight 0.000 _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 . _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 * SMILES 'OpenEye OEToolkits' 1.5.0 19856 UNX * SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19856 UNX 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 UNK UNK UNK UNK . X . . N 0 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . . . . 1 . 19856 UNX stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19856 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 3 . . mM . . . . 19856 1 2 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 19856 1 3 DPC [U-2H] . . . . . . 150 . . mM . . . . 19856 1 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19856 1 5 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19856 1 6 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19856 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19856 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sample_1 titrated with 2, 5 and 10mM of Gd(DTPA-BMA)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 3 . . mM . . . . 19856 2 2 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 19856 2 3 DPC [U-2H] . . . . . . 150 . . mM . . . . 19856 2 4 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19856 2 5 Gd(DTPA-BMA) 'natural abundance' . . . . . . . 2 10 mM . . . . 19856 2 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 19856 2 7 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 19856 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 19856 _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 6.5 . pH 19856 1 pressure 1 . atm 19856 1 temperature 310.1 . K 19856 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19856 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19856 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19856 1 processing 19856 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19856 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19856 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19856 2 'data analysis' 19856 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19856 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19856 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19856 3 'structure solution' 19856 3 stop_ save_ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 19856 _Software.ID 4 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Cornilescu, Delaglio and Bax' . . 19856 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'torsion angle constraints from chemical shifts' 19856 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 19856 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19856 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19856 _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 . 900 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' . . 19856 1 2 spectrometer_2 Bruker DRX . 600 'Centre for Biomolecular Magnetic Resonance, Frankfurt, Germany' . . 19856 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 19856 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19856 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19856 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19856 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19856 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19856 1 6 'pseudo-3D-inversion recovery weighted NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19856 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 19856 _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 water protons . . . . ppm 4.63 internal indirect 0.25144954 . . . . . . . . . 19856 1 H 1 water protons . . . . ppm 4.63 internal direct 1.00000000 . . . . . . . . . 19856 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_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 19856 _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 'spectral resolution' _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 COSY' . . . 19856 1 2 '2D 1H-1H TOCSY' . . . 19856 1 3 '2D 1H-1H NOESY' . . . 19856 1 4 '2D 1H-13C HSQC aliphatic' . . . 19856 1 5 '2D 1H-13C HSQC aromatic' . . . 19856 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 4.045 0.01 . 2 . . . A 1 GLY HA2 . 19856 1 2 . 1 1 1 1 GLY HA3 H 1 3.862 0.01 . 2 . . . A 1 GLY HA3 . 19856 1 3 . 1 1 1 1 GLY CA C 13 43.584 0.10 . 1 . . . A 1 GLY CA . 19856 1 4 . 1 1 2 2 LEU HA H 1 3.998 0.01 . 1 . . . A 2 LEU HA . 19856 1 5 . 1 1 2 2 LEU HB2 H 1 1.611 0.01 . 2 . . . A 2 LEU HB2 . 19856 1 6 . 1 1 2 2 LEU HB3 H 1 1.505 0.01 . 2 . . . A 2 LEU HB3 . 19856 1 7 . 1 1 2 2 LEU HG H 1 1.516 0.01 . 1 . . . A 2 LEU HG . 19856 1 8 . 1 1 2 2 LEU HD11 H 1 0.859 0.01 . 2 . . . A 2 LEU HD11 . 19856 1 9 . 1 1 2 2 LEU HD12 H 1 0.859 0.01 . 2 . . . A 2 LEU HD12 . 19856 1 10 . 1 1 2 2 LEU HD13 H 1 0.859 0.01 . 2 . . . A 2 LEU HD13 . 19856 1 11 . 1 1 2 2 LEU HD21 H 1 0.786 0.01 . 2 . . . A 2 LEU HD21 . 19856 1 12 . 1 1 2 2 LEU HD22 H 1 0.786 0.01 . 2 . . . A 2 LEU HD22 . 19856 1 13 . 1 1 2 2 LEU HD23 H 1 0.786 0.01 . 2 . . . A 2 LEU HD23 . 19856 1 14 . 1 1 2 2 LEU CA C 13 58.480 0.10 . 1 . . . A 2 LEU CA . 19856 1 15 . 1 1 2 2 LEU CB C 13 42.447 0.10 . 1 . . . A 2 LEU CB . 19856 1 16 . 1 1 2 2 LEU CG C 13 27.291 0.10 . 1 . . . A 2 LEU CG . 19856 1 17 . 1 1 2 2 LEU CD1 C 13 24.371 0.10 . 2 . . . A 2 LEU CD1 . 19856 1 18 . 1 1 2 2 LEU CD2 C 13 25.077 0.10 . 2 . . . A 2 LEU CD2 . 19856 1 19 . 1 1 3 3 PHE H H 1 8.946 0.01 . 1 . . . A 3 PHE H . 19856 1 20 . 1 1 3 3 PHE HA H 1 4.165 0.01 . 1 . . . A 3 PHE HA . 19856 1 21 . 1 1 3 3 PHE HB2 H 1 3.159 0.01 . 2 . . . A 3 PHE HB2 . 19856 1 22 . 1 1 3 3 PHE HB3 H 1 3.120 0.01 . 2 . . . A 3 PHE HB3 . 19856 1 23 . 1 1 3 3 PHE HD1 H 1 7.233 0.01 . 3 . . . A 3 PHE HD1 . 19856 1 24 . 1 1 3 3 PHE HE1 H 1 7.136 0.01 . 3 . . . A 3 PHE HE1 . 19856 1 25 . 1 1 3 3 PHE HE2 H 1 7.136 0.01 . 3 . . . A 3 PHE HE2 . 19856 1 26 . 1 1 3 3 PHE CA C 13 61.601 0.10 . 1 . . . A 3 PHE CA . 19856 1 27 . 1 1 3 3 PHE CB C 13 37.969 0.10 . 1 . . . A 3 PHE CB . 19856 1 28 . 1 1 3 3 PHE CD1 C 13 131.466 0.10 . 3 . . . A 3 PHE CD1 . 19856 1 29 . 1 1 4 4 GLY H H 1 8.199 0.01 . 1 . . . A 4 GLY H . 19856 1 30 . 1 1 4 4 GLY HA2 H 1 3.961 0.01 . 2 . . . A 4 GLY HA2 . 19856 1 31 . 1 1 4 4 GLY HA3 H 1 3.807 0.01 . 2 . . . A 4 GLY HA3 . 19856 1 32 . 1 1 4 4 GLY CA C 13 46.903 0.10 . 1 . . . A 4 GLY CA . 19856 1 33 . 1 1 5 5 VAL H H 1 7.715 0.01 . 1 . . . A 5 VAL H . 19856 1 34 . 1 1 5 5 VAL HA H 1 3.785 0.01 . 1 . . . A 5 VAL HA . 19856 1 35 . 1 1 5 5 VAL HB H 1 2.198 0.01 . 1 . . . A 5 VAL HB . 19856 1 36 . 1 1 5 5 VAL HG11 H 1 1.049 0.01 . 2 . . . A 5 VAL HG11 . 19856 1 37 . 1 1 5 5 VAL HG12 H 1 1.049 0.01 . 2 . . . A 5 VAL HG12 . 19856 1 38 . 1 1 5 5 VAL HG13 H 1 1.049 0.01 . 2 . . . A 5 VAL HG13 . 19856 1 39 . 1 1 5 5 VAL HG21 H 1 0.913 0.01 . 2 . . . A 5 VAL HG21 . 19856 1 40 . 1 1 5 5 VAL HG22 H 1 0.913 0.01 . 2 . . . A 5 VAL HG22 . 19856 1 41 . 1 1 5 5 VAL HG23 H 1 0.913 0.01 . 2 . . . A 5 VAL HG23 . 19856 1 42 . 1 1 5 5 VAL CA C 13 65.813 0.10 . 1 . . . A 5 VAL CA . 19856 1 43 . 1 1 5 5 VAL CB C 13 31.877 0.10 . 1 . . . A 5 VAL CB . 19856 1 44 . 1 1 5 5 VAL CG1 C 13 22.490 0.10 . 2 . . . A 5 VAL CG1 . 19856 1 45 . 1 1 5 5 VAL CG2 C 13 21.498 0.10 . 2 . . . A 5 VAL CG2 . 19856 1 46 . 1 1 6 6 LEU H H 1 8.016 0.01 . 1 . . . A 6 LEU H . 19856 1 47 . 1 1 6 6 LEU HA H 1 3.973 0.01 . 1 . . . A 6 LEU HA . 19856 1 48 . 1 1 6 6 LEU HB2 H 1 1.819 0.01 . 2 . . . A 6 LEU HB2 . 19856 1 49 . 1 1 6 6 LEU HB3 H 1 1.422 0.01 . 2 . . . A 6 LEU HB3 . 19856 1 50 . 1 1 6 6 LEU HG H 1 1.808 0.01 . 1 . . . A 6 LEU HG . 19856 1 51 . 1 1 6 6 LEU HD11 H 1 0.793 0.01 . 2 . . . A 6 LEU HD11 . 19856 1 52 . 1 1 6 6 LEU HD12 H 1 0.793 0.01 . 2 . . . A 6 LEU HD12 . 19856 1 53 . 1 1 6 6 LEU HD13 H 1 0.793 0.01 . 2 . . . A 6 LEU HD13 . 19856 1 54 . 1 1 6 6 LEU HD21 H 1 0.772 0.01 . 2 . . . A 6 LEU HD21 . 19856 1 55 . 1 1 6 6 LEU HD22 H 1 0.772 0.01 . 2 . . . A 6 LEU HD22 . 19856 1 56 . 1 1 6 6 LEU HD23 H 1 0.772 0.01 . 2 . . . A 6 LEU HD23 . 19856 1 57 . 1 1 6 6 LEU CA C 13 57.499 0.10 . 1 . . . A 6 LEU CA . 19856 1 58 . 1 1 6 6 LEU CB C 13 41.484 0.10 . 1 . . . A 6 LEU CB . 19856 1 59 . 1 1 6 6 LEU CG C 13 26.847 0.10 . 1 . . . A 6 LEU CG . 19856 1 60 . 1 1 6 6 LEU CD1 C 13 25.442 0.10 . 2 . . . A 6 LEU CD1 . 19856 1 61 . 1 1 6 6 LEU CD2 C 13 23.200 0.10 . 2 . . . A 6 LEU CD2 . 19856 1 62 . 1 1 7 7 ALA H H 1 8.133 0.01 . 1 . . . A 7 ALA H . 19856 1 63 . 1 1 7 7 ALA HA H 1 3.893 0.01 . 1 . . . A 7 ALA HA . 19856 1 64 . 1 1 7 7 ALA HB1 H 1 1.373 0.01 . 1 . . . A 7 ALA HB1 . 19856 1 65 . 1 1 7 7 ALA HB2 H 1 1.373 0.01 . 1 . . . A 7 ALA HB2 . 19856 1 66 . 1 1 7 7 ALA HB3 H 1 1.373 0.01 . 1 . . . A 7 ALA HB3 . 19856 1 67 . 1 1 7 7 ALA CA C 13 54.876 0.10 . 1 . . . A 7 ALA CA . 19856 1 68 . 1 1 7 7 ALA CB C 13 18.387 0.10 . 1 . . . A 7 ALA CB . 19856 1 69 . 1 1 8 8 LYS H H 1 7.355 0.01 . 1 . . . A 8 LYS H . 19856 1 70 . 1 1 8 8 LYS HA H 1 4.188 0.01 . 1 . . . A 8 LYS HA . 19856 1 71 . 1 1 8 8 LYS HB2 H 1 1.989 0.01 . 2 . . . A 8 LYS HB2 . 19856 1 72 . 1 1 8 8 LYS HB3 H 1 1.950 0.01 . 2 . . . A 8 LYS HB3 . 19856 1 73 . 1 1 8 8 LYS HG2 H 1 1.608 0.01 . 2 . . . A 8 LYS HG2 . 19856 1 74 . 1 1 8 8 LYS HG3 H 1 1.497 0.01 . 2 . . . A 8 LYS HG3 . 19856 1 75 . 1 1 8 8 LYS HD2 H 1 1.687 0.01 . 2 . . . A 8 LYS HD2 . 19856 1 76 . 1 1 8 8 LYS HD3 H 1 1.687 0.01 . 2 . . . A 8 LYS HD3 . 19856 1 77 . 1 1 8 8 LYS HE2 H 1 2.957 0.01 . 2 . . . A 8 LYS HE2 . 19856 1 78 . 1 1 8 8 LYS HE3 H 1 2.957 0.01 . 2 . . . A 8 LYS HE3 . 19856 1 79 . 1 1 8 8 LYS CA C 13 57.941 0.10 . 1 . . . A 8 LYS CA . 19856 1 80 . 1 1 8 8 LYS CB C 13 33.039 0.10 . 1 . . . A 8 LYS CB . 19856 1 81 . 1 1 8 8 LYS CG C 13 25.210 0.10 . 1 . . . A 8 LYS CG . 19856 1 82 . 1 1 8 8 LYS CD C 13 29.190 0.10 . 1 . . . A 8 LYS CD . 19856 1 83 . 1 1 8 8 LYS CE C 13 42.124 0.10 . 1 . . . A 8 LYS CE . 19856 1 84 . 1 1 9 9 VAL H H 1 7.570 0.01 . 1 . . . A 9 VAL H . 19856 1 85 . 1 1 9 9 VAL HA H 1 4.306 0.01 . 1 . . . A 9 VAL HA . 19856 1 86 . 1 1 9 9 VAL HB H 1 2.289 0.01 . 1 . . . A 9 VAL HB . 19856 1 87 . 1 1 9 9 VAL HG11 H 1 0.944 0.01 . 2 . . . A 9 VAL HG11 . 19856 1 88 . 1 1 9 9 VAL HG12 H 1 0.944 0.01 . 2 . . . A 9 VAL HG12 . 19856 1 89 . 1 1 9 9 VAL HG13 H 1 0.944 0.01 . 2 . . . A 9 VAL HG13 . 19856 1 90 . 1 1 9 9 VAL HG21 H 1 0.988 0.01 . 2 . . . A 9 VAL HG21 . 19856 1 91 . 1 1 9 9 VAL HG22 H 1 0.988 0.01 . 2 . . . A 9 VAL HG22 . 19856 1 92 . 1 1 9 9 VAL HG23 H 1 0.988 0.01 . 2 . . . A 9 VAL HG23 . 19856 1 93 . 1 1 9 9 VAL CA C 13 61.850 0.10 . 1 . . . A 9 VAL CA . 19856 1 94 . 1 1 9 9 VAL CB C 13 32.635 0.10 . 1 . . . A 9 VAL CB . 19856 1 95 . 1 1 9 9 VAL CG1 C 13 21.590 0.10 . 2 . . . A 9 VAL CG1 . 19856 1 96 . 1 1 9 9 VAL CG2 C 13 20.332 0.10 . 2 . . . A 9 VAL CG2 . 19856 1 97 . 1 1 10 10 ALA H H 1 7.759 0.01 . 1 . . . A 10 ALA H . 19856 1 98 . 1 1 10 10 ALA HA H 1 4.381 0.01 . 1 . . . A 10 ALA HA . 19856 1 99 . 1 1 10 10 ALA HB1 H 1 1.457 0.01 . 1 . . . A 10 ALA HB1 . 19856 1 100 . 1 1 10 10 ALA HB2 H 1 1.457 0.01 . 1 . . . A 10 ALA HB2 . 19856 1 101 . 1 1 10 10 ALA HB3 H 1 1.457 0.01 . 1 . . . A 10 ALA HB3 . 19856 1 102 . 1 1 10 10 ALA CB C 13 18.925 0.10 . 1 . . . A 10 ALA CB . 19856 1 103 . 1 1 11 11 I4G CA C 13 53.969 0.10 . 1 . . . A 11 I4G CA . 19856 1 104 . 1 1 11 11 I4G CB C 13 58.822 0.10 . 1 . . . A 11 I4G CB . 19856 1 105 . 1 1 11 11 I4G CD1 C 13 22.448 0.10 . 2 . . . A 11 I4G CD1 . 19856 1 106 . 1 1 11 11 I4G CD2 C 13 21.958 0.10 . 2 . . . A 11 I4G CD2 . 19856 1 107 . 1 1 11 11 I4G HA2 H 1 4.039 0.01 . 2 . . . A 11 I4G HA2 . 19856 1 108 . 1 1 11 11 I4G HA3 H 1 3.958 0.01 . 2 . . . A 11 I4G HA3 . 19856 1 109 . 1 1 11 11 I4G HB2 H 1 3.421 0.01 . 2 . . . A 11 I4G HB2 . 19856 1 110 . 1 1 11 11 I4G HB3 H 1 3.358 0.01 . 2 . . . A 11 I4G HB3 . 19856 1 111 . 1 1 11 11 I4G HD1 H 1 0.953 0.01 . 2 . . . A 11 I4G HD1 . 19856 1 112 . 1 1 11 11 I4G HD2 H 1 0.896 0.01 . 2 . . . A 11 I4G HD2 . 19856 1 113 . 1 1 11 11 I4G HG H 1 1.981 0.01 . 2 . . . A 11 I4G HG . 19856 1 114 . 1 1 12 12 HIS HA H 1 4.596 0.01 . 1 . . . A 12 HIS HA . 19856 1 115 . 1 1 12 12 HIS HB2 H 1 3.237 0.01 . 2 . . . A 12 HIS HB2 . 19856 1 116 . 1 1 12 12 HIS HB3 H 1 3.191 0.01 . 2 . . . A 12 HIS HB3 . 19856 1 117 . 1 1 12 12 HIS HD2 H 1 7.137 0.01 . 1 . . . A 12 HIS HD2 . 19856 1 118 . 1 1 12 12 HIS HE1 H 1 8.149 0.01 . 1 . . . A 12 HIS HE1 . 19856 1 119 . 1 1 12 12 HIS CB C 13 29.667 0.10 . 1 . . . A 12 HIS CB . 19856 1 120 . 1 1 12 12 HIS CD2 C 13 119.916 0.10 . 1 . . . A 12 HIS CD2 . 19856 1 121 . 1 1 12 12 HIS CE1 C 13 137.894 0.10 . 1 . . . A 12 HIS CE1 . 19856 1 122 . 1 1 13 13 VAL H H 1 8.242 0.01 . 1 . . . A 13 VAL H . 19856 1 123 . 1 1 13 13 VAL HA H 1 3.728 0.01 . 1 . . . A 13 VAL HA . 19856 1 124 . 1 1 13 13 VAL HB H 1 2.181 0.01 . 1 . . . A 13 VAL HB . 19856 1 125 . 1 1 13 13 VAL HG11 H 1 1.008 0.01 . 2 . . . A 13 VAL HG11 . 19856 1 126 . 1 1 13 13 VAL HG12 H 1 1.008 0.01 . 2 . . . A 13 VAL HG12 . 19856 1 127 . 1 1 13 13 VAL HG13 H 1 1.008 0.01 . 2 . . . A 13 VAL HG13 . 19856 1 128 . 1 1 13 13 VAL HG21 H 1 0.906 0.01 . 2 . . . A 13 VAL HG21 . 19856 1 129 . 1 1 13 13 VAL HG22 H 1 0.906 0.01 . 2 . . . A 13 VAL HG22 . 19856 1 130 . 1 1 13 13 VAL HG23 H 1 0.906 0.01 . 2 . . . A 13 VAL HG23 . 19856 1 131 . 1 1 13 13 VAL CA C 13 65.941 0.10 . 1 . . . A 13 VAL CA . 19856 1 132 . 1 1 13 13 VAL CB C 13 32.053 0.10 . 1 . . . A 13 VAL CB . 19856 1 133 . 1 1 13 13 VAL CG1 C 13 22.584 0.10 . 2 . . . A 13 VAL CG1 . 19856 1 134 . 1 1 13 13 VAL CG2 C 13 21.528 0.10 . 2 . . . A 13 VAL CG2 . 19856 1 135 . 1 1 14 14 VAL H H 1 8.234 0.01 . 1 . . . A 14 VAL H . 19856 1 136 . 1 1 14 14 VAL HA H 1 3.572 0.01 . 1 . . . A 14 VAL HA . 19856 1 137 . 1 1 14 14 VAL HB H 1 2.115 0.01 . 1 . . . A 14 VAL HB . 19856 1 138 . 1 1 14 14 VAL HG11 H 1 1.012 0.01 . 2 . . . A 14 VAL HG11 . 19856 1 139 . 1 1 14 14 VAL HG12 H 1 1.012 0.01 . 2 . . . A 14 VAL HG12 . 19856 1 140 . 1 1 14 14 VAL HG13 H 1 1.012 0.01 . 2 . . . A 14 VAL HG13 . 19856 1 141 . 1 1 14 14 VAL HG21 H 1 0.929 0.01 . 2 . . . A 14 VAL HG21 . 19856 1 142 . 1 1 14 14 VAL HG22 H 1 0.929 0.01 . 2 . . . A 14 VAL HG22 . 19856 1 143 . 1 1 14 14 VAL HG23 H 1 0.929 0.01 . 2 . . . A 14 VAL HG23 . 19856 1 144 . 1 1 14 14 VAL CA C 13 66.827 0.10 . 1 . . . A 14 VAL CA . 19856 1 145 . 1 1 14 14 VAL CB C 13 31.394 0.10 . 1 . . . A 14 VAL CB . 19856 1 146 . 1 1 14 14 VAL CG1 C 13 22.937 0.10 . 2 . . . A 14 VAL CG1 . 19856 1 147 . 1 1 14 14 VAL CG2 C 13 21.522 0.10 . 2 . . . A 14 VAL CG2 . 19856 1 148 . 1 1 15 15 GLY H H 1 8.285 0.01 . 1 . . . A 15 GLY H . 19856 1 149 . 1 1 15 15 GLY HA2 H 1 3.878 0.01 . 2 . . . A 15 GLY HA2 . 19856 1 150 . 1 1 15 15 GLY HA3 H 1 3.784 0.01 . 2 . . . A 15 GLY HA3 . 19856 1 151 . 1 1 15 15 GLY CA C 13 47.066 0.10 . 1 . . . A 15 GLY CA . 19856 1 152 . 1 1 16 16 ALA H H 1 7.830 0.01 . 1 . . . A 16 ALA H . 19856 1 153 . 1 1 16 16 ALA HA H 1 4.291 0.01 . 1 . . . A 16 ALA HA . 19856 1 154 . 1 1 16 16 ALA HB1 H 1 1.504 0.01 . 1 . . . A 16 ALA HB1 . 19856 1 155 . 1 1 16 16 ALA HB2 H 1 1.504 0.01 . 1 . . . A 16 ALA HB2 . 19856 1 156 . 1 1 16 16 ALA HB3 H 1 1.504 0.01 . 1 . . . A 16 ALA HB3 . 19856 1 157 . 1 1 16 16 ALA CA C 13 54.931 0.10 . 1 . . . A 16 ALA CA . 19856 1 158 . 1 1 16 16 ALA CB C 13 18.502 0.10 . 1 . . . A 16 ALA CB . 19856 1 159 . 1 1 17 17 ILE H H 1 8.045 0.01 . 1 . . . A 17 ILE H . 19856 1 160 . 1 1 17 17 ILE HA H 1 3.745 0.01 . 1 . . . A 17 ILE HA . 19856 1 161 . 1 1 17 17 ILE HB H 1 2.067 0.01 . 1 . . . A 17 ILE HB . 19856 1 162 . 1 1 17 17 ILE HG12 H 1 1.948 0.01 . 2 . . . A 17 ILE HG12 . 19856 1 163 . 1 1 17 17 ILE HG13 H 1 1.076 0.01 . 2 . . . A 17 ILE HG13 . 19856 1 164 . 1 1 17 17 ILE HG21 H 1 0.991 0.01 . 1 . . . A 17 ILE HG21 . 19856 1 165 . 1 1 17 17 ILE HG22 H 1 0.991 0.01 . 1 . . . A 17 ILE HG22 . 19856 1 166 . 1 1 17 17 ILE HG23 H 1 0.991 0.01 . 1 . . . A 17 ILE HG23 . 19856 1 167 . 1 1 17 17 ILE HD11 H 1 0.821 0.01 . 1 . . . A 17 ILE HD11 . 19856 1 168 . 1 1 17 17 ILE HD12 H 1 0.821 0.01 . 1 . . . A 17 ILE HD12 . 19856 1 169 . 1 1 17 17 ILE HD13 H 1 0.821 0.01 . 1 . . . A 17 ILE HD13 . 19856 1 170 . 1 1 17 17 ILE CA C 13 65.356 0.10 . 1 . . . A 17 ILE CA . 19856 1 171 . 1 1 17 17 ILE CB C 13 38.103 0.10 . 1 . . . A 17 ILE CB . 19856 1 172 . 1 1 17 17 ILE CG1 C 13 29.280 0.10 . 1 . . . A 17 ILE CG1 . 19856 1 173 . 1 1 17 17 ILE CG2 C 13 18.063 0.10 . 1 . . . A 17 ILE CG2 . 19856 1 174 . 1 1 17 17 ILE CD1 C 13 13.698 0.10 . 1 . . . A 17 ILE CD1 . 19856 1 175 . 1 1 18 18 ALA H H 1 8.467 0.01 . 1 . . . A 18 ALA H . 19856 1 176 . 1 1 18 18 ALA HA H 1 4.035 0.01 . 1 . . . A 18 ALA HA . 19856 1 177 . 1 1 18 18 ALA HB1 H 1 1.499 0.01 . 1 . . . A 18 ALA HB1 . 19856 1 178 . 1 1 18 18 ALA HB2 H 1 1.499 0.01 . 1 . . . A 18 ALA HB2 . 19856 1 179 . 1 1 18 18 ALA HB3 H 1 1.499 0.01 . 1 . . . A 18 ALA HB3 . 19856 1 180 . 1 1 18 18 ALA CA C 13 55.415 0.10 . 1 . . . A 18 ALA CA . 19856 1 181 . 1 1 18 18 ALA CB C 13 18.502 0.10 . 1 . . . A 18 ALA CB . 19856 1 182 . 1 1 19 19 GLU H H 1 8.007 0.01 . 1 . . . A 19 GLU H . 19856 1 183 . 1 1 19 19 GLU HA H 1 3.984 0.01 . 1 . . . A 19 GLU HA . 19856 1 184 . 1 1 19 19 GLU HB2 H 1 2.057 0.01 . 2 . . . A 19 GLU HB2 . 19856 1 185 . 1 1 19 19 GLU HB3 H 1 1.957 0.01 . 2 . . . A 19 GLU HB3 . 19856 1 186 . 1 1 19 19 GLU HG2 H 1 2.255 0.01 . 2 . . . A 19 GLU HG2 . 19856 1 187 . 1 1 19 19 GLU HG3 H 1 2.152 0.01 . 2 . . . A 19 GLU HG3 . 19856 1 188 . 1 1 19 19 GLU CA C 13 58.406 0.10 . 1 . . . A 19 GLU CA . 19856 1 189 . 1 1 19 19 GLU CB C 13 29.818 0.10 . 1 . . . A 19 GLU CB . 19856 1 190 . 1 1 19 19 GLU CG C 13 36.122 0.10 . 1 . . . A 19 GLU CG . 19856 1 191 . 1 1 20 20 HIS H H 1 7.795 0.01 . 1 . . . A 20 HIS H . 19856 1 192 . 1 1 20 20 HIS HA H 1 4.265 0.01 . 1 . . . A 20 HIS HA . 19856 1 193 . 1 1 20 20 HIS HB2 H 1 2.942 0.01 . 2 . . . A 20 HIS HB2 . 19856 1 194 . 1 1 20 20 HIS HB3 H 1 2.942 0.01 . 2 . . . A 20 HIS HB3 . 19856 1 195 . 1 1 20 20 HIS HD2 H 1 6.161 0.01 . 1 . . . A 20 HIS HD2 . 19856 1 196 . 1 1 20 20 HIS HE1 H 1 8.263 0.01 . 1 . . . A 20 HIS HE1 . 19856 1 197 . 1 1 20 20 HIS CA C 13 58.390 0.10 . 1 . . . A 20 HIS CA . 19856 1 198 . 1 1 20 20 HIS CB C 13 29.560 0.10 . 1 . . . A 20 HIS CB . 19856 1 199 . 1 1 20 20 HIS CD2 C 13 119.863 0.10 . 1 . . . A 20 HIS CD2 . 19856 1 200 . 1 1 20 20 HIS CE1 C 13 137.526 0.10 . 1 . . . A 20 HIS CE1 . 19856 1 201 . 1 1 21 21 PHE H H 1 7.899 0.01 . 1 . . . A 21 PHE H . 19856 1 202 . 1 1 21 21 PHE HA H 1 4.423 0.01 . 1 . . . A 21 PHE HA . 19856 1 203 . 1 1 21 21 PHE HB2 H 1 3.294 0.01 . 2 . . . A 21 PHE HB2 . 19856 1 204 . 1 1 21 21 PHE HB3 H 1 2.860 0.01 . 2 . . . A 21 PHE HB3 . 19856 1 205 . 1 1 21 21 PHE HD1 H 1 7.455 0.01 . 3 . . . A 21 PHE HD1 . 19856 1 206 . 1 1 21 21 PHE HD2 H 1 7.455 0.01 . 3 . . . A 21 PHE HD2 . 19856 1 207 . 1 1 21 21 PHE HE1 H 1 7.262 0.01 . 3 . . . A 21 PHE HE1 . 19856 1 208 . 1 1 21 21 PHE HE2 H 1 7.262 0.01 . 3 . . . A 21 PHE HE2 . 19856 1 209 . 1 1 21 21 PHE HZ H 1 7.140 0.01 . 1 . . . A 21 PHE HZ . 19856 1 210 . 1 1 21 21 PHE CA C 13 58.818 0.10 . 1 . . . A 21 PHE CA . 19856 1 211 . 1 1 21 21 PHE CB C 13 40.237 0.10 . 1 . . . A 21 PHE CB . 19856 1 212 . 1 1 21 21 PHE CD1 C 13 132.277 0.10 . 3 . . . A 21 PHE CD1 . 19856 1 213 . 1 1 21 21 PHE CE1 C 13 130.940 0.10 . 3 . . . A 21 PHE CE1 . 19856 1 214 . 1 1 21 21 PHE CZ C 13 129.177 0.10 . 1 . . . A 21 PHE CZ . 19856 1 215 . 1 1 22 22 NH2 HN1 H 1 7.211 0.01 . 2 . . . A 22 NH2 HN1 . 19856 1 216 . 1 1 22 22 NH2 HN2 H 1 7.154 0.01 . 2 . . . A 22 NH2 HN2 . 19856 1 stop_ save_