data_34303 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34303 _Entry.Title ; Receptor-bound Ghrelin conformation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-18 _Entry.Accession_date 2018-07-18 _Entry.Last_release_date 2018-07-20 _Entry.Original_release_date 2018-07-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34303 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Ferre G. . . . 34303 2 M. Damian M. . . . 34303 3 C. M'Kadmi C. . . . 34303 4 O. Saurel O. . . . 34303 5 G. Czaplicki G. . . . 34303 6 P. Demange P. . . . 34303 7 J. Marie J. . . . 34303 8 J. Fehrentz J. A. . . 34303 9 J. Baneres J. L. . . 34303 10 A. Milon A. . . . 34303 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GPCR . 34303 HORMONE . 34303 Neuropeptide . 34303 'acyl chain' . 34303 addiction. . 34303 diabetes . 34303 'growth hormone secretagogue receptor' . 34303 'lipopeptide hormone' . 34303 obesity . 34303 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34303 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 9 34303 '1H chemical shifts' 141 34303 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 . . 2020-08-17 2018-07-18 update BMRB 'update entry citation' 34303 1 . . 2019-07-15 2018-07-18 original author 'original release' 34303 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6H3E . 34303 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34303 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31416915 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure and dynamics of G protein-coupled receptor-bound ghrelin reveal the critical role of the octanoyl chain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 116 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0353 _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 17525 _Citation.Page_last 17530 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Guillaume Ferre G. . . . 34303 1 2 Maxime Louet M. . . . 34303 1 3 Oliver Saurel O. . . . 34303 1 4 Bartholome Delort B. . . . 34303 1 5 Georges Czaplicki G. . . . 34303 1 6 Celine M'Kadmi C. . . . 34303 1 7 Marjorie Damian M. . . . 34303 1 8 Pedro Renault P. . . . 34303 1 9 Sonia Cantel S. . . . 34303 1 10 Laurent Gavara L. . . . 34303 1 11 Pascal Demange P. . . . 34303 1 12 Jacky Marie J. . . . 34303 1 13 Jean-Alain Fehrentz J. A. . . 34303 1 14 Nicolas Floquet N. . . . 34303 1 15 Alain Milon A. . . . 34303 1 16 Jean-Louis Baneres J. L. . . 34303 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34303 _Assembly.ID 1 _Assembly.Name 'Appetite-regulating hormone' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 A yes . . . . . . 34303 1 2 entity_2 2 $entity_FKZ B A yes . . . . . . 34303 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34303 _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 ; GSDFLSPEHQRVQQRKESX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation S3D _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2130.301 _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 'Growth hormone secretagogue' common 34303 1 'Growth hormone-releasing peptide' common 34303 1 'Motilin-related peptide' common 34303 1 'Protein M46' common 34303 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 34303 1 2 . SER . 34303 1 3 . ASP . 34303 1 4 . PHE . 34303 1 5 . LEU . 34303 1 6 . SER . 34303 1 7 . PRO . 34303 1 8 . GLU . 34303 1 9 . HIS . 34303 1 10 . GLN . 34303 1 11 . ARG . 34303 1 12 . VAL . 34303 1 13 . GLN . 34303 1 14 . GLN . 34303 1 15 . ARG . 34303 1 16 . LYS . 34303 1 17 . GLU . 34303 1 18 . SER . 34303 1 19 . NH2 . 34303 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 34303 1 . SER 2 2 34303 1 . ASP 3 3 34303 1 . PHE 4 4 34303 1 . LEU 5 5 34303 1 . SER 6 6 34303 1 . PRO 7 7 34303 1 . GLU 8 8 34303 1 . HIS 9 9 34303 1 . GLN 10 10 34303 1 . ARG 11 11 34303 1 . VAL 12 12 34303 1 . GLN 13 13 34303 1 . GLN 14 14 34303 1 . ARG 15 15 34303 1 . LYS 16 16 34303 1 . GLU 17 17 34303 1 . SER 18 18 34303 1 . NH2 19 19 34303 1 stop_ save_ save_entity_FKZ _Entity.Sf_category entity _Entity.Sf_framecode entity_FKZ _Entity.Entry_ID 34303 _Entity.ID 2 _Entity.BMRB_code FKZ _Entity.Name entity_FKZ _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 FKZ _Entity.Nonpolymer_comp_label $chem_comp_FKZ _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 129.243 _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 octan-1-amine BMRB 34303 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID octan-1-amine BMRB 34303 2 FKZ 'Three letter code' 34303 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 FKZ $chem_comp_FKZ 34303 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 34303 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34303 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 34303 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34303 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FKZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FKZ _Chem_comp.Entry_ID 34303 _Chem_comp.ID FKZ _Chem_comp.Provenance PDB _Chem_comp.Name octan-1-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FKZ _Chem_comp.PDB_code FKZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2018-07-19 _Chem_comp.Modified_date 2018-07-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FKZ _Chem_comp.Number_atoms_all 28 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H19 N' _Chem_comp.Formula_weight 129.243 _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 6H3E _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCCCCCN SMILES CACTVS 3.385 34303 FKZ CCCCCCCCN SMILES 'OpenEye OEToolkits' 2.0.6 34303 FKZ CCCCCCCCN SMILES_CANONICAL CACTVS 3.385 34303 FKZ CCCCCCCCN SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34303 FKZ IOQPZZOEVPZRBK-UHFFFAOYSA-N InChIKey InChI 1.03 34303 FKZ InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3 InChI InChI 1.03 34303 FKZ 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 octan-1-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34303 FKZ 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 62.379 . 68.967 . 77.381 . -3.717 -0.481 0.002 1 . 34303 FKZ C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 63.305 . 69.929 . 78.160 . -2.466 0.399 0.025 2 . 34303 FKZ C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 64.800 . 69.854 . 77.758 . -1.219 -0.488 -0.005 3 . 34303 FKZ C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 65.092 . 70.106 . 76.257 . 0.033 0.392 0.018 4 . 34303 FKZ C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 64.513 . 71.425 . 75.688 . 1.280 -0.495 -0.012 5 . 34303 FKZ C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 65.058 . 72.722 . 76.329 . 2.531 0.385 0.010 6 . 34303 FKZ C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 66.595 . 72.793 . 76.286 . 3.778 -0.502 -0.019 7 . 34303 FKZ C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 67.155 . 74.200 . 76.533 . 5.030 0.378 0.003 8 . 34303 FKZ N N N N1 . N . . N 0 . . . 1 no no . . . . 62.526 . 67.569 . 77.799 . -4.914 0.370 0.031 9 . 34303 FKZ H12 H12 H12 H1 . H . . N 0 . . . 1 no no . . . . 62.619 . 69.040 . 76.310 . -3.722 -1.084 -0.906 10 . 34303 FKZ H11 H11 H11 H2 . H . . N 0 . . . 1 no no . . . . 61.336 . 69.274 . 77.545 . -3.717 -1.136 0.873 11 . 34303 FKZ H22 H22 H22 H3 . H . . N 0 . . . 1 no no . . . . 62.955 . 70.957 . 77.987 . -2.466 1.054 -0.846 12 . 34303 FKZ H21 H21 H21 H4 . H . . N 0 . . . 1 no no . . . . 63.225 . 69.690 . 79.231 . -2.461 1.002 0.933 13 . 34303 FKZ H31 H31 H31 H5 . H . . N 0 . . . 1 no no . . . . 65.171 . 68.851 . 78.013 . -1.218 -1.143 0.866 14 . 34303 FKZ H32 H32 H32 H6 . H . . N 0 . . . 1 no no . . . . 65.348 . 70.608 . 78.343 . -1.223 -1.091 -0.913 15 . 34303 FKZ H41 H41 H41 H7 . H . . N 0 . . . 1 no no . . . . 64.666 . 69.271 . 75.682 . 0.032 1.047 -0.854 16 . 34303 FKZ H42 H42 H42 H8 . H . . N 0 . . . 1 no no . . . . 66.183 . 70.126 . 76.121 . 0.037 0.995 0.926 17 . 34303 FKZ H52 H52 H52 H9 . H . . N 0 . . . 1 no no . . . . 64.739 . 71.458 . 74.612 . 1.280 -1.150 0.859 18 . 34303 FKZ H51 H51 H51 H10 . H . . N 0 . . . 1 no no . . . . 63.423 . 71.407 . 75.833 . 1.275 -1.098 -0.920 19 . 34303 FKZ H62 H62 H62 H11 . H . . N 0 . . . 1 no no . . . . 64.649 . 73.585 . 75.784 . 2.531 1.040 -0.861 20 . 34303 FKZ H61 H61 H61 H12 . H . . N 0 . . . 1 no no . . . . 64.731 . 72.762 . 77.379 . 2.536 0.988 0.918 21 . 34303 FKZ H72 H72 H72 H13 . H . . N 0 . . . 1 no no . . . . 66.995 . 72.119 . 77.058 . 3.779 -1.157 0.852 22 . 34303 FKZ H71 H71 H71 H14 . H . . N 0 . . . 1 no no . . . . 66.931 . 72.455 . 75.295 . 3.774 -1.105 -0.927 23 . 34303 FKZ H81 H81 H81 H15 . H . . N 0 . . . 1 no no . . . . 68.254 . 74.171 . 76.487 . 5.029 1.033 -0.868 24 . 34303 FKZ H83 H83 H83 H16 . H . . N 0 . . . 1 no no . . . . 66.774 . 74.887 . 75.763 . 5.034 0.981 0.911 25 . 34303 FKZ H82 H82 H82 H17 . H . . N 0 . . . 1 no no . . . . 66.839 . 74.551 . 77.526 . 5.918 -0.254 -0.018 26 . 34303 FKZ H H H H18 . H . . N 0 . . . 1 no no . . . . 61.906 . 66.994 . 77.265 . -4.906 1.031 -0.732 27 . 34303 FKZ H1 H1 H1 H19 . H . . N 0 . . . 1 no no . . . . 63.469 . 67.273 . 77.647 . -5.755 -0.188 0.017 28 . 34303 FKZ 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 C5 C4 no N 1 . 34303 FKZ 2 . SING C5 C6 no N 2 . 34303 FKZ 3 . SING C4 C3 no N 3 . 34303 FKZ 4 . SING C7 C6 no N 4 . 34303 FKZ 5 . SING C7 C8 no N 5 . 34303 FKZ 6 . SING C1 N no N 6 . 34303 FKZ 7 . SING C1 C2 no N 7 . 34303 FKZ 8 . SING C3 C2 no N 8 . 34303 FKZ 9 . SING C1 H12 no N 9 . 34303 FKZ 10 . SING C1 H11 no N 10 . 34303 FKZ 11 . SING C2 H22 no N 11 . 34303 FKZ 12 . SING C2 H21 no N 12 . 34303 FKZ 13 . SING C3 H31 no N 13 . 34303 FKZ 14 . SING C3 H32 no N 14 . 34303 FKZ 15 . SING C4 H41 no N 15 . 34303 FKZ 16 . SING C4 H42 no N 16 . 34303 FKZ 17 . SING C5 H52 no N 17 . 34303 FKZ 18 . SING C5 H51 no N 18 . 34303 FKZ 19 . SING C6 H62 no N 19 . 34303 FKZ 20 . SING C6 H61 no N 20 . 34303 FKZ 21 . SING C7 H72 no N 21 . 34303 FKZ 22 . SING C7 H71 no N 22 . 34303 FKZ 23 . SING C8 H81 no N 23 . 34303 FKZ 24 . SING C8 H83 no N 24 . 34303 FKZ 25 . SING C8 H82 no N 25 . 34303 FKZ 26 . SING N H no N 26 . 34303 FKZ 27 . SING N H1 no N 27 . 34303 FKZ stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34303 _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.Atom_nomenclature_source . _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 34303 NH2 N SMILES ACDLabs 10.04 34303 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34303 NH2 [NH2] SMILES CACTVS 3.341 34303 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34303 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34303 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34303 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 34303 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34303 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 . 34303 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34303 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34303 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 . 34303 NH2 2 . SING N HN2 no N 2 . 34303 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34303 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.37 mM [U-15N]-Phe-Leu-Val Ghrelin 1-18, 2.05 uM [U-2H] Ghrelin receptor, 90% H2O/10% D2O' _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 'Ghrelin 1-18' [U-15N]-Phe-Leu-Val . . 1 $entity_1 . . 1.37 . . mM 0.1 . . . 34303 1 2 'Ghrelin receptor' [U-2H] . . . . . . 2.05 . . uM 0.5 . . . 34303 1 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34303 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34303 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.37 mM [U-15N]-Phe-Leu-Val Ghrelin 1-18, 2.05 uM [U-2H] Ghrelin receptor, 2.05 uM JMV5327, 90% H2O/10% D2O' _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 'Ghrelin 1-18' [U-15N]-Phe-Leu-Val . . 1 $entity_1 . . 1.37 . . mM 0.1 . . . 34303 2 2 'Ghrelin receptor' [U-2H] . . . . . . 2.05 . . uM 0.5 . . . 34303 2 3 JMV5327 'natural abundance' . . . . . . 2.05 . . uM 0.5 . . . 34303 2 4 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34303 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34303 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.15 mM [U-15N]-Phe-Leu-Val-Ser-Gln-Glu Ghrelin 1-18, 1.72 uM [U-2H] Ghrelin receptor, 90% H2O/10% D2O' _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 'Ghrelin 1-18' [U-15N]-Phe-Leu-Val-Ser-Gln-Glu . . 1 $entity_1 . . 1.15 . . mM 0.1 . . . 34303 3 2 'Ghrelin receptor' [U-2H] . . . . . . 1.72 . . uM 0.5 . . . 34303 3 3 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34303 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 34303 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.15 mM [U-15N]-Phe-Leu-Val-Ser-Gln-Glu Ghrelin 1-18, 1.72 uM [U-2H] Ghrelin receptor, 1.72 uM JMV5327, 90% H2O/10% D2O' _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 'Ghrelin 1-18' [U-15N]-Phe-Leu-Val-Ser-Gln-Glu . . 1 $entity_1 . . 1.15 . . mM 0.1 . . . 34303 4 2 'Ghrelin receptor' [U-2H] . . . . . . 1.72 . . uM 0.5 . . . 34303 4 3 JMV5327 'natural abundance' . . . . . . 1.72 . . uM 0.5 . . . 34303 4 4 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 34303 4 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 34303 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 100 . mM 34303 1 pH 6.5 0.1 pH 34303 1 pressure 1 . atm 34303 1 temperature 280 1 K 34303 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34303 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34303 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34303 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34303 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34303 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34303 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34303 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 1.2 _Software.DOI . _Software.Details ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'T. D. Goddard and D. G. Kneller, SPARKY 3, UCSF' . . 34303 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34303 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34303 _Software.ID 4 _Software.Type . _Software.Name AMBER _Software.Version 14 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34303 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34303 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34303 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34303 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AvanceIII . 700 . . . 34303 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 34303 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 3 '3D 1H-1H-15N NOESY-HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 4 '3D 1H-1H-15N NOESY-HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 7 '2D 1H-15N SOFAST-HMQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 8 '2D 1H-15N SOFAST-HMQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34303 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34303 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34303 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34303 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34303 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34303 1 2 '2D 1H-1H NOESY' . . . 34303 1 3 '3D 1H-1H-15N NOESY-HMQC' . . . 34303 1 4 '3D 1H-1H-15N NOESY-HMQC' . . . 34303 1 5 '2D 1H-1H TOCSY' . . . 34303 1 6 '2D 1H-1H TOCSY' . . . 34303 1 7 '2D 1H-15N SOFAST-HMQC' . . . 34303 1 8 '2D 1H-15N SOFAST-HMQC' . . . 34303 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.884 0.01 . 1 . . . . A 1 GLY HA2 . 34303 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.884 0.01 . 1 . . . . A 1 GLY HA3 . 34303 1 3 . 1 . 1 2 2 SER HA H 1 4.457 0.01 . 1 . . . . A 2 SER HA . 34303 1 4 . 1 . 1 2 2 SER HB2 H 1 3.781 0.01 . 2 . . . . A 2 SER HB2 . 34303 1 5 . 1 . 1 2 2 SER HB3 H 1 3.753 0.01 . 2 . . . . A 2 SER HB3 . 34303 1 6 . 1 . 1 3 3 ASP H H 1 8.620 0.01 . 1 . . . . A 3 ASP H . 34303 1 7 . 1 . 1 3 3 ASP HA H 1 4.680 0.01 . 1 . . . . A 3 ASP HA . 34303 1 8 . 1 . 1 3 3 ASP HB2 H 1 2.646 0.01 . 1 . . . . A 3 ASP HB2 . 34303 1 9 . 1 . 1 3 3 ASP HB3 H 1 2.731 0.01 . 1 . . . . A 3 ASP HB3 . 34303 1 10 . 1 . 1 4 4 PHE H H 1 8.329 0.01 . 1 . . . . A 4 PHE H . 34303 1 11 . 1 . 1 4 4 PHE HA H 1 4.513 0.01 . 1 . . . . A 4 PHE HA . 34303 1 12 . 1 . 1 4 4 PHE HB2 H 1 3.108 0.01 . 2 . . . . A 4 PHE HB2 . 34303 1 13 . 1 . 1 4 4 PHE HB3 H 1 3.012 0.01 . 2 . . . . A 4 PHE HB3 . 34303 1 14 . 1 . 1 4 4 PHE HD1 H 1 7.212 0.01 . 3 . . . . A 4 PHE HD1 . 34303 1 15 . 1 . 1 4 4 PHE HD2 H 1 7.212 0.01 . 3 . . . . A 4 PHE HD2 . 34303 1 16 . 1 . 1 4 4 PHE HE1 H 1 7.344 0.01 . 3 . . . . A 4 PHE HE1 . 34303 1 17 . 1 . 1 4 4 PHE HE2 H 1 7.344 0.01 . 3 . . . . A 4 PHE HE2 . 34303 1 18 . 1 . 1 4 4 PHE HZ H 1 7.306 0.01 . 1 . . . . A 4 PHE HZ . 34303 1 19 . 1 . 1 4 4 PHE N N 15 121.24 0.10 . 1 . . . . A 4 PHE N . 34303 1 20 . 1 . 1 5 5 LEU H H 1 8.262 0.01 . 1 . . . . A 5 LEU H . 34303 1 21 . 1 . 1 5 5 LEU HA H 1 4.349 0.01 . 1 . . . . A 5 LEU HA . 34303 1 22 . 1 . 1 5 5 LEU HB2 H 1 1.593 0.01 . 2 . . . . A 5 LEU HB2 . 34303 1 23 . 1 . 1 5 5 LEU HB3 H 1 1.490 0.01 . 2 . . . . A 5 LEU HB3 . 34303 1 24 . 1 . 1 5 5 LEU HG H 1 1.502 0.01 . 1 . . . . A 5 LEU HG . 34303 1 25 . 1 . 1 5 5 LEU HD11 H 1 0.809 0.01 . 1 . . . . A 5 LEU HD11 . 34303 1 26 . 1 . 1 5 5 LEU HD12 H 1 0.809 0.01 . 1 . . . . A 5 LEU HD12 . 34303 1 27 . 1 . 1 5 5 LEU HD13 H 1 0.809 0.01 . 1 . . . . A 5 LEU HD13 . 34303 1 28 . 1 . 1 5 5 LEU HD21 H 1 0.866 0.01 . 1 . . . . A 5 LEU HD21 . 34303 1 29 . 1 . 1 5 5 LEU HD22 H 1 0.866 0.01 . 1 . . . . A 5 LEU HD22 . 34303 1 30 . 1 . 1 5 5 LEU HD23 H 1 0.866 0.01 . 1 . . . . A 5 LEU HD23 . 34303 1 31 . 1 . 1 5 5 LEU N N 15 123.35 0.10 . 1 . . . . A 5 LEU N . 34303 1 32 . 1 . 1 6 6 SER H H 1 8.337 0.01 . 1 . . . . A 6 SER H . 34303 1 33 . 1 . 1 6 6 SER HA H 1 4.656 0.01 . 1 . . . . A 6 SER HA . 34303 1 34 . 1 . 1 6 6 SER HB2 H 1 3.964 0.01 . 2 . . . . A 6 SER HB2 . 34303 1 35 . 1 . 1 6 6 SER HB3 H 1 3.892 0.01 . 2 . . . . A 6 SER HB3 . 34303 1 36 . 1 . 1 6 6 SER N N 15 118.43 0.10 . 1 . . . . A 6 SER N . 34303 1 37 . 1 . 1 7 7 PRO HA H 1 4.381 0.01 . 1 . . . . A 7 PRO HA . 34303 1 38 . 1 . 1 7 7 PRO HB2 H 1 2.328 0.01 . 2 . . . . A 7 PRO HB2 . 34303 1 39 . 1 . 1 7 7 PRO HB3 H 1 1.910 0.01 . 2 . . . . A 7 PRO HB3 . 34303 1 40 . 1 . 1 7 7 PRO HG2 H 1 2.058 0.01 . 1 . . . . A 7 PRO HG2 . 34303 1 41 . 1 . 1 7 7 PRO HG3 H 1 2.058 0.01 . 1 . . . . A 7 PRO HG3 . 34303 1 42 . 1 . 1 7 7 PRO HD2 H 1 3.843 0.01 . 1 . . . . A 7 PRO HD2 . 34303 1 43 . 1 . 1 7 7 PRO HD3 H 1 3.843 0.01 . 1 . . . . A 7 PRO HD3 . 34303 1 44 . 1 . 1 8 8 GLU H H 1 8.629 0.01 . 1 . . . . A 8 GLU H . 34303 1 45 . 1 . 1 8 8 GLU HA H 1 4.129 0.01 . 1 . . . . A 8 GLU HA . 34303 1 46 . 1 . 1 8 8 GLU HB2 H 1 1.914 0.01 . 1 . . . . A 8 GLU HB2 . 34303 1 47 . 1 . 1 8 8 GLU HB3 H 1 1.914 0.01 . 1 . . . . A 8 GLU HB3 . 34303 1 48 . 1 . 1 8 8 GLU HG2 H 1 2.194 0.01 . 2 . . . . A 8 GLU HG2 . 34303 1 49 . 1 . 1 8 8 GLU HG3 H 1 2.164 0.01 . 2 . . . . A 8 GLU HG3 . 34303 1 50 . 1 . 1 8 8 GLU N N 15 119.48 0.10 . 1 . . . . A 8 GLU N . 34303 1 51 . 1 . 1 9 9 HIS H H 1 8.195 0.01 . 1 . . . . A 9 HIS H . 34303 1 52 . 1 . 1 9 9 HIS HA H 1 4.556 0.01 . 1 . . . . A 9 HIS HA . 34303 1 53 . 1 . 1 9 9 HIS HB2 H 1 3.138 0.01 . 2 . . . . A 9 HIS HB2 . 34303 1 54 . 1 . 1 9 9 HIS HB3 H 1 3.209 0.01 . 2 . . . . A 9 HIS HB3 . 34303 1 55 . 1 . 1 9 9 HIS HD2 H 1 7.102 0.01 . 1 . . . . A 9 HIS HD2 . 34303 1 56 . 1 . 1 9 9 HIS HE1 H 1 8.050 0.01 . 1 . . . . A 9 HIS HE1 . 34303 1 57 . 1 . 1 10 10 GLN H H 1 8.263 0.01 . 1 . . . . A 10 GLN H . 34303 1 58 . 1 . 1 10 10 GLN HA H 1 4.205 0.01 . 1 . . . . A 10 GLN HA . 34303 1 59 . 1 . 1 10 10 GLN HB2 H 1 2.095 0.01 . 2 . . . . A 10 GLN HB2 . 34303 1 60 . 1 . 1 10 10 GLN HB3 H 1 1.950 0.01 . 2 . . . . A 10 GLN HB3 . 34303 1 61 . 1 . 1 10 10 GLN HG2 H 1 2.305 0.01 . 1 . . . . A 10 GLN HG2 . 34303 1 62 . 1 . 1 10 10 GLN HG3 H 1 2.305 0.01 . 1 . . . . A 10 GLN HG3 . 34303 1 63 . 1 . 1 10 10 GLN HE21 H 1 6.952 0.01 . 1 . . . . A 10 GLN HE21 . 34303 1 64 . 1 . 1 10 10 GLN HE22 H 1 7.564 0.01 . 1 . . . . A 10 GLN HE22 . 34303 1 65 . 1 . 1 10 10 GLN N N 15 120.57 0.10 . 1 . . . . A 10 GLN N . 34303 1 66 . 1 . 1 11 11 ARG H H 1 8.331 0.01 . 1 . . . . A 11 ARG H . 34303 1 67 . 1 . 1 11 11 ARG HA H 1 4.274 0.01 . 1 . . . . A 11 ARG HA . 34303 1 68 . 1 . 1 11 11 ARG HB2 H 1 1.846 0.01 . 2 . . . . A 11 ARG HB2 . 34303 1 69 . 1 . 1 11 11 ARG HB3 H 1 1.814 0.01 . 2 . . . . A 11 ARG HB3 . 34303 1 70 . 1 . 1 11 11 ARG HG2 H 1 1.664 0.01 . 2 . . . . A 11 ARG HG2 . 34303 1 71 . 1 . 1 11 11 ARG HG3 H 1 1.602 0.01 . 2 . . . . A 11 ARG HG3 . 34303 1 72 . 1 . 1 11 11 ARG HD2 H 1 3.202 0.01 . 1 . . . . A 11 ARG HD2 . 34303 1 73 . 1 . 1 11 11 ARG HD3 H 1 3.202 0.01 . 1 . . . . A 11 ARG HD3 . 34303 1 74 . 1 . 1 11 11 ARG HE H 1 7.293 0.01 . 1 . . . . A 11 ARG HE . 34303 1 75 . 1 . 1 12 12 VAL H H 1 8.215 0.01 . 1 . . . . A 12 VAL H . 34303 1 76 . 1 . 1 12 12 VAL HA H 1 3.997 0.01 . 1 . . . . A 12 VAL HA . 34303 1 77 . 1 . 1 12 12 VAL HB H 1 2.070 0.01 . 1 . . . . A 12 VAL HB . 34303 1 78 . 1 . 1 12 12 VAL HG11 H 1 0.976 0.01 . 2 . . . . A 12 VAL HG11 . 34303 1 79 . 1 . 1 12 12 VAL HG12 H 1 0.976 0.01 . 2 . . . . A 12 VAL HG12 . 34303 1 80 . 1 . 1 12 12 VAL HG13 H 1 0.976 0.01 . 2 . . . . A 12 VAL HG13 . 34303 1 81 . 1 . 1 12 12 VAL HG21 H 1 0.925 0.01 . 2 . . . . A 12 VAL HG21 . 34303 1 82 . 1 . 1 12 12 VAL HG22 H 1 0.925 0.01 . 2 . . . . A 12 VAL HG22 . 34303 1 83 . 1 . 1 12 12 VAL HG23 H 1 0.925 0.01 . 2 . . . . A 12 VAL HG23 . 34303 1 84 . 1 . 1 12 12 VAL N N 15 121.45 0.10 . 1 . . . . A 12 VAL N . 34303 1 85 . 1 . 1 13 13 GLN H H 1 8.488 0.01 . 1 . . . . A 13 GLN H . 34303 1 86 . 1 . 1 13 13 GLN HA H 1 4.259 0.01 . 1 . . . . A 13 GLN HA . 34303 1 87 . 1 . 1 13 13 GLN HB2 H 1 2.077 0.01 . 2 . . . . A 13 GLN HB2 . 34303 1 88 . 1 . 1 13 13 GLN HB3 H 1 1.991 0.01 . 2 . . . . A 13 GLN HB3 . 34303 1 89 . 1 . 1 13 13 GLN HG2 H 1 2.362 0.01 . 1 . . . . A 13 GLN HG2 . 34303 1 90 . 1 . 1 13 13 GLN HG3 H 1 2.362 0.01 . 1 . . . . A 13 GLN HG3 . 34303 1 91 . 1 . 1 13 13 GLN HE21 H 1 6.968 0.01 . 5 . . . . A 13 GLN HE21 . 34303 1 92 . 1 . 1 13 13 GLN HE22 H 1 7.599 0.01 . 1 . . . . A 13 GLN HE22 . 34303 1 93 . 1 . 1 14 14 GLN H H 1 8.525 0.01 . 1 . . . . A 14 GLN H . 34303 1 94 . 1 . 1 14 14 GLN HA H 1 4.265 0.01 . 1 . . . . A 14 GLN HA . 34303 1 95 . 1 . 1 14 14 GLN HB2 H 1 2.081 0.01 . 2 . . . . A 14 GLN HB2 . 34303 1 96 . 1 . 1 14 14 GLN HB3 H 1 1.997 0.01 . 2 . . . . A 14 GLN HB3 . 34303 1 97 . 1 . 1 14 14 GLN HG2 H 1 2.381 0.01 . 1 . . . . A 14 GLN HG2 . 34303 1 98 . 1 . 1 14 14 GLN HG3 H 1 2.381 0.01 . 1 . . . . A 14 GLN HG3 . 34303 1 99 . 1 . 1 14 14 GLN HE21 H 1 6.968 0.01 . 5 . . . . A 14 GLN HE21 . 34303 1 100 . 1 . 1 14 14 GLN HE22 H 1 7.652 0.01 . 1 . . . . A 14 GLN HE22 . 34303 1 101 . 1 . 1 14 14 GLN N N 15 122.08 0.10 . 1 . . . . A 14 GLN N . 34303 1 102 . 1 . 1 15 15 ARG H H 1 8.470 0.01 . 1 . . . . A 15 ARG H . 34303 1 103 . 1 . 1 15 15 ARG HA H 1 4.269 0.01 . 1 . . . . A 15 ARG HA . 34303 1 104 . 1 . 1 15 15 ARG HB2 H 1 1.853 0.01 . 2 . . . . A 15 ARG HB2 . 34303 1 105 . 1 . 1 15 15 ARG HB3 H 1 1.797 0.01 . 2 . . . . A 15 ARG HB3 . 34303 1 106 . 1 . 1 15 15 ARG HG2 H 1 1.667 0.01 . 2 . . . . A 15 ARG HG2 . 34303 1 107 . 1 . 1 15 15 ARG HG3 H 1 1.605 0.01 . 2 . . . . A 15 ARG HG3 . 34303 1 108 . 1 . 1 15 15 ARG HD2 H 1 3.201 0.01 . 1 . . . . A 15 ARG HD2 . 34303 1 109 . 1 . 1 15 15 ARG HD3 H 1 3.201 0.01 . 1 . . . . A 15 ARG HD3 . 34303 1 110 . 1 . 1 15 15 ARG HE H 1 7.293 0.01 . 1 . . . . A 15 ARG HE . 34303 1 111 . 1 . 1 16 16 LYS H H 1 8.536 0.01 . 1 . . . . A 16 LYS H . 34303 1 112 . 1 . 1 16 16 LYS HA H 1 4.293 0.01 . 1 . . . . A 16 LYS HA . 34303 1 113 . 1 . 1 16 16 LYS HB2 H 1 1.792 0.01 . 2 . . . . A 16 LYS HB2 . 34303 1 114 . 1 . 1 16 16 LYS HB3 H 1 1.847 0.01 . 2 . . . . A 16 LYS HB3 . 34303 1 115 . 1 . 1 16 16 LYS HG2 H 1 1.466 0.01 . 2 . . . . A 16 LYS HG2 . 34303 1 116 . 1 . 1 16 16 LYS HG3 H 1 1.425 0.01 . 2 . . . . A 16 LYS HG3 . 34303 1 117 . 1 . 1 16 16 LYS HD2 H 1 1.680 0.01 . 1 . . . . A 16 LYS HD2 . 34303 1 118 . 1 . 1 16 16 LYS HD3 H 1 1.680 0.01 . 1 . . . . A 16 LYS HD3 . 34303 1 119 . 1 . 1 16 16 LYS HE2 H 1 2.992 0.01 . 1 . . . . A 16 LYS HE2 . 34303 1 120 . 1 . 1 16 16 LYS HE3 H 1 2.992 0.01 . 1 . . . . A 16 LYS HE3 . 34303 1 121 . 1 . 1 17 17 GLU H H 1 8.673 0.01 . 1 . . . . A 17 GLU H . 34303 1 122 . 1 . 1 17 17 GLU HA H 1 4.307 0.01 . 1 . . . . A 17 GLU HA . 34303 1 123 . 1 . 1 17 17 GLU HB2 H 1 1.973 0.01 . 1 . . . . A 17 GLU HB2 . 34303 1 124 . 1 . 1 17 17 GLU HB3 H 1 1.973 0.01 . 1 . . . . A 17 GLU HB3 . 34303 1 125 . 1 . 1 17 17 GLU HG2 H 1 2.307 0.01 . 2 . . . . A 17 GLU HG2 . 34303 1 126 . 1 . 1 17 17 GLU HG3 H 1 2.096 0.01 . 2 . . . . A 17 GLU HG3 . 34303 1 127 . 1 . 1 17 17 GLU N N 15 122.57 0.10 . 1 . . . . A 17 GLU N . 34303 1 128 . 1 . 1 18 18 SER H H 1 8.428 0.01 . 1 . . . . A 18 SER H . 34303 1 129 . 1 . 1 18 18 SER HA H 1 4.388 0.01 . 1 . . . . A 18 SER HA . 34303 1 130 . 1 . 1 18 18 SER HB2 H 1 3.909 0.01 . 2 . . . . A 18 SER HB2 . 34303 1 131 . 1 . 1 18 18 SER HB3 H 1 3.865 0.01 . 2 . . . . A 18 SER HB3 . 34303 1 132 . 1 . 1 18 18 SER N N 15 117.55 0.10 . 1 . . . . A 18 SER N . 34303 1 133 . 2 . 2 1 1 FKZ H H 1 8.060 0.01 . 1 . . . . A 101 FKZ H . 34303 1 134 . 2 . 2 1 1 FKZ H11 H 1 3.104 0.01 . 1 . . . . A 101 FKZ H11 . 34303 1 135 . 2 . 2 1 1 FKZ H12 H 1 3.104 0.01 . 1 . . . . A 101 FKZ H12 . 34303 1 136 . 2 . 2 1 1 FKZ H21 H 1 1.438 0.01 . 1 . . . . A 101 FKZ H21 . 34303 1 137 . 2 . 2 1 1 FKZ H22 H 1 1.438 0.01 . 1 . . . . A 101 FKZ H22 . 34303 1 138 . 2 . 2 1 1 FKZ H31 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H31 . 34303 1 139 . 2 . 2 1 1 FKZ H32 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H32 . 34303 1 140 . 2 . 2 1 1 FKZ H41 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H41 . 34303 1 141 . 2 . 2 1 1 FKZ H42 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H42 . 34303 1 142 . 2 . 2 1 1 FKZ H51 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H51 . 34303 1 143 . 2 . 2 1 1 FKZ H52 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H52 . 34303 1 144 . 2 . 2 1 1 FKZ H61 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H61 . 34303 1 145 . 2 . 2 1 1 FKZ H62 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H62 . 34303 1 146 . 2 . 2 1 1 FKZ H71 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H71 . 34303 1 147 . 2 . 2 1 1 FKZ H72 H 1 1.253 0.01 . 1 . . . . A 101 FKZ H72 . 34303 1 148 . 2 . 2 1 1 FKZ H81 H 1 0.850 0.01 . 1 . . . . A 101 FKZ H81 . 34303 1 149 . 2 . 2 1 1 FKZ H82 H 1 0.850 0.01 . 1 . . . . A 101 FKZ H82 . 34303 1 150 . 2 . 2 1 1 FKZ H83 H 1 0.850 0.01 . 1 . . . . A 101 FKZ H83 . 34303 1 stop_ save_