data_52395 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52395 _Entry.Title ; Complete 1H, 13C, and 15N Chemical Shift Assignments for Lcl collagen-like repeat (CLR) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-13 _Entry.Accession_date 2024-04-13 _Entry.Last_release_date 2024-04-15 _Entry.Original_release_date 2024-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 James Garnett . A. . 0000-0001-7621-8223 52395 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52395 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 52395 '15N chemical shifts' 17 52395 '1H chemical shifts' 115 52395 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 . . 2024-06-21 2024-04-13 update BMRB 'update entry citation' 52395 1 . . 2024-04-23 2024-04-13 original author 'original release' 52395 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52394 'Assignments for Lcl-CTD.' 52395 PDB 8Q4E . 52395 PDB 8QK8 . 52395 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52395 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38851738 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Legionella collagen-like protein employs a distinct binding mechanism for the recognition of host glycosaminoglycans ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 4912 _Citation.Page_last 4912 _Citation.Year 2024 _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 Saima Rehman S. . . . 52395 1 2 'Anna Katarina' Antonovic A. K. . . 52395 1 3 Ian McIntire I. E. . . 52395 1 4 Huaixin Zheng H. . . . 52395 1 5 Leanne Cleaver L. . . . 52395 1 6 Maria Baczynska M. . . . 52395 1 7 Carlton Adams C. O. . . 52395 1 8 Theo Portlock T. . . . 52395 1 9 Katherine Richardson K. . . . 52395 1 10 Rosie Shaw R. . . . 52395 1 11 Alain Oregioni A. . . . 52395 1 12 Giulia Mastroianni G. . . . 52395 1 13 'Sara B-M' Whittaker S. B. . . 52395 1 14 Geoff Kelly G. . . . 52395 1 15 Christian Lorenz C. D. . . 52395 1 16 Arianna Fornili A. . . . 52395 1 17 Nicholas Cianciotto N. P. . . 52395 1 18 James Garnett J. A. . . 52395 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52395 _Assembly.ID 1 _Assembly.Name Lcl-CLR _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 Lcl-CLR 1 $entity_1 . . yes native no no . . . 52395 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52395 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XEAGPQGLPGPKGDRGEAGP X ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ACE . 52395 1 2 . GLU . 52395 1 3 . ALA . 52395 1 4 . GLY . 52395 1 5 . PRO . 52395 1 6 . GLN . 52395 1 7 . GLY . 52395 1 8 . LEU . 52395 1 9 . PRO . 52395 1 10 . GLY . 52395 1 11 . PRO . 52395 1 12 . LYS . 52395 1 13 . GLY . 52395 1 14 . ASP . 52395 1 15 . ARG . 52395 1 16 . GLY . 52395 1 17 . GLU . 52395 1 18 . ALA . 52395 1 19 . GLY . 52395 1 20 . PRO . 52395 1 21 . NH2 . 52395 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 52395 1 . GLU 2 2 52395 1 . ALA 3 3 52395 1 . GLY 4 4 52395 1 . PRO 5 5 52395 1 . GLN 6 6 52395 1 . GLY 7 7 52395 1 . LEU 8 8 52395 1 . PRO 9 9 52395 1 . GLY 10 10 52395 1 . PRO 11 11 52395 1 . LYS 12 12 52395 1 . GLY 13 13 52395 1 . ASP 14 14 52395 1 . ARG 15 15 52395 1 . GLY 16 16 52395 1 . GLU 17 17 52395 1 . ALA 18 18 52395 1 . GLY 19 19 52395 1 . PRO 20 20 52395 1 . NH2 21 21 52395 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52395 _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 . . organism . 'Legionella pneumophila' 'Legionella pneumophila' . . . . Legionella pneumophila 130b . . . . . . . . . . . . 52395 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52395 _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' . . . . . . . . . . . . . . . peptide 52395 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 52395 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 52395 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 52395 ACE CC=O SMILES_CANONICAL CACTVS 3.341 52395 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52395 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 52395 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 52395 ACE O=CC SMILES ACDLabs 10.04 52395 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 52395 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52395 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 52395 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 52395 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 52395 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 52395 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 52395 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 52395 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 52395 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 52395 ACE 2 . SING C CH3 N N 2 . 52395 ACE 3 . SING C H N N 3 . 52395 ACE 4 . SING CH3 H1 N N 4 . 52395 ACE 5 . SING CH3 H2 N N 5 . 52395 ACE 6 . SING CH3 H3 N N 6 . 52395 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52395 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 52395 NH2 N SMILES ACDLabs 10.04 52395 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52395 NH2 [NH2] SMILES CACTVS 3.341 52395 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52395 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52395 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52395 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 52395 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 52395 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52395 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52395 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 N N 1 . 52395 NH2 2 . SING N HN2 N N 2 . 52395 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52395 _Sample.ID 1 _Sample.Name Lcl-CLR _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Lcl-CLR 'natural abundance' . . 1 $entity_1 . . 3 . . mM . . . . 52395 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 52395 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52395 1 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 52395 _Sample_condition_list.ID 1 _Sample_condition_list.Name Lcl-CLR _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' 50 . mM 52395 1 pH 6 . pH 52395 1 pressure 1 . atm 52395 1 temperature 288 . K 52395 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52395 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52395 1 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 52395 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz Bruker Avance III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52395 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52395 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52395 1 3 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52395 1 4 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52395 1 5 '2D 1H-13C TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52395 1 6 '2D 1H-1H ROESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52395 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 52395 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Lcl-CLR _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 C 13 water 'methyl carbons' . . . . ppm 4.914 internal direct 1 . . . . . 52395 1 H 1 water protons . . . . ppm 4.914 internal direct 1 . . . . . 52395 1 N 15 water nitrogen . . . . ppm 4.914 internal direct 1 . . . . . 52395 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 52395 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Lcl-CLR _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-15N HSQC' . . . 52395 1 2 '2D 1H-13C HSQC' . . . 52395 1 3 '2D 1H-1H TOCSY' . . . 52395 1 4 '2D 1H-1H COSY' . . . 52395 1 5 '2D 1H-13C TOCSY' . . . 52395 1 6 '2D 1H-1H ROESY' . . . 52395 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52395 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 ACE H21 H 1 1.990 0.002 . 1 . . . . . 1 ACY H21 . 52395 1 2 . 1 . 1 1 1 ACE H22 H 1 1.990 0.002 . 1 . . . . . 1 ACY H22 . 52395 1 3 . 1 . 1 1 1 ACE H23 H 1 1.990 0.002 . 1 . . . . . 1 ACY H23 . 52395 1 4 . 1 . 1 1 1 ACE C2 C 13 24.344 0.000 . 1 . . . . . 1 ACY C2 . 52395 1 5 . 1 . 1 2 2 GLU H H 1 8.411 0.002 . 1 . . . . . 2 GLU H . 52395 1 6 . 1 . 1 2 2 GLU HA H 1 4.194 0.002 . 1 . . . . . 2 GLU HA . 52395 1 7 . 1 . 1 2 2 GLU HB2 H 1 1.993 0.005 . 2 . . . . . 2 GLU HB2 . 52395 1 8 . 1 . 1 2 2 GLU HB3 H 1 1.879 0.003 . 2 . . . . . 2 GLU HB3 . 52395 1 9 . 1 . 1 2 2 GLU HG2 H 1 2.252 0.001 . 2 . . . . . 2 GLU HG2 . 52395 1 10 . 1 . 1 2 2 GLU HG3 H 1 2.248 0.001 . 2 . . . . . 2 GLU HG3 . 52395 1 11 . 1 . 1 2 2 GLU CA C 13 56.514 0.008 . 1 . . . . . 2 GLU CA . 52395 1 12 . 1 . 1 2 2 GLU CB C 13 30.411 0.007 . 1 . . . . . 2 GLU CB . 52395 1 13 . 1 . 1 2 2 GLU CG C 13 36.101 0.010 . 1 . . . . . 2 GLU CG . 52395 1 14 . 1 . 1 2 2 GLU N N 15 126.880 0.000 . 1 . . . . . 2 GLU N . 52395 1 15 . 1 . 1 3 3 ALA H H 1 8.540 0.001 . 1 . . . . . 3 ALA H . 52395 1 16 . 1 . 1 3 3 ALA HA H 1 4.335 0.007 . 1 . . . . . 3 ALA HA . 52395 1 17 . 1 . 1 3 3 ALA HB1 H 1 1.372 0.004 . 1 . . . . . 3 ALA HB1 . 52395 1 18 . 1 . 1 3 3 ALA HB2 H 1 1.372 0.004 . 1 . . . . . 3 ALA HB2 . 52395 1 19 . 1 . 1 3 3 ALA HB3 H 1 1.372 0.004 . 1 . . . . . 3 ALA HB3 . 52395 1 20 . 1 . 1 3 3 ALA CA C 13 52.525 0.020 . 1 . . . . . 3 ALA CA . 52395 1 21 . 1 . 1 3 3 ALA CB C 13 19.301 0.074 . 1 . . . . . 3 ALA CB . 52395 1 22 . 1 . 1 3 3 ALA N N 15 125.316 0.000 . 1 . . . . . 3 ALA N . 52395 1 23 . 1 . 1 4 4 GLY H H 1 8.270 0.003 . 1 . . . . . 4 GLY H . 52395 1 24 . 1 . 1 4 4 GLY HA2 H 1 4.093 0.007 . 2 . . . . . 4 GLY HA2 . 52395 1 25 . 1 . 1 4 4 GLY HA3 H 1 4.009 0.011 . 2 . . . . . 4 GLY HA3 . 52395 1 26 . 1 . 1 4 4 GLY CA C 13 44.382 0.000 . 1 . . . . . 4 GLY CA . 52395 1 27 . 1 . 1 4 4 GLY N N 15 108.366 0.000 . 1 . . . . . 4 GLY N . 52395 1 28 . 1 . 1 5 5 PRO HA H 1 4.386 0.002 . 1 . . . . . 5 PRO HA . 52395 1 29 . 1 . 1 5 5 PRO HB2 H 1 2.262 0.003 . 2 . . . . . 5 PRO HB2 . 52395 1 30 . 1 . 1 5 5 PRO HB3 H 1 1.912 0.003 . 2 . . . . . 5 PRO HB3 . 52395 1 31 . 1 . 1 5 5 PRO HG2 H 1 1.993 0.003 . 1 . . . . . 5 PRO HG2 . 52395 1 32 . 1 . 1 5 5 PRO HG3 H 1 1.993 0.003 . 1 . . . . . 5 PRO HG3 . 52395 1 33 . 1 . 1 5 5 PRO HD2 H 1 3.606 0.004 . 1 . . . . . 5 PRO HD2 . 52395 1 34 . 1 . 1 5 5 PRO HD3 H 1 3.606 0.004 . 1 . . . . . 5 PRO HD3 . 52395 1 35 . 1 . 1 5 5 PRO CA C 13 63.227 0.028 . 1 . . . . . 5 PRO CA . 52395 1 36 . 1 . 1 5 5 PRO CB C 13 32.182 0.016 . 1 . . . . . 5 PRO CB . 52395 1 37 . 1 . 1 5 5 PRO CG C 13 27.222 0.025 . 1 . . . . . 5 PRO CG . 52395 1 38 . 1 . 1 5 5 PRO CD C 13 49.739 0.024 . 1 . . . . . 5 PRO CD . 52395 1 39 . 1 . 1 6 6 GLN H H 1 8.667 0.002 . 1 . . . . . 6 GLN H . 52395 1 40 . 1 . 1 6 6 GLN HA H 1 4.308 0.004 . 1 . . . . . 6 GLN HA . 52395 1 41 . 1 . 1 6 6 GLN HB2 H 1 1.963 0.007 . 2 . . . . . 6 GLN HB2 . 52395 1 42 . 1 . 1 6 6 GLN HB3 H 1 2.125 0.001 . 2 . . . . . 6 GLN HB3 . 52395 1 43 . 1 . 1 6 6 GLN HG2 H 1 2.388 0.002 . 2 . . . . . 6 GLN HG2 . 52395 1 44 . 1 . 1 6 6 GLN HG3 H 1 2.362 0.002 . 2 . . . . . 6 GLN HG3 . 52395 1 45 . 1 . 1 6 6 GLN HE21 H 1 7.552 0.003 . 1 . . . . . 6 GLN HE21 . 52395 1 46 . 1 . 1 6 6 GLN HE22 H 1 6.906 0.003 . 1 . . . . . 6 GLN HE22 . 52395 1 47 . 1 . 1 6 6 GLN CA C 13 55.777 0.018 . 1 . . . . . 6 GLN CA . 52395 1 48 . 1 . 1 6 6 GLN CB C 13 29.463 0.060 . 1 . . . . . 6 GLN CB . 52395 1 49 . 1 . 1 6 6 GLN CG C 13 33.860 0.019 . 1 . . . . . 6 GLN CG . 52395 1 50 . 1 . 1 6 6 GLN N N 15 120.423 0.000 . 1 . . . . . 6 GLN N . 52395 1 51 . 1 . 1 6 6 GLN NE2 N 15 113.414 0.001 . 1 . . . . . 6 GLN NE2 . 52395 1 52 . 1 . 1 7 7 GLY H H 1 8.381 0.003 . 1 . . . . . 7 GLY H . 52395 1 53 . 1 . 1 7 7 GLY HA2 H 1 3.919 0.000 . 2 . . . . . 7 GLY HA2 . 52395 1 54 . 1 . 1 7 7 GLY HA3 H 1 3.869 0.000 . 2 . . . . . 7 GLY HA3 . 52395 1 55 . 1 . 1 7 7 GLY CA C 13 45.074 0.002 . 1 . . . . . 7 GLY CA . 52395 1 56 . 1 . 1 7 7 GLY N N 15 109.797 0.000 . 1 . . . . . 7 GLY N . 52395 1 57 . 1 . 1 8 8 LEU H H 1 8.219 0.002 . 1 . . . . . 8 LEU H . 52395 1 58 . 1 . 1 8 8 LEU HA H 1 4.592 0.003 . 1 . . . . . 8 LEU HA . 52395 1 59 . 1 . 1 8 8 LEU HB2 H 1 1.537 0.003 . 2 . . . . . 8 LEU HB2 . 52395 1 60 . 1 . 1 8 8 LEU HB3 H 1 1.581 0.005 . 2 . . . . . 8 LEU HB3 . 52395 1 61 . 1 . 1 8 8 LEU HG H 1 1.635 0.003 . 1 . . . . . 8 LEU HG . 52395 1 62 . 1 . 1 8 8 LEU HD11 H 1 0.907 0.003 . 2 . . . . . 8 LEU HD11 . 52395 1 63 . 1 . 1 8 8 LEU HD12 H 1 0.907 0.003 . 2 . . . . . 8 LEU HD12 . 52395 1 64 . 1 . 1 8 8 LEU HD13 H 1 0.907 0.003 . 2 . . . . . 8 LEU HD13 . 52395 1 65 . 1 . 1 8 8 LEU HD21 H 1 0.887 0.003 . 2 . . . . . 8 LEU HD21 . 52395 1 66 . 1 . 1 8 8 LEU HD22 H 1 0.887 0.003 . 2 . . . . . 8 LEU HD22 . 52395 1 67 . 1 . 1 8 8 LEU HD23 H 1 0.887 0.003 . 2 . . . . . 8 LEU HD23 . 52395 1 68 . 1 . 1 8 8 LEU CA C 13 53.004 0.017 . 1 . . . . . 8 LEU CA . 52395 1 69 . 1 . 1 8 8 LEU CB C 13 41.589 0.023 . 1 . . . . . 8 LEU CB . 52395 1 70 . 1 . 1 8 8 LEU CG C 13 27.035 0.034 . 1 . . . . . 8 LEU CG . 52395 1 71 . 1 . 1 8 8 LEU CD1 C 13 23.206 0.026 . 2 . . . . . 8 LEU CD1 . 52395 1 72 . 1 . 1 8 8 LEU CD2 C 13 25.153 0.024 . 2 . . . . . 8 LEU CD2 . 52395 1 73 . 1 . 1 8 8 LEU N N 15 123.065 0.000 . 1 . . . . . 8 LEU N . 52395 1 74 . 1 . 1 9 9 PRO HA H 1 4.430 0.004 . 1 . . . . . 9 PRO HA . 52395 1 75 . 1 . 1 9 9 PRO HB2 H 1 2.268 0.002 . 2 . . . . . 9 PRO HB2 . 52395 1 76 . 1 . 1 9 9 PRO HB3 H 1 1.925 0.003 . 2 . . . . . 9 PRO HB3 . 52395 1 77 . 1 . 1 9 9 PRO HG2 H 1 2.009 0.002 . 1 . . . . . 9 PRO HG2 . 52395 1 78 . 1 . 1 9 9 PRO HG3 H 1 2.009 0.002 . 1 . . . . . 9 PRO HG3 . 52395 1 79 . 1 . 1 9 9 PRO HD2 H 1 3.632 0.003 . 1 . . . . . 9 PRO HD2 . 52395 1 80 . 1 . 1 9 9 PRO HD3 H 1 3.632 0.003 . 1 . . . . . 9 PRO HD3 . 52395 1 81 . 1 . 1 9 9 PRO CA C 13 63.243 0.026 . 1 . . . . . 9 PRO CA . 52395 1 82 . 1 . 1 9 9 PRO CB C 13 32.320 0.014 . 1 . . . . . 9 PRO CB . 52395 1 83 . 1 . 1 9 9 PRO CG C 13 27.218 0.009 . 1 . . . . . 9 PRO CG . 52395 1 84 . 1 . 1 9 9 PRO CD C 13 50.568 0.043 . 1 . . . . . 9 PRO CD . 52395 1 85 . 1 . 1 10 10 GLY H H 1 8.356 0.002 . 1 . . . . . 10 GLY H . 52395 1 86 . 1 . 1 10 10 GLY HA2 H 1 4.149 0.000 . 2 . . . . . 10 GLY HA2 . 52395 1 87 . 1 . 1 10 10 GLY HA3 H 1 3.974 0.001 . 2 . . . . . 10 GLY HA3 . 52395 1 88 . 1 . 1 10 10 GLY CA C 13 44.490 0.000 . 1 . . . . . 10 GLY CA . 52395 1 89 . 1 . 1 10 10 GLY N N 15 109.333 0.000 . 1 . . . . . 10 GLY N . 52395 1 90 . 1 . 1 11 11 PRO HA H 1 4.392 0.001 . 1 . . . . . 11 PRO HA . 52395 1 91 . 1 . 1 11 11 PRO HB2 H 1 2.269 0.001 . 2 . . . . . 11 PRO HB2 . 52395 1 92 . 1 . 1 11 11 PRO HB3 H 1 1.914 0.001 . 2 . . . . . 11 PRO HB3 . 52395 1 93 . 1 . 1 11 11 PRO HG2 H 1 2.005 0.001 . 1 . . . . . 11 PRO HG2 . 52395 1 94 . 1 . 1 11 11 PRO HG3 H 1 2.005 0.001 . 1 . . . . . 11 PRO HG3 . 52395 1 95 . 1 . 1 11 11 PRO HD2 H 1 3.615 0.001 . 1 . . . . . 11 PRO HD2 . 52395 1 96 . 1 . 1 11 11 PRO HD3 H 1 3.615 0.001 . 1 . . . . . 11 PRO HD3 . 52395 1 97 . 1 . 1 11 11 PRO CA C 13 62.908 0.047 . 1 . . . . . 11 PRO CA . 52395 1 98 . 1 . 1 11 11 PRO CB C 13 31.886 0.022 . 1 . . . . . 11 PRO CB . 52395 1 99 . 1 . 1 11 11 PRO CG C 13 26.983 0.005 . 1 . . . . . 11 PRO CG . 52395 1 100 . 1 . 1 11 11 PRO CD C 13 49.593 0.006 . 1 . . . . . 11 PRO CD . 52395 1 101 . 1 . 1 12 12 LYS H H 1 8.616 0.002 . 1 . . . . . 12 LYS H . 52395 1 102 . 1 . 1 12 12 LYS HA H 1 4.305 0.004 . 1 . . . . . 12 LYS HA . 52395 1 103 . 1 . 1 12 12 LYS HB2 H 1 1.833 0.003 . 2 . . . . . 12 LYS HB2 . 52395 1 104 . 1 . 1 12 12 LYS HB3 H 1 1.757 0.004 . 2 . . . . . 12 LYS HB3 . 52395 1 105 . 1 . 1 12 12 LYS HG2 H 1 1.462 0.009 . 2 . . . . . 12 LYS HG2 . 52395 1 106 . 1 . 1 12 12 LYS HG3 H 1 1.420 0.014 . 2 . . . . . 12 LYS HG3 . 52395 1 107 . 1 . 1 12 12 LYS HD2 H 1 1.656 0.003 . 1 . . . . . 12 LYS HD2 . 52395 1 108 . 1 . 1 12 12 LYS HD3 H 1 1.655 0.002 . 1 . . . . . 12 LYS HD3 . 52395 1 109 . 1 . 1 12 12 LYS HE2 H 1 2.971 0.002 . 2 . . . . . 12 LYS HE2 . 52395 1 110 . 1 . 1 12 12 LYS HE3 H 1 2.970 0.001 . 2 . . . . . 12 LYS HE3 . 52395 1 111 . 1 . 1 12 12 LYS CA C 13 56.369 0.061 . 1 . . . . . 12 LYS CA . 52395 1 112 . 1 . 1 12 12 LYS CB C 13 33.075 0.026 . 1 . . . . . 12 LYS CB . 52395 1 113 . 1 . 1 12 12 LYS CG C 13 24.789 0.038 . 1 . . . . . 12 LYS CG . 52395 1 114 . 1 . 1 12 12 LYS CD C 13 29.005 0.015 . 1 . . . . . 12 LYS CD . 52395 1 115 . 1 . 1 12 12 LYS CE C 13 42.152 0.069 . 1 . . . . . 12 LYS CE . 52395 1 116 . 1 . 1 12 12 LYS N N 15 121.704 0.000 . 1 . . . . . 12 LYS N . 52395 1 117 . 1 . 1 13 13 GLY H H 1 8.434 0.004 . 1 . . . . . 13 GLY H . 52395 1 118 . 1 . 1 13 13 GLY HA2 H 1 3.927 0.000 . 1 . . . . . 13 GLY HA2 . 52395 1 119 . 1 . 1 13 13 GLY HA3 H 1 3.927 0.000 . 1 . . . . . 13 GLY HA3 . 52395 1 120 . 1 . 1 13 13 GLY CA C 13 45.226 0.003 . 1 . . . . . 13 GLY CA . 52395 1 121 . 1 . 1 13 13 GLY N N 15 109.900 0.000 . 1 . . . . . 13 GLY N . 52395 1 122 . 1 . 1 14 14 ASP H H 1 8.342 0.004 . 1 . . . . . 14 ASP H . 52395 1 123 . 1 . 1 14 14 ASP HA H 1 4.573 0.004 . 1 . . . . . 14 ASP HA . 52395 1 124 . 1 . 1 14 14 ASP HB2 H 1 2.663 0.002 . 2 . . . . . 14 ASP HB2 . 52395 1 125 . 1 . 1 14 14 ASP HB3 H 1 2.620 0.002 . 2 . . . . . 14 ASP HB3 . 52395 1 126 . 1 . 1 14 14 ASP CA C 13 54.323 0.042 . 1 . . . . . 14 ASP CA . 52395 1 127 . 1 . 1 14 14 ASP CB C 13 41.329 0.083 . 1 . . . . . 14 ASP CB . 52395 1 128 . 1 . 1 14 14 ASP N N 15 120.671 0.000 . 1 . . . . . 14 ASP N . 52395 1 129 . 1 . 1 15 15 ARG H H 1 8.524 0.002 . 1 . . . . . 15 ARG H . 52395 1 130 . 1 . 1 15 15 ARG HA H 1 4.312 0.003 . 1 . . . . . 15 ARG HA . 52395 1 131 . 1 . 1 15 15 ARG HB2 H 1 1.915 0.003 . 2 . . . . . 15 ARG HB2 . 52395 1 132 . 1 . 1 15 15 ARG HB3 H 1 1.765 0.003 . 2 . . . . . 15 ARG HB3 . 52395 1 133 . 1 . 1 15 15 ARG HG2 H 1 1.637 0.003 . 2 . . . . . 15 ARG HG2 . 52395 1 134 . 1 . 1 15 15 ARG HG3 H 1 1.595 0.003 . 2 . . . . . 15 ARG HG3 . 52395 1 135 . 1 . 1 15 15 ARG HD2 H 1 3.182 0.001 . 2 . . . . . 15 ARG HD2 . 52395 1 136 . 1 . 1 15 15 ARG HD3 H 1 3.166 0.001 . 2 . . . . . 15 ARG HD3 . 52395 1 137 . 1 . 1 15 15 ARG HE H 1 7.223 0.002 . 1 . . . . . 15 ARG HE . 52395 1 138 . 1 . 1 15 15 ARG CA C 13 56.198 0.020 . 1 . . . . . 15 ARG CA . 52395 1 139 . 1 . 1 15 15 ARG CB C 13 30.381 0.042 . 1 . . . . . 15 ARG CB . 52395 1 140 . 1 . 1 15 15 ARG CG C 13 27.013 0.021 . 1 . . . . . 15 ARG CG . 52395 1 141 . 1 . 1 15 15 ARG CD C 13 43.300 0.025 . 1 . . . . . 15 ARG CD . 52395 1 142 . 1 . 1 15 15 ARG N N 15 121.328 0.000 . 1 . . . . . 15 ARG N . 52395 1 143 . 1 . 1 16 16 GLY H H 1 8.476 0.002 . 1 . . . . . 16 GLY H . 52395 1 144 . 1 . 1 16 16 GLY HA2 H 1 3.902 0.001 . 1 . . . . . 16 GLY HA2 . 52395 1 145 . 1 . 1 16 16 GLY HA3 H 1 3.902 0.001 . 1 . . . . . 16 GLY HA3 . 52395 1 146 . 1 . 1 16 16 GLY CA C 13 45.373 0.000 . 1 . . . . . 16 GLY CA . 52395 1 147 . 1 . 1 16 16 GLY N N 15 109.794 0.000 . 1 . . . . . 16 GLY N . 52395 1 148 . 1 . 1 17 17 GLU H H 1 8.413 0.001 . 1 . . . . . 17 GLU H . 52395 1 149 . 1 . 1 17 17 GLU HA H 1 4.253 0.001 . 1 . . . . . 17 GLU HA . 52395 1 150 . 1 . 1 17 17 GLU HB2 H 1 1.905 0.002 . 2 . . . . . 17 GLU HB2 . 52395 1 151 . 1 . 1 17 17 GLU HB3 H 1 2.027 0.005 . 2 . . . . . 17 GLU HB3 . 52395 1 152 . 1 . 1 17 17 GLU HG2 H 1 2.232 0.001 . 2 . . . . . 17 GLU HG2 . 52395 1 153 . 1 . 1 17 17 GLU HG3 H 1 2.237 0.000 . 2 . . . . . 17 GLU HG3 . 52395 1 154 . 1 . 1 17 17 GLU CA C 13 56.455 0.002 . 1 . . . . . 17 GLU CA . 52395 1 155 . 1 . 1 17 17 GLU CB C 13 30.246 0.003 . 1 . . . . . 17 GLU CB . 52395 1 156 . 1 . 1 17 17 GLU CG C 13 36.048 0.002 . 1 . . . . . 17 GLU CG . 52395 1 157 . 1 . 1 17 17 GLU N N 15 120.948 0.000 . 1 . . . . . 17 GLU N . 52395 1 158 . 1 . 1 18 18 ALA H H 1 8.479 0.002 . 1 . . . . . 18 ALA H . 52395 1 159 . 1 . 1 18 18 ALA HA H 1 4.316 0.010 . 1 . . . . . 18 ALA HA . 52395 1 160 . 1 . 1 18 18 ALA HB1 H 1 1.383 0.001 . 1 . . . . . 18 ALA HB1 . 52395 1 161 . 1 . 1 18 18 ALA HB2 H 1 1.383 0.001 . 1 . . . . . 18 ALA HB2 . 52395 1 162 . 1 . 1 18 18 ALA HB3 H 1 1.383 0.001 . 1 . . . . . 18 ALA HB3 . 52395 1 163 . 1 . 1 18 18 ALA CA C 13 52.403 0.021 . 1 . . . . . 18 ALA CA . 52395 1 164 . 1 . 1 18 18 ALA CB C 13 19.395 0.036 . 1 . . . . . 18 ALA CB . 52395 1 165 . 1 . 1 18 18 ALA N N 15 125.260 0.000 . 1 . . . . . 18 ALA N . 52395 1 166 . 1 . 1 19 19 GLY H H 1 8.261 0.001 . 1 . . . . . 19 GLY H . 52395 1 167 . 1 . 1 19 19 GLY HA2 H 1 4.112 0.004 . 2 . . . . . 19 GLY HA2 . 52395 1 168 . 1 . 1 19 19 GLY HA3 H 1 4.033 0.003 . 2 . . . . . 19 GLY HA3 . 52395 1 169 . 1 . 1 19 19 GLY CA C 13 44.493 0.002 . 1 . . . . . 19 GLY CA . 52395 1 170 . 1 . 1 19 19 GLY N N 15 108.375 0.000 . 1 . . . . . 19 GLY N . 52395 1 171 . 1 . 1 20 20 PRO HA H 1 4.359 0.001 . 1 . . . . . 20 PRO HA . 52395 1 172 . 1 . 1 20 20 PRO HB2 H 1 2.256 0.000 . 2 . . . . . 20 PRO HB2 . 52395 1 173 . 1 . 1 20 20 PRO HB3 H 1 1.952 0.000 . 2 . . . . . 20 PRO HB3 . 52395 1 174 . 1 . 1 20 20 PRO HG2 H 1 1.999 0.000 . 1 . . . . . 20 PRO HG2 . 52395 1 175 . 1 . 1 20 20 PRO HG3 H 1 1.999 0.000 . 1 . . . . . 20 PRO HG3 . 52395 1 176 . 1 . 1 20 20 PRO HD2 H 1 3.576 0.000 . 2 . . . . . 20 PRO HD2 . 52395 1 177 . 1 . 1 20 20 PRO HD3 H 1 3.634 0.000 . 2 . . . . . 20 PRO HD3 . 52395 1 178 . 1 . 1 20 20 PRO CA C 13 62.951 0.039 . 1 . . . . . 20 PRO CA . 52395 1 179 . 1 . 1 20 20 PRO CB C 13 32.330 0.001 . 1 . . . . . 20 PRO CB . 52395 1 180 . 1 . 1 20 20 PRO CG C 13 27.044 0.006 . 1 . . . . . 20 PRO CG . 52395 1 181 . 1 . 1 20 20 PRO CD C 13 49.710 0.010 . 1 . . . . . 20 PRO CD . 52395 1 182 . 1 . 1 21 21 NH2 HN1 H 1 7.106 0.002 . 1 . . . . . 21 NH3 H . 52395 1 183 . 1 . 1 21 21 NH2 HN2 H 1 7.775 0.002 . 1 . . . . . 21 NH3 H' . 52395 1 184 . 1 . 1 21 21 NH2 N N 15 107.913 0.001 . 1 . . . . . 21 NH3 N . 52395 1 stop_ save_