data_50399 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50399 _Entry.Title ; 1H, 13C, 15N chemical shifts for the PmScsC linker peptide in water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-21 _Entry.Accession_date 2020-07-21 _Entry.Last_release_date 2020-07-21 _Entry.Original_release_date 2020-07-21 _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 . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details ; The peptide corresponds to residues 38-50 of the Proteus mirabilis suppressor of copper sensitivity protein C (PmScsC), a protein disulphide isomerase. This peptide has been described as a 'shape-shifter' peptide. ; _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 Chloe Green . . . . 50399 2 Christina Redfield . . . 0000-0001-7297-7708 50399 3 Lorna Smith . . . . 50399 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Oxford' . 50399 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50399 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 50399 '15N chemical shifts' 13 50399 '1H chemical shifts' 85 50399 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-06-30 . original BMRB . 50399 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50400 'PmScsC linker peptide in 50% TFE' 50399 PDB 4XVW 'X-ray structure of PmScsC' 50399 PDB 5ID4 'X-ray structure of PmScsC' 50399 PDB 5IDR 'X-ray structure of PmScsC' 50399 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50399 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33926076 _Citation.DOI 10.3390/biom11050642 _Citation.Full_citation . _Citation.Title ; The 'Shape-Shifter' Peptide from the Disulphide Isomerase PmScsC Shows Context-Dependent Conformational Preferences. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full Biomolecules _Citation.Journal_volume 11 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2218-273X _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 642 _Citation.Page_last 642 _Citation.Year 2021 _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 Lorna Smith L. J. . . 50399 1 2 Chloe Green C. W. . . 50399 1 3 Christina Redfield C. . . . 50399 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR, shape-shifter peptide, PmScsC' 50399 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50399 _Assembly.ID 1 _Assembly.Name peptide _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 peptide 1 $entity_1 . . yes native no no . . . 50399 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Described as a shape-shifting peptide in the PmScsC protein.' 50399 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50399 _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 ; XKKADEQQAQFRQAX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'The peptide corresponds to residues 38 to 50 of PmScsC.' _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 15 _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 . 50399 1 2 38 LYS . 50399 1 3 39 LYS . 50399 1 4 40 ALA . 50399 1 5 41 ASP . 50399 1 6 42 GLU . 50399 1 7 43 GLN . 50399 1 8 44 GLN . 50399 1 9 45 ALA . 50399 1 10 46 GLN . 50399 1 11 47 PHE . 50399 1 12 48 ARG . 50399 1 13 49 GLN . 50399 1 14 50 ALA . 50399 1 15 . NH2 . 50399 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 50399 1 . LYS 2 2 50399 1 . LYS 3 3 50399 1 . ALA 4 4 50399 1 . ASP 5 5 50399 1 . GLU 6 6 50399 1 . GLN 7 7 50399 1 . GLN 8 8 50399 1 . ALA 9 9 50399 1 . GLN 10 10 50399 1 . PHE 11 11 50399 1 . ARG 12 12 50399 1 . GLN 13 13 50399 1 . ALA 14 14 50399 1 . NH2 15 15 50399 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 50399 _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 . 584 organism . 'Proteus mirabilis' 'Proteus mirabilis' . . Bacteria . Proteus mirabilis . . . . . . . . . . . . . 50399 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 50399 _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 purchased from Pepceuticals Ltd' 50399 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 50399 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 50399 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 50399 ACE CC=O SMILES_CANONICAL CACTVS 3.341 50399 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50399 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 50399 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 50399 ACE O=CC SMILES ACDLabs 10.04 50399 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 50399 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50399 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 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 50399 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 50399 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 50399 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 50399 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 50399 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 50399 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 50399 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 no N 1 . 50399 ACE 2 . SING C CH3 no N 2 . 50399 ACE 3 . SING C H no N 3 . 50399 ACE 4 . SING CH3 H1 no N 4 . 50399 ACE 5 . SING CH3 H2 no N 5 . 50399 ACE 6 . SING CH3 H3 no N 6 . 50399 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50399 _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 50399 NH2 N SMILES ACDLabs 10.04 50399 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50399 NH2 [NH2] SMILES CACTVS 3.341 50399 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50399 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50399 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50399 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 50399 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 . 50399 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50399 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50399 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 . 50399 NH2 2 . SING N HN2 no N 2 . 50399 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50399 _Sample.ID 1 _Sample.Name 'peptide in water' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7, 0.01M sodium phosphate, DSS' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM 0.1 . . . 50399 1 2 'sodium phosphate' 'natural abundance' . . . . . . 0.01 . . M . . . . 50399 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 50399 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 50399 1 pH 7 0.1 pH 50399 1 pressure 1 . atm 50399 1 temperature 288 0.5 K 50399 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50399 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50399 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50399 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50399 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50399 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50399 3 'data analysis' . 50399 3 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 50399 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz' _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50399 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '950 MHz' _NMR_spectrometer.Details 'room temperature probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50399 _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-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50399 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50399 1 3 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50399 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50399 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50399 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50399 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50399 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 50399 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'shift set 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0.0 internal direct 1 . . . . . 50399 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 50399 1 N 15 na 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 50399 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 50399 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'peptide in H2O' _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 2 '2D 1H-1H TOCSY' . . . 50399 1 3 '2D 1H-13C HMQC' . . . 50399 1 4 '2D 1H-15N HSQC' . . . 50399 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 3 $software_3 . . 50399 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 2 2 LYS H H 1 8.340 0.000 . 1 . . . . . 38 LYS H . 50399 1 2 . 1 . 1 2 2 LYS HA H 1 4.259 0.000 . 1 . . . . . 38 LYS HA . 50399 1 3 . 1 . 1 2 2 LYS HB2 H 1 1.771 0.000 . 2 . . . . . 38 LYS HB2 . 50399 1 4 . 1 . 1 2 2 LYS HB3 H 1 1.722 0.001 . 2 . . . . . 38 LYS HB3 . 50399 1 5 . 1 . 1 2 2 LYS HG2 H 1 1.428 0.002 . 1 . . . . . 38 LYS HG2 . 50399 1 6 . 1 . 1 2 2 LYS HG3 H 1 1.428 0.002 . 1 . . . . . 38 LYS HG3 . 50399 1 7 . 1 . 1 2 2 LYS HD2 H 1 1.664 0.000 . 1 . . . . . 38 LYS HD2 . 50399 1 8 . 1 . 1 2 2 LYS HD3 H 1 1.664 0.000 . 1 . . . . . 38 LYS HD3 . 50399 1 9 . 1 . 1 2 2 LYS HE2 H 1 2.993 0.004 . 1 . . . . . 38 LYS HE2 . 50399 1 10 . 1 . 1 2 2 LYS HE3 H 1 2.993 0.004 . 1 . . . . . 38 LYS HE3 . 50399 1 11 . 1 . 1 2 2 LYS CA C 13 56.394 0.001 . 1 . . . . . 38 LYS CA . 50399 1 12 . 1 . 1 2 2 LYS CB C 13 33.281 0.000 . 1 . . . . . 38 LYS CB . 50399 1 13 . 1 . 1 2 2 LYS CG C 13 24.760 0.000 . 1 . . . . . 38 LYS CG . 50399 1 14 . 1 . 1 2 2 LYS CD C 13 29.152 0.000 . 1 . . . . . 38 LYS CD . 50399 1 15 . 1 . 1 2 2 LYS CE C 13 42.108 0.000 . 1 . . . . . 38 LYS CE . 50399 1 16 . 1 . 1 2 2 LYS N N 15 127.352 0.000 . 1 . . . . . 38 LYS N . 50399 1 17 . 1 . 1 3 3 LYS H H 1 8.578 0.001 . 1 . . . . . 39 LYS H . 50399 1 18 . 1 . 1 3 3 LYS HA H 1 4.299 0.001 . 1 . . . . . 39 LYS HA . 50399 1 19 . 1 . 1 3 3 LYS HB2 H 1 1.844 0.001 . 2 . . . . . 39 LYS HB2 . 50399 1 20 . 1 . 1 3 3 LYS HB3 H 1 1.766 0.003 . 2 . . . . . 39 LYS HB3 . 50399 1 21 . 1 . 1 3 3 LYS HG2 H 1 1.460 0.000 . 1 . . . . . 39 LYS HG2 . 50399 1 22 . 1 . 1 3 3 LYS HG3 H 1 1.460 0.000 . 1 . . . . . 39 LYS HG3 . 50399 1 23 . 1 . 1 3 3 LYS HD2 H 1 1.684 0.002 . 1 . . . . . 39 LYS HD2 . 50399 1 24 . 1 . 1 3 3 LYS HD3 H 1 1.684 0.002 . 1 . . . . . 39 LYS HD3 . 50399 1 25 . 1 . 1 3 3 LYS HE2 H 1 2.996 0.000 . 2 . . . . . 39 LYS HE2 . 50399 1 26 . 1 . 1 3 3 LYS HE3 H 1 3.000 0.003 . 2 . . . . . 39 LYS HE3 . 50399 1 27 . 1 . 1 3 3 LYS CA C 13 56.294 0.007 . 1 . . . . . 39 LYS CA . 50399 1 28 . 1 . 1 3 3 LYS CB C 13 33.108 0.001 . 1 . . . . . 39 LYS CB . 50399 1 29 . 1 . 1 3 3 LYS CG C 13 24.747 0.003 . 1 . . . . . 39 LYS CG . 50399 1 30 . 1 . 1 3 3 LYS CD C 13 29.036 0.000 . 1 . . . . . 39 LYS CD . 50399 1 31 . 1 . 1 3 3 LYS CE C 13 42.108 0.000 . 1 . . . . . 39 LYS CE . 50399 1 32 . 1 . 1 3 3 LYS N N 15 124.146 0.000 . 1 . . . . . 39 LYS N . 50399 1 33 . 1 . 1 4 4 ALA H H 1 8.542 0.001 . 1 . . . . . 40 ALA H . 50399 1 34 . 1 . 1 4 4 ALA HA H 1 4.250 0.000 . 1 . . . . . 40 ALA HA . 50399 1 35 . 1 . 1 4 4 ALA HB1 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB1 . 50399 1 36 . 1 . 1 4 4 ALA HB2 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB2 . 50399 1 37 . 1 . 1 4 4 ALA HB3 H 1 1.390 0.001 . 1 . . . . . 40 ALA HB3 . 50399 1 38 . 1 . 1 4 4 ALA CA C 13 53.028 0.011 . 1 . . . . . 40 ALA CA . 50399 1 39 . 1 . 1 4 4 ALA CB C 13 18.996 0.000 . 1 . . . . . 40 ALA CB . 50399 1 40 . 1 . 1 4 4 ALA N N 15 125.736 0.000 . 1 . . . . . 40 ALA N . 50399 1 41 . 1 . 1 5 5 ASP H H 1 8.367 0.001 . 1 . . . . . 41 ASP H . 50399 1 42 . 1 . 1 5 5 ASP HA H 1 4.546 0.001 . 1 . . . . . 41 ASP HA . 50399 1 43 . 1 . 1 5 5 ASP HB2 H 1 2.693 0.004 . 2 . . . . . 41 ASP HB2 . 50399 1 44 . 1 . 1 5 5 ASP HB3 H 1 2.642 0.002 . 2 . . . . . 41 ASP HB3 . 50399 1 45 . 1 . 1 5 5 ASP CA C 13 54.598 0.019 . 1 . . . . . 41 ASP CA . 50399 1 46 . 1 . 1 5 5 ASP CB C 13 40.910 0.007 . 1 . . . . . 41 ASP CB . 50399 1 47 . 1 . 1 5 5 ASP N N 15 119.342 0.000 . 1 . . . . . 41 ASP N . 50399 1 48 . 1 . 1 6 6 GLU H H 1 8.346 0.001 . 1 . . . . . 42 GLU H . 50399 1 49 . 1 . 1 6 6 GLU HA H 1 4.227 0.001 . 1 . . . . . 42 GLU HA . 50399 1 50 . 1 . 1 6 6 GLU HB2 H 1 2.067 0.001 . 2 . . . . . 42 GLU HB2 . 50399 1 51 . 1 . 1 6 6 GLU HB3 H 1 1.979 0.002 . 2 . . . . . 42 GLU HB3 . 50399 1 52 . 1 . 1 6 6 GLU HG2 H 1 2.297 0.001 . 2 . . . . . 42 GLU HG2 . 50399 1 53 . 1 . 1 6 6 GLU HG3 H 1 2.243 0.001 . 2 . . . . . 42 GLU HG3 . 50399 1 54 . 1 . 1 6 6 GLU CA C 13 57.116 0.017 . 1 . . . . . 42 GLU CA . 50399 1 55 . 1 . 1 6 6 GLU CB C 13 30.179 0.008 . 1 . . . . . 42 GLU CB . 50399 1 56 . 1 . 1 6 6 GLU CG C 13 36.384 0.012 . 1 . . . . . 42 GLU CG . 50399 1 57 . 1 . 1 6 6 GLU N N 15 121.507 0.000 . 1 . . . . . 42 GLU N . 50399 1 58 . 1 . 1 7 7 GLN H H 1 8.440 0.001 . 1 . . . . . 43 GLN H . 50399 1 59 . 1 . 1 7 7 GLN HA H 1 4.263 0.000 . 1 . . . . . 43 GLN HA . 50399 1 60 . 1 . 1 7 7 GLN HB2 H 1 2.119 0.011 . 2 . . . . . 43 GLN HB2 . 50399 1 61 . 1 . 1 7 7 GLN HB3 H 1 2.029 0.001 . 2 . . . . . 43 GLN HB3 . 50399 1 62 . 1 . 1 7 7 GLN HG2 H 1 2.376 0.000 . 1 . . . . . 43 GLN HG2 . 50399 1 63 . 1 . 1 7 7 GLN HG3 H 1 2.376 0.000 . 1 . . . . . 43 GLN HG3 . 50399 1 64 . 1 . 1 7 7 GLN CA C 13 56.470 0.002 . 1 . . . . . 43 GLN CA . 50399 1 65 . 1 . 1 7 7 GLN CB C 13 29.318 0.000 . 1 . . . . . 43 GLN CB . 50399 1 66 . 1 . 1 7 7 GLN CG C 13 34.010 0.000 . 1 . . . . . 43 GLN CG . 50399 1 67 . 1 . 1 7 7 GLN N N 15 120.797 0.000 . 1 . . . . . 43 GLN N . 50399 1 68 . 1 . 1 8 8 GLN H H 1 8.385 0.000 . 1 . . . . . 44 GLN H . 50399 1 69 . 1 . 1 8 8 GLN HA H 1 4.265 0.001 . 1 . . . . . 44 GLN HA . 50399 1 70 . 1 . 1 8 8 GLN HB2 H 1 2.144 0.000 . 2 . . . . . 44 GLN HB2 . 50399 1 71 . 1 . 1 8 8 GLN HB3 H 1 2.018 0.002 . 2 . . . . . 44 GLN HB3 . 50399 1 72 . 1 . 1 8 8 GLN HG2 H 1 2.405 0.002 . 1 . . . . . 44 GLN HG2 . 50399 1 73 . 1 . 1 8 8 GLN HG3 H 1 2.405 0.002 . 1 . . . . . 44 GLN HG3 . 50399 1 74 . 1 . 1 8 8 GLN CA C 13 56.262 0.002 . 1 . . . . . 44 GLN CA . 50399 1 75 . 1 . 1 8 8 GLN CB C 13 29.228 0.006 . 1 . . . . . 44 GLN CB . 50399 1 76 . 1 . 1 8 8 GLN CG C 13 33.816 0.000 . 1 . . . . . 44 GLN CG . 50399 1 77 . 1 . 1 8 8 GLN N N 15 120.855 0.000 . 1 . . . . . 44 GLN N . 50399 1 78 . 1 . 1 9 9 ALA H H 1 8.360 0.000 . 1 . . . . . 45 ALA H . 50399 1 79 . 1 . 1 9 9 ALA HA H 1 4.201 0.000 . 1 . . . . . 45 ALA HA . 50399 1 80 . 1 . 1 9 9 ALA HB1 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB1 . 50399 1 81 . 1 . 1 9 9 ALA HB2 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB2 . 50399 1 82 . 1 . 1 9 9 ALA HB3 H 1 1.380 0.001 . 1 . . . . . 45 ALA HB3 . 50399 1 83 . 1 . 1 9 9 ALA CA C 13 53.262 0.024 . 1 . . . . . 45 ALA CA . 50399 1 84 . 1 . 1 9 9 ALA CB C 13 18.927 0.000 . 1 . . . . . 45 ALA CB . 50399 1 85 . 1 . 1 9 9 ALA N N 15 124.828 0.000 . 1 . . . . . 45 ALA N . 50399 1 86 . 1 . 1 10 10 GLN H H 1 8.330 0.000 . 1 . . . . . 46 GLN H . 50399 1 87 . 1 . 1 10 10 GLN HA H 1 4.197 0.002 . 1 . . . . . 46 GLN HA . 50399 1 88 . 1 . 1 10 10 GLN HB2 H 1 1.927 0.000 . 1 . . . . . 46 GLN HB2 . 50399 1 89 . 1 . 1 10 10 GLN HB3 H 1 1.927 0.000 . 1 . . . . . 46 GLN HB3 . 50399 1 90 . 1 . 1 10 10 GLN HG2 H 1 2.224 0.002 . 2 . . . . . 46 GLN HG2 . 50399 1 91 . 1 . 1 10 10 GLN HG3 H 1 2.173 0.000 . 2 . . . . . 46 GLN HG3 . 50399 1 92 . 1 . 1 10 10 GLN CA C 13 56.335 0.023 . 1 . . . . . 46 GLN CA . 50399 1 93 . 1 . 1 10 10 GLN CB C 13 29.138 0.008 . 1 . . . . . 46 GLN CB . 50399 1 94 . 1 . 1 10 10 GLN CG C 13 33.596 0.000 . 1 . . . . . 46 GLN CG . 50399 1 95 . 1 . 1 10 10 GLN N N 15 118.649 0.000 . 1 . . . . . 46 GLN N . 50399 1 96 . 1 . 1 11 11 PHE H H 1 8.177 0.001 . 1 . . . . . 47 PHE H . 50399 1 97 . 1 . 1 11 11 PHE HA H 1 4.608 0.000 . 1 . . . . . 47 PHE HA . 50399 1 98 . 1 . 1 11 11 PHE HB2 H 1 3.155 0.003 . 2 . . . . . 47 PHE HB2 . 50399 1 99 . 1 . 1 11 11 PHE HB3 H 1 3.052 0.004 . 2 . . . . . 47 PHE HB3 . 50399 1 100 . 1 . 1 11 11 PHE HD1 H 1 7.247 0.000 . 1 . . . . . 47 PHE HD1 . 50399 1 101 . 1 . 1 11 11 PHE HD2 H 1 7.247 0.000 . 1 . . . . . 47 PHE HD2 . 50399 1 102 . 1 . 1 11 11 PHE HE1 H 1 7.332 0.000 . 1 . . . . . 47 PHE HE1 . 50399 1 103 . 1 . 1 11 11 PHE HE2 H 1 7.332 0.000 . 1 . . . . . 47 PHE HE2 . 50399 1 104 . 1 . 1 11 11 PHE CA C 13 57.910 0.004 . 1 . . . . . 47 PHE CA . 50399 1 105 . 1 . 1 11 11 PHE CB C 13 39.369 0.001 . 1 . . . . . 47 PHE CB . 50399 1 106 . 1 . 1 11 11 PHE N N 15 120.881 0.000 . 1 . . . . . 47 PHE N . 50399 1 107 . 1 . 1 12 12 ARG H H 1 8.127 0.001 . 1 . . . . . 48 ARG H . 50399 1 108 . 1 . 1 12 12 ARG HA H 1 4.265 0.001 . 1 . . . . . 48 ARG HA . 50399 1 109 . 1 . 1 12 12 ARG HB2 H 1 1.791 0.000 . 2 . . . . . 48 ARG HB2 . 50399 1 110 . 1 . 1 12 12 ARG HB3 H 1 1.714 0.002 . 2 . . . . . 48 ARG HB3 . 50399 1 111 . 1 . 1 12 12 ARG HG2 H 1 1.565 0.001 . 1 . . . . . 48 ARG HG2 . 50399 1 112 . 1 . 1 12 12 ARG HG3 H 1 1.565 0.001 . 1 . . . . . 48 ARG HG3 . 50399 1 113 . 1 . 1 12 12 ARG HD2 H 1 3.160 0.002 . 2 . . . . . 48 ARG HD2 . 50399 1 114 . 1 . 1 12 12 ARG HD3 H 1 3.200 0.000 . 2 . . . . . 48 ARG HD3 . 50399 1 115 . 1 . 1 12 12 ARG CA C 13 56.050 0.001 . 1 . . . . . 48 ARG CA . 50399 1 116 . 1 . 1 12 12 ARG CB C 13 30.927 0.012 . 1 . . . . . 48 ARG CB . 50399 1 117 . 1 . 1 12 12 ARG CG C 13 27.124 0.000 . 1 . . . . . 48 ARG CG . 50399 1 118 . 1 . 1 12 12 ARG CD C 13 43.377 0.000 . 1 . . . . . 48 ARG CD . 50399 1 119 . 1 . 1 12 12 ARG N N 15 122.980 0.000 . 1 . . . . . 48 ARG N . 50399 1 120 . 1 . 1 13 13 GLN H H 1 8.402 0.000 . 1 . . . . . 49 GLN H . 50399 1 121 . 1 . 1 13 13 GLN HA H 1 4.248 0.000 . 1 . . . . . 49 GLN HA . 50399 1 122 . 1 . 1 13 13 GLN HB2 H 1 2.110 0.007 . 2 . . . . . 49 GLN HB2 . 50399 1 123 . 1 . 1 13 13 GLN HB3 H 1 2.000 0.001 . 2 . . . . . 49 GLN HB3 . 50399 1 124 . 1 . 1 13 13 GLN HG2 H 1 2.394 0.003 . 1 . . . . . 49 GLN HG2 . 50399 1 125 . 1 . 1 13 13 GLN HG3 H 1 2.394 0.003 . 1 . . . . . 49 GLN HG3 . 50399 1 126 . 1 . 1 13 13 GLN CA C 13 55.849 0.022 . 1 . . . . . 49 GLN CA . 50399 1 127 . 1 . 1 13 13 GLN CB C 13 29.522 0.000 . 1 . . . . . 49 GLN CB . 50399 1 128 . 1 . 1 13 13 GLN CG C 13 33.704 0.000 . 1 . . . . . 49 GLN CG . 50399 1 129 . 1 . 1 13 13 GLN N N 15 122.037 0.000 . 1 . . . . . 49 GLN N . 50399 1 130 . 1 . 1 14 14 ALA H H 1 8.427 0.000 . 1 . . . . . 50 ALA H . 50399 1 131 . 1 . 1 14 14 ALA HA H 1 4.254 0.000 . 1 . . . . . 50 ALA HA . 50399 1 132 . 1 . 1 14 14 ALA HB1 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB1 . 50399 1 133 . 1 . 1 14 14 ALA HB2 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB2 . 50399 1 134 . 1 . 1 14 14 ALA HB3 H 1 1.405 0.000 . 1 . . . . . 50 ALA HB3 . 50399 1 135 . 1 . 1 14 14 ALA CA C 13 52.454 0.001 . 1 . . . . . 50 ALA CA . 50399 1 136 . 1 . 1 14 14 ALA CB C 13 19.438 0.023 . 1 . . . . . 50 ALA CB . 50399 1 137 . 1 . 1 14 14 ALA N N 15 126.376 0.000 . 1 . . . . . 50 ALA N . 50399 1 stop_ save_