data_50709 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50709 _Entry.Title ; RGG Mini ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-15 _Entry.Accession_date 2021-01-15 _Entry.Last_release_date 2021-01-17 _Entry.Original_release_date 2021-01-17 _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 . _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 Miguel Mompean . . . 0000-0002-5608-3648 50709 2 Douglas Laurents . . . 0000-0001-7880-5413 50709 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Spanish National Research Council' . 50709 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50709 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 50709 '15N chemical shifts' 1 50709 '1H chemical shifts' 145 50709 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 . . 2021-11-14 . original BMRB . 50709 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50710 'RGG FUS' 50709 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50709 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33934561 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Do polyproline II helix associations modulate biomolecular condensates? ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Open Bio' _Citation.Journal_name_full 'FEBS open bio' _Citation.Journal_volume 11 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-5463 _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 2390 _Citation.Page_last 2399 _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 Miguel Mompean . . . . 50709 1 2 Javier Oroz . . . . 50709 1 3 Douglas Laurents . V. . . 50709 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Polyproline II helices, Fused in Sarcoma, Cation - Pi Interactions' 50709 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50709 _Assembly.ID 1 _Assembly.Name 'RGG mini' _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 'RGG mini' 1 $entity_1 . . yes native no no . . . 50709 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50709 _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 ; XRGGYGGRGGWGGRGGYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The peptide is N-acetylated and C-amidated.' _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 18 _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 0 ACE . 50709 1 2 1 ARG . 50709 1 3 2 GLY . 50709 1 4 3 GLY . 50709 1 5 4 TYR . 50709 1 6 5 GLY . 50709 1 7 6 GLY . 50709 1 8 7 ARG . 50709 1 9 8 GLY . 50709 1 10 9 GLY . 50709 1 11 10 TRP . 50709 1 12 11 GLY . 50709 1 13 12 GLY . 50709 1 14 13 ARG . 50709 1 15 14 GLY . 50709 1 16 15 GLY . 50709 1 17 16 TYR . 50709 1 18 17 NH2 . 50709 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 50709 1 . ARG 2 2 50709 1 . GLY 3 3 50709 1 . GLY 4 4 50709 1 . TYR 5 5 50709 1 . GLY 6 6 50709 1 . GLY 7 7 50709 1 . ARG 8 8 50709 1 . GLY 9 9 50709 1 . GLY 10 10 50709 1 . TRP 11 11 50709 1 . GLY 12 12 50709 1 . GLY 13 13 50709 1 . ARG 14 14 50709 1 . GLY 15 15 50709 1 . GLY 16 16 50709 1 . TYR 17 17 50709 1 . NH2 18 18 50709 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 50709 _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 . . . . . . . . . . . . 'RGG mini is a synthetic peptide that this related (but not identical to) a segment from Human FUS protein.' 50709 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 50709 _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' . . . . . . . . . . . . . . . . 50709 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 50709 _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 50709 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 50709 ACE CC=O SMILES_CANONICAL CACTVS 3.341 50709 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50709 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 50709 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 50709 ACE O=CC SMILES ACDLabs 10.04 50709 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 50709 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50709 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 . 50709 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 50709 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 50709 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 50709 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 50709 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 50709 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 50709 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 . 50709 ACE 2 . SING C CH3 N N 2 . 50709 ACE 3 . SING C H N N 3 . 50709 ACE 4 . SING CH3 H1 N N 4 . 50709 ACE 5 . SING CH3 H2 N N 5 . 50709 ACE 6 . SING CH3 H3 N N 6 . 50709 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50709 _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 50709 NH2 N SMILES ACDLabs 10.04 50709 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50709 NH2 [NH2] SMILES CACTVS 3.341 50709 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50709 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50709 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50709 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 50709 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 . 50709 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50709 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50709 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 . 50709 NH2 2 . SING N HN2 N N 2 . 50709 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50709 _Sample.ID 1 _Sample.Name 'RGG mini' _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 'RGG mini' 'natural abundance' . . 1 $entity_1 . . 6.1 . . mM 0.2 . . . 50709 1 2 DSS 'natural abundance' . . . . . . 0.05 . . mM 0.005 . . . 50709 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 50709 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH 3' _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' 10 1 mM 50709 1 pH 2.7 0.05 pH 50709 1 pressure 0.92 0.01 atm 50709 1 temperature 278.2 0.1 K 50709 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50709 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'pH 10' _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' 10 1 mM 50709 2 pH 9.95 0.05 pH 50709 2 pressure 0.92 0.01 atm 50709 2 temperature 278.2 0.1 K 50709 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50709 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50709 1 processing . 50709 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50709 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50709 2 'peak picking' . 50709 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50709 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 50709 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 50709 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Sancho _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 50709 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Quixote _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50709 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50709 1 8 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 9 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 10 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50709 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 50709 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical shift reference set' _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 protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50709 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50709 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50709 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 50709 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RGGmini_pH3 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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-13C HSQC aliphatic' . . . 50709 1 3 '2D 1H-1H COSY' . . . 50709 1 4 '2D 1H-1H TOCSY' . . . 50709 1 5 '2D 1H-1H NOESY' . . . 50709 1 6 '2D 1H-13C HSQC aromatic' . . . 50709 1 7 '2D 1H-15N HSQC' . . . 50709 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 2 $software_2 . . 50709 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 ARG HA H 1 4.08 0.01 . 1 . . . . . 1 ARG HA . 50709 1 2 . 1 . 1 2 2 ARG HB2 H 1 1.92 0.01 . 1 . . . . . 1 ARG HB2 . 50709 1 3 . 1 . 1 2 2 ARG HB3 H 1 1.93 0.01 . 1 . . . . . 1 ARG HB3 . 50709 1 4 . 1 . 1 2 2 ARG HG2 H 1 1.66 0.01 . 1 . . . . . 1 ARG HG2 . 50709 1 5 . 1 . 1 2 2 ARG HG3 H 1 1.66 0.01 . 1 . . . . . 1 ARG HG3 . 50709 1 6 . 1 . 1 2 2 ARG HD2 H 1 3.19 0.01 . 1 . . . . . 1 ARG HD2 . 50709 1 7 . 1 . 1 2 2 ARG HD3 H 1 3.19 0.01 . 1 . . . . . 1 ARG HD3 . 50709 1 8 . 1 . 1 2 2 ARG HE H 1 7.22 0.01 . 1 . . . . . 1 ARG HE . 50709 1 9 . 1 . 1 2 2 ARG CA C 13 58.25 0.1 . 1 . . . . . 1 ARG CA . 50709 1 10 . 1 . 1 2 2 ARG CB C 13 30.95 0.1 . 1 . . . . . 1 ARG CB . 50709 1 11 . 1 . 1 2 2 ARG CG C 13 27.0 0.1 . 1 . . . . . 1 ARG CG . 50709 1 12 . 1 . 1 2 2 ARG CD C 13 43.1 0.1 . 1 . . . . . 1 ARG CD . 50709 1 13 . 1 . 1 3 3 GLY H H 1 8.90 0.01 . 1 . . . . . 2 GLY H . 50709 1 14 . 1 . 1 3 3 GLY HA2 H 1 4.01 0.01 . 1 . . . . . 2 GLY HA2 . 50709 1 15 . 1 . 1 3 3 GLY HA3 H 1 4.01 0.01 . 1 . . . . . 2 GLY HA3 . 50709 1 16 . 1 . 1 3 3 GLY CA C 13 45.1 0.2 . 1 . . . . . 2 GLY CA . 50709 1 17 . 1 . 1 4 4 GLY H H 1 8.44 0.01 . 1 . . . . . 3 GLY H . 50709 1 18 . 1 . 1 4 4 GLY HA2 H 1 3.87 0.01 . 1 . . . . . 3 GLY HA2 . 50709 1 19 . 1 . 1 4 4 GLY HA3 H 1 3.87 0.01 . 1 . . . . . 3 GLY HA3 . 50709 1 20 . 1 . 1 4 4 GLY CA C 13 45.1 0.2 . 1 . . . . . 3 GLY CA . 50709 1 21 . 1 . 1 5 5 TYR H H 1 8.39 0.01 . 1 . . . . . 4 TYR H . 50709 1 22 . 1 . 1 5 5 TYR HA H 1 4.51 0.01 . 1 . . . . . 4 TYR HA . 50709 1 23 . 1 . 1 5 5 TYR HB2 H 1 3.01 0.01 . 2 . . . . . 4 TYR HB2 . 50709 1 24 . 1 . 1 5 5 TYR HB3 H 1 2.91 0.01 . 2 . . . . . 4 TYR HB3 . 50709 1 25 . 1 . 1 5 5 TYR HD1 H 1 7.07 0.01 . 3 . . . . . 4 TYR HD1 . 50709 1 26 . 1 . 1 5 5 TYR HD2 H 1 7.07 0.01 . 3 . . . . . 4 TYR HD2 . 50709 1 27 . 1 . 1 5 5 TYR HE1 H 1 6.79 0.01 . 3 . . . . . 4 TYR HE1 . 50709 1 28 . 1 . 1 5 5 TYR HE2 H 1 6.79 0.01 . 3 . . . . . 4 TYR HE2 . 50709 1 29 . 1 . 1 5 5 TYR CA C 13 58.37 0.1 . 1 . . . . . 4 TYR CA . 50709 1 30 . 1 . 1 5 5 TYR CB C 13 38.46 0.1 . 1 . . . . . 4 TYR CB . 50709 1 31 . 1 . 1 5 5 TYR CD1 C 13 133.0 0.1 . 3 . . . . . 4 TYR CD1 . 50709 1 32 . 1 . 1 5 5 TYR CD2 C 13 133.0 0.1 . 3 . . . . . 4 TYR CD2 . 50709 1 33 . 1 . 1 5 5 TYR CE1 C 13 117.9 0.1 . 3 . . . . . 4 TYR CE1 . 50709 1 34 . 1 . 1 5 5 TYR CE2 C 13 117.9 0.1 . 3 . . . . . 4 TYR CE2 . 50709 1 35 . 1 . 1 6 6 GLY H H 1 8.60 0.01 . 1 . . . . . 5 GLY H . 50709 1 36 . 1 . 1 6 6 GLY HA2 H 1 3.82 0.01 . 1 . . . . . 5 GLY HA2 . 50709 1 37 . 1 . 1 6 6 GLY HA3 H 1 3.82 0.01 . 1 . . . . . 5 GLY HA3 . 50709 1 38 . 1 . 1 6 6 GLY CA C 13 45.1 0.1 . 1 . . . . . 5 GLY CA . 50709 1 39 . 1 . 1 7 7 GLY H H 1 7.89 0.01 . 1 . . . . . 6 GLY H . 50709 1 40 . 1 . 1 7 7 GLY HA2 H 1 3.89 0.01 . 1 . . . . . 6 GLY HA2 . 50709 1 41 . 1 . 1 7 7 GLY HA3 H 1 3.89 0.01 . 1 . . . . . 6 GLY HA3 . 50709 1 42 . 1 . 1 7 7 GLY CA C 13 45.1 0.1 . 1 . . . . . 6 GLY CA . 50709 1 43 . 1 . 1 8 8 ARG H H 1 8.42 0.01 . 1 . . . . . 7 ARG H . 50709 1 44 . 1 . 1 8 8 ARG HA H 1 4.28 0.01 . 1 . . . . . 7 ARG HA . 50709 1 45 . 1 . 1 8 8 ARG HB2 H 1 1.87 0.01 . 2 . . . . . 7 ARG HB2 . 50709 1 46 . 1 . 1 8 8 ARG HB3 H 1 1.74 0.01 . 2 . . . . . 7 ARG HB3 . 50709 1 47 . 1 . 1 8 8 ARG HG2 H 1 1.62 0.01 . 2 . . . . . 7 ARG HG2 . 50709 1 48 . 1 . 1 8 8 ARG HG3 H 1 1.56 0.01 . 2 . . . . . 7 ARG HG3 . 50709 1 49 . 1 . 1 8 8 ARG HD2 H 1 3.19 0.01 . 1 . . . . . 7 ARG HD2 . 50709 1 50 . 1 . 1 8 8 ARG HD3 H 1 3.19 0.01 . 1 . . . . . 7 ARG HD3 . 50709 1 51 . 1 . 1 8 8 ARG HE H 1 7.19 0.01 . 1 . . . . . 7 ARG HE . 50709 1 52 . 1 . 1 8 8 ARG CA C 13 56.3 0.1 . 1 . . . . . 7 ARG CA . 50709 1 53 . 1 . 1 8 8 ARG CB C 13 30.4 0.1 . 1 . . . . . 7 ARG CB . 50709 1 54 . 1 . 1 8 8 ARG CG C 13 27.0 0.1 . 1 . . . . . 7 ARG CG . 50709 1 55 . 1 . 1 8 8 ARG CD C 13 43.1 0.1 . 1 . . . . . 7 ARG CD . 50709 1 56 . 1 . 1 9 9 GLY H H 1 8.62 0.01 . 1 . . . . . 8 GLY H . 50709 1 57 . 1 . 1 9 9 GLY HA2 H 1 3.91 0.01 . 1 . . . . . 8 GLY HA2 . 50709 1 58 . 1 . 1 9 9 GLY HA3 H 1 3.91 0.01 . 1 . . . . . 8 GLY HA3 . 50709 1 59 . 1 . 1 9 9 GLY CA C 13 45.1 0.2 . 1 . . . . . 8 GLY CA . 50709 1 60 . 1 . 1 10 10 GLY H H 1 8.25 0.01 . 1 . . . . . 9 GLY H . 50709 1 61 . 1 . 1 10 10 GLY HA2 H 1 3.87 0.01 . 1 . . . . . 9 GLY HA2 . 50709 1 62 . 1 . 1 10 10 GLY HA3 H 1 3.87 0.01 . 1 . . . . . 9 GLY HA3 . 50709 1 63 . 1 . 1 10 10 GLY CA C 13 45.1 0.2 . 1 . . . . . 9 GLY CA . 50709 1 64 . 1 . 1 11 11 TRP H H 1 8.28 0.01 . 1 . . . . . 10 TRP H . 50709 1 65 . 1 . 1 11 11 TRP HA H 1 4.64 0.01 . 1 . . . . . 10 TRP HA . 50709 1 66 . 1 . 1 11 11 TRP HB2 H 1 3.29 0.01 . . . . . . . 10 TRP HB2 . 50709 1 67 . 1 . 1 11 11 TRP HB3 H 1 3.21 0.01 . . . . . . . 10 TRP HB3 . 50709 1 68 . 1 . 1 11 11 TRP HD1 H 1 7.21 0.01 . 1 . . . . . 10 TRP HD1 . 50709 1 69 . 1 . 1 11 11 TRP HE1 H 1 10.17 0.01 . 1 . . . . . 10 TRP HE1 . 50709 1 70 . 1 . 1 11 11 TRP HE3 H 1 7.58 0.01 . 1 . . . . . 10 TRP HE3 . 50709 1 71 . 1 . 1 11 11 TRP HZ2 H 1 7.45 0.01 . 1 . . . . . 10 TRP HZ2 . 50709 1 72 . 1 . 1 11 11 TRP HZ3 H 1 7.13 0.01 . 1 . . . . . 10 TRP HZ3 . 50709 1 73 . 1 . 1 11 11 TRP HH2 H 1 7.22 0.01 . 1 . . . . . 10 TRP HH2 . 50709 1 74 . 1 . 1 11 11 TRP CA C 13 57.5 0.1 . 1 . . . . . 10 TRP CA . 50709 1 75 . 1 . 1 11 11 TRP CB C 13 29.3 0.1 . 1 . . . . . 10 TRP CB . 50709 1 76 . 1 . 1 11 11 TRP CD1 C 13 126.8 0.1 . 1 . . . . . 10 TRP CD1 . 50709 1 77 . 1 . 1 11 11 TRP CE3 C 13 120.7 0.1 . 1 . . . . . 10 TRP CE3 . 50709 1 78 . 1 . 1 11 11 TRP CZ2 C 13 114.4 0.1 . 1 . . . . . 10 TRP CZ2 . 50709 1 79 . 1 . 1 11 11 TRP CZ3 C 13 121.9 0.1 . 1 . . . . . 10 TRP CZ3 . 50709 1 80 . 1 . 1 11 11 TRP CH2 C 13 124.5 0.1 . 1 . . . . . 10 TRP CH2 . 50709 1 81 . 1 . 1 11 11 TRP NE1 N 15 129.5 0.2 . 1 . . . . . 10 TRP NE1 . 50709 1 82 . 1 . 1 12 12 GLY H H 1 8.56 0.01 . 1 . . . . . 11 GLY H . 50709 1 83 . 1 . 1 12 12 GLY HA2 H 1 3.79 0.01 . 1 . . . . . 11 GLY HA2 . 50709 1 84 . 1 . 1 12 12 GLY HA3 H 1 3.79 0.01 . 1 . . . . . 11 GLY HA3 . 50709 1 85 . 1 . 1 12 12 GLY CA C 13 45.1 0.2 . 1 . . . . . 11 GLY CA . 50709 1 86 . 1 . 1 13 13 GLY H H 1 8.24 0.01 . 1 . . . . . 12 GLY H . 50709 1 87 . 1 . 1 13 13 GLY HA2 H 1 3.81 0.01 . 1 . . . . . 12 GLY HA2 . 50709 1 88 . 1 . 1 13 13 GLY HA3 H 1 3.81 0.01 . 1 . . . . . 12 GLY HA3 . 50709 1 89 . 1 . 1 13 13 GLY CA C 13 45.1 0.1 . 1 . . . . . 12 GLY CA . 50709 1 90 . 1 . 1 14 14 ARG H H 1 8.29 0.01 . 1 . . . . . 13 ARG H . 50709 1 91 . 1 . 1 14 14 ARG HA H 1 4.33 0.01 . 1 . . . . . 13 ARG HA . 50709 1 92 . 1 . 1 14 14 ARG HB2 H 1 1.90 0.01 . 2 . . . . . 13 ARG HB2 . 50709 1 93 . 1 . 1 14 14 ARG HB3 H 1 1.77 0.01 . 2 . . . . . 13 ARG HB3 . 50709 1 94 . 1 . 1 14 14 ARG HG2 H 1 1.61 0.01 . 1 . . . . . 13 ARG HG2 . 50709 1 95 . 1 . 1 14 14 ARG HG3 H 1 1.61 0.01 . 1 . . . . . 13 ARG HG3 . 50709 1 96 . 1 . 1 14 14 ARG HD2 H 1 3.19 0.01 . 1 . . . . . 13 ARG HD2 . 50709 1 97 . 1 . 1 14 14 ARG HD3 H 1 3.19 0.01 . 1 . . . . . 13 ARG HD3 . 50709 1 98 . 1 . 1 14 14 ARG HE H 1 7.19 0.01 . 1 . . . . . 13 ARG HE . 50709 1 99 . 1 . 1 14 14 ARG CA C 13 56.1 0.1 . 1 . . . . . 13 ARG CA . 50709 1 100 . 1 . 1 14 14 ARG CB C 13 30.6 0.1 . 1 . . . . . 13 ARG CB . 50709 1 101 . 1 . 1 14 14 ARG CG C 13 27.0 0.1 . 1 . . . . . 13 ARG CG . 50709 1 102 . 1 . 1 14 14 ARG CD C 13 43.1 0.1 . 1 . . . . . 13 ARG CD . 50709 1 103 . 1 . 1 15 15 GLY H H 1 8.61 0.01 . 1 . . . . . 14 GLY H . 50709 1 104 . 1 . 1 15 15 GLY HA2 H 1 3.91 0.01 . 1 . . . . . 14 GLY HA2 . 50709 1 105 . 1 . 1 15 15 GLY HA3 H 1 3.91 0.01 . 1 . . . . . 14 GLY HA3 . 50709 1 106 . 1 . 1 15 15 GLY CA C 13 45.1 0.2 . 1 . . . . . 14 GLY CA . 50709 1 107 . 1 . 1 16 16 GLY H H 1 7.88 0.01 . 1 . . . . . 15 GLY H . 50709 1 108 . 1 . 1 16 16 GLY HA2 H 1 3.80 0.01 . 2 . . . . . 15 GLY HA2 . 50709 1 109 . 1 . 1 16 16 GLY HA3 H 1 3.80 0.01 . 2 . . . . . 15 GLY HA3 . 50709 1 110 . 1 . 1 16 16 GLY CA C 13 45.1 0.1 . 1 . . . . . 15 GLY CA . 50709 1 111 . 1 . 1 17 17 TYR H H 1 7.94 0.01 . 1 . . . . . 16 TYR H . 50709 1 112 . 1 . 1 17 17 TYR HA H 1 4.45 0.01 . 1 . . . . . 16 TYR HA . 50709 1 113 . 1 . 1 17 17 TYR HB2 H 1 3.06 0.01 . 2 . . . . . 16 TYR HB2 . 50709 1 114 . 1 . 1 17 17 TYR HB3 H 1 2.87 0.01 . 2 . . . . . 16 TYR HB3 . 50709 1 115 . 1 . 1 17 17 TYR HD1 H 1 7.07 0.01 . 3 . . . . . 16 TYR HD1 . 50709 1 116 . 1 . 1 17 17 TYR HD2 H 1 7.07 0.01 . 3 . . . . . 16 TYR HD2 . 50709 1 117 . 1 . 1 17 17 TYR HE1 H 1 6.79 0.01 . 3 . . . . . 16 TYR HE1 . 50709 1 118 . 1 . 1 17 17 TYR HE2 H 1 6.79 0.01 . 3 . . . . . 16 TYR HE2 . 50709 1 119 . 1 . 1 17 17 TYR CA C 13 59.2 0.1 . 1 . . . . . 16 TYR CA . 50709 1 120 . 1 . 1 17 17 TYR CB C 13 39.2 0.1 . 1 . . . . . 16 TYR CB . 50709 1 121 . 1 . 1 17 17 TYR CD1 C 13 133.0 0.1 . 3 . . . . . 16 TYR CD1 . 50709 1 122 . 1 . 1 17 17 TYR CD2 C 13 133.0 0.1 . 3 . . . . . 16 TYR CD2 . 50709 1 123 . 1 . 1 17 17 TYR CE1 C 13 117.9 0.1 . 3 . . . . . 16 TYR CE1 . 50709 1 124 . 1 . 1 17 17 TYR CE2 C 13 117.9 0.1 . 3 . . . . . 16 TYR CE2 . 50709 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50709 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'RGGmini_pH 10' _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 9 '2D 1H-13C HSQC aliphatic' . . . 50709 2 10 '2D 1H-1H COSY' . . . 50709 2 11 '2D 1H-1H TOCSY' . . . 50709 2 12 '2D 1H-1H NOESY' . . . 50709 2 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 2 $software_2 . . 50709 2 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 ARG HA H 1 4.08 0.01 . 1 . . . . . 1 ARG HA . 50709 2 2 . 1 . 1 2 2 ARG HB2 H 1 1.89 0.01 . 2 . . . . . 1 ARG HB2 . 50709 2 3 . 1 . 1 2 2 ARG HB3 H 1 1.75 0.01 . 2 . . . . . 1 ARG HB3 . 50709 2 4 . 1 . 1 2 2 ARG HG2 H 1 1.60 0.01 . 1 . . . . . 1 ARG HG2 . 50709 2 5 . 1 . 1 2 2 ARG HG3 H 1 1.60 0.01 . 1 . . . . . 1 ARG HG3 . 50709 2 6 . 1 . 1 2 2 ARG HD2 H 1 3.11 0.01 . 1 . . . . . 1 ARG HD2 . 50709 2 7 . 1 . 1 2 2 ARG HD3 H 1 3.11 0.01 . 1 . . . . . 1 ARG HD3 . 50709 2 8 . 1 . 1 2 2 ARG CA C 13 58.3 0.1 . 1 . . . . . 1 ARG CA . 50709 2 9 . 1 . 1 2 2 ARG CB C 13 31.0 0.1 . 1 . . . . . 1 ARG CB . 50709 2 10 . 1 . 1 2 2 ARG CG C 13 27.0 0.1 . 1 . . . . . 1 ARG CG . 50709 2 11 . 1 . 1 2 2 ARG CD C 13 43.1 0.1 . 1 . . . . . 1 ARG CD . 50709 2 12 . 1 . 1 3 3 GLY HA2 H 1 3.93 0.01 . 2 . . . . . 2 GLY HA2 . 50709 2 13 . 1 . 1 3 3 GLY HA3 H 1 3.93 0.01 . 2 . . . . . 2 GLY HA3 . 50709 2 14 . 1 . 1 3 3 GLY CA C 13 45.1 0.4 . 1 . . . . . 2 GLY CA . 50709 2 15 . 1 . 1 4 4 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 3 GLY HA2 . 50709 2 16 . 1 . 1 4 4 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 3 GLY HA3 . 50709 2 17 . 1 . 1 4 4 GLY CA C 13 45.1 0.4 . 1 . . . . . 3 GLY CA . 50709 2 18 . 1 . 1 5 5 TYR HA H 1 4.47 0.01 . 1 . . . . . 4 TYR HA . 50709 2 19 . 1 . 1 5 5 TYR HB2 H 1 3.03 0.01 . 2 . . . . . 4 TYR HB2 . 50709 2 20 . 1 . 1 5 5 TYR HB3 H 1 2.92 0.01 . 2 . . . . . 4 TYR HB3 . 50709 2 21 . 1 . 1 5 5 TYR HD1 H 1 7.00 0.01 . 3 . . . . . 4 TYR HD1 . 50709 2 22 . 1 . 1 5 5 TYR HD2 H 1 7.00 0.01 . 3 . . . . . 4 TYR HD2 . 50709 2 23 . 1 . 1 5 5 TYR HE1 H 1 6.68 0.01 . 3 . . . . . 4 TYR HE1 . 50709 2 24 . 1 . 1 5 5 TYR HE2 H 1 6.68 0.01 . 3 . . . . . 4 TYR HE2 . 50709 2 25 . 1 . 1 5 5 TYR CA C 13 58.4 0.1 . 1 . . . . . 4 TYR CA . 50709 2 26 . 1 . 1 5 5 TYR CB C 13 38.5 0.1 . 1 . . . . . 4 TYR CB . 50709 2 27 . 1 . 1 5 5 TYR CD1 C 13 133.2 0.1 . 3 . . . . . 4 TYR CD1 . 50709 2 28 . 1 . 1 5 5 TYR CD2 C 13 133.2 0.1 . 3 . . . . . 4 TYR CD2 . 50709 2 29 . 1 . 1 5 5 TYR CE1 C 13 119.6 0.1 . 3 . . . . . 4 TYR CE1 . 50709 2 30 . 1 . 1 5 5 TYR CE2 C 13 119.6 0.1 . 3 . . . . . 4 TYR CE2 . 50709 2 31 . 1 . 1 6 6 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 5 GLY HA2 . 50709 2 32 . 1 . 1 6 6 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 5 GLY HA3 . 50709 2 33 . 1 . 1 6 6 GLY CA C 13 45.1 0.4 . 1 . . . . . 5 GLY CA . 50709 2 34 . 1 . 1 7 7 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 6 GLY HA2 . 50709 2 35 . 1 . 1 7 7 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 6 GLY HA3 . 50709 2 36 . 1 . 1 7 7 GLY CA C 13 45.1 0.4 . 1 . . . . . 6 GLY CA . 50709 2 37 . 1 . 1 8 8 ARG HA H 1 4.34 0.01 . 1 . . . . . 7 ARG HA . 50709 2 38 . 1 . 1 8 8 ARG HB2 H 1 1.95 0.01 . 2 . . . . . 7 ARG HB2 . 50709 2 39 . 1 . 1 8 8 ARG HB3 H 1 1.83 0.01 . 2 . . . . . 7 ARG HB3 . 50709 2 40 . 1 . 1 8 8 ARG HG2 H 1 1.60 0.01 . 1 . . . . . 7 ARG HG2 . 50709 2 41 . 1 . 1 8 8 ARG HG3 H 1 1.60 0.01 . 1 . . . . . 7 ARG HG3 . 50709 2 42 . 1 . 1 8 8 ARG HD2 H 1 3.11 0.01 . 1 . . . . . 7 ARG HD2 . 50709 2 43 . 1 . 1 8 8 ARG HD3 H 1 3.11 0.01 . 1 . . . . . 7 ARG HD3 . 50709 2 44 . 1 . 1 8 8 ARG CA C 13 56.3 0.1 . 1 . . . . . 7 ARG CA . 50709 2 45 . 1 . 1 8 8 ARG CB C 13 30.4 0.1 . 1 . . . . . 7 ARG CB . 50709 2 46 . 1 . 1 8 8 ARG CG C 13 27.0 0.1 . 1 . . . . . 7 ARG CG . 50709 2 47 . 1 . 1 8 8 ARG CD C 13 43.1 0.1 . 1 . . . . . 7 ARG CD . 50709 2 48 . 1 . 1 9 9 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 8 GLY HA2 . 50709 2 49 . 1 . 1 9 9 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 8 GLY HA3 . 50709 2 50 . 1 . 1 9 9 GLY CA C 13 45.1 0.4 . 1 . . . . . 8 GLY CA . 50709 2 51 . 1 . 1 10 10 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 9 GLY HA2 . 50709 2 52 . 1 . 1 10 10 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 9 GLY HA3 . 50709 2 53 . 1 . 1 10 10 GLY CA C 13 45.1 0.4 . 1 . . . . . 9 GLY CA . 50709 2 54 . 1 . 1 11 11 TRP HA H 1 4.72 0.01 . 1 . . . . . 10 TRP HA . 50709 2 55 . 1 . 1 11 11 TRP HB2 H 1 3.31 0.01 . 2 . . . . . 10 TRP HB2 . 50709 2 56 . 1 . 1 11 11 TRP HB3 H 1 3.29 0.01 . 2 . . . . . 10 TRP HB3 . 50709 2 57 . 1 . 1 11 11 TRP HD1 H 1 7.20 0.01 . 1 . . . . . 10 TRP HD1 . 50709 2 58 . 1 . 1 11 11 TRP HE3 H 1 7.56 0.01 . 1 . . . . . 10 TRP HE3 . 50709 2 59 . 1 . 1 11 11 TRP HZ2 H 1 7.44 0.01 . 1 . . . . . 10 TRP HZ2 . 50709 2 60 . 1 . 1 11 11 TRP HZ3 H 1 7.11 0.01 . 1 . . . . . 10 TRP HZ3 . 50709 2 61 . 1 . 1 11 11 TRP HH2 H 1 7.20 0.01 . 1 . . . . . 10 TRP HH2 . 50709 2 62 . 1 . 1 11 11 TRP CA C 13 57.5 0.1 . 1 . . . . . 10 TRP CA . 50709 2 63 . 1 . 1 11 11 TRP CB C 13 29.3 0.1 . 1 . . . . . 10 TRP CB . 50709 2 64 . 1 . 1 11 11 TRP CD1 C 13 127.2 0.1 . 1 . . . . . 10 TRP CD1 . 50709 2 65 . 1 . 1 11 11 TRP CE3 C 13 120.9 0.1 . 1 . . . . . 10 TRP CE3 . 50709 2 66 . 1 . 1 11 11 TRP CZ2 C 13 114.7 0.1 . 1 . . . . . 10 TRP CZ2 . 50709 2 67 . 1 . 1 11 11 TRP CZ3 C 13 122.1 0.1 . 1 . . . . . 10 TRP CZ3 . 50709 2 68 . 1 . 1 11 11 TRP CH2 C 13 124.7 0.1 . 1 . . . . . 10 TRP CH2 . 50709 2 69 . 1 . 1 12 12 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 11 GLY HA2 . 50709 2 70 . 1 . 1 12 12 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 11 GLY HA3 . 50709 2 71 . 1 . 1 12 12 GLY CA C 13 45.1 0.4 . 1 . . . . . 11 GLY CA . 50709 2 72 . 1 . 1 13 13 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 12 GLY HA2 . 50709 2 73 . 1 . 1 13 13 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 12 GLY HA3 . 50709 2 74 . 1 . 1 13 13 GLY CA C 13 45.1 0.4 . 1 . . . . . 12 GLY CA . 50709 2 75 . 1 . 1 14 14 ARG HA H 1 4.22 0.01 . 1 . . . . . 13 ARG HA . 50709 2 76 . 1 . 1 14 14 ARG HB2 H 1 1.97 0.01 . 2 . . . . . 13 ARG HB2 . 50709 2 77 . 1 . 1 14 14 ARG HB3 H 1 1.85 0.01 . 2 . . . . . 13 ARG HB3 . 50709 2 78 . 1 . 1 14 14 ARG HG2 H 1 1.70 0.01 . 1 . . . . . 13 ARG HG2 . 50709 2 79 . 1 . 1 14 14 ARG HG3 H 1 1.70 0.01 . 1 . . . . . 13 ARG HG3 . 50709 2 80 . 1 . 1 14 14 ARG HD2 H 1 3.11 0.01 . 1 . . . . . 13 ARG HD2 . 50709 2 81 . 1 . 1 14 14 ARG HD3 H 1 3.11 0.01 . 1 . . . . . 13 ARG HD3 . 50709 2 82 . 1 . 1 14 14 ARG CA C 13 56.1 0.1 . 1 . . . . . 13 ARG CA . 50709 2 83 . 1 . 1 14 14 ARG CB C 13 30.6 0.1 . 1 . . . . . 13 ARG CB . 50709 2 84 . 1 . 1 14 14 ARG CG C 13 27.0 0.1 . 1 . . . . . 13 ARG CG . 50709 2 85 . 1 . 1 14 14 ARG CD C 13 43.1 0.1 . 1 . . . . . 13 ARG CD . 50709 2 86 . 1 . 1 15 15 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 14 GLY HA2 . 50709 2 87 . 1 . 1 15 15 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 14 GLY HA3 . 50709 2 88 . 1 . 1 15 15 GLY CA C 13 45.1 0.4 . 1 . . . . . 14 GLY CA . 50709 2 89 . 1 . 1 16 16 GLY HA2 H 1 3.93 0.01 . 1 . . . . . 15 GLY HA2 . 50709 2 90 . 1 . 1 16 16 GLY HA3 H 1 3.93 0.01 . 1 . . . . . 15 GLY HA3 . 50709 2 91 . 1 . 1 16 16 GLY CA C 13 45.1 0.4 . 1 . . . . . 15 GLY CA . 50709 2 92 . 1 . 1 17 17 TYR HA H 1 4.42 0.01 . 1 . . . . . 16 TYR HA . 50709 2 93 . 1 . 1 17 17 TYR HB2 H 1 3.05 0.01 . 2 . . . . . 16 TYR HB2 . 50709 2 94 . 1 . 1 17 17 TYR HB3 H 1 2.86 0.01 . 2 . . . . . 16 TYR HB3 . 50709 2 95 . 1 . 1 17 17 TYR HD1 H 1 7.00 0.01 . 3 . . . . . 16 TYR HD1 . 50709 2 96 . 1 . 1 17 17 TYR HD2 H 1 7.00 0.01 . 3 . . . . . 16 TYR HD2 . 50709 2 97 . 1 . 1 17 17 TYR HE1 H 1 6.68 0.01 . 3 . . . . . 16 TYR HE1 . 50709 2 98 . 1 . 1 17 17 TYR HE2 H 1 6.68 0.01 . 3 . . . . . 16 TYR HE2 . 50709 2 99 . 1 . 1 17 17 TYR CA C 13 59.2 0.1 . 1 . . . . . 16 TYR CA . 50709 2 100 . 1 . 1 17 17 TYR CB C 13 39.2 0.1 . 1 . . . . . 16 TYR CB . 50709 2 101 . 1 . 1 17 17 TYR CD1 C 13 133.2 0.1 . 3 . . . . . 16 TYR CD1 . 50709 2 102 . 1 . 1 17 17 TYR CD2 C 13 133.2 0.1 . 3 . . . . . 16 TYR CD2 . 50709 2 103 . 1 . 1 17 17 TYR CE1 C 13 119.6 0.1 . 3 . . . . . 16 TYR CE1 . 50709 2 104 . 1 . 1 17 17 TYR CE2 C 13 119.6 0.1 . 3 . . . . . 16 TYR CE2 . 50709 2 stop_ save_