data_5214 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5214 _Entry.Title ; Y2 selective analogue-I of neuropeptide Y ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-21 _Entry.Accession_date 2001-11-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shenggen Yao . . . 5214 2 Margaret Smith-white . A . 5214 3 Erica Potter . K . 5214 4 Raymond Norton . S . 5214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 337 5214 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 5214 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4398 'neuropeptide Y' 5214 BMRB 5215 'Y2 selective analogue-II of neuropeptide Y' 5214 BMRB 5216 'Y2 selective analogue-III of neuropeptide Y' 5214 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5214 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Stabilization of the helical structural of Y2-selective analogues of neuropeptide Y by lactam bridges ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shenggen Yao . . . 5214 1 2 Margaret Smith-white . A . 5214 1 3 Erica Potter . K . 5214 1 4 Raymond Norton . S . 5214 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'neuropeptide Y' 5214 1 'Y2 agonist' 5214 1 'lactam bridge' 5214 1 helix 5214 1 NMR 5214 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NPY _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NPY _Assembly.Entry_ID 5214 _Assembly.ID 1 _Assembly.Name 'Y2 selective analogue I of neuropeptide Y' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5214 1 stop_ 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 'analogue I of neuropeptide Y' 1 $NPY . . . native . . . . . 5214 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 lactam single . 1 . 1 LYS 6 6 NZ . 1 . 1 GLU 10 10 CD . . . . . . . . . . 5214 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1D0W . . . . . . 5214 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Y2 selective analogue I of neuropeptide Y' system 5214 1 NPY abbreviation 5214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NPY _Entity.Sf_category entity _Entity.Sf_framecode NPY _Entity.Entry_ID 5214 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'neuropeptide Y' _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 XARHYKNLLERQRYX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2005-11-24 _Entity.DB_query_revised_last_date 2002-02-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'neuropeptide Y' common 5214 1 'analog-I, L24A, I28K, I31L, T32E' variant 5214 1 NPY abbreviation 5214 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 24 ACE . 5214 1 2 24 ALA . 5214 1 3 25 ARG . 5214 1 4 26 HIS . 5214 1 5 27 TYR . 5214 1 6 28 LYS . 5214 1 7 29 ASN . 5214 1 8 30 LEU . 5214 1 9 31 LEU . 5214 1 10 32 GLU . 5214 1 11 33 ARG . 5214 1 12 34 GLN . 5214 1 13 35 ARG . 5214 1 14 36 TYR . 5214 1 15 36 NH2 . 5214 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 5214 1 . ALA 2 2 5214 1 . ARG 3 3 5214 1 . HIS 4 4 5214 1 . TYR 5 5 5214 1 . LYS 6 6 5214 1 . ASN 7 7 5214 1 . LEU 8 8 5214 1 . LEU 9 9 5214 1 . GLU 10 10 5214 1 . ARG 11 11 5214 1 . GLN 12 12 5214 1 . ARG 13 13 5214 1 . TYR 14 14 5214 1 . NH2 15 15 5214 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5214 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NPY . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5214 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5214 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NPY . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5214 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 5214 _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 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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.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 InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5214 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5214 ACE O=CC SMILES ACDLabs 10.04 5214 ACE CC=O SMILES CACTVS 3.341 5214 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5214 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5214 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5214 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 5214 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5214 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 . 5214 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5214 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5214 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5214 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5214 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5214 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5214 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 . 5214 ACE 2 . SING C CH3 no N 2 . 5214 ACE 3 . SING C H no N 3 . 5214 ACE 4 . SING CH3 H1 no N 4 . 5214 ACE 5 . SING CH3 H2 no N 5 . 5214 ACE 6 . SING CH3 H3 no N 6 . 5214 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 5214 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula '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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:41:13 2011 ; _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 N SMILES ACDLabs 10.04 5214 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 5214 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5214 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5214 NH2 [NH2] SMILES CACTVS 3.341 5214 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5214 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5214 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 5214 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5214 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5214 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5214 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5214 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 . 5214 NH2 2 . SING N HN2 no N 2 . 5214 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5214 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'neuropeptide Y' . . . 1 $NPY . . 3.0 . . mM . . . . 5214 1 2 TFE . . . . . . . 40 . . % . . . . 5214 1 3 H2O . . . . . . . 60 . . % . . . . 5214 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5214 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'neuropeptide Y' . . . 1 $NPY . . 3.0 . . mM . . . . 5214 2 2 TFE . . . . . . . 30 . . % . . . . 5214 2 3 H2O . . . . . . . 70 . . % . . . . 5214 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5214 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'neuropeptide Y' . . . 1 $NPY . . 3.0 . . mM . . . . 5214 3 2 H2O . . . . . . . 100 . . % . . . . 5214 3 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5214 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.2 n/a 5214 1 temperature 298 1 K 5214 1 stop_ save_ save_condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_2 _Sample_condition_list.Entry_ID 5214 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.2 n/a 5214 2 temperature 308 1 K 5214 2 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 5214 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details 'Bruker AG, Karlsruhe, Germany' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID process 5214 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5214 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3 _Software.Details 'C. Bartels et. al., J. Biomol. NMR 1995, 6, 1-10' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 5214 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5214 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 5214 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5214 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 DQFCOSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5214 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5214 1 3 TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5214 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5214 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Standard Bruker pulse sequences were used. Water suppression was achieved using water-gate segment. ; save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5214 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name DQFCOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Standard Bruker pulse sequences were used. Water suppression was achieved using water-gate segment. ; save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5214 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Standard Bruker pulse sequences were used. Water suppression was achieved using water-gate segment. ; save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5214 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details ; Standard Bruker pulse sequences were used. Water suppression was achieved using water-gate segment. ; save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5214 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5214 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_analog-I_cs_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-I_cs_set_1 _Assigned_chem_shift_list.Entry_ID 5214 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5214 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 2.06 0.01 . 1 . . . . . . . . 5214 1 2 . 1 1 1 1 ACE H2 H 1 2.06 0.01 . 1 . . . . . . . . 5214 1 3 . 1 1 1 1 ACE H3 H 1 2.06 0.01 . 1 . . . . . . . . 5214 1 4 . 1 1 2 2 ALA H H 1 8.15 0.01 . 1 . . . . . . . . 5214 1 5 . 1 1 2 2 ALA HA H 1 4.21 0.01 . 1 . . . . . . . . 5214 1 6 . 1 1 2 2 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 5214 1 7 . 1 1 2 2 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 5214 1 8 . 1 1 2 2 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 5214 1 9 . 1 1 3 3 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 5214 1 10 . 1 1 3 3 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 5214 1 11 . 1 1 3 3 ARG HB2 H 1 1.70 0.01 . 1 . . . . . . . . 5214 1 12 . 1 1 3 3 ARG HB3 H 1 1.70 0.01 . 1 . . . . . . . . 5214 1 13 . 1 1 3 3 ARG HG2 H 1 1.56 0.01 . 1 . . . . . . . . 5214 1 14 . 1 1 3 3 ARG HG3 H 1 1.56 0.01 . 1 . . . . . . . . 5214 1 15 . 1 1 3 3 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 5214 1 16 . 1 1 3 3 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5214 1 17 . 1 1 3 3 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 5214 1 18 . 1 1 4 4 HIS H H 1 8.10 0.01 . 1 . . . . . . . . 5214 1 19 . 1 1 4 4 HIS HA H 1 4.55 0.01 . 1 . . . . . . . . 5214 1 20 . 1 1 4 4 HIS HB2 H 1 3.14 0.01 . 1 . . . . . . . . 5214 1 21 . 1 1 4 4 HIS HB3 H 1 3.14 0.01 . 1 . . . . . . . . 5214 1 22 . 1 1 4 4 HIS HD2 H 1 7.03 0.01 . 1 . . . . . . . . 5214 1 23 . 1 1 4 4 HIS HE1 H 1 8.42 0.01 . 1 . . . . . . . . 5214 1 24 . 1 1 5 5 TYR H H 1 7.95 0.01 . 1 . . . . . . . . 5214 1 25 . 1 1 5 5 TYR HA H 1 4.49 0.01 . 1 . . . . . . . . 5214 1 26 . 1 1 5 5 TYR HB2 H 1 3.12 0.01 . 2 . . . . . . . . 5214 1 27 . 1 1 5 5 TYR HB3 H 1 2.91 0.01 . 2 . . . . . . . . 5214 1 28 . 1 1 5 5 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 5214 1 29 . 1 1 5 5 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 5214 1 30 . 1 1 5 5 TYR HE1 H 1 6.79 0.01 . 1 . . . . . . . . 5214 1 31 . 1 1 5 5 TYR HE2 H 1 6.79 0.01 . 1 . . . . . . . . 5214 1 32 . 1 1 6 6 LYS H H 1 8.26 0.01 . 1 . . . . . . . . 5214 1 33 . 1 1 6 6 LYS HA H 1 4.04 0.01 . 1 . . . . . . . . 5214 1 34 . 1 1 6 6 LYS HB2 H 1 1.99 0.01 . 2 . . . . . . . . 5214 1 35 . 1 1 6 6 LYS HB3 H 1 1.71 0.01 . 2 . . . . . . . . 5214 1 36 . 1 1 6 6 LYS HG2 H 1 1.44 0.01 . 2 . . . . . . . . 5214 1 37 . 1 1 6 6 LYS HG3 H 1 1.34 0.01 . 2 . . . . . . . . 5214 1 38 . 1 1 6 6 LYS HD2 H 1 1.55 0.01 . 2 . . . . . . . . 5214 1 39 . 1 1 6 6 LYS HD3 H 1 1.48 0.01 . 2 . . . . . . . . 5214 1 40 . 1 1 6 6 LYS HE2 H 1 3.40 0.01 . 2 . . . . . . . . 5214 1 41 . 1 1 6 6 LYS HE3 H 1 2.98 0.01 . 2 . . . . . . . . 5214 1 42 . 1 1 6 6 LYS HZ1 H 1 7.49 0.01 . 1 . . . . . . . . 5214 1 43 . 1 1 6 6 LYS HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 5214 1 44 . 1 1 6 6 LYS HZ3 H 1 7.49 0.01 . 1 . . . . . . . . 5214 1 45 . 1 1 7 7 ASN H H 1 7.92 0.01 . 1 . . . . . . . . 5214 1 46 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5214 1 47 . 1 1 7 7 ASN HB2 H 1 2.97 0.01 . 1 . . . . . . . . 5214 1 48 . 1 1 7 7 ASN HB3 H 1 2.97 0.01 . 1 . . . . . . . . 5214 1 49 . 1 1 7 7 ASN HD21 H 1 7.61 0.01 . 2 . . . . . . . . 5214 1 50 . 1 1 7 7 ASN HD22 H 1 6.70 0.01 . 2 . . . . . . . . 5214 1 51 . 1 1 8 8 LEU H H 1 8.04 0.01 . 1 . . . . . . . . 5214 1 52 . 1 1 8 8 LEU HA H 1 4.07 0.01 . 1 . . . . . . . . 5214 1 53 . 1 1 8 8 LEU HB2 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 54 . 1 1 8 8 LEU HB3 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 55 . 1 1 8 8 LEU HG H 1 1.65 0.01 . 1 . . . . . . . . 5214 1 56 . 1 1 8 8 LEU HD11 H 1 0.91 0.01 . 2 . . . . . . . . 5214 1 57 . 1 1 8 8 LEU HD12 H 1 0.91 0.01 . 2 . . . . . . . . 5214 1 58 . 1 1 8 8 LEU HD13 H 1 0.91 0.01 . 2 . . . . . . . . 5214 1 59 . 1 1 8 8 LEU HD21 H 1 0.88 0.01 . 2 . . . . . . . . 5214 1 60 . 1 1 8 8 LEU HD22 H 1 0.88 0.01 . 2 . . . . . . . . 5214 1 61 . 1 1 8 8 LEU HD23 H 1 0.88 0.01 . 2 . . . . . . . . 5214 1 62 . 1 1 9 9 LEU H H 1 7.97 0.01 . 1 . . . . . . . . 5214 1 63 . 1 1 9 9 LEU HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 1 64 . 1 1 9 9 LEU HB2 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 65 . 1 1 9 9 LEU HB3 H 1 1.75 0.01 . 1 . . . . . . . . 5214 1 66 . 1 1 9 9 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5214 1 67 . 1 1 9 9 LEU HD11 H 1 0.87 0.01 . 2 . . . . . . . . 5214 1 68 . 1 1 9 9 LEU HD12 H 1 0.87 0.01 . 2 . . . . . . . . 5214 1 69 . 1 1 9 9 LEU HD13 H 1 0.87 0.01 . 2 . . . . . . . . 5214 1 70 . 1 1 9 9 LEU HD21 H 1 0.55 0.01 . 2 . . . . . . . . 5214 1 71 . 1 1 9 9 LEU HD22 H 1 0.55 0.01 . 2 . . . . . . . . 5214 1 72 . 1 1 9 9 LEU HD23 H 1 0.55 0.01 . 2 . . . . . . . . 5214 1 73 . 1 1 10 10 GLU H H 1 7.95 0.01 . 1 . . . . . . . . 5214 1 74 . 1 1 10 10 GLU HA H 1 4.07 0.01 . 1 . . . . . . . . 5214 1 75 . 1 1 10 10 GLU HB2 H 1 2.21 0.01 . 1 . . . . . . . . 5214 1 76 . 1 1 10 10 GLU HB3 H 1 2.21 0.01 . 1 . . . . . . . . 5214 1 77 . 1 1 10 10 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 5214 1 78 . 1 1 10 10 GLU HG3 H 1 2.48 0.01 . 1 . . . . . . . . 5214 1 79 . 1 1 11 11 ARG H H 1 7.84 0.01 . 1 . . . . . . . . 5214 1 80 . 1 1 11 11 ARG HA H 1 3.85 0.01 . 1 . . . . . . . . 5214 1 81 . 1 1 11 11 ARG HB2 H 1 1.93 0.01 . 2 . . . . . . . . 5214 1 82 . 1 1 11 11 ARG HB3 H 1 1.76 0.01 . 2 . . . . . . . . 5214 1 83 . 1 1 11 11 ARG HG2 H 1 1.61 0.01 . 1 . . . . . . . . 5214 1 84 . 1 1 11 11 ARG HG3 H 1 1.61 0.01 . 1 . . . . . . . . 5214 1 85 . 1 1 11 11 ARG HD2 H 1 3.12 0.01 . 1 . . . . . . . . 5214 1 86 . 1 1 11 11 ARG HD3 H 1 3.12 0.01 . 1 . . . . . . . . 5214 1 87 . 1 1 11 11 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . 5214 1 88 . 1 1 12 12 GLN H H 1 8.08 0.01 . 1 . . . . . . . . 5214 1 89 . 1 1 12 12 GLN HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 1 90 . 1 1 12 12 GLN HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5214 1 91 . 1 1 12 12 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5214 1 92 . 1 1 12 12 GLN HG2 H 1 2.42 0.01 . 2 . . . . . . . . 5214 1 93 . 1 1 12 12 GLN HG3 H 1 2.37 0.01 . 2 . . . . . . . . 5214 1 94 . 1 1 12 12 GLN HE21 H 1 7.48 0.01 . 2 . . . . . . . . 5214 1 95 . 1 1 12 12 GLN HE22 H 1 6.71 0.01 . 2 . . . . . . . . 5214 1 96 . 1 1 13 13 ARG H H 1 7.96 0.01 . 1 . . . . . . . . 5214 1 97 . 1 1 13 13 ARG HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 1 98 . 1 1 13 13 ARG HB2 H 1 1.69 0.01 . 2 . . . . . . . . 5214 1 99 . 1 1 13 13 ARG HB3 H 1 1.60 0.01 . 2 . . . . . . . . 5214 1 100 . 1 1 13 13 ARG HG2 H 1 1.38 0.01 . 1 . . . . . . . . 5214 1 101 . 1 1 13 13 ARG HG3 H 1 1.38 0.01 . 1 . . . . . . . . 5214 1 102 . 1 1 13 13 ARG HD2 H 1 3.04 0.01 . 1 . . . . . . . . 5214 1 103 . 1 1 13 13 ARG HD3 H 1 3.04 0.01 . 1 . . . . . . . . 5214 1 104 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5214 1 105 . 1 1 14 14 TYR H H 1 7.91 0.01 . 1 . . . . . . . . 5214 1 106 . 1 1 14 14 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . 5214 1 107 . 1 1 14 14 TYR HB2 H 1 3.22 0.01 . 2 . . . . . . . . 5214 1 108 . 1 1 14 14 TYR HB3 H 1 2.90 0.01 . 2 . . . . . . . . 5214 1 109 . 1 1 14 14 TYR HD1 H 1 7.20 0.01 . 1 . . . . . . . . 5214 1 110 . 1 1 14 14 TYR HD2 H 1 7.20 0.01 . 1 . . . . . . . . 5214 1 111 . 1 1 14 14 TYR HE1 H 1 6.82 0.01 . 1 . . . . . . . . 5214 1 112 . 1 1 14 14 TYR HE2 H 1 6.82 0.01 . 1 . . . . . . . . 5214 1 stop_ save_ save_analog-I_cs_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-I_cs_set_2 _Assigned_chem_shift_list.Entry_ID 5214 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $condition_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5214 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 2.06 0.01 . 1 . . . . . . . . 5214 2 2 . 1 1 1 1 ACE H2 H 1 2.06 0.01 . 1 . . . . . . . . 5214 2 3 . 1 1 1 1 ACE H3 H 1 2.06 0.01 . 1 . . . . . . . . 5214 2 4 . 1 1 2 2 ALA H H 1 8.12 0.01 . 1 . . . . . . . . 5214 2 5 . 1 1 2 2 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 5214 2 6 . 1 1 2 2 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 5214 2 7 . 1 1 2 2 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 5214 2 8 . 1 1 2 2 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 5214 2 9 . 1 1 3 3 ARG H H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 10 . 1 1 3 3 ARG HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 2 11 . 1 1 3 3 ARG HB2 H 1 1.71 0.01 . 1 . . . . . . . . 5214 2 12 . 1 1 3 3 ARG HB3 H 1 1.71 0.01 . 1 . . . . . . . . 5214 2 13 . 1 1 3 3 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . 5214 2 14 . 1 1 3 3 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . 5214 2 15 . 1 1 3 3 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 5214 2 16 . 1 1 3 3 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 5214 2 17 . 1 1 3 3 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 5214 2 18 . 1 1 4 4 HIS H H 1 8.02 0.01 . 1 . . . . . . . . 5214 2 19 . 1 1 4 4 HIS HA H 1 4.55 0.01 . 1 . . . . . . . . 5214 2 20 . 1 1 4 4 HIS HB2 H 1 3.10 0.01 . 1 . . . . . . . . 5214 2 21 . 1 1 4 4 HIS HB3 H 1 3.10 0.01 . 1 . . . . . . . . 5214 2 22 . 1 1 4 4 HIS HD1 H 1 6.96 0.01 . 1 . . . . . . . . 5214 2 23 . 1 1 4 4 HIS HD2 H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 24 . 1 1 4 4 HIS HE1 H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 25 . 1 1 5 5 TYR H H 1 7.87 0.01 . 1 . . . . . . . . 5214 2 26 . 1 1 5 5 TYR HA H 1 4.46 0.01 . 1 . . . . . . . . 5214 2 27 . 1 1 5 5 TYR HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5214 2 28 . 1 1 5 5 TYR HB3 H 1 3.10 0.01 . 2 . . . . . . . . 5214 2 29 . 1 1 5 5 TYR HD1 H 1 7.09 0.01 . 1 . . . . . . . . 5214 2 30 . 1 1 5 5 TYR HD2 H 1 7.09 0.01 . 1 . . . . . . . . 5214 2 31 . 1 1 5 5 TYR HE1 H 1 6.81 0.01 . 1 . . . . . . . . 5214 2 32 . 1 1 5 5 TYR HE2 H 1 6.81 0.01 . 1 . . . . . . . . 5214 2 33 . 1 1 6 6 LYS H H 1 8.18 0.01 . 1 . . . . . . . . 5214 2 34 . 1 1 6 6 LYS HA H 1 4.02 0.01 . 1 . . . . . . . . 5214 2 35 . 1 1 6 6 LYS HB2 H 1 1.73 0.01 . 2 . . . . . . . . 5214 2 36 . 1 1 6 6 LYS HB3 H 1 1.97 0.01 . 2 . . . . . . . . 5214 2 37 . 1 1 6 6 LYS HG2 H 1 1.39 0.01 . 2 . . . . . . . . 5214 2 38 . 1 1 6 6 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 5214 2 39 . 1 1 6 6 LYS HD2 H 1 1.54 0.01 . 1 . . . . . . . . 5214 2 40 . 1 1 6 6 LYS HD3 H 1 1.54 0.01 . 1 . . . . . . . . 5214 2 41 . 1 1 6 6 LYS HE2 H 1 3.00 0.01 . 2 . . . . . . . . 5214 2 42 . 1 1 6 6 LYS HE3 H 1 3.36 0.01 . 2 . . . . . . . . 5214 2 43 . 1 1 6 6 LYS HZ1 H 1 7.45 0.01 . 1 . . . . . . . . 5214 2 44 . 1 1 6 6 LYS HZ2 H 1 7.45 0.01 . 1 . . . . . . . . 5214 2 45 . 1 1 6 6 LYS HZ3 H 1 7.45 0.01 . 1 . . . . . . . . 5214 2 46 . 1 1 7 7 ASN H H 1 7.95 0.01 . 1 . . . . . . . . 5214 2 47 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5214 2 48 . 1 1 7 7 ASN HB2 H 1 2.94 0.01 . 1 . . . . . . . . 5214 2 49 . 1 1 7 7 ASN HB3 H 1 2.94 0.01 . 1 . . . . . . . . 5214 2 50 . 1 1 7 7 ASN HD21 H 1 6.71 0.01 . 2 . . . . . . . . 5214 2 51 . 1 1 7 7 ASN HD22 H 1 7.60 0.01 . 2 . . . . . . . . 5214 2 52 . 1 1 8 8 LEU H H 1 8.00 0.01 . 1 . . . . . . . . 5214 2 53 . 1 1 8 8 LEU HA H 1 4.08 0.01 . 1 . . . . . . . . 5214 2 54 . 1 1 8 8 LEU HB2 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 55 . 1 1 8 8 LEU HB3 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 56 . 1 1 8 8 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . 5214 2 57 . 1 1 8 8 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5214 2 58 . 1 1 8 8 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5214 2 59 . 1 1 8 8 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5214 2 60 . 1 1 8 8 LEU HD21 H 1 0.90 0.01 . 2 . . . . . . . . 5214 2 61 . 1 1 8 8 LEU HD22 H 1 0.90 0.01 . 2 . . . . . . . . 5214 2 62 . 1 1 8 8 LEU HD23 H 1 0.90 0.01 . 2 . . . . . . . . 5214 2 63 . 1 1 9 9 LEU H H 1 7.99 0.01 . 1 . . . . . . . . 5214 2 64 . 1 1 9 9 LEU HA H 1 4.13 0.01 . 1 . . . . . . . . 5214 2 65 . 1 1 9 9 LEU HB2 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 66 . 1 1 9 9 LEU HB3 H 1 1.76 0.01 . 1 . . . . . . . . 5214 2 67 . 1 1 9 9 LEU HG H 1 1.60 0.01 . 1 . . . . . . . . 5214 2 68 . 1 1 9 9 LEU HD11 H 1 0.84 0.01 . 2 . . . . . . . . 5214 2 69 . 1 1 9 9 LEU HD12 H 1 0.84 0.01 . 2 . . . . . . . . 5214 2 70 . 1 1 9 9 LEU HD13 H 1 0.84 0.01 . 2 . . . . . . . . 5214 2 71 . 1 1 9 9 LEU HD21 H 1 0.86 0.01 . 2 . . . . . . . . 5214 2 72 . 1 1 9 9 LEU HD22 H 1 0.86 0.01 . 2 . . . . . . . . 5214 2 73 . 1 1 9 9 LEU HD23 H 1 0.86 0.01 . 2 . . . . . . . . 5214 2 74 . 1 1 10 10 GLU H H 1 7.89 0.01 . 1 . . . . . . . . 5214 2 75 . 1 1 10 10 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 5214 2 76 . 1 1 10 10 GLU HB2 H 1 2.21 0.01 . 1 . . . . . . . . 5214 2 77 . 1 1 10 10 GLU HB3 H 1 2.21 0.01 . 1 . . . . . . . . 5214 2 78 . 1 1 10 10 GLU HG2 H 1 2.44 0.01 . 2 . . . . . . . . 5214 2 79 . 1 1 10 10 GLU HG3 H 1 2.50 0.01 . 2 . . . . . . . . 5214 2 80 . 1 1 11 11 ARG H H 1 7.86 0.01 . 1 . . . . . . . . 5214 2 81 . 1 1 11 11 ARG HA H 1 3.96 0.01 . 1 . . . . . . . . 5214 2 82 . 1 1 11 11 ARG HB2 H 1 1.79 0.01 . 2 . . . . . . . . 5214 2 83 . 1 1 11 11 ARG HB3 H 1 1.95 0.01 . 2 . . . . . . . . 5214 2 84 . 1 1 11 11 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 5214 2 85 . 1 1 11 11 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5214 2 86 . 1 1 11 11 ARG HD2 H 1 3.15 0.01 . 1 . . . . . . . . 5214 2 87 . 1 1 11 11 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5214 2 88 . 1 1 11 11 ARG HE H 1 7.21 0.01 . 1 . . . . . . . . 5214 2 89 . 1 1 12 12 GLN H H 1 8.06 0.01 . 1 . . . . . . . . 5214 2 90 . 1 1 12 12 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . 5214 2 91 . 1 1 12 12 GLN HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5214 2 92 . 1 1 12 12 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5214 2 93 . 1 1 12 12 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 5214 2 94 . 1 1 12 12 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . 5214 2 95 . 1 1 12 12 GLN HE21 H 1 6.61 0.01 . 2 . . . . . . . . 5214 2 96 . 1 1 12 12 GLN HE22 H 1 7.19 0.01 . 2 . . . . . . . . 5214 2 97 . 1 1 13 13 ARG H H 1 7.94 0.01 . 1 . . . . . . . . 5214 2 98 . 1 1 13 13 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . 5214 2 99 . 1 1 13 13 ARG HB2 H 1 1.64 0.01 . 2 . . . . . . . . 5214 2 100 . 1 1 13 13 ARG HB3 H 1 1.69 0.01 . 2 . . . . . . . . 5214 2 101 . 1 1 13 13 ARG HG2 H 1 1.40 0.01 . 2 . . . . . . . . 5214 2 102 . 1 1 13 13 ARG HG3 H 1 1.43 0.01 . 2 . . . . . . . . 5214 2 103 . 1 1 13 13 ARG HD2 H 1 3.07 0.01 . 1 . . . . . . . . 5214 2 104 . 1 1 13 13 ARG HD3 H 1 3.07 0.01 . 1 . . . . . . . . 5214 2 105 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5214 2 106 . 1 1 14 14 TYR H H 1 7.89 0.01 . 1 . . . . . . . . 5214 2 107 . 1 1 14 14 TYR HA H 1 4.59 0.01 . 1 . . . . . . . . 5214 2 108 . 1 1 14 14 TYR HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5214 2 109 . 1 1 14 14 TYR HB3 H 1 3.22 0.01 . 2 . . . . . . . . 5214 2 110 . 1 1 14 14 TYR HD1 H 1 7.19 0.01 . 1 . . . . . . . . 5214 2 111 . 1 1 14 14 TYR HD2 H 1 7.19 0.01 . 1 . . . . . . . . 5214 2 112 . 1 1 14 14 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . 5214 2 113 . 1 1 14 14 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . 5214 2 stop_ save_ save_analog-I_cs_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-I_cs_set_3 _Assigned_chem_shift_list.Entry_ID 5214 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_2 . 5214 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 1.96 0.01 . 1 . . . . . . . . 5214 3 2 . 1 1 1 1 ACE H2 H 1 1.96 0.01 . 1 . . . . . . . . 5214 3 3 . 1 1 1 1 ACE H3 H 1 1.96 0.01 . 1 . . . . . . . . 5214 3 4 . 1 1 2 2 ALA H H 1 8.21 0.01 . 1 . . . . . . . . 5214 3 5 . 1 1 2 2 ALA HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 3 6 . 1 1 2 2 ALA HB1 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 7 . 1 1 2 2 ALA HB2 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 8 . 1 1 2 2 ALA HB3 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 9 . 1 1 3 3 ARG H H 1 8.25 0.01 . 1 . . . . . . . . 5214 3 10 . 1 1 3 3 ARG HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 3 11 . 1 1 3 3 ARG HB2 H 1 1.59 0.01 . 2 . . . . . . . . 5214 3 12 . 1 1 3 3 ARG HB3 H 1 1.49 0.01 . 2 . . . . . . . . 5214 3 13 . 1 1 3 3 ARG HG2 H 1 1.42 0.01 . 1 . . . . . . . . 5214 3 14 . 1 1 3 3 ARG HG3 H 1 1.42 0.01 . 1 . . . . . . . . 5214 3 15 . 1 1 3 3 ARG HD2 H 1 3.08 0.01 . 1 . . . . . . . . 5214 3 16 . 1 1 3 3 ARG HD3 H 1 3.08 0.01 . 1 . . . . . . . . 5214 3 17 . 1 1 3 3 ARG HE H 1 7.05 0.01 . 1 . . . . . . . . 5214 3 18 . 1 1 4 4 HIS H H 1 8.40 0.01 . 1 . . . . . . . . 5214 3 19 . 1 1 4 4 HIS HA H 1 4.61 0.01 . 1 . . . . . . . . 5214 3 20 . 1 1 4 4 HIS HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5214 3 21 . 1 1 4 4 HIS HB3 H 1 3.03 0.01 . 2 . . . . . . . . 5214 3 22 . 1 1 4 4 HIS HD2 H 1 7.13 0.01 . 1 . . . . . . . . 5214 3 23 . 1 1 4 4 HIS HE1 H 1 8.47 0.01 . 1 . . . . . . . . 5214 3 24 . 1 1 5 5 TYR H H 1 8.27 0.01 . 1 . . . . . . . . 5214 3 25 . 1 1 5 5 TYR HA H 1 4.55 0.01 . 1 . . . . . . . . 5214 3 26 . 1 1 5 5 TYR HB2 H 1 2.98 0.01 . 2 . . . . . . . . 5214 3 27 . 1 1 5 5 TYR HB3 H 1 2.83 0.01 . 2 . . . . . . . . 5214 3 28 . 1 1 5 5 TYR HD1 H 1 7.05 0.01 . 1 . . . . . . . . 5214 3 29 . 1 1 5 5 TYR HD2 H 1 7.05 0.01 . 1 . . . . . . . . 5214 3 30 . 1 1 5 5 TYR HE1 H 1 6.74 0.01 . 1 . . . . . . . . 5214 3 31 . 1 1 5 5 TYR HE2 H 1 6.74 0.01 . 1 . . . . . . . . 5214 3 32 . 1 1 6 6 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 5214 3 33 . 1 1 6 6 LYS HA H 1 4.13 0.01 . 1 . . . . . . . . 5214 3 34 . 1 1 6 6 LYS HB2 H 1 1.73 0.01 . 2 . . . . . . . . 5214 3 35 . 1 1 6 6 LYS HB3 H 1 1.64 0.01 . 2 . . . . . . . . 5214 3 36 . 1 1 6 6 LYS HG2 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 37 . 1 1 6 6 LYS HG3 H 1 1.27 0.01 . 1 . . . . . . . . 5214 3 38 . 1 1 6 6 LYS HD2 H 1 1.52 0.01 . 2 . . . . . . . . 5214 3 39 . 1 1 6 6 LYS HD3 H 1 1.42 0.01 . 2 . . . . . . . . 5214 3 40 . 1 1 6 6 LYS HE2 H 1 3.20 0.01 . 1 . . . . . . . . 5214 3 41 . 1 1 6 6 LYS HE3 H 1 3.20 0.01 . 1 . . . . . . . . 5214 3 42 . 1 1 6 6 LYS HZ1 H 1 7.86 0.01 . 1 . . . . . . . . 5214 3 43 . 1 1 6 6 LYS HZ2 H 1 7.86 0.01 . 1 . . . . . . . . 5214 3 44 . 1 1 6 6 LYS HZ3 H 1 7.86 0.01 . 1 . . . . . . . . 5214 3 45 . 1 1 7 7 ASN H H 1 8.18 0.01 . 1 . . . . . . . . 5214 3 46 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5214 3 47 . 1 1 7 7 ASN HB2 H 1 2.89 0.01 . 1 . . . . . . . . 5214 3 48 . 1 1 7 7 ASN HB3 H 1 2.89 0.01 . 1 . . . . . . . . 5214 3 49 . 1 1 7 7 ASN HD21 H 1 7.65 0.01 . 2 . . . . . . . . 5214 3 50 . 1 1 7 7 ASN HD22 H 1 6.89 0.01 . 2 . . . . . . . . 5214 3 51 . 1 1 8 8 LEU H H 1 8.26 0.01 . 1 . . . . . . . . 5214 3 52 . 1 1 8 8 LEU HA H 1 4.16 0.01 . 1 . . . . . . . . 5214 3 53 . 1 1 8 8 LEU HB2 H 1 1.65 0.01 . 1 . . . . . . . . 5214 3 54 . 1 1 8 8 LEU HB3 H 1 1.65 0.01 . 1 . . . . . . . . 5214 3 55 . 1 1 8 8 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . 5214 3 56 . 1 1 8 8 LEU HD11 H 1 0.90 0.01 . 2 . . . . . . . . 5214 3 57 . 1 1 8 8 LEU HD12 H 1 0.90 0.01 . 2 . . . . . . . . 5214 3 58 . 1 1 8 8 LEU HD13 H 1 0.90 0.01 . 2 . . . . . . . . 5214 3 59 . 1 1 8 8 LEU HD21 H 1 0.84 0.01 . 2 . . . . . . . . 5214 3 60 . 1 1 8 8 LEU HD22 H 1 0.84 0.01 . 2 . . . . . . . . 5214 3 61 . 1 1 8 8 LEU HD23 H 1 0.84 0.01 . 2 . . . . . . . . 5214 3 62 . 1 1 9 9 LEU H H 1 8.09 0.01 . 1 . . . . . . . . 5214 3 63 . 1 1 9 9 LEU HA H 1 4.24 0.01 . 1 . . . . . . . . 5214 3 64 . 1 1 9 9 LEU HB2 H 1 1.62 0.01 . 1 . . . . . . . . 5214 3 65 . 1 1 9 9 LEU HB3 H 1 1.62 0.01 . 1 . . . . . . . . 5214 3 66 . 1 1 9 9 LEU HG H 1 1.57 0.01 . 1 . . . . . . . . 5214 3 67 . 1 1 9 9 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5214 3 68 . 1 1 9 9 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5214 3 69 . 1 1 9 9 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5214 3 70 . 1 1 9 9 LEU HD21 H 1 0.81 0.01 . 2 . . . . . . . . 5214 3 71 . 1 1 9 9 LEU HD22 H 1 0.81 0.01 . 2 . . . . . . . . 5214 3 72 . 1 1 9 9 LEU HD23 H 1 0.81 0.01 . 2 . . . . . . . . 5214 3 73 . 1 1 10 10 GLU H H 1 7.91 0.01 . 1 . . . . . . . . 5214 3 74 . 1 1 10 10 GLU HA H 1 4.13 0.01 . 1 . . . . . . . . 5214 3 75 . 1 1 10 10 GLU HB2 H 1 2.14 0.01 . 2 . . . . . . . . 5214 3 76 . 1 1 10 10 GLU HB3 H 1 2.03 0.01 . 2 . . . . . . . . 5214 3 77 . 1 1 10 10 GLU HG2 H 1 2.31 0.01 . 1 . . . . . . . . 5214 3 78 . 1 1 10 10 GLU HG3 H 1 2.31 0.01 . 1 . . . . . . . . 5214 3 79 . 1 1 11 11 ARG H H 1 8.07 0.01 . 1 . . . . . . . . 5214 3 80 . 1 1 11 11 ARG HA H 1 3.96 0.01 . 1 . . . . . . . . 5214 3 81 . 1 1 11 11 ARG HB2 H 1 1.81 0.01 . 2 . . . . . . . . 5214 3 82 . 1 1 11 11 ARG HB3 H 1 1.65 0.01 . 2 . . . . . . . . 5214 3 83 . 1 1 11 11 ARG HG2 H 1 1.51 0.01 . 1 . . . . . . . . 5214 3 84 . 1 1 11 11 ARG HG3 H 1 1.51 0.01 . 1 . . . . . . . . 5214 3 85 . 1 1 11 11 ARG HD2 H 1 3.11 0.01 . 1 . . . . . . . . 5214 3 86 . 1 1 11 11 ARG HD3 H 1 3.11 0.01 . 1 . . . . . . . . 5214 3 87 . 1 1 11 11 ARG HE H 1 7.16 0.01 . 1 . . . . . . . . 5214 3 88 . 1 1 12 12 GLN H H 1 8.26 0.01 . 1 . . . . . . . . 5214 3 89 . 1 1 12 12 GLN HA H 1 4.12 0.01 . 1 . . . . . . . . 5214 3 90 . 1 1 12 12 GLN HB2 H 1 1.97 0.01 . 1 . . . . . . . . 5214 3 91 . 1 1 12 12 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . 5214 3 92 . 1 1 12 12 GLN HG2 H 1 2.29 0.01 . 1 . . . . . . . . 5214 3 93 . 1 1 12 12 GLN HG3 H 1 2.29 0.01 . 1 . . . . . . . . 5214 3 94 . 1 1 12 12 GLN HE21 H 1 7.42 0.01 . 2 . . . . . . . . 5214 3 95 . 1 1 12 12 GLN HE22 H 1 6.80 0.01 . 2 . . . . . . . . 5214 3 96 . 1 1 13 13 ARG H H 1 8.17 0.01 . 1 . . . . . . . . 5214 3 97 . 1 1 13 13 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 5214 3 98 . 1 1 13 13 ARG HB2 H 1 1.62 0.01 . 2 . . . . . . . . 5214 3 99 . 1 1 13 13 ARG HB3 H 1 1.43 0.01 . 2 . . . . . . . . 5214 3 100 . 1 1 13 13 ARG HG2 H 1 1.35 0.01 . 1 . . . . . . . . 5214 3 101 . 1 1 13 13 ARG HG3 H 1 1.35 0.01 . 1 . . . . . . . . 5214 3 102 . 1 1 13 13 ARG HD2 H 1 3.06 0.01 . 1 . . . . . . . . 5214 3 103 . 1 1 13 13 ARG HD3 H 1 3.06 0.01 . 1 . . . . . . . . 5214 3 104 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5214 3 105 . 1 1 14 14 TYR H H 1 8.07 0.01 . 1 . . . . . . . . 5214 3 106 . 1 1 14 14 TYR HA H 1 4.54 0.01 . 1 . . . . . . . . 5214 3 107 . 1 1 14 14 TYR HB2 H 1 3.11 0.01 . 2 . . . . . . . . 5214 3 108 . 1 1 14 14 TYR HB3 H 1 2.86 0.01 . 2 . . . . . . . . 5214 3 109 . 1 1 14 14 TYR HD1 H 1 7.13 0.01 . 1 . . . . . . . . 5214 3 110 . 1 1 14 14 TYR HD2 H 1 7.13 0.01 . 1 . . . . . . . . 5214 3 111 . 1 1 14 14 TYR HE1 H 1 6.79 0.01 . 1 . . . . . . . . 5214 3 112 . 1 1 14 14 TYR HE2 H 1 6.79 0.01 . 1 . . . . . . . . 5214 3 stop_ save_