data_19202 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19202 _Entry.Title ; NMDA RECEPTOR ANTAGONIST, CONANTOKIN BK-B, NMR, 20 STRUCTURE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-29 _Entry.Accession_date 2013-04-29 _Entry.Last_release_date 2014-06-05 _Entry.Original_release_date 2014-06-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 K. Curtice . J. . 19202 2 R. Platt . J. . 19202 3 J. Skalicky . J. . 19202 4 M. Horvath . P. . 19202 5 V. Twede . D. . 19202 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19202 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'TRANSPORT PROTEIN INHIBITOR' . 19202 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19202 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 19202 '1H chemical shifts' 37 19202 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 . . 2014-06-05 2013-04-29 original author . 19202 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M7R 'BMRB Entry Tracking System' 19202 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19202 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24508768 _Citation.Full_citation . _Citation.Title 'From molecular phylogeny towards differentiating pharmacology for NMDA receptor subtypes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full 'Toxicon : official journal of the International Society on Toxinology' _Citation.Journal_volume 81 _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 67 _Citation.Page_last 79 _Citation.Year 2014 _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 Randall Platt . J. . 19202 1 2 Kigen Curtice . J. . 19202 1 3 Vernon Twede . D. . 19202 1 4 Maren Watkins . . . 19202 1 5 Pawe Gruszczyski . . . 19202 1 6 Grzegorz Bulaj . . . 19202 1 7 Martin Horvath . P. . 19202 1 8 Baldomero Olivera . M. . 19202 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19202 _Assembly.ID 1 _Assembly.Name 'CONANTOKIN BK-B' _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 . _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 'CONANTOKIN BK-B' 1 $CONANTOKIN_BK-B A . yes native no no . . . 19202 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CONANTOKIN_BK-B _Entity.Sf_category entity _Entity.Sf_framecode CONANTOKIN_BK-B _Entity.Entry_ID 19202 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CONANTOKIN_BK-B _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GEXXYSXAIX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1156.056 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CON BK-B' . 19202 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 19202 1 2 . GLU . 19202 1 3 . CGU . 19202 1 4 . CGU . 19202 1 5 . TYR . 19202 1 6 . SER . 19202 1 7 . CGU . 19202 1 8 . ALA . 19202 1 9 . ILE . 19202 1 10 . NH2 . 19202 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19202 1 . GLU 2 2 19202 1 . CGU 3 3 19202 1 . CGU 4 4 19202 1 . TYR 5 5 19202 1 . SER 6 6 19202 1 . CGU 7 7 19202 1 . ALA 8 8 19202 1 . ILE 9 9 19202 1 . NH2 10 10 19202 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 19202 _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 $CONANTOKIN_BK-B . 101760 organism . 'Conus bocki' 'sea snail' . . Eukaryota Metazoa Conus bocki . . . . . . . . . . . . . . . . . . . . . 19202 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 19202 _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 $CONANTOKIN_BK-B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19202 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CGU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CGU _Chem_comp.Entry_ID 19202 _Chem_comp.ID CGU _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-CARBOXY-GLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CGU _Chem_comp.PDB_code CGU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-01-10 _Chem_comp.Modified_date 2014-01-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code CGU _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 _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 GLU _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 'C6 H9 N O6' _Chem_comp.Formula_weight 191.139 _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 C(C(C(=O)O)C(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 19202 CGU C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19202 CGU InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1 InChI InChI 1.03 19202 CGU N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 19202 CGU N[CH](CC(C(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.341 19202 CGU O=C(O)C(C(=O)O)CC(N)C(=O)O SMILES ACDLabs 10.04 19202 CGU UHBYWPGGCSDKFX-VKHMYHEASA-N InChIKey InChI 1.03 19202 CGU 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 '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 19202 CGU '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19202 CGU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 84.153 . 39.598 . 35.110 . -0.340 1.828 1.451 1 . 19202 CGU CA CA CA CA . C . . S 0 . . . 1 no no . . . . 84.103 . 40.544 . 36.215 . -0.320 0.360 1.436 2 . 19202 CGU C C C C . C . . N 0 . . . 1 no no . . . . 85.312 . 41.493 . 36.033 . 0.145 -0.150 2.775 3 . 19202 CGU O O O O . O . . N 0 . . . 1 no no . . . . 85.129 . 42.700 . 35.847 . 0.913 0.506 3.437 4 . 19202 CGU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 86.524 . 40.944 . 35.948 . -0.292 -1.334 3.231 5 . 19202 CGU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 84.084 . 39.812 . 37.571 . 0.634 -0.125 0.344 6 . 19202 CGU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 82.904 . 39.995 . 38.557 . 0.161 0.392 -1.015 7 . 19202 CGU CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 82.437 . 38.657 . 39.146 . 1.102 -0.085 -2.090 8 . 19202 CGU CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 81.785 . 40.785 . 37.909 . -1.226 -0.125 -1.294 9 . 19202 CGU OE11 OE11 OE11 OE1 . O . . N 0 . . . 0 no no . . . . 81.395 . 38.662 . 39.841 . 2.053 -0.771 -1.799 10 . 19202 CGU OE12 OE12 OE12 OE2 . O . . N 0 . . . 0 no no . . . . 83.104 . 37.615 . 38.942 . 0.883 0.249 -3.371 11 . 19202 CGU OE21 OE21 OE21 OE3 . O . . N 0 . . . 0 no no . . . . 80.951 . 40.183 . 37.202 . -1.779 -0.836 -0.489 12 . 19202 CGU OE22 OE22 OE22 OE4 . O . . N 0 . . . 0 no no . . . . 81.749 . 42.011 . 38.135 . -1.847 0.202 -2.438 13 . 19202 CGU H H H 1HN . H . . N 0 . . . 1 no no . . . . 83.356 . 38.972 . 35.229 . 0.603 2.129 1.641 14 . 19202 CGU HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 85.044 . 39.107 . 35.037 . -0.556 2.125 0.511 15 . 19202 CGU HA HA HA HA . H . . N 0 . . . 1 no no . . . . 83.162 . 41.143 . 36.211 . -1.324 -0.014 1.233 16 . 19202 CGU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 87.266 . 41.526 . 35.836 . 0.006 -1.661 4.091 17 . 19202 CGU HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 84.208 . 38.720 . 37.378 . 1.637 0.249 0.546 18 . 19202 CGU HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 85.028 . 40.057 . 38.110 . 0.649 -1.215 0.332 19 . 19202 CGU HG HG HG HG . H . . N 0 . . . 1 no no . . . . 83.262 . 40.593 . 39.426 . 0.146 1.482 -1.003 20 . 19202 CGU HE12 HE12 HE12 HE2 . H . . N 0 . . . 0 no no . . . . 82.814 . 36.786 . 39.306 . 1.486 -0.057 -4.061 21 . 19202 CGU HE22 HE22 HE22 HE4 . H . . N 0 . . . 0 no no . . . . 81.047 . 42.506 . 37.728 . -2.737 -0.129 -2.618 22 . 19202 CGU 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 CA no N 1 . 19202 CGU 2 . SING N H no N 2 . 19202 CGU 3 . SING N HN2 no N 3 . 19202 CGU 4 . SING CA C no N 4 . 19202 CGU 5 . SING CA CB no N 5 . 19202 CGU 6 . SING CA HA no N 6 . 19202 CGU 7 . DOUB C O no N 7 . 19202 CGU 8 . SING C OXT no N 8 . 19202 CGU 9 . SING OXT HXT no N 9 . 19202 CGU 10 . SING CB CG no N 10 . 19202 CGU 11 . SING CB HB2 no N 11 . 19202 CGU 12 . SING CB HB3 no N 12 . 19202 CGU 13 . SING CG CD1 no N 13 . 19202 CGU 14 . SING CG CD2 no N 14 . 19202 CGU 15 . SING CG HG no N 15 . 19202 CGU 16 . DOUB CD1 OE11 no N 16 . 19202 CGU 17 . SING CD1 OE12 no N 17 . 19202 CGU 18 . DOUB CD2 OE21 no N 18 . 19202 CGU 19 . SING CD2 OE22 no N 19 . 19202 CGU 20 . SING OE12 HE12 no N 20 . 19202 CGU 21 . SING OE22 HE22 no N 21 . 19202 CGU stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 19202 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 19202 NH2 N SMILES ACDLabs 10.04 19202 NH2 [NH2] SMILES CACTVS 3.341 19202 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19202 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19202 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19202 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19202 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 19202 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19202 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 19202 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19202 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19202 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 . 19202 NH2 2 . SING N HN2 no N 2 . 19202 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 19202 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.1 MM CONANTOKIN BK-B, 10 MM MES, 11 MM CALCIUM CHLORIDE, 90 H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 'CONANTOKIN BK-B' 'natural abundance' . . 1 $CONANTOKIN_BK-B . . 1.1 . . mM . . . . 19202 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 19202 1 3 'Calcium Chloride' 'natural abundance' . . . . . . 11 . . mM . . . . 19202 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19202 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19202 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 19202 _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 6.1 . pH 19202 1 pressure 1 . atm 19202 1 temperature 298 . K 19202 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19202 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'SCHWIETERS, KUSZEWSKI, TJ' . . 19202 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19202 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19202 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19202 _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 spectrometer_1 VARIAN INOVA . 900 . 1 $citations 19202 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 19202 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19202 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19202 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 19202 _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 $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $X-PLOR_NIH _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference _Chem_shift_reference.Entry_ID 19202 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19202 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19202 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19202 _Assigned_chem_shift_list.ID 1 _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 $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 '2D 1H-13C HSQC' . . . 19202 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 GLY HA2 H 1 3.883 . . 2 . . . A 1 GLY HA2 . 19202 1 2 . 1 1 1 1 GLY HA3 H 1 4.063 . . 2 . . . A 1 GLY HA3 . 19202 1 3 . 1 1 1 1 GLY CA C 13 44.492 . . 1 . . . A 1 GLY CA . 19202 1 4 . 1 1 2 2 GLU HA H 1 3.959 . . 1 . . . A 2 GLU HA . 19202 1 5 . 1 1 2 2 GLU HB2 H 1 2.116 . . 2 . . . A 2 GLU HB2 . 19202 1 6 . 1 1 2 2 GLU HB3 H 1 2.060 . . 2 . . . A 2 GLU HB3 . 19202 1 7 . 1 1 2 2 GLU HG2 H 1 2.370 . . 2 . . . A 2 GLU HG2 . 19202 1 8 . 1 1 2 2 GLU HG3 H 1 2.370 . . 2 . . . A 2 GLU HG3 . 19202 1 9 . 1 1 2 2 GLU CA C 13 60.163 . . 1 . . . A 2 GLU CA . 19202 1 10 . 1 1 2 2 GLU CB C 13 30.049 . . 1 . . . A 2 GLU CB . 19202 1 11 . 1 1 2 2 GLU CG C 13 36.784 . . 1 . . . A 2 GLU CG . 19202 1 12 . 1 1 3 3 CGU CA C 13 58.453 . . 1 . . . A 3 CGU CA . 19202 1 13 . 1 1 3 3 CGU CB C 13 31.973 . . 1 . . . A 3 CGU CB . 19202 1 14 . 1 1 3 3 CGU CG C 13 56.985 . . 1 . . . A 3 CGU CG . 19202 1 15 . 1 1 3 3 CGU HA H 1 4.289 . . 1 . . . A 3 CGU HA . 19202 1 16 . 1 1 3 3 CGU HB2 H 1 2.269 . . 2 . . . A 3 CGU HB2 . 19202 1 17 . 1 1 3 3 CGU HB3 H 1 2.198 . . 2 . . . A 3 CGU HB3 . 19202 1 18 . 1 1 3 3 CGU HG H 1 3.215 . . 1 . . . A 3 CGU HG . 19202 1 19 . 1 1 4 4 CGU CA C 13 57.547 . . 1 . . . A 4 CGU CA . 19202 1 20 . 1 1 4 4 CGU CB C 13 33.581 . . 1 . . . A 4 CGU CB . 19202 1 21 . 1 1 4 4 CGU CG C 13 58.832 . . 1 . . . A 4 CGU CG . 19202 1 22 . 1 1 4 4 CGU HA H 1 4.171 . . 1 . . . A 4 CGU HA . 19202 1 23 . 1 1 4 4 CGU HB2 H 1 2.223 . . 2 . . . A 4 CGU HB2 . 19202 1 24 . 1 1 4 4 CGU HB3 H 1 2.168 . . 2 . . . A 4 CGU HB3 . 19202 1 25 . 1 1 4 4 CGU HG H 1 3.416 . . 1 . . . A 4 CGU HG . 19202 1 26 . 1 1 5 5 TYR HA H 1 4.419 . . 1 . . . A 5 TYR HA . 19202 1 27 . 1 1 5 5 TYR HB2 H 1 3.144 . . 2 . . . A 5 TYR HB2 . 19202 1 28 . 1 1 5 5 TYR HB3 H 1 3.073 . . 2 . . . A 5 TYR HB3 . 19202 1 29 . 1 1 5 5 TYR CA C 13 60.722 . . 1 . . . A 5 TYR CA . 19202 1 30 . 1 1 5 5 TYR CB C 13 38.899 . . 1 . . . A 5 TYR CB . 19202 1 31 . 1 1 6 6 SER HA H 1 4.173 . . 1 . . . A 6 SER HA . 19202 1 32 . 1 1 6 6 SER CA C 13 61.198 . . 1 . . . A 6 SER CA . 19202 1 33 . 1 1 7 7 CGU CA C 13 58.080 . . 1 . . . A 7 CGU CA . 19202 1 34 . 1 1 7 7 CGU CB C 13 34.336 . . 1 . . . A 7 CGU CB . 19202 1 35 . 1 1 7 7 CGU CG C 13 57.183 . . 1 . . . A 7 CGU CG . 19202 1 36 . 1 1 7 7 CGU HA H 1 4.158 . . 1 . . . A 7 CGU HA . 19202 1 37 . 1 1 7 7 CGU HB2 H 1 2.289 . . 2 . . . A 7 CGU HB2 . 19202 1 38 . 1 1 7 7 CGU HB3 H 1 2.220 . . 2 . . . A 7 CGU HB3 . 19202 1 39 . 1 1 7 7 CGU HG H 1 3.417 . . 1 . . . A 7 CGU HG . 19202 1 40 . 1 1 8 8 ALA HA H 1 4.243 . . 1 . . . A 8 ALA HA . 19202 1 41 . 1 1 8 8 ALA HB1 H 1 1.445 . . 1 . . . A 8 ALA HB1 . 19202 1 42 . 1 1 8 8 ALA HB2 H 1 1.445 . . 1 . . . A 8 ALA HB2 . 19202 1 43 . 1 1 8 8 ALA HB3 H 1 1.445 . . 1 . . . A 8 ALA HB3 . 19202 1 44 . 1 1 8 8 ALA CA C 13 54.553 . . 1 . . . A 8 ALA CA . 19202 1 45 . 1 1 8 8 ALA CB C 13 19.689 . . 1 . . . A 8 ALA CB . 19202 1 46 . 1 1 9 9 ILE HA H 1 4.065 . . 1 . . . A 9 ILE HA . 19202 1 47 . 1 1 9 9 ILE HB H 1 1.811 . . 1 . . . A 9 ILE HB . 19202 1 48 . 1 1 9 9 ILE HG12 H 1 1.386 . . 1 . . . A 9 ILE HG12 . 19202 1 49 . 1 1 9 9 ILE HG13 H 1 1.154 . . 1 . . . A 9 ILE HG13 . 19202 1 50 . 1 1 9 9 ILE HG21 H 1 0.896 . . 1 . . . A 9 ILE HG21 . 19202 1 51 . 1 1 9 9 ILE HG22 H 1 0.838 . . 1 . . . A 9 ILE HG22 . 19202 1 52 . 1 1 9 9 ILE HG23 H 1 0.896 . . 1 . . . A 9 ILE HG23 . 19202 1 53 . 1 1 9 9 ILE HD11 H 1 0.797 . . 1 . . . A 9 ILE HD11 . 19202 1 54 . 1 1 9 9 ILE HD12 H 1 0.844 . . 1 . . . A 9 ILE HD12 . 19202 1 55 . 1 1 9 9 ILE HD13 H 1 0.797 . . 1 . . . A 9 ILE HD13 . 19202 1 56 . 1 1 9 9 ILE CA C 13 62.417 . . 1 . . . A 9 ILE CA . 19202 1 57 . 1 1 9 9 ILE CB C 13 39.400 . . 1 . . . A 9 ILE CB . 19202 1 58 . 1 1 9 9 ILE CG1 C 13 27.943 . . 1 . . . A 9 ILE CG1 . 19202 1 59 . 1 1 9 9 ILE CG2 C 13 18.189 . . 1 . . . A 9 ILE CG2 . 19202 1 60 . 1 1 9 9 ILE CD1 C 13 13.735 . . 1 . . . A 9 ILE CD1 . 19202 1 stop_ save_