data_25465 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25465 _Entry.Title ; ConRlBNQO ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-04 _Entry.Accession_date 2015-02-04 _Entry.Last_release_date 2015-06-15 _Entry.Original_release_date 2015-06-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yue Yuan . . . . 25465 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' . 25465 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conantokin . 25465 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25465 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 67 25465 '15N chemical shifts' 19 25465 '1H chemical shifts' 105 25465 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-02-11 2015-02-04 update BMRB 'update entry citation' 25465 1 . . 2015-06-15 2015-02-04 original author 'original release' 25465 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MYZ 'BMRB Entry Tracking System' 25465 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25465 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26048991 _Citation.Full_citation . _Citation.Title ; Hydroxyproline-induced Helical Disruption in Conantokin Rl-B Affects Subunit-selective Antagonistic Activities toward Ion Channels of N-Methyl-d-aspartate Receptors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 29 _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 18156 _Citation.Page_last 18172 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shailaja Kunda . . . . 25465 1 2 Yue Yuan . . . . 25465 1 3 Rashna Balsara . D. . . 25465 1 4 Jaroslav Zajicek . . . . 25465 1 5 Francis Castellino . J. . . 25465 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25465 _Assembly.ID 1 _Assembly.Name ConRlBNQO _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 entity 1 $entity A . yes native no no . . . 25465 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25465 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GEXXLAXNQXFARXLANX ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2113.162 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25465 1 2 2 GLU . 25465 1 3 3 CGU . 25465 1 4 4 CGU . 25465 1 5 5 LEU . 25465 1 6 6 ALA . 25465 1 7 7 CGU . 25465 1 8 8 ASN . 25465 1 9 9 GLN . 25465 1 10 10 CGU . 25465 1 11 11 PHE . 25465 1 12 12 ALA . 25465 1 13 13 ARG . 25465 1 14 14 CGU . 25465 1 15 15 LEU . 25465 1 16 16 ALA . 25465 1 17 17 ASN . 25465 1 18 18 NH2 . 25465 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 25465 1 . GLU 2 2 25465 1 . CGU 3 3 25465 1 . CGU 4 4 25465 1 . LEU 5 5 25465 1 . ALA 6 6 25465 1 . CGU 7 7 25465 1 . ASN 8 8 25465 1 . GLN 9 9 25465 1 . CGU 10 10 25465 1 . PHE 11 11 25465 1 . ALA 12 12 25465 1 . ARG 13 13 25465 1 . CGU 14 14 25465 1 . LEU 15 15 25465 1 . ALA 16 16 25465 1 . ASN 17 17 25465 1 . NH2 18 18 25465 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 25465 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 6491 organism . 'Conus geographus' 'geography cone' . . Eukaryota Metazoa Conus geographus . . . . . . . . . . . . . 25465 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 25465 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . 25465 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 25465 _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 25465 CGU C(C(C(=O)O)C(=O)O)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25465 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 25465 CGU N[C@@H](CC(C(O)=O)C(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 25465 CGU N[CH](CC(C(O)=O)C(O)=O)C(O)=O SMILES CACTVS 3.341 25465 CGU O=C(O)C(C(=O)O)CC(N)C(=O)O SMILES ACDLabs 10.04 25465 CGU UHBYWPGGCSDKFX-VKHMYHEASA-N InChIKey InChI 1.03 25465 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 25465 CGU '(3S)-3-aminopropane-1,1,3-tricarboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25465 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 . 25465 CGU CA CA CA CA . C . . S 0 . . . 1 no no . . . . 84.103 . 40.544 . 36.215 . -0.320 0.360 1.436 2 . 25465 CGU C C C C . C . . N 0 . . . 1 no no . . . . 85.312 . 41.493 . 36.033 . 0.145 -0.150 2.775 3 . 25465 CGU O O O O . O . . N 0 . . . 1 no no . . . . 85.129 . 42.700 . 35.847 . 0.913 0.506 3.437 4 . 25465 CGU OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 86.524 . 40.944 . 35.948 . -0.292 -1.334 3.231 5 . 25465 CGU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 84.084 . 39.812 . 37.571 . 0.634 -0.125 0.344 6 . 25465 CGU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 82.904 . 39.995 . 38.557 . 0.161 0.392 -1.015 7 . 25465 CGU CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 no no . . . . 82.437 . 38.657 . 39.146 . 1.102 -0.085 -2.090 8 . 25465 CGU CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 no no . . . . 81.785 . 40.785 . 37.909 . -1.226 -0.125 -1.294 9 . 25465 CGU OE11 OE11 OE11 OE1 . O . . N 0 . . . 0 no no . . . . 81.395 . 38.662 . 39.841 . 2.053 -0.771 -1.799 10 . 25465 CGU OE12 OE12 OE12 OE2 . O . . N 0 . . . 0 no no . . . . 83.104 . 37.615 . 38.942 . 0.883 0.249 -3.371 11 . 25465 CGU OE21 OE21 OE21 OE3 . O . . N 0 . . . 0 no no . . . . 80.951 . 40.183 . 37.202 . -1.779 -0.836 -0.489 12 . 25465 CGU OE22 OE22 OE22 OE4 . O . . N 0 . . . 0 no no . . . . 81.749 . 42.011 . 38.135 . -1.847 0.202 -2.438 13 . 25465 CGU H H H 1HN . H . . N 0 . . . 1 no no . . . . 83.356 . 38.972 . 35.229 . 0.603 2.129 1.641 14 . 25465 CGU HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 85.044 . 39.107 . 35.037 . -0.556 2.125 0.511 15 . 25465 CGU HA HA HA HA . H . . N 0 . . . 1 no no . . . . 83.162 . 41.143 . 36.211 . -1.324 -0.014 1.233 16 . 25465 CGU HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 87.266 . 41.526 . 35.836 . 0.006 -1.661 4.091 17 . 25465 CGU HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 84.208 . 38.720 . 37.378 . 1.637 0.249 0.546 18 . 25465 CGU HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 85.028 . 40.057 . 38.110 . 0.649 -1.215 0.332 19 . 25465 CGU HG HG HG HG . H . . N 0 . . . 1 no no . . . . 83.262 . 40.593 . 39.426 . 0.146 1.482 -1.003 20 . 25465 CGU HE12 HE12 HE12 HE2 . H . . N 0 . . . 0 no no . . . . 82.814 . 36.786 . 39.306 . 1.486 -0.057 -4.061 21 . 25465 CGU HE22 HE22 HE22 HE4 . H . . N 0 . . . 0 no no . . . . 81.047 . 42.506 . 37.728 . -2.737 -0.129 -2.618 22 . 25465 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 . 25465 CGU 2 . SING N H no N 2 . 25465 CGU 3 . SING N HN2 no N 3 . 25465 CGU 4 . SING CA C no N 4 . 25465 CGU 5 . SING CA CB no N 5 . 25465 CGU 6 . SING CA HA no N 6 . 25465 CGU 7 . DOUB C O no N 7 . 25465 CGU 8 . SING C OXT no N 8 . 25465 CGU 9 . SING OXT HXT no N 9 . 25465 CGU 10 . SING CB CG no N 10 . 25465 CGU 11 . SING CB HB2 no N 11 . 25465 CGU 12 . SING CB HB3 no N 12 . 25465 CGU 13 . SING CG CD1 no N 13 . 25465 CGU 14 . SING CG CD2 no N 14 . 25465 CGU 15 . SING CG HG no N 15 . 25465 CGU 16 . DOUB CD1 OE11 no N 16 . 25465 CGU 17 . SING CD1 OE12 no N 17 . 25465 CGU 18 . DOUB CD2 OE21 no N 18 . 25465 CGU 19 . SING CD2 OE22 no N 19 . 25465 CGU 20 . SING OE12 HE12 no N 20 . 25465 CGU 21 . SING OE22 HE22 no N 21 . 25465 CGU stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25465 _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 25465 NH2 N SMILES ACDLabs 10.04 25465 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25465 NH2 [NH2] SMILES CACTVS 3.341 25465 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25465 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25465 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25465 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 25465 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25465 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 . 25465 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25465 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25465 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 . 25465 NH2 2 . SING N HN2 no N 2 . 25465 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25465 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2.0 . . mM . . . . 25465 1 2 HEPES '[U-100% 2H]' . . . . . . 10 . . mM . . . . 25465 1 3 DSS 'natural abundance' . . . . . . 0.1 . . % . . . . 25465 1 4 'magnesium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 25465 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 25465 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25465 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25465 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 25465 _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 7 . pH 25465 1 pressure 1 . atm 25465 1 temperature 298 . K 25465 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25465 _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, Tjandra and Clore' . . 25465 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25465 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25465 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25465 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25465 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25465 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25465 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25465 3 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 25465 _Software.ID 4 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 25465 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25465 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25465 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25465 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25465 5 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 25465 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25465 _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 Bruker Avance . 800 . . . 25465 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 25465 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25465 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25465 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25465 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25465 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25465 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25465 _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 internal direct 1 . . . . . . . . . 25465 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 25465 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-1H NOESY' . . . 25465 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $X-PLOR_NIH . . 25465 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 3.9720 0.05 . 2 . . . A 1 GLY HA2 . 25465 1 2 . 1 1 1 1 GLY HA3 H 1 4.0370 0.05 . 2 . . . A 1 GLY HA3 . 25465 1 3 . 1 1 1 1 GLY CA C 13 43.372 0.20 . 1 . . . A 1 GLY CA . 25465 1 4 . 1 1 2 2 GLU HA H 1 4.0230 0.05 . 1 . . . A 2 GLU HA . 25465 1 5 . 1 1 2 2 GLU HB2 H 1 2.1040 0.05 . 2 . . . A 2 GLU HB2 . 25465 1 6 . 1 1 2 2 GLU HG2 H 1 2.3850 0.05 . 1 . . . A 2 GLU HG2 . 25465 1 7 . 1 1 2 2 GLU HG3 H 1 2.3850 0.05 . 1 . . . A 2 GLU HG3 . 25465 1 8 . 1 1 2 2 GLU C C 13 179.31 0.20 . 1 . . . A 2 GLU C . 25465 1 9 . 1 1 2 2 GLU CA C 13 60.110 0.20 . 1 . . . A 2 GLU CA . 25465 1 10 . 1 1 2 2 GLU CB C 13 29.570 0.20 . 1 . . . A 2 GLU CB . 25465 1 11 . 1 1 2 2 GLU CG C 13 36.510 0.20 . 1 . . . A 2 GLU CG . 25465 1 12 . 1 1 3 3 CGU C C 13 179.30 0.20 . 1 . . . A 3 CGU C . 25465 1 13 . 1 1 3 3 CGU CA C 13 57.355 0.20 . 1 . . . A 3 CGU CA . 25465 1 14 . 1 1 3 3 CGU CB C 13 30.160 0.20 . 1 . . . A 3 CGU CB . 25465 1 15 . 1 1 3 3 CGU CG C 13 54.154 0.20 . 1 . . . A 3 CGU CG . 25465 1 16 . 1 1 3 3 CGU H H 1 9.1420 0.05 . 1 . . . A 3 CGU H . 25465 1 17 . 1 1 3 3 CGU HA H 1 4.4640 0.05 . 1 . . . A 3 CGU HA . 25465 1 18 . 1 1 3 3 CGU HB2 H 1 2.1940 0.05 . 2 . . . A 3 CGU HB2 . 25465 1 19 . 1 1 3 3 CGU HB3 H 1 1.8880 0.05 . 2 . . . A 3 CGU HB3 . 25465 1 20 . 1 1 3 3 CGU HG H 1 3.5270 0.05 . 1 . . . A 3 CGU HG . 25465 1 21 . 1 1 3 3 CGU N N 15 121.02 0.30 . 1 . . . A 3 CGU N . 25465 1 22 . 1 1 4 4 CGU C C 13 178.71 0.20 . 1 . . . A 4 CGU C . 25465 1 23 . 1 1 4 4 CGU CA C 13 59.560 0.20 . 1 . . . A 4 CGU CA . 25465 1 24 . 1 1 4 4 CGU CB C 13 32.810 0.20 . 1 . . . A 4 CGU CB . 25465 1 25 . 1 1 4 4 CGU CG C 13 59.850 0.20 . 1 . . . A 4 CGU CG . 25465 1 26 . 1 1 4 4 CGU H H 1 7.8880 0.05 . 1 . . . A 4 CGU H . 25465 1 27 . 1 1 4 4 CGU HA H 1 3.9640 0.05 . 1 . . . A 4 CGU HA . 25465 1 28 . 1 1 4 4 CGU HB2 H 1 2.4500 0.05 . 2 . . . A 4 CGU HB2 . 25465 1 29 . 1 1 4 4 CGU HB3 H 1 2.0730 0.05 . 2 . . . A 4 CGU HB3 . 25465 1 30 . 1 1 4 4 CGU HG H 1 3.2390 0.05 . 1 . . . A 4 CGU HG . 25465 1 31 . 1 1 4 4 CGU N N 15 120.34 0.30 . 1 . . . A 4 CGU N . 25465 1 32 . 1 1 5 5 LEU H H 1 7.6430 0.05 . 1 . . . A 5 LEU H . 25465 1 33 . 1 1 5 5 LEU HA H 1 4.1330 0.05 . 1 . . . A 5 LEU HA . 25465 1 34 . 1 1 5 5 LEU HB2 H 1 1.8260 0.05 . 2 . . . A 5 LEU HB2 . 25465 1 35 . 1 1 5 5 LEU HB3 H 1 1.6550 0.05 . 2 . . . A 5 LEU HB3 . 25465 1 36 . 1 1 5 5 LEU HG H 1 1.7400 0.05 . 1 . . . A 5 LEU HG . 25465 1 37 . 1 1 5 5 LEU HD11 H 1 0.92900 0.05 . 2 . . . A 5 LEU HD11 . 25465 1 38 . 1 1 5 5 LEU HD12 H 1 0.92900 0.05 . 2 . . . A 5 LEU HD12 . 25465 1 39 . 1 1 5 5 LEU HD13 H 1 0.92900 0.05 . 2 . . . A 5 LEU HD13 . 25465 1 40 . 1 1 5 5 LEU HD21 H 1 0.89700 0.05 . 2 . . . A 5 LEU HD21 . 25465 1 41 . 1 1 5 5 LEU HD22 H 1 0.89700 0.05 . 2 . . . A 5 LEU HD22 . 25465 1 42 . 1 1 5 5 LEU HD23 H 1 0.89700 0.05 . 2 . . . A 5 LEU HD23 . 25465 1 43 . 1 1 5 5 LEU CA C 13 58.095 0.20 . 1 . . . A 5 LEU CA . 25465 1 44 . 1 1 5 5 LEU CB C 13 41.406 0.20 . 1 . . . A 5 LEU CB . 25465 1 45 . 1 1 5 5 LEU CG C 13 26.851 0.20 . 1 . . . A 5 LEU CG . 25465 1 46 . 1 1 5 5 LEU CD1 C 13 23.652 0.20 . 2 . . . A 5 LEU CD1 . 25465 1 47 . 1 1 5 5 LEU CD2 C 13 24.873 0.20 . 2 . . . A 5 LEU CD2 . 25465 1 48 . 1 1 5 5 LEU N N 15 119.14 0.30 . 1 . . . A 5 LEU N . 25465 1 49 . 1 1 6 6 ALA H H 1 7.9030 0.05 . 1 . . . A 6 ALA H . 25465 1 50 . 1 1 6 6 ALA HA H 1 4.1300 0.05 . 1 . . . A 6 ALA HA . 25465 1 51 . 1 1 6 6 ALA HB1 H 1 1.5220 0.05 . 1 . . . A 6 ALA HB1 . 25465 1 52 . 1 1 6 6 ALA HB2 H 1 1.5220 0.05 . 1 . . . A 6 ALA HB2 . 25465 1 53 . 1 1 6 6 ALA HB3 H 1 1.5220 0.05 . 1 . . . A 6 ALA HB3 . 25465 1 54 . 1 1 6 6 ALA C C 13 181.96 0.20 . 1 . . . A 6 ALA C . 25465 1 55 . 1 1 6 6 ALA CA C 13 55.467 0.20 . 1 . . . A 6 ALA CA . 25465 1 56 . 1 1 6 6 ALA CB C 13 17.932 0.20 . 1 . . . A 6 ALA CB . 25465 1 57 . 1 1 6 6 ALA N N 15 123.31 0.30 . 1 . . . A 6 ALA N . 25465 1 58 . 1 1 7 7 CGU C C 13 181.98 0.20 . 1 . . . A 7 CGU C . 25465 1 59 . 1 1 7 7 CGU CA C 13 57.990 0.20 . 1 . . . A 7 CGU CA . 25465 1 60 . 1 1 7 7 CGU CB C 13 32.080 0.20 . 1 . . . A 7 CGU CB . 25465 1 61 . 1 1 7 7 CGU CG C 13 53.234 0.20 . 1 . . . A 7 CGU CG . 25465 1 62 . 1 1 7 7 CGU H H 1 8.5070 0.05 . 1 . . . A 7 CGU H . 25465 1 63 . 1 1 7 7 CGU HA H 1 4.2540 0.05 . 1 . . . A 7 CGU HA . 25465 1 64 . 1 1 7 7 CGU HB2 H 1 2.4080 0.05 . 2 . . . A 7 CGU HB2 . 25465 1 65 . 1 1 7 7 CGU HB3 H 1 2.2390 0.05 . 1 . . . A 7 CGU HB3 . 25465 1 66 . 1 1 7 7 CGU HG H 1 3.7920 0.05 . 1 . . . A 7 CGU HG . 25465 1 67 . 1 1 7 7 CGU N N 15 119.73 0.30 . 1 . . . A 7 CGU N . 25465 1 68 . 1 1 8 8 ASN H H 1 8.2520 0.05 . 1 . . . A 8 ASN H . 25465 1 69 . 1 1 8 8 ASN HA H 1 4.6510 0.05 . 1 . . . A 8 ASN HA . 25465 1 70 . 1 1 8 8 ASN HB2 H 1 3.0140 0.05 . 2 . . . A 8 ASN HB2 . 25465 1 71 . 1 1 8 8 ASN HB3 H 1 2.9310 0.05 . 2 . . . A 8 ASN HB3 . 25465 1 72 . 1 1 8 8 ASN HD21 H 1 7.5730 0.05 . 2 . . . A 8 ASN HD21 . 25465 1 73 . 1 1 8 8 ASN HD22 H 1 7.0090 0.05 . 2 . . . A 8 ASN HD22 . 25465 1 74 . 1 1 8 8 ASN C C 13 180.12 0.20 . 1 . . . A 8 ASN C . 25465 1 75 . 1 1 8 8 ASN CA C 13 57.990 0.20 . 1 . . . A 8 ASN CA . 25465 1 76 . 1 1 8 8 ASN CB C 13 38.490 0.20 . 1 . . . A 8 ASN CB . 25465 1 77 . 1 1 8 8 ASN N N 15 119.48 0.30 . 1 . . . A 8 ASN N . 25465 1 78 . 1 1 8 8 ASN ND2 N 15 111.96 0.30 . 1 . . . A 8 ASN ND2 . 25465 1 79 . 1 1 9 9 GLN H H 1 8.5960 0.05 . 1 . . . A 9 GLN H . 25465 1 80 . 1 1 9 9 GLN HA H 1 4.1870 0.05 . 1 . . . A 9 GLN HA . 25465 1 81 . 1 1 9 9 GLN HB2 H 1 2.2950 0.05 . 2 . . . A 9 GLN HB2 . 25465 1 82 . 1 1 9 9 GLN HB3 H 1 2.1540 0.05 . 2 . . . A 9 GLN HB3 . 25465 1 83 . 1 1 9 9 GLN HG2 H 1 2.5870 0.05 . 2 . . . A 9 GLN HG2 . 25465 1 84 . 1 1 9 9 GLN HG3 H 1 2.4580 0.05 . 2 . . . A 9 GLN HG3 . 25465 1 85 . 1 1 9 9 GLN HE21 H 1 7.4490 0.05 . 2 . . . A 9 GLN HE21 . 25465 1 86 . 1 1 9 9 GLN HE22 H 1 6.8580 0.05 . 2 . . . A 9 GLN HE22 . 25465 1 87 . 1 1 9 9 GLN C C 13 178.44 0.20 . 1 . . . A 9 GLN C . 25465 1 88 . 1 1 9 9 GLN CA C 13 58.801 0.20 . 1 . . . A 9 GLN CA . 25465 1 89 . 1 1 9 9 GLN CB C 13 28.469 0.20 . 1 . . . A 9 GLN CB . 25465 1 90 . 1 1 9 9 GLN CG C 13 34.294 0.20 . 1 . . . A 9 GLN CG . 25465 1 91 . 1 1 9 9 GLN N N 15 121.31 0.30 . 1 . . . A 9 GLN N . 25465 1 92 . 1 1 9 9 GLN NE2 N 15 111.37 0.30 . 1 . . . A 9 GLN NE2 . 25465 1 93 . 1 1 10 10 CGU C C 13 178.93 0.20 . 1 . . . A 10 CGU C . 25465 1 94 . 1 1 10 10 CGU CA C 13 57.465 0.20 . 1 . . . A 10 CGU CA . 25465 1 95 . 1 1 10 10 CGU CB C 13 29.710 0.20 . 1 . . . A 10 CGU CB . 25465 1 96 . 1 1 10 10 CGU CG C 13 53.790 0.20 . 1 . . . A 10 CGU CG . 25465 1 97 . 1 1 10 10 CGU H H 1 8.1660 0.05 . 1 . . . A 10 CGU H . 25465 1 98 . 1 1 10 10 CGU HA H 1 4.6470 0.05 . 1 . . . A 10 CGU HA . 25465 1 99 . 1 1 10 10 CGU HB2 H 1 2.2160 0.05 . 2 . . . A 10 CGU HB2 . 25465 1 100 . 1 1 10 10 CGU HB3 H 1 2.1510 0.05 . 2 . . . A 10 CGU HB3 . 25465 1 101 . 1 1 10 10 CGU HG H 1 3.7010 0.05 . 1 . . . A 10 CGU HG . 25465 1 102 . 1 1 10 10 CGU N N 15 121.34 0.30 . 1 . . . A 10 CGU N . 25465 1 103 . 1 1 11 11 PHE H H 1 8.2710 0.05 . 1 . . . A 11 PHE H . 25465 1 104 . 1 1 11 11 PHE HA H 1 4.3770 0.05 . 1 . . . A 11 PHE HA . 25465 1 105 . 1 1 11 11 PHE HB2 H 1 3.3090 0.05 . 2 . . . A 11 PHE HB2 . 25465 1 106 . 1 1 11 11 PHE HB3 H 1 3.2230 0.05 . 2 . . . A 11 PHE HB3 . 25465 1 107 . 1 1 11 11 PHE HD1 H 1 7.3710 0.05 . 3 . . . A 11 PHE HD1 . 25465 1 108 . 1 1 11 11 PHE HE1 H 1 7.3710 0.05 . 3 . . . A 11 PHE HE1 . 25465 1 109 . 1 1 11 11 PHE HZ H 1 7.3150 0.05 . 1 . . . A 11 PHE HZ . 25465 1 110 . 1 1 11 11 PHE C C 13 178.16 0.20 . 1 . . . A 11 PHE C . 25465 1 111 . 1 1 11 11 PHE CA C 13 60.441 0.20 . 1 . . . A 11 PHE CA . 25465 1 112 . 1 1 11 11 PHE CB C 13 38.728 0.20 . 1 . . . A 11 PHE CB . 25465 1 113 . 1 1 11 11 PHE CD1 C 13 131.42 0.20 . 1 . . . A 11 PHE CD1 . 25465 1 114 . 1 1 11 11 PHE CD2 C 13 131.42 0.20 . 1 . . . A 11 PHE CD2 . 25465 1 115 . 1 1 11 11 PHE CE1 C 13 129.77 0.20 . 1 . . . A 11 PHE CE1 . 25465 1 116 . 1 1 11 11 PHE CE2 C 13 129.77 0.20 . 1 . . . A 11 PHE CE2 . 25465 1 117 . 1 1 11 11 PHE CZ C 13 131.59 0.20 . 1 . . . A 11 PHE CZ . 25465 1 118 . 1 1 11 11 PHE N N 15 122.48 0.30 . 1 . . . A 11 PHE N . 25465 1 119 . 1 1 12 12 ALA H H 1 7.8130 0.05 . 1 . . . A 12 ALA H . 25465 1 120 . 1 1 12 12 ALA HA H 1 3.9420 0.05 . 1 . . . A 12 ALA HA . 25465 1 121 . 1 1 12 12 ALA HB1 H 1 1.5150 0.05 . 1 . . . A 12 ALA HB1 . 25465 1 122 . 1 1 12 12 ALA HB2 H 1 1.5150 0.05 . 1 . . . A 12 ALA HB2 . 25465 1 123 . 1 1 12 12 ALA HB3 H 1 1.5150 0.05 . 1 . . . A 12 ALA HB3 . 25465 1 124 . 1 1 12 12 ALA C C 13 182.62 0.20 . 1 . . . A 12 ALA C . 25465 1 125 . 1 1 12 12 ALA CA C 13 55.031 0.20 . 1 . . . A 12 ALA CA . 25465 1 126 . 1 1 12 12 ALA CB C 13 17.832 0.20 . 1 . . . A 12 ALA CB . 25465 1 127 . 1 1 12 12 ALA N N 15 119.20 0.30 . 1 . . . A 12 ALA N . 25465 1 128 . 1 1 13 13 ARG H H 1 7.9450 0.05 . 1 . . . A 13 ARG H . 25465 1 129 . 1 1 13 13 ARG HA H 1 3.9150 0.05 . 1 . . . A 13 ARG HA . 25465 1 130 . 1 1 13 13 ARG HB2 H 1 1.9520 0.05 . 2 . . . A 13 ARG HB2 . 25465 1 131 . 1 1 13 13 ARG HB3 H 1 1.9520 0.05 . 2 . . . A 13 ARG HB3 . 25465 1 132 . 1 1 13 13 ARG HG2 H 1 1.6910 0.05 . 2 . . . A 13 ARG HG2 . 25465 1 133 . 1 1 13 13 ARG HG3 H 1 1.6910 0.05 . 2 . . . A 13 ARG HG3 . 25465 1 134 . 1 1 13 13 ARG HD2 H 1 3.3990 0.05 . 2 . . . A 13 ARG HD2 . 25465 1 135 . 1 1 13 13 ARG HD3 H 1 2.9870 0.05 . 2 . . . A 13 ARG HD3 . 25465 1 136 . 1 1 13 13 ARG C C 13 179.65 0.20 . 1 . . . A 13 ARG C . 25465 1 137 . 1 1 13 13 ARG CA C 13 59.692 0.20 . 1 . . . A 13 ARG CA . 25465 1 138 . 1 1 13 13 ARG CB C 13 30.320 0.20 . 1 . . . A 13 ARG CB . 25465 1 139 . 1 1 13 13 ARG CG C 13 27.390 0.20 . 1 . . . A 13 ARG CG . 25465 1 140 . 1 1 13 13 ARG CD C 13 42.320 0.20 . 1 . . . A 13 ARG CD . 25465 1 141 . 1 1 13 13 ARG N N 15 121.63 0.30 . 1 . . . A 13 ARG N . 25465 1 142 . 1 1 14 14 CGU CA C 13 58.331 0.20 . 1 . . . A 14 CGU CA . 25465 1 143 . 1 1 14 14 CGU CB C 13 31.880 0.20 . 1 . . . A 14 CGU CB . 25465 1 144 . 1 1 14 14 CGU CG C 13 53.561 0.20 . 1 . . . A 14 CGU CG . 25465 1 145 . 1 1 14 14 CGU H H 1 8.3870 0.05 . 1 . . . A 14 CGU H . 25465 1 146 . 1 1 14 14 CGU HA H 1 3.9810 0.05 . 1 . . . A 14 CGU HA . 25465 1 147 . 1 1 14 14 CGU HB2 H 1 2.4960 0.05 . 2 . . . A 14 CGU HB2 . 25465 1 148 . 1 1 14 14 CGU HB3 H 1 2.1380 0.05 . 2 . . . A 14 CGU HB3 . 25465 1 149 . 1 1 14 14 CGU HG H 1 3.7280 0.05 . 1 . . . A 14 CGU HG . 25465 1 150 . 1 1 14 14 CGU N N 15 119.06 0.30 . 1 . . . A 14 CGU N . 25465 1 151 . 1 1 15 15 LEU H H 1 7.9500 0.05 . 1 . . . A 15 LEU H . 25465 1 152 . 1 1 15 15 LEU HA H 1 3.9950 0.05 . 1 . . . A 15 LEU HA . 25465 1 153 . 1 1 15 15 LEU HB2 H 1 1.5470 0.05 . 2 . . . A 15 LEU HB2 . 25465 1 154 . 1 1 15 15 LEU HB3 H 1 1.5470 0.05 . 2 . . . A 15 LEU HB3 . 25465 1 155 . 1 1 15 15 LEU HG H 1 1.4710 0.05 . 1 . . . A 15 LEU HG . 25465 1 156 . 1 1 15 15 LEU HD11 H 1 0.76800 0.05 . 2 . . . A 15 LEU HD11 . 25465 1 157 . 1 1 15 15 LEU HD12 H 1 0.76800 0.05 . 2 . . . A 15 LEU HD12 . 25465 1 158 . 1 1 15 15 LEU HD13 H 1 0.76800 0.05 . 2 . . . A 15 LEU HD13 . 25465 1 159 . 1 1 15 15 LEU HD21 H 1 0.67200 0.05 . 2 . . . A 15 LEU HD21 . 25465 1 160 . 1 1 15 15 LEU HD22 H 1 0.67200 0.05 . 2 . . . A 15 LEU HD22 . 25465 1 161 . 1 1 15 15 LEU HD23 H 1 0.67200 0.05 . 2 . . . A 15 LEU HD23 . 25465 1 162 . 1 1 15 15 LEU C C 13 180.71 0.20 . 1 . . . A 15 LEU C . 25465 1 163 . 1 1 15 15 LEU CA C 13 57.311 0.20 . 1 . . . A 15 LEU CA . 25465 1 164 . 1 1 15 15 LEU CB C 13 42.111 0.20 . 1 . . . A 15 LEU CB . 25465 1 165 . 1 1 15 15 LEU CG C 13 26.614 0.20 . 1 . . . A 15 LEU CG . 25465 1 166 . 1 1 15 15 LEU CD1 C 13 23.504 0.20 . 1 . . . A 15 LEU CD1 . 25465 1 167 . 1 1 15 15 LEU CD2 C 13 24.775 0.20 . 1 . . . A 15 LEU CD2 . 25465 1 168 . 1 1 15 15 LEU N N 15 119.68 0.30 . 1 . . . A 15 LEU N . 25465 1 169 . 1 1 16 16 ALA H H 1 7.6840 0.05 . 1 . . . A 16 ALA H . 25465 1 170 . 1 1 16 16 ALA HA H 1 4.1740 0.05 . 1 . . . A 16 ALA HA . 25465 1 171 . 1 1 16 16 ALA HB1 H 1 1.4530 0.05 . 1 . . . A 16 ALA HB1 . 25465 1 172 . 1 1 16 16 ALA HB2 H 1 1.4530 0.05 . 1 . . . A 16 ALA HB2 . 25465 1 173 . 1 1 16 16 ALA HB3 H 1 1.4530 0.05 . 1 . . . A 16 ALA HB3 . 25465 1 174 . 1 1 16 16 ALA C C 13 178.62 0.20 . 1 . . . A 16 ALA C . 25465 1 175 . 1 1 16 16 ALA CA C 13 53.806 0.20 . 1 . . . A 16 ALA CA . 25465 1 176 . 1 1 16 16 ALA CB C 13 18.506 0.20 . 1 . . . A 16 ALA CB . 25465 1 177 . 1 1 16 16 ALA N N 15 120.40 0.30 . 1 . . . A 16 ALA N . 25465 1 178 . 1 1 17 17 ASN H H 1 7.7630 0.05 . 1 . . . A 17 ASN H . 25465 1 179 . 1 1 17 17 ASN HA H 1 4.6840 0.05 . 1 . . . A 17 ASN HA . 25465 1 180 . 1 1 17 17 ASN HB2 H 1 2.8850 0.05 . 2 . . . A 17 ASN HB2 . 25465 1 181 . 1 1 17 17 ASN HB3 H 1 2.7300 0.05 . 2 . . . A 17 ASN HB3 . 25465 1 182 . 1 1 17 17 ASN HD21 H 1 7.7070 0.05 . 2 . . . A 17 ASN HD21 . 25465 1 183 . 1 1 17 17 ASN HD22 H 1 6.8820 0.05 . 2 . . . A 17 ASN HD22 . 25465 1 184 . 1 1 17 17 ASN C C 13 178.61 0.20 . 1 . . . A 17 ASN C . 25465 1 185 . 1 1 17 17 ASN CA C 13 53.523 0.20 . 1 . . . A 17 ASN CA . 25465 1 186 . 1 1 17 17 ASN CB C 13 39.580 0.20 . 1 . . . A 17 ASN CB . 25465 1 187 . 1 1 17 17 ASN N N 15 116.87 0.30 . 1 . . . A 17 ASN N . 25465 1 188 . 1 1 17 17 ASN ND2 N 15 113.39 0.30 . 1 . . . A 17 ASN ND2 . 25465 1 189 . 1 1 18 18 NH2 HN1 H 1 7.2340 0.05 . 2 . . . A 18 NH2 HN1 . 25465 1 190 . 1 1 18 18 NH2 HN2 H 1 7.1970 0.05 . 2 . . . A 18 NH2 HN2 . 25465 1 191 . 1 1 18 18 NH2 N N 15 106.45 0.30 . 1 . . . A 18 NH2 N . 25465 1 stop_ save_