data_25490 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25490 _Entry.Title ; Structure of Conantokin Rl-B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-14 _Entry.Accession_date 2015-02-14 _Entry.Last_release_date 2015-06-15 _Entry.Original_release_date 2015-06-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _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.Entry_ID 1 Francis Castellino . . . 25490 2 Yue Yuan . . . 25490 3 Shailaja Kunda . . . 25490 4 Jaroslav Zajicek . . . 25490 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' . 25490 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 25490 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25490 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 25490 '15N chemical shifts' 18 25490 '1H chemical shifts' 113 25490 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 . . 2016-01-20 2015-02-14 update BMRB 'update entry citation' 25490 1 . . 2015-06-15 2015-02-14 original author 'original release' 25490 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MZK 'BMRB Entry Tracking System' 25490 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25490 _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 NMDA 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.Entry_ID _Citation_author.Citation_ID 1 Francis Castellino . . . 25490 1 2 Yue Yuan . . . 25490 1 3 Shailaja Kunda . . . 25490 1 4 Jaroslav Zajicek . . . 25490 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25490 _Assembly.ID 1 _Assembly.Name 'Conantokin Rl-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 Rl-B' 1 $entity A . yes native no no . . . 25490 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25490 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Conantokin_Rl-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 ; GEXXLAXKAXXFARXLANX ; _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 19 _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 2184.304 _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 . GLY . 25490 1 2 . GLU . 25490 1 3 . CGU . 25490 1 4 . CGU . 25490 1 5 . LEU . 25490 1 6 . ALA . 25490 1 7 . CGU . 25490 1 8 . LYS . 25490 1 9 . ALA . 25490 1 10 . HYP . 25490 1 11 . CGU . 25490 1 12 . PHE . 25490 1 13 . ALA . 25490 1 14 . ARG . 25490 1 15 . CGU . 25490 1 16 . LEU . 25490 1 17 . ALA . 25490 1 18 . ASN . 25490 1 19 . NH2 . 25490 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 25490 1 . GLU 2 2 25490 1 . CGU 3 3 25490 1 . CGU 4 4 25490 1 . LEU 5 5 25490 1 . ALA 6 6 25490 1 . CGU 7 7 25490 1 . LYS 8 8 25490 1 . ALA 9 9 25490 1 . HYP 10 10 25490 1 . CGU 11 11 25490 1 . PHE 12 12 25490 1 . ALA 13 13 25490 1 . ARG 14 14 25490 1 . CGU 15 15 25490 1 . LEU 16 16 25490 1 . ALA 17 17 25490 1 . ASN 18 18 25490 1 . NH2 19 19 25490 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 25490 _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 . 745791 organism . 'Conus rolani' gastropods . . Eukaryota Metazoa Conus rolani . . . . . . . . . . . . 'Asprella clade of venomous cone snails' 25490 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 25490 _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' . . . . . . . . . . . . . . . . 25490 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_GLA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GLA _Chem_comp.Entry_ID 25490 _Chem_comp.ID GLA _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA D-GALACTOSE' _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code GLA _Chem_comp.PDB_code GLA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GLA _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/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 . _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 H12 O6' _Chem_comp.Formula_weight 180.156 _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 8ABP _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(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25490 GLA C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25490 GLA InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1 InChI InChI 1.03 25490 GLA OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 25490 GLA OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 25490 GLA OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 25490 GLA WQZGKKKJIJFFOK-PHYPRBDBSA-N InChIKey InChI 1.03 25490 GLA 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 (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25490 GLA alpha-D-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 25490 GLA 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 C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 14.312 . 56.846 . 55.116 . 1.424 -0.489 -0.382 1 . 25490 GLA C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 12.873 . 57.140 . 54.749 . 0.392 -0.498 -1.512 2 . 25490 GLA C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 12.373 . 56.256 . 53.626 . -0.650 0.592 -1.244 3 . 25490 GLA C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . 13.334 . 56.364 . 52.401 . -1.222 0.387 0.163 4 . 25490 GLA C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 14.735 . 56.054 . 52.846 . -0.068 0.330 1.166 5 . 25490 GLA C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 15.685 . 56.357 . 51.684 . -0.630 0.161 2.579 6 . 25490 GLA O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 14.401 . 55.565 . 55.685 . 2.043 0.797 -0.316 7 . 25490 GLA O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.023 . 56.989 . 55.927 . 1.044 -0.242 -2.757 8 . 25490 GLA O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 11.068 . 56.630 . 53.244 . -1.700 0.498 -2.209 9 . 25490 GLA O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 13.184 . 57.694 . 51.793 . -1.958 -0.836 0.206 10 . 25490 GLA O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 15.135 . 56.882 . 53.922 . 0.783 -0.771 0.859 11 . 25490 GLA O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 16.890 . 55.781 . 52.074 . 0.446 0.112 3.517 12 . 25490 GLA H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 14.665 . 57.611 . 55.845 . 2.183 -1.246 -0.578 13 . 25490 GLA H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 12.827 . 58.192 . 54.382 . -0.097 -1.470 -1.550 14 . 25490 GLA H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 12.349 . 55.201 . 53.986 . -0.180 1.573 -1.309 15 . 25490 GLA H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 13.079 . 55.619 . 51.611 . -1.881 1.218 0.414 16 . 25490 GLA H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 14.766 . 54.985 . 53.164 . 0.504 1.256 1.112 17 . 25490 GLA H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 15.315 . 56.016 . 50.688 . -1.202 -0.764 2.634 18 . 25490 GLA H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 15.757 . 57.438 . 51.421 . -1.279 1.004 2.815 19 . 25490 GLA HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 15.304 . 55.380 . 55.915 . 2.688 0.760 0.403 20 . 25490 GLA HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 11.120 . 57.173 . 55.696 . 1.695 -0.947 -2.882 21 . 25490 GLA HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 10.754 . 56.075 . 52.539 . -1.293 0.620 -3.078 22 . 25490 GLA HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 13.769 . 57.759 . 51.047 . -2.669 -0.758 -0.443 23 . 25490 GLA HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 17.479 . 55.969 . 51.353 . 0.050 0.005 4.393 24 . 25490 GLA 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 C1 C2 no N 1 . 25490 GLA 2 . SING C1 O1 no N 2 . 25490 GLA 3 . SING C1 O5 no N 3 . 25490 GLA 4 . SING C1 H1 no N 4 . 25490 GLA 5 . SING C2 C3 no N 5 . 25490 GLA 6 . SING C2 O2 no N 6 . 25490 GLA 7 . SING C2 H2 no N 7 . 25490 GLA 8 . SING C3 C4 no N 8 . 25490 GLA 9 . SING C3 O3 no N 9 . 25490 GLA 10 . SING C3 H3 no N 10 . 25490 GLA 11 . SING C4 C5 no N 11 . 25490 GLA 12 . SING C4 O4 no N 12 . 25490 GLA 13 . SING C4 H4 no N 13 . 25490 GLA 14 . SING C5 C6 no N 14 . 25490 GLA 15 . SING C5 O5 no N 15 . 25490 GLA 16 . SING C5 H5 no N 16 . 25490 GLA 17 . SING C6 O6 no N 17 . 25490 GLA 18 . SING C6 H61 no N 18 . 25490 GLA 19 . SING C6 H62 no N 19 . 25490 GLA 20 . SING O1 HO1 no N 20 . 25490 GLA 21 . SING O2 HO2 no N 21 . 25490 GLA 22 . SING O3 HO3 no N 22 . 25490 GLA 23 . SING O4 HO4 no N 23 . 25490 GLA 24 . SING O6 HO6 no N 24 . 25490 GLA stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 25490 _Chem_comp.ID HYP _Chem_comp.Provenance PDB _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code HYP _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code HYP _Chem_comp.Number_atoms_all 18 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/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 PRO _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 HYDROXYPROLINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O3' _Chem_comp.Formula_weight 131.130 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBJ _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 C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25490 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25490 HYP InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 InChI InChI 1.03 25490 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 25490 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 25490 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 25490 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 25490 HYP 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 '(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25490 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 25490 HYP 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 . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 25490 HYP CA CA CA CA . C . . S 0 . . . 1 no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 25490 HYP C C C C . C . . N 0 . . . 1 no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 25490 HYP O O O O . O . . N 0 . . . 1 no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 25490 HYP CB CB CB CB . C . . N 0 . . . 1 no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 25490 HYP CG CG CG CG . C . . R 0 . . . 1 no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 25490 HYP CD CD CD CD . C . . N 0 . . . 1 no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 25490 HYP OD1 OD1 OD1 OD . O . . N 0 . . . 1 no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 25490 HYP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 25490 HYP H H H H . H . . N 0 . . . 1 no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 25490 HYP HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 25490 HYP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 25490 HYP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 25490 HYP HG HG HG HG . H . . N 0 . . . 1 no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 25490 HYP HD22 HD22 HD22 1HD . H . . N 0 . . . 0 no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 25490 HYP HD23 HD23 HD23 2HD . H . . N 0 . . . 0 no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 25490 HYP HD1 HD1 HD1 HOD . H . . N 0 . . . 1 no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 25490 HYP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 25490 HYP 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 . 25490 HYP 2 . SING N CD no N 2 . 25490 HYP 3 . SING N H no N 3 . 25490 HYP 4 . SING CA C no N 4 . 25490 HYP 5 . SING CA CB no N 5 . 25490 HYP 6 . SING CA HA no N 6 . 25490 HYP 7 . DOUB C O no N 7 . 25490 HYP 8 . SING C OXT no N 8 . 25490 HYP 9 . SING CB CG no N 9 . 25490 HYP 10 . SING CB HB2 no N 10 . 25490 HYP 11 . SING CB HB3 no N 11 . 25490 HYP 12 . SING CG CD no N 12 . 25490 HYP 13 . SING CG OD1 no N 13 . 25490 HYP 14 . SING CG HG no N 14 . 25490 HYP 15 . SING CD HD22 no N 15 . 25490 HYP 16 . SING CD HD23 no N 16 . 25490 HYP 17 . SING OD1 HD1 no N 17 . 25490 HYP 18 . SING OXT HXT no N 18 . 25490 HYP stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25490 _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 25490 NH2 N SMILES ACDLabs 10.04 25490 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25490 NH2 [NH2] SMILES CACTVS 3.341 25490 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25490 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25490 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25490 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 25490 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25490 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 . 25490 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25490 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25490 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 . 25490 NH2 2 . SING N HN2 no N 2 . 25490 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25490 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 25490 1 2 HEPES '[U-100% 2H]' . . . . . . 10 . . mM . . . . 25490 1 3 DSS 'natural abundance' . . . . . . 0.01 . . mg/mL . . . . 25490 1 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 25490 1 5 'magnesium chloride' 'natural abundance' . . . . . . 40 . . mM . . . . 25490 1 6 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 25490 1 7 H2O '[U-100% 2H]' . . . . . . 95 . . % . . . . 25490 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 25490 _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 'ionic strength' 10 . mM 25490 1 pH 7 . pH 25490 1 pressure 1 . atm 25490 1 temperature 298 . K 25490 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25490 _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' . . 25490 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25490 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25490 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25490 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25490 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25490 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25490 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25490 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25490 _Software.ID 4 _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' . . 25490 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25490 4 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 25490 _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 25490 _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 . . . 25490 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 25490 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25490 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25490 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25490 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25490 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25490 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 25490 _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 protons . . . . ppm 0 internal direct 1 . . . . . . . . . 25490 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 25490 _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 1 '2D 1H-1H TOCSY' . . . 25490 1 2 '2D DQF-COSY' . . . 25490 1 3 '2D 1H-1H NOESY' . . . 25490 1 4 '2D 1H-15N HSQC' . . . 25490 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 3.9600 0.05 . 2 . . . A 1 GLY HA2 . 25490 1 2 . 1 1 1 1 GLY HA3 H 1 4.0400 0.05 . 2 . . . A 1 GLY HA3 . 25490 1 3 . 1 1 1 1 GLY C C 13 171.32 0.2 . 1 . . . A 1 GLY C . 25490 1 4 . 1 1 1 1 GLY CA C 13 43.391 0.2 . 1 . . . A 1 GLY CA . 25490 1 5 . 1 1 2 2 GLU H H 1 9.0590 0.05 . 1 . . . A 2 GLU H . 25490 1 6 . 1 1 2 2 GLU HA H 1 4.0250 0.05 . 1 . . . A 2 GLU HA . 25490 1 7 . 1 1 2 2 GLU HB2 H 1 2.1010 0.05 . 2 . . . A 2 GLU HB2 . 25490 1 8 . 1 1 2 2 GLU HG2 H 1 2.3910 0.05 . 2 . . . A 2 GLU HG2 . 25490 1 9 . 1 1 2 2 GLU HG3 H 1 2.3600 0.05 . 2 . . . A 2 GLU HG3 . 25490 1 10 . 1 1 2 2 GLU C C 13 179.40 0.2 . 1 . . . A 2 GLU C . 25490 1 11 . 1 1 2 2 GLU CA C 13 60.006 0.2 . 1 . . . A 2 GLU CA . 25490 1 12 . 1 1 2 2 GLU CB C 13 29.592 0.2 . 1 . . . A 2 GLU CB . 25490 1 13 . 1 1 2 2 GLU CG C 13 36.401 0.2 . 1 . . . A 2 GLU CG . 25490 1 14 . 1 1 2 2 GLU N N 15 121.79 0.3 . 1 . . . A 2 GLU N . 25490 1 15 . 1 1 3 3 CGU C C 13 179.27 0.2 . 1 . . . A 3 CGU C . 25490 1 16 . 1 1 3 3 CGU CA C 13 57.517 0.2 . 1 . . . A 3 CGU CA . 25490 1 17 . 1 1 3 3 CGU CB C 13 30.120 0.2 . 1 . . . A 3 CGU CB . 25490 1 18 . 1 1 3 3 CGU CG C 13 54.306 0.2 . 1 . . . A 3 CGU CG . 25490 1 19 . 1 1 3 3 CGU H H 1 9.1470 0.05 . 1 . . . A 3 CGU H . 25490 1 20 . 1 1 3 3 CGU HA H 1 4.4310 0.05 . 1 . . . A 3 CGU HA . 25490 1 21 . 1 1 3 3 CGU HB2 H 1 2.1880 0.05 . 2 . . . A 3 CGU HB2 . 25490 1 22 . 1 1 3 3 CGU HB3 H 1 1.9030 0.05 . 2 . . . A 3 CGU HB3 . 25490 1 23 . 1 1 3 3 CGU HG H 1 3.5220 0.05 . 1 . . . A 3 CGU HG . 25490 1 24 . 1 1 3 3 CGU N N 15 121.19 0.3 . 1 . . . A 3 CGU N . 25490 1 25 . 1 1 4 4 CGU C C 13 179.71 0.2 . 1 . . . A 4 CGU C . 25490 1 26 . 1 1 4 4 CGU CA C 13 59.422 0.2 . 1 . . . A 4 CGU CA . 25490 1 27 . 1 1 4 4 CGU CB C 13 33.082 0.2 . 1 . . . A 4 CGU CB . 25490 1 28 . 1 1 4 4 CGU CG C 13 59.888 0.2 . 1 . . . A 4 CGU CG . 25490 1 29 . 1 1 4 4 CGU H H 1 7.8870 0.05 . 1 . . . A 4 CGU H . 25490 1 30 . 1 1 4 4 CGU HA H 1 3.9660 0.05 . 1 . . . A 4 CGU HA . 25490 1 31 . 1 1 4 4 CGU HB2 H 1 2.4480 0.05 . 2 . . . A 4 CGU HB2 . 25490 1 32 . 1 1 4 4 CGU HB3 H 1 2.0540 0.05 . 2 . . . A 4 CGU HB3 . 25490 1 33 . 1 1 4 4 CGU HG H 1 3.2400 0.05 . 1 . . . A 4 CGU HG . 25490 1 34 . 1 1 4 4 CGU N N 15 119.61 0.3 . 1 . . . A 4 CGU N . 25490 1 35 . 1 1 5 5 LEU H H 1 7.5060 0.05 . 1 . . . A 5 LEU H . 25490 1 36 . 1 1 5 5 LEU HA H 1 4.1110 0.05 . 1 . . . A 5 LEU HA . 25490 1 37 . 1 1 5 5 LEU HB2 H 1 1.5700 0.05 . 2 . . . A 5 LEU HB2 . 25490 1 38 . 1 1 5 5 LEU HB3 H 1 1.5700 0.05 . 2 . . . A 5 LEU HB3 . 25490 1 39 . 1 1 5 5 LEU HG H 1 1.7820 0.05 . 1 . . . A 5 LEU HG . 25490 1 40 . 1 1 5 5 LEU HD11 H 1 0.88000 0.05 . 2 . . . A 5 LEU HD11 . 25490 1 41 . 1 1 5 5 LEU HD12 H 1 0.88000 0.05 . 2 . . . A 5 LEU HD12 . 25490 1 42 . 1 1 5 5 LEU HD13 H 1 0.88000 0.05 . 2 . . . A 5 LEU HD13 . 25490 1 43 . 1 1 5 5 LEU HD21 H 1 0.90600 0.05 . 2 . . . A 5 LEU HD21 . 25490 1 44 . 1 1 5 5 LEU HD22 H 1 0.90600 0.05 . 2 . . . A 5 LEU HD22 . 25490 1 45 . 1 1 5 5 LEU HD23 H 1 0.90600 0.05 . 2 . . . A 5 LEU HD23 . 25490 1 46 . 1 1 5 5 LEU C C 13 179.81 0.2 . 1 . . . A 5 LEU C . 25490 1 47 . 1 1 5 5 LEU CA C 13 57.402 0.2 . 1 . . . A 5 LEU CA . 25490 1 48 . 1 1 5 5 LEU CB C 13 42.072 0.2 . 1 . . . A 5 LEU CB . 25490 1 49 . 1 1 5 5 LEU CG C 13 26.892 0.2 . 1 . . . A 5 LEU CG . 25490 1 50 . 1 1 5 5 LEU CD1 C 13 23.262 0.2 . 2 . . . A 5 LEU CD1 . 25490 1 51 . 1 1 5 5 LEU CD2 C 13 25.112 0.2 . 2 . . . A 5 LEU CD2 . 25490 1 52 . 1 1 5 5 LEU N N 15 118.46 0.3 . 1 . . . A 5 LEU N . 25490 1 53 . 1 1 6 6 ALA H H 1 7.9450 0.05 . 1 . . . A 6 ALA H . 25490 1 54 . 1 1 6 6 ALA HA H 1 4.1250 0.05 . 1 . . . A 6 ALA HA . 25490 1 55 . 1 1 6 6 ALA HB1 H 1 1.4980 0.05 . 1 . . . A 6 ALA HB1 . 25490 1 56 . 1 1 6 6 ALA HB2 H 1 1.4980 0.05 . 1 . . . A 6 ALA HB2 . 25490 1 57 . 1 1 6 6 ALA HB3 H 1 1.4980 0.05 . 1 . . . A 6 ALA HB3 . 25490 1 58 . 1 1 6 6 ALA C C 13 181.54 0.2 . 1 . . . A 6 ALA C . 25490 1 59 . 1 1 6 6 ALA CA C 13 55.162 0.2 . 1 . . . A 6 ALA CA . 25490 1 60 . 1 1 6 6 ALA CB C 13 17.902 0.2 . 1 . . . A 6 ALA CB . 25490 1 61 . 1 1 6 6 ALA N N 15 123.95 0.3 . 1 . . . A 6 ALA N . 25490 1 62 . 1 1 7 7 CGU C C 13 181.59 0.2 . 1 . . . A 7 CGU C . 25490 1 63 . 1 1 7 7 CGU CA C 13 57.552 0.2 . 1 . . . A 7 CGU CA . 25490 1 64 . 1 1 7 7 CGU CB C 13 32.639 0.2 . 1 . . . A 7 CGU CB . 25490 1 65 . 1 1 7 7 CGU CG C 13 54.150 0.2 . 1 . . . A 7 CGU CG . 25490 1 66 . 1 1 7 7 CGU H H 1 8.1630 0.05 . 1 . . . A 7 CGU H . 25490 1 67 . 1 1 7 7 CGU HA H 1 4.1500 0.05 . 1 . . . A 7 CGU HA . 25490 1 68 . 1 1 7 7 CGU HB2 H 1 2.3330 0.05 . 2 . . . A 7 CGU HB2 . 25490 1 69 . 1 1 7 7 CGU HB3 H 1 2.3020 0.05 . 2 . . . A 7 CGU HB3 . 25490 1 70 . 1 1 7 7 CGU HG H 1 3.7570 0.05 . 1 . . . A 7 CGU HG . 25490 1 71 . 1 1 7 7 CGU N N 15 117.56 0.3 . 1 . . . A 7 CGU N . 25490 1 72 . 1 1 8 8 LYS H H 1 7.3690 0.05 . 1 . . . A 8 LYS H . 25490 1 73 . 1 1 8 8 LYS HA H 1 4.3570 0.05 . 1 . . . A 8 LYS HA . 25490 1 74 . 1 1 8 8 LYS HB2 H 1 1.6310 0.05 . 2 . . . A 8 LYS HB2 . 25490 1 75 . 1 1 8 8 LYS HB3 H 1 1.5940 0.05 . 2 . . . A 8 LYS HB3 . 25490 1 76 . 1 1 8 8 LYS HG2 H 1 1.5400 0.05 . 2 . . . A 8 LYS HG2 . 25490 1 77 . 1 1 8 8 LYS HG3 H 1 1.4400 0.05 . 2 . . . A 8 LYS HG3 . 25490 1 78 . 1 1 8 8 LYS HD2 H 1 1.6880 0.05 . 2 . . . A 8 LYS HD2 . 25490 1 79 . 1 1 8 8 LYS HD3 H 1 1.6010 0.05 . 2 . . . A 8 LYS HD3 . 25490 1 80 . 1 1 8 8 LYS HE2 H 1 2.8960 0.05 . 2 . . . A 8 LYS HE2 . 25490 1 81 . 1 1 8 8 LYS HE3 H 1 2.8960 0.05 . 2 . . . A 8 LYS HE3 . 25490 1 82 . 1 1 8 8 LYS CA C 13 56.030 0.2 . 1 . . . A 8 LYS CA . 25490 1 83 . 1 1 8 8 LYS CB C 13 28.922 0.2 . 1 . . . A 8 LYS CB . 25490 1 84 . 1 1 8 8 LYS CG C 13 25.242 0.2 . 1 . . . A 8 LYS CG . 25490 1 85 . 1 1 8 8 LYS CD C 13 33.372 0.2 . 1 . . . A 8 LYS CD . 25490 1 86 . 1 1 8 8 LYS CE C 13 42.156 0.2 . 1 . . . A 8 LYS CE . 25490 1 87 . 1 1 8 8 LYS N N 15 116.82 0.3 . 1 . . . A 8 LYS N . 25490 1 88 . 1 1 9 9 ALA H H 1 7.6170 0.05 . 1 . . . A 9 ALA H . 25490 1 89 . 1 1 9 9 ALA HA H 1 4.4240 0.05 . 1 . . . A 9 ALA HA . 25490 1 90 . 1 1 9 9 ALA HB1 H 1 1.6100 0.05 . 1 . . . A 9 ALA HB1 . 25490 1 91 . 1 1 9 9 ALA HB2 H 1 1.6100 0.05 . 1 . . . A 9 ALA HB2 . 25490 1 92 . 1 1 9 9 ALA HB3 H 1 1.6100 0.05 . 1 . . . A 9 ALA HB3 . 25490 1 93 . 1 1 9 9 ALA C C 13 177.42 0.2 . 1 . . . A 9 ALA C . 25490 1 94 . 1 1 9 9 ALA CA C 13 55.981 0.2 . 1 . . . A 9 ALA CA . 25490 1 95 . 1 1 9 9 ALA CB C 13 16.593 0.2 . 1 . . . A 9 ALA CB . 25490 1 96 . 1 1 9 9 ALA N N 15 122.64 0.3 . 1 . . . A 9 ALA N . 25490 1 97 . 1 1 10 10 HYP CA C 13 64.381 0.2 . 1 . . . A 10 HYP CA . 25490 1 98 . 1 1 10 10 HYP CB C 13 38.658 0.2 . 1 . . . A 10 HYP CB . 25490 1 99 . 1 1 10 10 HYP CD C 13 58.292 0.2 . 1 . . . A 10 HYP CD . 25490 1 100 . 1 1 10 10 HYP HA H 1 4.5680 0.05 . 1 . . . A 10 HYP HA . 25490 1 101 . 1 1 10 10 HYP HB2 H 1 2.3900 0.05 . 2 . . . A 10 HYP HB2 . 25490 1 102 . 1 1 10 10 HYP HB3 H 1 2.1390 0.05 . 2 . . . A 10 HYP HB3 . 25490 1 103 . 1 1 10 10 HYP HD22 H 1 3.7850 0.05 . 2 . . . A 10 HYP HD22 . 25490 1 104 . 1 1 10 10 HYP HD23 H 1 3.8510 0.05 . 2 . . . A 10 HYP HD23 . 25490 1 105 . 1 1 10 10 HYP HG H 1 4.7010 0.05 . 1 . . . A 10 HYP HG . 25490 1 106 . 1 1 11 11 CGU C C 13 179.90 0.2 . 1 . . . A 11 CGU C . 25490 1 107 . 1 1 11 11 CGU CA C 13 57.350 0.2 . 1 . . . A 11 CGU CA . 25490 1 108 . 1 1 11 11 CGU CB C 13 30.112 0.2 . 1 . . . A 11 CGU CB . 25490 1 109 . 1 1 11 11 CGU CG C 13 53.836 0.2 . 1 . . . A 11 CGU CG . 25490 1 110 . 1 1 11 11 CGU H H 1 7.9610 0.05 . 1 . . . A 11 CGU H . 25490 1 111 . 1 1 11 11 CGU HA H 1 4.5910 0.05 . 1 . . . A 11 CGU HA . 25490 1 112 . 1 1 11 11 CGU HB2 H 1 2.1710 0.05 . 2 . . . A 11 CGU HB2 . 25490 1 113 . 1 1 11 11 CGU HB3 H 1 2.0100 0.05 . 2 . . . A 11 CGU HB3 . 25490 1 114 . 1 1 11 11 CGU HG H 1 3.6350 0.05 . 1 . . . A 11 CGU HG . 25490 1 115 . 1 1 11 11 CGU N N 15 120.25 0.3 . 1 . . . A 11 CGU N . 25490 1 116 . 1 1 12 12 PHE H H 1 8.3220 0.05 . 1 . . . A 12 PHE H . 25490 1 117 . 1 1 12 12 PHE HA H 1 4.5030 0.05 . 1 . . . A 12 PHE HA . 25490 1 118 . 1 1 12 12 PHE HB2 H 1 3.2260 0.05 . 2 . . . A 12 PHE HB2 . 25490 1 119 . 1 1 12 12 PHE HB3 H 1 3.1870 0.05 . 2 . . . A 12 PHE HB3 . 25490 1 120 . 1 1 12 12 PHE HD1 H 1 7.3210 0.05 . 3 . . . A 12 PHE HD1 . 25490 1 121 . 1 1 12 12 PHE HE1 H 1 7.3840 0.05 . 3 . . . A 12 PHE HE1 . 25490 1 122 . 1 1 12 12 PHE HZ H 1 7.2990 0.05 . 1 . . . A 12 PHE HZ . 25490 1 123 . 1 1 12 12 PHE C C 13 179.70 0.2 . 1 . . . A 12 PHE C . 25490 1 124 . 1 1 12 12 PHE CA C 13 59.370 0.2 . 1 . . . A 12 PHE CA . 25490 1 125 . 1 1 12 12 PHE CB C 13 38.122 0.2 . 1 . . . A 12 PHE CB . 25490 1 126 . 1 1 12 12 PHE CD1 C 13 124.41 0.2 . 1 . . . A 12 PHE CD1 . 25490 1 127 . 1 1 12 12 PHE CD2 C 13 124.41 0.2 . 1 . . . A 12 PHE CD2 . 25490 1 128 . 1 1 12 12 PHE CE1 C 13 131.58 0.2 . 1 . . . A 12 PHE CE1 . 25490 1 129 . 1 1 12 12 PHE CE2 C 13 131.58 0.2 . 1 . . . A 12 PHE CE2 . 25490 1 130 . 1 1 12 12 PHE CZ C 13 129.84 0.2 . 1 . . . A 12 PHE CZ . 25490 1 131 . 1 1 12 12 PHE N N 15 121.60 0.3 . 1 . . . A 12 PHE N . 25490 1 132 . 1 1 13 13 ALA H H 1 7.8930 0.05 . 1 . . . A 13 ALA H . 25490 1 133 . 1 1 13 13 ALA HA H 1 4.0780 0.05 . 1 . . . A 13 ALA HA . 25490 1 134 . 1 1 13 13 ALA HB1 H 1 1.5050 0.05 . 1 . . . A 13 ALA HB1 . 25490 1 135 . 1 1 13 13 ALA HB2 H 1 1.5050 0.05 . 1 . . . A 13 ALA HB2 . 25490 1 136 . 1 1 13 13 ALA HB3 H 1 1.5050 0.05 . 1 . . . A 13 ALA HB3 . 25490 1 137 . 1 1 13 13 ALA C C 13 180.61 0.2 . 1 . . . A 13 ALA C . 25490 1 138 . 1 1 13 13 ALA CA C 13 54.872 0.2 . 1 . . . A 13 ALA CA . 25490 1 139 . 1 1 13 13 ALA CB C 13 17.882 0.2 . 1 . . . A 13 ALA CB . 25490 1 140 . 1 1 13 13 ALA N N 15 119.95 0.3 . 1 . . . A 13 ALA N . 25490 1 141 . 1 1 14 14 ARG H H 1 7.8670 0.05 . 1 . . . A 14 ARG H . 25490 1 142 . 1 1 14 14 ARG HA H 1 3.9390 0.05 . 1 . . . A 14 ARG HA . 25490 1 143 . 1 1 14 14 ARG HB2 H 1 1.9600 0.05 . 2 . . . A 14 ARG HB2 . 25490 1 144 . 1 1 14 14 ARG HB3 H 1 1.9220 0.05 . 2 . . . A 14 ARG HB3 . 25490 1 145 . 1 1 14 14 ARG HG2 H 1 1.6930 0.05 . 2 . . . A 14 ARG HG2 . 25490 1 146 . 1 1 14 14 ARG HG3 H 1 1.4570 0.05 . 2 . . . A 14 ARG HG3 . 25490 1 147 . 1 1 14 14 ARG HD2 H 1 3.0030 0.05 . 2 . . . A 14 ARG HD2 . 25490 1 148 . 1 1 14 14 ARG HD3 H 1 3.0030 0.05 . 2 . . . A 14 ARG HD3 . 25490 1 149 . 1 1 14 14 ARG C C 13 179.75 0.2 . 1 . . . A 14 ARG C . 25490 1 150 . 1 1 14 14 ARG CA C 13 59.520 0.2 . 1 . . . A 14 ARG CA . 25490 1 151 . 1 1 14 14 ARG CB C 13 30.362 0.2 . 1 . . . A 14 ARG CB . 25490 1 152 . 1 1 14 14 ARG CG C 13 27.244 0.2 . 1 . . . A 14 ARG CG . 25490 1 153 . 1 1 14 14 ARG CD C 13 42.572 0.2 . 1 . . . A 14 ARG CD . 25490 1 154 . 1 1 14 14 ARG N N 15 122.07 0.3 . 1 . . . A 14 ARG N . 25490 1 155 . 1 1 15 15 CGU C C 13 179.44 0.2 . 1 . . . A 15 CGU C . 25490 1 156 . 1 1 15 15 CGU CA C 13 58.272 0.2 . 1 . . . A 15 CGU CA . 25490 1 157 . 1 1 15 15 CGU CB C 13 32.099 0.2 . 1 . . . A 15 CGU CB . 25490 1 158 . 1 1 15 15 CGU CG C 13 53.642 0.2 . 1 . . . A 15 CGU CG . 25490 1 159 . 1 1 15 15 CGU H H 1 8.4450 0.05 . 1 . . . A 15 CGU H . 25490 1 160 . 1 1 15 15 CGU HA H 1 4.0140 0.05 . 1 . . . A 15 CGU HA . 25490 1 161 . 1 1 15 15 CGU HB2 H 1 2.4910 0.05 . 2 . . . A 15 CGU HB2 . 25490 1 162 . 1 1 15 15 CGU HB3 H 1 2.2100 0.05 . 2 . . . A 15 CGU HB3 . 25490 1 163 . 1 1 15 15 CGU HG H 1 3.7260 0.05 . 1 . . . A 15 CGU HG . 25490 1 164 . 1 1 15 15 CGU N N 15 118.71 0.3 . 1 . . . A 15 CGU N . 25490 1 165 . 1 1 16 16 LEU H H 1 7.8740 0.05 . 1 . . . A 16 LEU H . 25490 1 166 . 1 1 16 16 LEU HA H 1 4.0940 0.05 . 1 . . . A 16 LEU HA . 25490 1 167 . 1 1 16 16 LEU HB2 H 1 1.5820 0.05 . 2 . . . A 16 LEU HB2 . 25490 1 168 . 1 1 16 16 LEU HB3 H 1 1.5820 0.05 . 2 . . . A 16 LEU HB3 . 25490 1 169 . 1 1 16 16 LEU HG H 1 1.6410 0.05 . 1 . . . A 16 LEU HG . 25490 1 170 . 1 1 16 16 LEU HD11 H 1 0.84400 0.05 . 2 . . . A 16 LEU HD11 . 25490 1 171 . 1 1 16 16 LEU HD12 H 1 0.84400 0.05 . 2 . . . A 16 LEU HD12 . 25490 1 172 . 1 1 16 16 LEU HD13 H 1 0.84400 0.05 . 2 . . . A 16 LEU HD13 . 25490 1 173 . 1 1 16 16 LEU HD21 H 1 0.73900 0.05 . 2 . . . A 16 LEU HD21 . 25490 1 174 . 1 1 16 16 LEU HD22 H 1 0.73900 0.05 . 2 . . . A 16 LEU HD22 . 25490 1 175 . 1 1 16 16 LEU HD23 H 1 0.73900 0.05 . 2 . . . A 16 LEU HD23 . 25490 1 176 . 1 1 16 16 LEU C C 13 180.71 0.2 . 1 . . . A 16 LEU C . 25490 1 177 . 1 1 16 16 LEU CA C 13 57.327 0.2 . 1 . . . A 16 LEU CA . 25490 1 178 . 1 1 16 16 LEU CB C 13 42.052 0.2 . 1 . . . A 16 LEU CB . 25490 1 179 . 1 1 16 16 LEU CG C 13 26.792 0.2 . 1 . . . A 16 LEU CG . 25490 1 180 . 1 1 16 16 LEU CD1 C 13 23.652 0.2 . 1 . . . A 16 LEU CD1 . 25490 1 181 . 1 1 16 16 LEU CD2 C 13 24.682 0.2 . 1 . . . A 16 LEU CD2 . 25490 1 182 . 1 1 16 16 LEU N N 15 119.60 0.3 . 1 . . . A 16 LEU N . 25490 1 183 . 1 1 17 17 ALA H H 1 7.7270 0.05 . 1 . . . A 17 ALA H . 25490 1 184 . 1 1 17 17 ALA HA H 1 4.1970 0.05 . 1 . . . A 17 ALA HA . 25490 1 185 . 1 1 17 17 ALA HB1 H 1 1.4690 0.05 . 1 . . . A 17 ALA HB1 . 25490 1 186 . 1 1 17 17 ALA HB2 H 1 1.4690 0.05 . 1 . . . A 17 ALA HB2 . 25490 1 187 . 1 1 17 17 ALA HB3 H 1 1.4690 0.05 . 1 . . . A 17 ALA HB3 . 25490 1 188 . 1 1 17 17 ALA C C 13 178.61 0.2 . 1 . . . A 17 ALA C . 25490 1 189 . 1 1 17 17 ALA CA C 13 53.742 0.2 . 1 . . . A 17 ALA CA . 25490 1 190 . 1 1 17 17 ALA CB C 13 18.506 0.2 . 1 . . . A 17 ALA CB . 25490 1 191 . 1 1 17 17 ALA N N 15 120.70 0.3 . 1 . . . A 17 ALA N . 25490 1 192 . 1 1 18 18 ASN H H 1 7.7970 0.05 . 1 . . . A 18 ASN H . 25490 1 193 . 1 1 18 18 ASN HA H 1 4.6600 0.05 . 1 . . . A 18 ASN HA . 25490 1 194 . 1 1 18 18 ASN HB2 H 1 2.8920 0.05 . 2 . . . A 18 ASN HB2 . 25490 1 195 . 1 1 18 18 ASN HB3 H 1 2.7460 0.05 . 2 . . . A 18 ASN HB3 . 25490 1 196 . 1 1 18 18 ASN HD21 H 1 7.7130 0.05 . 2 . . . A 18 ASN HD21 . 25490 1 197 . 1 1 18 18 ASN HD22 H 1 6.8950 0.05 . 2 . . . A 18 ASN HD22 . 25490 1 198 . 1 1 18 18 ASN C C 13 177.60 0.2 . 1 . . . A 18 ASN C . 25490 1 199 . 1 1 18 18 ASN CA C 13 53.395 0.2 . 1 . . . A 18 ASN CA . 25490 1 200 . 1 1 18 18 ASN CB C 13 39.572 0.2 . 1 . . . A 18 ASN CB . 25490 1 201 . 1 1 18 18 ASN N N 15 116.93 0.3 . 1 . . . A 18 ASN N . 25490 1 202 . 1 1 18 18 ASN ND2 N 15 113.38 0.3 . 1 . . . A 18 ASN ND2 . 25490 1 203 . 1 1 19 19 NH2 HN1 H 1 7.2540 0.05 . 2 . . . A 19 NH2 HN1 . 25490 1 204 . 1 1 19 19 NH2 HN2 H 1 7.2200 0.05 . 2 . . . A 19 NH2 HN2 . 25490 1 205 . 1 1 19 19 NH2 N N 15 106.54 0.3 . 1 . . . A 19 NH2 N . 25490 1 stop_ save_