data_15056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15056 _Entry.Title ; Antiamoebin-I in methanol solution - rapid exchange between right- and left-handed 3-10-helical conformations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-28 _Entry.Accession_date 2006-11-28 _Entry.Last_release_date 2007-10-16 _Entry.Original_release_date 2007-10-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Zakhar Shenkarev . . . 15056 2 Alexander Paramonov . . . 15056 3 Kirill Nadezhdin . . . 15056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 15056 '15N chemical shifts' 14 15056 '1H chemical shifts' 80 15056 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2007-10-16 2006-11-28 original author . 15056 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15056 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17589862 _Citation.Full_citation . _Citation.Title 'Antiamoebin I in methanol solution: rapid exchange between right-handed and left-handed 3(10)-helical conformations' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Biodivers.' _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue 6 _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 1219 _Citation.Page_last 1242 _Citation.Year 2007 _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 Zakhar Shenkarev Z. O. . 15056 1 2 Alexander Paramonov A. S. . 15056 1 3 Kirill Nadezhdin K. D. . 15056 1 4 E. Bocharov E. V. . 15056 1 5 I. Kudelina I. A. . 15056 1 6 D. Skladnev D. A. . 15056 1 7 A. Tagaev A. A. . 15056 1 8 Z. Yakimenko Z. A. . 15056 1 9 T. Ovchinnikova T. V. . 15056 1 10 A. Arseniev A. S. . 15056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15056 _Assembly.ID 1 _Assembly.Name 'Antiamoebin-I (single chain polypeptide without ligands)' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 Aam-I 1 $Aam-I A . yes native no no . . . 15056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Aam-I _Entity.Sf_category entity _Entity.Sf_framecode Aam-I _Entity.Entry_ID 15056 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Aam-I _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XFXXXXGLXXXQXXXPX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; full sequence - FUUUJGLUUOQJOUPFoh U=AIB (a-aminoisobutyric acid), J=DIV (D-isovaline), O=HYP acetylted N-terminus and a C-terminal a-amino alcohol ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 10 ACE . 15056 1 2 11 PHE . 15056 1 3 12 AIB . 15056 1 4 13 AIB . 15056 1 5 14 AIB . 15056 1 6 15 DIV . 15056 1 7 16 GLY . 15056 1 8 17 LEU . 15056 1 9 18 AIB . 15056 1 10 19 AIB . 15056 1 11 20 HYP . 15056 1 12 21 GLN . 15056 1 13 22 DIV . 15056 1 14 23 HYP . 15056 1 15 24 AIB . 15056 1 16 25 PRO . 15056 1 17 26 PHL . 15056 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 15056 1 . PHE 2 2 15056 1 . AIB 3 3 15056 1 . AIB 4 4 15056 1 . AIB 5 5 15056 1 . DIV 6 6 15056 1 . GLY 7 7 15056 1 . LEU 8 8 15056 1 . AIB 9 9 15056 1 . AIB 10 10 15056 1 . HYP 11 11 15056 1 . GLN 12 12 15056 1 . DIV 13 13 15056 1 . HYP 14 14 15056 1 . AIB 15 15 15056 1 . PRO 16 16 15056 1 . PHL 17 17 15056 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 15056 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Aam-I . 45245 organism . 'Emericellopsis minima' 'Emericellopsis minima' . . Eukaryota Fungi Emericellopsis minima . . . . . . . . . . . . . . . . . . . . . 15056 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 15056 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Aam-I . 'purified from the natural source' 'Emerisellopsis minima' . . . . . 'VCM F-1483' . . . . . . . . . . . . . . . . . . . . . . 15056 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 15056 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:06:17 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 15056 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 15056 ACE CC=O SMILES_CANONICAL CACTVS 3.341 15056 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15056 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 15056 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 15056 ACE O=CC SMILES ACDLabs 10.04 15056 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 15056 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15056 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 15056 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 15056 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 15056 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 15056 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 15056 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 15056 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 15056 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 15056 ACE 2 . SING C CH3 no N 2 . 15056 ACE 3 . SING C H no N 3 . 15056 ACE 4 . SING CH3 H1 no N 4 . 15056 ACE 5 . SING CH3 H2 no N 5 . 15056 ACE 6 . SING CH3 H3 no N 6 . 15056 ACE stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 15056 _Chem_comp.ID AIB _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:06:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15056 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15056 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 15056 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15056 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 15056 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 15056 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 15056 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15056 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 15056 AIB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 15056 AIB CA . CA . . C . . N 0 . . . . no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 15056 AIB C . C . . C . . N 0 . . . . no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 15056 AIB O . O . . O . . N 0 . . . . no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 15056 AIB OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 15056 AIB CB1 . CB1 . . C . . N 0 . . . . no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 15056 AIB CB2 . CB2 . . C . . N 0 . . . . no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 15056 AIB H . H . . H . . N 0 . . . . no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 15056 AIB H2 . H2 . . H . . N 0 . . . . no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 15056 AIB HO2 . HO2 . . H . . N 0 . . . . no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 15056 AIB HB11 . HB11 . . H . . N 0 . . . . no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 15056 AIB HB12 . HB12 . . H . . N 0 . . . . no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 15056 AIB HB13 . HB13 . . H . . N 0 . . . . no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 15056 AIB HB21 . HB21 . . H . . N 0 . . . . no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 15056 AIB HB22 . HB22 . . H . . N 0 . . . . no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 15056 AIB HB23 . HB23 . . H . . N 0 . . . . no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 15056 AIB 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 . 15056 AIB 2 . SING N H no N 2 . 15056 AIB 3 . SING N H2 no N 3 . 15056 AIB 4 . SING CA C no N 4 . 15056 AIB 5 . SING CA CB1 no N 5 . 15056 AIB 6 . SING CA CB2 no N 6 . 15056 AIB 7 . DOUB C O no N 7 . 15056 AIB 8 . SING C OXT no N 8 . 15056 AIB 9 . SING OXT HO2 no N 9 . 15056 AIB 10 . SING CB1 HB11 no N 10 . 15056 AIB 11 . SING CB1 HB12 no N 11 . 15056 AIB 12 . SING CB1 HB13 no N 12 . 15056 AIB 13 . SING CB2 HB21 no N 13 . 15056 AIB 14 . SING CB2 HB22 no N 14 . 15056 AIB 15 . SING CB2 HB23 no N 15 . 15056 AIB stop_ save_ save_chem_comp_DIV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DIV _Chem_comp.Entry_ID 15056 _Chem_comp.ID DIV _Chem_comp.Provenance . _Chem_comp.Name D-ISOVALINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DIV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code DIV _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 N O2' _Chem_comp.Formula_weight 117.146 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1JOH _Chem_comp.Processing_site PDBe _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:07:32 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC[C@](C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15056 DIV CCC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15056 DIV CC[C](C)(N)C(O)=O SMILES CACTVS 3.341 15056 DIV CC[C@@](C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15056 DIV GCHPUFAZSONQIV-RXMQYKEDSA-N InChIKey InChI 1.03 15056 DIV InChI=1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/t5-/m1/s1 InChI InChI 1.03 15056 DIV O=C(O)C(N)(C)CC SMILES ACDLabs 10.04 15056 DIV 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 '(2R)-2-amino-2-methyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15056 DIV D-isovaline 'SYSTEMATIC NAME' ACDLabs 10.04 15056 DIV stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . -4.148 . 11.862 . 7.933 . 0.419 1.403 -0.780 1 . 15056 DIV CA . CA . . C . . R 0 . . . . no no . . . . -5.419 . 11.605 . 8.616 . 0.231 0.232 0.088 2 . 15056 DIV CB1 . CB1 . . C . . N 0 . . . . no no . . . . -6.309 . 10.714 . 7.757 . 1.193 -0.879 -0.339 3 . 15056 DIV CG1 . CG1 . . C . . N 0 . . . . no no . . . . -5.691 . 9.373 . 7.401 . 2.634 -0.380 -0.219 4 . 15056 DIV CB2 . CB2 . . C . . N 0 . . . . no no . . . . -5.067 . 10.879 . 9.967 . 0.516 0.623 1.539 5 . 15056 DIV C . C . . C . . N 0 . . . . no no . . . . -6.229 . 12.824 . 8.969 . -1.189 -0.259 -0.031 6 . 15056 DIV O . O . . O . . N 0 . . . . no no . . . . -7.475 . 12.754 . 8.957 . -1.426 -1.442 0.031 7 . 15056 DIV OXT . OXT . . O . . N 0 . . . . no yes . . . . . . . . . . -2.190 0.618 -0.206 8 . 15056 DIV H . H . . H . . N 0 . . . . no no . . . . -4.305 . 11.921 . 6.947 . 1.401 1.632 -0.749 9 . 15056 DIV H2 . H2 . . H . . N 0 . . . . no yes . . . . -3.762 . 12.724 . 8.261 . 0.221 1.100 -1.722 10 . 15056 DIV HB11 . HB11 . . H . . N 0 . . . . no no . . . . -7.236 . 10.521 . 8.317 . 0.990 -1.157 -1.374 11 . 15056 DIV HB12 . HB12 . . H . . N 0 . . . . no no . . . . -6.476 . 11.249 . 6.810 . 1.053 -1.747 0.304 12 . 15056 DIV HG11 . HG11 . . H . . N 0 . . . . no no . . . . -5.542 . 9.315 . 6.313 . 2.773 0.488 -0.862 13 . 15056 DIV HG12 . HG12 . . H . . N 0 . . . . no no . . . . -4.721 . 9.270 . 7.910 . 2.837 -0.102 0.816 14 . 15056 DIV HG13 . HG13 . . H . . N 0 . . . . no no . . . . -6.363 . 8.563 . 7.722 . 3.319 -1.172 -0.523 15 . 15056 DIV HB21 . HB21 . . H . . N 0 . . . . no no . . . . -4.985 . 9.796 . 9.791 . 1.543 0.978 1.625 16 . 15056 DIV HB22 . HB22 . . H . . N 0 . . . . no no . . . . -4.110 . 11.262 . 10.350 . -0.169 1.414 1.844 17 . 15056 DIV HB23 . HB23 . . H . . N 0 . . . . no no . . . . -5.861 . 11.071 . 10.704 . 0.376 -0.246 2.183 18 . 15056 DIV HXT . HXT . . H . . N 0 . . . . no yes . . . . . . . . . . -3.101 0.303 -0.282 19 . 15056 DIV 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 . 15056 DIV 2 . SING N H no N 2 . 15056 DIV 3 . SING N H2 no N 3 . 15056 DIV 4 . SING CA CB1 no N 4 . 15056 DIV 5 . SING CA CB2 no N 5 . 15056 DIV 6 . SING CA C no N 6 . 15056 DIV 7 . SING CB1 CG1 no N 7 . 15056 DIV 8 . SING CB1 HB11 no N 8 . 15056 DIV 9 . SING CB1 HB12 no N 9 . 15056 DIV 10 . SING CG1 HG11 no N 10 . 15056 DIV 11 . SING CG1 HG12 no N 11 . 15056 DIV 12 . SING CG1 HG13 no N 12 . 15056 DIV 13 . SING CB2 HB21 no N 13 . 15056 DIV 14 . SING CB2 HB22 no N 14 . 15056 DIV 15 . SING CB2 HB23 no N 15 . 15056 DIV 16 . DOUB C O no N 16 . 15056 DIV 17 . SING C OXT no N 17 . 15056 DIV 18 . SING OXT HXT no N 18 . 15056 DIV stop_ save_ save_chem_comp_HYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HYP _Chem_comp.Entry_ID 15056 _Chem_comp.ID HYP _Chem_comp.Provenance . _Chem_comp.Name 4-HYDROXYPROLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code HYP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:08:08 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1C(CNC1C(=O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 15056 HYP C1[C@H](CN[C@@H]1C(=O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15056 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 15056 HYP O[C@H]1CN[C@@H](C1)C(O)=O SMILES_CANONICAL CACTVS 3.341 15056 HYP O[CH]1CN[CH](C1)C(O)=O SMILES CACTVS 3.341 15056 HYP O=C(O)C1NCC(O)C1 SMILES ACDLabs 10.04 15056 HYP PMMYEEVYMWASQN-DMTCNVIQSA-N InChIKey InChI 1.03 15056 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 15056 HYP (4R)-4-hydroxy-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 15056 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 0 . . . . no no . . . . -3.366 . 16.585 . 44.188 . 0.168 1.360 -0.282 1 . 15056 HYP CA . CA . . C . . S 0 . . . . no no . . . . -2.955 . 15.768 . 43.044 . -0.384 -0.003 -0.493 2 . 15056 HYP C . C . . C . . N 0 . . . . no no . . . . -1.447 . 15.609 . 43.030 . -1.811 -0.072 -0.013 3 . 15056 HYP O . O . . O . . N 0 . . . . no no . . . . -0.722 . 16.484 . 43.503 . -2.233 0.764 0.750 4 . 15056 HYP CB . CB . . C . . N 0 . . . . no no . . . . -3.408 . 16.578 . 41.829 . 0.515 -0.924 0.359 5 . 15056 HYP CG . CG . . C . . R 0 . . . . no no . . . . -4.437 . 17.482 . 42.330 . 1.847 -0.159 0.505 6 . 15056 HYP CD . CD . . C . . N 0 . . . . no no . . . . -4.068 . 17.803 . 43.753 . 1.640 1.159 -0.271 7 . 15056 HYP OD1 . OD1 . . O . . N 0 . . . . no no . . . . -5.693 . 16.815 . 42.294 . 2.917 -0.911 -0.071 8 . 15056 HYP OXT . OXT . . O . . N 0 . . . . no yes . . . . -0.976 . 14.502 . 42.469 . -2.614 -1.063 -0.433 9 . 15056 HYP H . H . . H . . N 0 . . . . no yes . . . . -3.980 . 16.047 . 44.765 . -0.107 1.981 -1.028 10 . 15056 HYP HA . HA . . H . . N 0 . . . . no no . . . . -3.385 . 14.756 . 43.068 . -0.325 -0.278 -1.546 11 . 15056 HYP HB2 . HB2 . . H . . N 0 . . . . no no . . . . -2.567 . 17.141 . 41.398 . 0.066 -1.092 1.337 12 . 15056 HYP HB3 . HB3 . . H . . N 0 . . . . no no . . . . -3.790 . 15.930 . 41.026 . 0.678 -1.873 -0.153 13 . 15056 HYP HG . HG . . H . . N 0 . . . . no no . . . . -4.508 . 18.399 . 41.726 . 2.052 0.048 1.555 14 . 15056 HYP HD22 . HD22 . . H . . N 0 . . . . no no . . . . -4.956 . 18.005 . 44.370 . 2.018 1.065 -1.289 15 . 15056 HYP HD23 . HD23 . . H . . N 0 . . . . no no . . . . -3.457 . 18.713 . 43.848 . 2.132 1.985 0.243 16 . 15056 HYP HD1 . HD1 . . H . . N 0 . . . . no no . . . . -5.999 . 16.666 . 43.181 . 3.780 -0.479 -0.009 17 . 15056 HYP HXT . HXT . . H . . N 0 . . . . no yes . . . . -0.027 . 14.511 . 42.499 . -3.520 -1.066 -0.098 18 . 15056 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 . 15056 HYP 2 . SING N CD no N 2 . 15056 HYP 3 . SING N H no N 3 . 15056 HYP 4 . SING CA C no N 4 . 15056 HYP 5 . SING CA CB no N 5 . 15056 HYP 6 . SING CA HA no N 6 . 15056 HYP 7 . DOUB C O no N 7 . 15056 HYP 8 . SING C OXT no N 8 . 15056 HYP 9 . SING CB CG no N 9 . 15056 HYP 10 . SING CB HB2 no N 10 . 15056 HYP 11 . SING CB HB3 no N 11 . 15056 HYP 12 . SING CG CD no N 12 . 15056 HYP 13 . SING CG OD1 no N 13 . 15056 HYP 14 . SING CG HG no N 14 . 15056 HYP 15 . SING CD HD22 no N 15 . 15056 HYP 16 . SING CD HD23 no N 16 . 15056 HYP 17 . SING OD1 HD1 no N 17 . 15056 HYP 18 . SING OXT HXT no N 18 . 15056 HYP stop_ save_ save_chem_comp_PHL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PHL _Chem_comp.Entry_ID 15056 _Chem_comp.ID PHL _Chem_comp.Provenance . _Chem_comp.Name L-PHENYLALANINOL _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PHL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code F _Chem_comp.Three_letter_code PHL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID PHE _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 yes _Chem_comp.Formula 'C9 H13 N O' _Chem_comp.Formula_weight 151.206 _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 1JOH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 4 22:10:48 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1ccc(cc1)CC(CO)N SMILES 'OpenEye OEToolkits' 1.5.0 15056 PHL c1ccc(cc1)C[C@@H](CO)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15056 PHL InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m0/s1 InChI InChI 1.03 15056 PHL N[C@H](CO)Cc1ccccc1 SMILES_CANONICAL CACTVS 3.341 15056 PHL N[CH](CO)Cc1ccccc1 SMILES CACTVS 3.341 15056 PHL OCC(N)Cc1ccccc1 SMILES ACDLabs 10.04 15056 PHL STVVMTBJNDTZBF-VIFPVBQESA-N InChIKey InChI 1.03 15056 PHL 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)-2-amino-3-phenyl-propan-1-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15056 PHL (2S)-2-amino-3-phenylpropan-1-ol 'SYSTEMATIC NAME' ACDLabs 10.04 15056 PHL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . -10.941 . 16.569 . 8.676 . 1.494 1.299 0.569 1 . 15056 PHL CA . CA . . C . . S 0 . . . . no no . . . . -11.446 . 17.174 . 9.928 . 1.603 -0.089 0.101 2 . 15056 PHL C . C . . C . . N 0 . . . . no no . . . . -11.017 . 18.626 . 10.000 . 3.022 -0.343 -0.414 3 . 15056 PHL O . O . . O . . N 0 . . . . no no . . . . -11.698 . 19.267 . 11.032 . 3.948 -0.235 0.669 4 . 15056 PHL CB . CB . . C . . N 0 . . . . no no . . . . -10.894 . 16.353 . 11.096 . 0.600 -0.326 -1.030 5 . 15056 PHL CG . CG . . C . . N 0 . . . . yes no . . . . -11.366 . 14.934 . 11.120 . -0.802 -0.196 -0.494 6 . 15056 PHL CD1 . CD1 . . C . . N 0 . . . . yes no . . . . -12.662 . 14.608 . 11.496 . -1.434 1.033 -0.503 7 . 15056 PHL CD2 . CD2 . . C . . N 0 . . . . yes no . . . . -10.525 . 13.900 . 10.713 . -1.458 -1.307 0.002 8 . 15056 PHL CE1 . CE1 . . C . . N 0 . . . . yes no . . . . -13.121 . 13.312 . 11.481 . -2.720 1.152 -0.011 9 . 15056 PHL CE2 . CE2 . . C . . N 0 . . . . yes no . . . . -10.955 . 12.597 . 10.731 . -2.744 -1.188 0.495 10 . 15056 PHL CZ . CZ . . C . . N 0 . . . . yes no . . . . -12.240 . 12.287 . 11.124 . -3.374 0.042 0.490 11 . 15056 PHL H . H . . H . . N 0 . . . . no no . . . . -10.827 . 17.281 . 7.983 . 1.688 1.949 -0.178 12 . 15056 PHL H2 . H2 . . H . . N 0 . . . . no yes . . . . -10.060 . 16.130 . 8.850 . 0.586 1.474 0.973 13 . 15056 PHL HA . HA . . H . . N 0 . . . . no no . . . . -12.545 . 17.160 . 9.968 . 1.389 -0.769 0.925 14 . 15056 PHL HC1 . HC1 . . H . . N 0 . . . . no no . . . . -9.935 . 18.678 . 10.189 . 3.079 -1.344 -0.842 15 . 15056 PHL HC2 . HC2 . . H . . N 0 . . . . no no . . . . -11.250 . 19.122 . 9.046 . 3.269 0.394 -1.178 16 . 15056 PHL HO . HO . . H . . N 0 . . . . no no . . . . -11.106 . 19.413 . 11.760 . 4.869 -0.385 0.416 17 . 15056 PHL HB2 . HB2 . . H . . N 0 . . . . no no . . . . -9.797 . 16.345 . 11.017 . 0.758 0.412 -1.817 18 . 15056 PHL HB3 . HB3 . . H . . N 0 . . . . no no . . . . -11.256 . 16.827 . 12.020 . 0.742 -1.327 -1.437 19 . 15056 PHL HD1 . HD1 . . H . . N 0 . . . . no no . . . . -13.330 . 15.396 . 11.810 . -0.923 1.900 -0.894 20 . 15056 PHL HD2 . HD2 . . H . . N 0 . . . . no no . . . . -9.523 . 14.127 . 10.380 . -0.966 -2.269 0.005 21 . 15056 PHL HE1 . HE1 . . H . . N 0 . . . . no no . . . . -14.145 . 13.090 . 11.741 . -3.214 2.113 -0.017 22 . 15056 PHL HE2 . HE2 . . H . . N 0 . . . . no no . . . . -10.281 . 11.807 . 10.435 . -3.257 -2.056 0.882 23 . 15056 PHL HZ . HZ . . H . . N 0 . . . . no no . . . . -12.564 . 11.257 . 11.156 . -4.379 0.136 0.875 24 . 15056 PHL 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 . 15056 PHL 2 . SING N H no N 2 . 15056 PHL 3 . SING N H2 no N 3 . 15056 PHL 4 . SING CA C no N 4 . 15056 PHL 5 . SING CA CB no N 5 . 15056 PHL 6 . SING CA HA no N 6 . 15056 PHL 7 . SING C O no N 7 . 15056 PHL 8 . SING C HC1 no N 8 . 15056 PHL 9 . SING C HC2 no N 9 . 15056 PHL 10 . SING O HO no N 10 . 15056 PHL 11 . SING CB CG no N 11 . 15056 PHL 12 . SING CB HB2 no N 12 . 15056 PHL 13 . SING CB HB3 no N 13 . 15056 PHL 14 . DOUB CG CD1 yes N 14 . 15056 PHL 15 . SING CG CD2 yes N 15 . 15056 PHL 16 . SING CD1 CE1 yes N 16 . 15056 PHL 17 . SING CD1 HD1 no N 17 . 15056 PHL 18 . DOUB CD2 CE2 yes N 18 . 15056 PHL 19 . SING CD2 HD2 no N 19 . 15056 PHL 20 . DOUB CE1 CZ yes N 20 . 15056 PHL 21 . SING CE1 HE1 no N 21 . 15056 PHL 22 . SING CE2 CZ yes N 22 . 15056 PHL 23 . SING CE2 HE2 no N 23 . 15056 PHL 24 . SING CZ HZ no N 24 . 15056 PHL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15056 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Aam-I '[U-98% 13C; U-98% 15N]' . . 1 $Aam-I . . 4 . . mM . . . . 15056 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15056 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 2 _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Aam-I '[U-98% 15N]' . . 1 $Aam-I . . 4 . . mM . . . . 15056 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15056 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Aam-I 'natural abundance' . . 1 $Aam-I . . 4 . . mM . . . . 15056 3 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 15056 _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' 0 . M 15056 1 pH 6.2 . pH 15056 1 pressure 1 . atm 15056 1 temperature 303 . K 15056 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15056 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15056 1 stop_ save_ save_FANTOM _Software.Sf_category software _Software.Sf_framecode FANTOM _Software.Entry_ID 15056 _Software.ID 2 _Software.Name FANTOM _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Braun . . 15056 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'molecular modeling' 15056 2 'Monte-Carlo simulations' 15056 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 15056 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 15056 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'figure drawnings' 15056 3 'visual analysis' 15056 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15056 _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15056 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15056 4 'peak picking' 15056 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15056 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15056 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15056 5 processing 15056 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 15056 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15056 _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 DRX . 500 . . . 15056 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 15056 _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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 2 '2D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 3 '2D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 4 '2D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 5 '2D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 7 '2D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 8 '2D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 1 9 ROESY no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15056 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 15056 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 methanol 'methyl protons' . . . . ppm 3.3 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15056 1 H 1 methanol 'methyl protons' . . . . ppm 3.3 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 15056 1 N 15 methanol 'methyl protons' . . . . ppm 3.3 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15056 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 15056 _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-15N HSQC' . . . 15056 1 2 '2D HNCA' . . . 15056 1 3 '2D HNCO' . . . 15056 1 6 '2D 1H-13C HSQC' . . . 15056 1 7 '2D HNCACB' . . . 15056 1 8 '2D HCCH-TOCSY' . . . 15056 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE CH3 C 13 21.444 0.400 . 1 . . . . 10 ACE CH3 . 15056 1 2 . 1 1 1 1 ACE QA H 1 1.981 0.020 . 1 . . . . 10 ACE QA . 15056 1 3 . 1 1 1 1 ACE C C 13 172.410 0.400 . 1 . . . . 10 ACE C . 15056 1 4 . 1 1 2 2 PHE H H 1 8.382 0.020 . 1 . . . . 11 PHE H . 15056 1 5 . 1 1 2 2 PHE HA H 1 4.401 0.020 . 1 . . . . 11 PHE HA . 15056 1 6 . 1 1 2 2 PHE HB2 H 1 3.004 0.020 . 2 . . . . 11 PHE HB2 . 15056 1 7 . 1 1 2 2 PHE HB3 H 1 3.071 0.020 . 2 . . . . 11 PHE HB3 . 15056 1 8 . 1 1 2 2 PHE C C 13 172.715 0.400 . 1 . . . . 11 PHE C . 15056 1 9 . 1 1 2 2 PHE CA C 13 56.428 0.400 . 1 . . . . 11 PHE CA . 15056 1 10 . 1 1 2 2 PHE CB C 13 36.967 0.400 . 1 . . . . 11 PHE CB . 15056 1 11 . 1 1 2 2 PHE N N 15 125.010 0.400 . 1 . . . . 11 PHE N . 15056 1 12 . 1 1 3 3 AIB N N 15 133.272 0.400 . 1 . . . . 12 AIB N . 15056 1 13 . 1 1 3 3 AIB H H 1 8.362 0.020 . 1 . . . . 12 AIB H . 15056 1 14 . 1 1 3 3 AIB CA C 13 56.707 0.400 . 1 . . . . 12 AIB CA . 15056 1 15 . 1 1 3 3 AIB QB1 H 1 1.310 0.020 . 2 . . . . 12 AIB QB1 . 15056 1 16 . 1 1 3 3 AIB CB1 C 13 23.745 0.400 . 1 . . . . 12 AIB CB1 . 15056 1 17 . 1 1 3 3 AIB QB2 H 1 1.337 0.020 . 2 . . . . 12 AIB QB2 . 15056 1 18 . 1 1 3 3 AIB CB2 C 13 24.463 0.400 . 1 . . . . 12 AIB CB2 . 15056 1 19 . 1 1 3 3 AIB C C 13 175.362 0.400 . 1 . . . . 12 AIB C . 15056 1 20 . 1 1 4 4 AIB N N 15 123.383 0.400 . 1 . . . . 13 AIB N . 15056 1 21 . 1 1 4 4 AIB H H 1 7.612 0.020 . 1 . . . . 13 AIB H . 15056 1 22 . 1 1 4 4 AIB CA C 13 56.780 0.400 . 1 . . . . 13 AIB CA . 15056 1 23 . 1 1 4 4 AIB QB1 H 1 1.405 0.020 . 2 . . . . 13 AIB QB1 . 15056 1 24 . 1 1 4 4 AIB CB1 C 13 24.145 0.400 . 1 . . . . 13 AIB CB1 . 15056 1 25 . 1 1 4 4 AIB QB2 H 1 1.405 0.020 . 2 . . . . 13 AIB QB2 . 15056 1 26 . 1 1 4 4 AIB CB2 C 13 24.327 0.400 . 1 . . . . 13 AIB CB2 . 15056 1 27 . 1 1 4 4 AIB C C 13 176.301 0.400 . 1 . . . . 13 AIB C . 15056 1 28 . 1 1 5 5 AIB N N 15 125.271 0.400 . 1 . . . . 14 AIB N . 15056 1 29 . 1 1 5 5 AIB H H 1 7.927 0.020 . 1 . . . . 14 AIB H . 15056 1 30 . 1 1 5 5 AIB CA C 13 57.023 0.400 . 1 . . . . 14 AIB CA . 15056 1 31 . 1 1 5 5 AIB QB1 H 1 1.503 0.020 . 2 . . . . 14 AIB QB1 . 15056 1 32 . 1 1 5 5 AIB CB1 C 13 24.445 0.400 . 1 . . . . 14 AIB CB1 . 15056 1 33 . 1 1 5 5 AIB QB2 H 1 1.503 0.020 . 2 . . . . 14 AIB QB2 . 15056 1 34 . 1 1 5 5 AIB CB2 C 13 24.936 0.400 . 1 . . . . 14 AIB CB2 . 15056 1 35 . 1 1 5 5 AIB C C 13 176.530 0.400 . 1 . . . . 14 AIB C . 15056 1 36 . 1 1 6 6 DIV N N 15 121.309 0.400 . 1 . . . . 15 DIV N . 15056 1 37 . 1 1 6 6 DIV H H 1 7.786 0.020 . 1 . . . . 15 DIV H . 15056 1 38 . 1 1 6 6 DIV CA C 13 60.007 0.400 . 1 . . . . 15 DIV CA . 15056 1 39 . 1 1 6 6 DIV QB2 H 1 1.465 0.020 . 1 . . . . 15 DIV QB2 . 15056 1 40 . 1 1 6 6 DIV CB2 C 13 21.194 0.400 . 1 . . . . 15 DIV CB2 . 15056 1 41 . 1 1 6 6 DIV CB1 C 13 28.677 0.400 . 1 . . . . 15 DIV CB1 . 15056 1 42 . 1 1 6 6 DIV HB12 H 1 1.849 0.020 . 2 . . . . 15 DIV HB12 . 15056 1 43 . 1 1 6 6 DIV HB13 H 1 2.140 0.020 . 2 . . . . 15 DIV HB13 . 15056 1 44 . 1 1 6 6 DIV QG1 H 1 0.900 0.020 . 1 . . . . 15 DIV QG1 . 15056 1 45 . 1 1 6 6 DIV CG1 C 13 7.093 0.400 . 1 . . . . 15 DIV CG1 . 15056 1 46 . 1 1 6 6 DIV C C 13 177.494 0.400 . 1 . . . . 15 DIV C . 15056 1 47 . 1 1 7 7 GLY H H 1 8.186 0.020 . 1 . . . . 16 GLY H . 15056 1 48 . 1 1 7 7 GLY HA2 H 1 3.926 0.020 . 2 . . . . 16 GLY HA2 . 15056 1 49 . 1 1 7 7 GLY HA3 H 1 3.815 0.020 . 2 . . . . 16 GLY HA3 . 15056 1 50 . 1 1 7 7 GLY C C 13 172.150 0.400 . 1 . . . . 16 GLY C . 15056 1 51 . 1 1 7 7 GLY CA C 13 43.973 0.400 . 1 . . . . 16 GLY CA . 15056 1 52 . 1 1 7 7 GLY N N 15 101.128 0.400 . 1 . . . . 16 GLY N . 15056 1 53 . 1 1 8 8 LEU H H 1 8.020 0.020 . 1 . . . . 17 LEU H . 15056 1 54 . 1 1 8 8 LEU HA H 1 4.188 0.020 . 1 . . . . 17 LEU HA . 15056 1 55 . 1 1 8 8 LEU HB2 H 1 1.627 0.020 . 2 . . . . 17 LEU HB2 . 15056 1 56 . 1 1 8 8 LEU HB3 H 1 1.884 0.020 . 2 . . . . 17 LEU HB3 . 15056 1 57 . 1 1 8 8 LEU HG H 1 1.816 0.020 . 1 . . . . 17 LEU HG . 15056 1 58 . 1 1 8 8 LEU HD11 H 1 0.935 0.020 . 2 . . . . 17 LEU HD1 . 15056 1 59 . 1 1 8 8 LEU HD12 H 1 0.935 0.020 . 2 . . . . 17 LEU HD1 . 15056 1 60 . 1 1 8 8 LEU HD13 H 1 0.935 0.020 . 2 . . . . 17 LEU HD1 . 15056 1 61 . 1 1 8 8 LEU HD21 H 1 0.983 0.020 . 2 . . . . 17 LEU HD2 . 15056 1 62 . 1 1 8 8 LEU HD22 H 1 0.983 0.020 . 2 . . . . 17 LEU HD2 . 15056 1 63 . 1 1 8 8 LEU HD23 H 1 0.983 0.020 . 2 . . . . 17 LEU HD2 . 15056 1 64 . 1 1 8 8 LEU C C 13 173.539 0.400 . 1 . . . . 17 LEU C . 15056 1 65 . 1 1 8 8 LEU CA C 13 54.297 0.400 . 1 . . . . 17 LEU CA . 15056 1 66 . 1 1 8 8 LEU CB C 13 39.650 0.400 . 1 . . . . 17 LEU CB . 15056 1 67 . 1 1 8 8 LEU CG C 13 24.760 0.400 . 1 . . . . 17 LEU CG . 15056 1 68 . 1 1 8 8 LEU CD1 C 13 20.570 0.400 . 1 . . . . 17 LEU CD1 . 15056 1 69 . 1 1 8 8 LEU CD2 C 13 22.290 0.400 . 1 . . . . 17 LEU CD2 . 15056 1 70 . 1 1 8 8 LEU N N 15 118.762 0.400 . 1 . . . . 17 LEU N . 15056 1 71 . 1 1 9 9 AIB N N 15 124.729 0.400 . 1 . . . . 18 AIB N . 15056 1 72 . 1 1 9 9 AIB H H 1 7.579 0.020 . 1 . . . . 18 AIB H . 15056 1 73 . 1 1 9 9 AIB CA C 13 57.285 0.400 . 1 . . . . 18 AIB CA . 15056 1 74 . 1 1 9 9 AIB QB1 H 1 1.559 0.020 . 2 . . . . 18 AIB QB1 . 15056 1 75 . 1 1 9 9 AIB CB1 C 13 23.654 0.400 . 1 . . . . 18 AIB CB1 . 15056 1 76 . 1 1 9 9 AIB QB2 H 1 1.471 0.020 . 2 . . . . 18 AIB QB2 . 15056 1 77 . 1 1 9 9 AIB CB2 C 13 26.302 0.400 . 1 . . . . 18 AIB CB2 . 15056 1 78 . 1 1 9 9 AIB C C 13 176.454 0.400 . 1 . . . . 18 AIB C . 15056 1 79 . 1 1 10 10 AIB N N 15 126.919 0.400 . 1 . . . . 19 AIB N . 15056 1 80 . 1 1 10 10 AIB H H 1 7.674 0.020 . 1 . . . . 19 AIB H . 15056 1 81 . 1 1 10 10 AIB CA C 13 57.321 0.400 . 1 . . . . 19 AIB CA . 15056 1 82 . 1 1 10 10 AIB QB1 H 1 1.603 0.020 . 2 . . . . 19 AIB QB1 . 15056 1 83 . 1 1 10 10 AIB CB1 C 13 23.099 0.400 . 1 . . . . 19 AIB CB1 . 15056 1 84 . 1 1 10 10 AIB QB2 H 1 1.507 0.020 . 2 . . . . 19 AIB QB2 . 15056 1 85 . 1 1 10 10 AIB CB2 C 13 25.708 0.400 . 1 . . . . 19 AIB CB2 . 15056 1 86 . 1 1 10 10 AIB C C 13 174.563 0.400 . 1 . . . . 19 AIB C . 15056 1 87 . 1 1 11 11 HYP CD C 13 56.974 0.400 . 1 . . . . 20 HYP CD . 15056 1 88 . 1 1 11 11 HYP HD2 H 1 3.714 0.020 . 2 . . . . 20 HYP HD2 . 15056 1 89 . 1 1 11 11 HYP HD3 H 1 3.948 0.020 . 2 . . . . 20 HYP HD3 . 15056 1 90 . 1 1 11 11 HYP CA C 13 61.784 0.400 . 1 . . . . 20 HYP CA . 15056 1 91 . 1 1 11 11 HYP HA H 1 4.606 0.020 . 1 . . . . 20 HYP HA . 15056 1 92 . 1 1 11 11 HYP CB C 13 37.005 0.400 . 1 . . . . 20 HYP CB . 15056 1 93 . 1 1 11 11 HYP HB2 H 1 1.959 0.020 . 2 . . . . 20 HYP HB2 . 15056 1 94 . 1 1 11 11 HYP HB3 H 1 2.364 0.020 . 2 . . . . 20 HYP HB3 . 15056 1 95 . 1 1 11 11 HYP CG C 13 70.267 0.400 . 1 . . . . 20 HYP CG . 15056 1 96 . 1 1 11 11 HYP HG H 1 4.495 0.020 . 1 . . . . 20 HYP HG . 15056 1 97 . 1 1 11 11 HYP C C 13 173.841 0.400 . 1 . . . . 20 HYP C . 15056 1 98 . 1 1 12 12 GLN H H 1 8.254 0.020 . 1 . . . . 21 GLN H . 15056 1 99 . 1 1 12 12 GLN HA H 1 4.348 0.020 . 1 . . . . 21 GLN HA . 15056 1 100 . 1 1 12 12 GLN HB2 H 1 2.138 0.020 . 2 . . . . 21 GLN HB2 . 15056 1 101 . 1 1 12 12 GLN HB3 H 1 2.367 0.020 . 2 . . . . 21 GLN HB3 . 15056 1 102 . 1 1 12 12 GLN HG2 H 1 2.357 0.020 . 1 . . . . 21 GLN HG2 . 15056 1 103 . 1 1 12 12 GLN HG3 H 1 2.357 0.020 . 1 . . . . 21 GLN HG3 . 15056 1 104 . 1 1 12 12 GLN HE21 H 1 7.490 0.020 . 2 . . . . 21 GLN HE21 . 15056 1 105 . 1 1 12 12 GLN HE22 H 1 6.719 0.020 . 2 . . . . 21 GLN HE22 . 15056 1 106 . 1 1 12 12 GLN C C 13 172.384 0.400 . 1 . . . . 21 GLN C . 15056 1 107 . 1 1 12 12 GLN CA C 13 53.657 0.400 . 1 . . . . 21 GLN CA . 15056 1 108 . 1 1 12 12 GLN CB C 13 27.250 0.400 . 1 . . . . 21 GLN CB . 15056 1 109 . 1 1 12 12 GLN CG C 13 31.927 0.400 . 1 . . . . 21 GLN CG . 15056 1 110 . 1 1 12 12 GLN N N 15 110.665 0.400 . 1 . . . . 21 GLN N . 15056 1 111 . 1 1 12 12 GLN NE2 N 15 106.147 0.400 . 1 . . . . 21 GLN NE2 . 15056 1 112 . 1 1 13 13 DIV N N 15 124.719 0.400 . 1 . . . . 22 DIV N . 15056 1 113 . 1 1 13 13 DIV H H 1 7.625 0.020 . 1 . . . . 22 DIV H . 15056 1 114 . 1 1 13 13 DIV CA C 13 59.606 0.400 . 1 . . . . 22 DIV CA . 15056 1 115 . 1 1 13 13 DIV QB2 H 1 1.560 0.020 . 1 . . . . 22 DIV QB2 . 15056 1 116 . 1 1 13 13 DIV CB2 C 13 20.235 0.400 . 1 . . . . 22 DIV CB2 . 15056 1 117 . 1 1 13 13 DIV CB1 C 13 28.540 0.400 . 1 . . . . 22 DIV CB1 . 15056 1 118 . 1 1 13 13 DIV HB12 H 1 1.888 0.020 . 2 . . . . 22 DIV HB12 . 15056 1 119 . 1 1 13 13 DIV HB13 H 1 2.281 0.020 . 2 . . . . 22 DIV HB13 . 15056 1 120 . 1 1 13 13 DIV QG1 H 1 0.865 0.020 . 1 . . . . 22 DIV QG1 . 15056 1 121 . 1 1 13 13 DIV CG1 C 13 6.938 0.400 . 1 . . . . 22 DIV CG1 . 15056 1 122 . 1 1 13 13 DIV C C 13 174.036 0.400 . 1 . . . . 22 DIV C . 15056 1 123 . 1 1 14 14 HYP CD C 13 57.280 0.400 . 1 . . . . 23 HYP CD . 15056 1 124 . 1 1 14 14 HYP HD2 H 1 3.541 0.020 . 2 . . . . 23 HYP HD2 . 15056 1 125 . 1 1 14 14 HYP HD3 H 1 3.895 0.020 . 2 . . . . 23 HYP HD3 . 15056 1 126 . 1 1 14 14 HYP CA C 13 61.308 0.400 . 1 . . . . 23 HYP CA . 15056 1 127 . 1 1 14 14 HYP HA H 1 4.763 0.020 . 1 . . . . 23 HYP HA . 15056 1 128 . 1 1 14 14 HYP CB C 13 37.385 0.400 . 1 . . . . 23 HYP CB . 15056 1 129 . 1 1 14 14 HYP HB2 H 1 1.857 0.020 . 2 . . . . 23 HYP HB2 . 15056 1 130 . 1 1 14 14 HYP HB3 H 1 2.364 0.020 . 2 . . . . 23 HYP HB3 . 15056 1 131 . 1 1 14 14 HYP CG C 13 70.381 0.400 . 1 . . . . 23 HYP CG . 15056 1 132 . 1 1 14 14 HYP HG H 1 4.426 0.020 . 1 . . . . 23 HYP HG . 15056 1 133 . 1 1 14 14 HYP C C 13 173.610 0.400 . 1 . . . . 23 HYP C . 15056 1 134 . 1 1 15 15 AIB N N 15 127.340 0.400 . 1 . . . . 24 AIB N . 15056 1 135 . 1 1 15 15 AIB H H 1 8.163 0.020 . 1 . . . . 24 AIB H . 15056 1 136 . 1 1 15 15 AIB CA C 13 56.772 0.400 . 1 . . . . 24 AIB CA . 15056 1 137 . 1 1 15 15 AIB QB1 H 1 1.538 0.020 . 2 . . . . 24 AIB QB1 . 15056 1 138 . 1 1 15 15 AIB CB1 C 13 23.208 0.400 . 1 . . . . 24 AIB CB1 . 15056 1 139 . 1 1 15 15 AIB QB2 H 1 1.465 0.020 . 2 . . . . 24 AIB QB2 . 15056 1 140 . 1 1 15 15 AIB CB2 C 13 25.099 0.400 . 1 . . . . 24 AIB CB2 . 15056 1 141 . 1 1 15 15 AIB C C 13 173.725 0.400 . 1 . . . . 24 AIB C . 15056 1 142 . 1 1 16 16 PRO HA H 1 4.318 0.020 . 1 . . . . 25 PRO HA . 15056 1 143 . 1 1 16 16 PRO HB2 H 1 1.262 0.020 . 2 . . . . 25 PRO HB2 . 15056 1 144 . 1 1 16 16 PRO HB3 H 1 2.027 0.020 . 2 . . . . 25 PRO HB3 . 15056 1 145 . 1 1 16 16 PRO HG2 H 1 1.689 0.020 . 1 . . . . 25 PRO HG2 . 15056 1 146 . 1 1 16 16 PRO HG3 H 1 1.689 0.020 . 1 . . . . 25 PRO HG3 . 15056 1 147 . 1 1 16 16 PRO HD2 H 1 3.705 0.020 . 2 . . . . 25 PRO HD2 . 15056 1 148 . 1 1 16 16 PRO HD3 H 1 3.851 0.020 . 2 . . . . 25 PRO HD3 . 15056 1 149 . 1 1 16 16 PRO C C 13 172.915 0.400 . 1 . . . . 25 PRO C . 15056 1 150 . 1 1 16 16 PRO CA C 13 62.947 0.400 . 1 . . . . 25 PRO CA . 15056 1 151 . 1 1 16 16 PRO CB C 13 28.831 0.400 . 1 . . . . 25 PRO CB . 15056 1 152 . 1 1 16 16 PRO CG C 13 25.245 0.400 . 1 . . . . 25 PRO CG . 15056 1 153 . 1 1 16 16 PRO CD C 13 48.808 0.400 . 1 . . . . 25 PRO CD . 15056 1 154 . 1 1 17 17 PHL N N 15 117.698 0.400 . 1 . . . . 26 PHL N . 15056 1 155 . 1 1 17 17 PHL H H 1 7.567 0.020 . 1 . . . . 26 PHL H . 15056 1 156 . 1 1 17 17 PHL CA C 13 53.671 0.400 . 1 . . . . 26 PHL CA . 15056 1 157 . 1 1 17 17 PHL HA H 1 4.150 0.020 . 1 . . . . 26 PHL HA . 15056 1 158 . 1 1 17 17 PHL CB C 13 36.738 0.400 . 1 . . . . 26 PHL CB . 15056 1 159 . 1 1 17 17 PHL HB2 H 1 2.763 0.020 . 2 . . . . 26 PHL HB2 . 15056 1 160 . 1 1 17 17 PHL HB3 H 1 2.998 0.020 . 2 . . . . 26 PHL HB3 . 15056 1 161 . 1 1 17 17 PHL C C 13 64.215 0.400 . 1 . . . . 26 PHL C . 15056 1 162 . 1 1 17 17 PHL H1 H 1 3.633 0.020 . 2 . . . . 26 PHL H1 . 15056 1 163 . 1 1 17 17 PHL H2 H 1 3.633 0.020 . 2 . . . . 26 PHL H2 . 15056 1 stop_ save_