data_34119 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34119 _Entry.Title ; exendin-4 variant with dual GLP-1 / glucagon receptor activity ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-24 _Entry.Accession_date 2017-03-24 _Entry.Last_release_date 2018-02-20 _Entry.Original_release_date 2018-02-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34119 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Evers A. . . . 34119 2 M. Kurz M. . . . 34119 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'dual GLP-1 / glucagon agonist' . 34119 'exendin-4 analogue' . 34119 hormone . 34119 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34119 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 252 34119 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 . . 2018-02-23 . original BMRB . 34119 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5NIQ . 34119 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34119 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; exendin-4 variant with dual GLP-1 / glucagon receptor activity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Evers A. . . . 34119 1 2 M. Kurz M. . . . 34119 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34119 _Assembly.ID 1 _Assembly.Name Exendin-4 _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 no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34119 1 2 entity_2 2 $entity_D6M B B no . . . . . . 34119 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34119 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; HXQGTFTSDLSKQKDSRRAQ DFIEWLKNGGPSSGAPPPSX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4219.567 _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 . HIS . 34119 1 2 . DSN . 34119 1 3 . GLN . 34119 1 4 . GLY . 34119 1 5 . THR . 34119 1 6 . PHE . 34119 1 7 . THR . 34119 1 8 . SER . 34119 1 9 . ASP . 34119 1 10 . LEU . 34119 1 11 . SER . 34119 1 12 . LYS . 34119 1 13 . GLN . 34119 1 14 . LYS . 34119 1 15 . ASP . 34119 1 16 . SER . 34119 1 17 . ARG . 34119 1 18 . ARG . 34119 1 19 . ALA . 34119 1 20 . GLN . 34119 1 21 . ASP . 34119 1 22 . PHE . 34119 1 23 . ILE . 34119 1 24 . GLU . 34119 1 25 . TRP . 34119 1 26 . LEU . 34119 1 27 . LYS . 34119 1 28 . ASN . 34119 1 29 . GLY . 34119 1 30 . GLY . 34119 1 31 . PRO . 34119 1 32 . SER . 34119 1 33 . SER . 34119 1 34 . GLY . 34119 1 35 . ALA . 34119 1 36 . PRO . 34119 1 37 . PRO . 34119 1 38 . PRO . 34119 1 39 . SER . 34119 1 40 . NH2 . 34119 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 . HIS 1 1 34119 1 . DSN 2 2 34119 1 . GLN 3 3 34119 1 . GLY 4 4 34119 1 . THR 5 5 34119 1 . PHE 6 6 34119 1 . THR 7 7 34119 1 . SER 8 8 34119 1 . ASP 9 9 34119 1 . LEU 10 10 34119 1 . SER 11 11 34119 1 . LYS 12 12 34119 1 . GLN 13 13 34119 1 . LYS 14 14 34119 1 . ASP 15 15 34119 1 . SER 16 16 34119 1 . ARG 17 17 34119 1 . ARG 18 18 34119 1 . ALA 19 19 34119 1 . GLN 20 20 34119 1 . ASP 21 21 34119 1 . PHE 22 22 34119 1 . ILE 23 23 34119 1 . GLU 24 24 34119 1 . TRP 25 25 34119 1 . LEU 26 26 34119 1 . LYS 27 27 34119 1 . ASN 28 28 34119 1 . GLY 29 29 34119 1 . GLY 30 30 34119 1 . PRO 31 31 34119 1 . SER 32 32 34119 1 . SER 33 33 34119 1 . GLY 34 34 34119 1 . ALA 35 35 34119 1 . PRO 36 36 34119 1 . PRO 37 37 34119 1 . PRO 38 38 34119 1 . SER 39 39 34119 1 . NH2 40 40 34119 1 stop_ save_ save_entity_D6M _Entity.Sf_category entity _Entity.Sf_framecode entity_D6M _Entity.Entry_ID 34119 _Entity.ID 2 _Entity.BMRB_code D6M _Entity.Name entity_D6M _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID D6M _Entity.Nonpolymer_comp_label $chem_comp_D6M _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 385.538 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'N-hexadecanoyl-L-glutamic acid' BMRB 34119 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'N-hexadecanoyl-L-glutamic acid' BMRB 34119 2 D6M 'Three letter code' 34119 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 D6M $chem_comp_D6M 34119 2 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 34119 _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_1 . 8554 organism . 'Heloderma suspectum' 'Gila monster' . . Eukaryota Metazoa Heloderma suspectum . . . . . . . . . . . . . 34119 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 34119 _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_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34119 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34119 _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.Atom_nomenclature_source . _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 34119 NH2 N SMILES ACDLabs 10.04 34119 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34119 NH2 [NH2] SMILES CACTVS 3.341 34119 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34119 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34119 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34119 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 34119 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34119 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 . 34119 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34119 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34119 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 . 34119 NH2 2 . SING N HN2 no N 2 . 34119 NH2 stop_ save_ save_chem_comp_D6M _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_D6M _Chem_comp.Entry_ID 34119 _Chem_comp.ID D6M _Chem_comp.Provenance PDB _Chem_comp.Name 'N-hexadecanoyl-L-glutamic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code D6M _Chem_comp.PDB_code D6M _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-09-06 _Chem_comp.Modified_date 2014-09-06 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code D6M _Chem_comp.Number_atoms_all 66 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C21 H39 N O5' _Chem_comp.Formula_weight 385.538 _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 4APD _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 CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.9.2 34119 D6M CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.9.2 34119 D6M CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.385 34119 D6M CCCCCCCCCCCCCCCC(=O)N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.385 34119 D6M ; InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1 ; InChI InChI 1.03 34119 D6M KMAOMYOPEIRFLB-SFHVURJKSA-N InChIKey InChI 1.03 34119 D6M O=C(NC(C(=O)O)CCC(=O)O)CCCCCCCCCCCCCCC SMILES ACDLabs 12.01 34119 D6M 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-(hexadecanoylamino)pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.9.2 34119 D6M 'N-hexadecanoyl-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 34119 D6M 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 O01 O01 O01 O01 . O . . N 0 . . . 1 no no . . . . 8.786 . -5.384 . -4.119 . 4.098 1.148 1.151 1 . 34119 D6M C02 C02 C02 C02 . C . . N 0 . . . 1 no no . . . . 8.110 . -5.841 . -3.197 . 4.207 0.535 0.110 2 . 34119 D6M N03 N03 N03 N03 . N . . N 0 . . . 1 no no . . . . 6.816 . -6.109 . -3.374 . 5.429 0.285 -0.400 3 . 34119 D6M C04 C04 C04 C04 . C . . S 0 . . . 1 no no . . . . 6.144 . -5.881 . -4.652 . 6.626 0.752 0.304 4 . 34119 D6M C05 C05 C05 C05 . C . . N 0 . . . 1 no no . . . . 5.791 . -4.400 . -4.812 . 7.817 -0.131 -0.073 5 . 34119 D6M C06 C06 C06 C06 . C . . N 0 . . . 1 no no . . . . 4.309 . -4.115 . -4.626 . 7.579 -1.554 0.435 6 . 34119 D6M C07 C07 C07 C07 . C . . N 0 . . . 1 no no . . . . 4.044 . -2.864 . -3.812 . 8.752 -2.424 0.063 7 . 34119 D6M O08 O08 O08 O08 . O . . N 0 . . . 1 no no . . . . 4.597 . -2.749 . -2.718 . 9.684 -1.953 -0.546 8 . 34119 D6M C09 C09 C09 C09 . C . . N 0 . . . 1 no no . . . . 6.999 . -6.349 . -5.829 . 6.914 2.179 -0.087 9 . 34119 D6M O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 7.898 . -7.188 . -5.610 . 6.194 2.747 -0.873 10 . 34119 D6M O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 6.762 . -5.872 . -6.959 . 7.971 2.818 0.438 11 . 34119 D6M C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 8.799 . -6.129 . -1.877 . 2.976 0.049 -0.611 12 . 34119 D6M C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 10.091 . -5.342 . -1.703 . 1.729 0.457 0.176 13 . 34119 D6M C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 11.300 . -6.261 . -1.584 . 0.480 -0.037 -0.556 14 . 34119 D6M C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 12.280 . -6.051 . -2.729 . -0.767 0.371 0.232 15 . 34119 D6M C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 13.539 . -5.337 . -2.264 . -2.017 -0.123 -0.500 16 . 34119 D6M C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . 13.272 . -3.869 . -1.972 . -3.263 0.285 0.287 17 . 34119 D6M C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 13.317 . -3.030 . -3.240 . -4.513 -0.208 -0.445 18 . 34119 D6M C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 12.110 . -2.113 . -3.343 . -5.760 0.200 0.343 19 . 34119 D6M C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . 12.446 . -0.826 . -4.078 . -7.009 -0.294 -0.389 20 . 34119 D6M C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 11.223 . -0.245 . -4.768 . -8.256 0.114 0.398 21 . 34119 D6M C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 11.294 . 1.271 . -4.841 . -9.506 -0.380 -0.333 22 . 34119 D6M C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . 11.059 . 1.908 . -3.480 . -10.752 0.028 0.454 23 . 34119 D6M C24 C24 C24 C24 . C . . N 0 . . . 1 no no . . . . 12.030 . 3.051 . -3.223 . -12.002 -0.466 -0.278 24 . 34119 D6M C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 11.315 . 4.284 . -2.697 . -13.249 -0.058 0.510 25 . 34119 D6M C26 C26 C26 C26 . C . . N 0 . . . 1 no no . . . . 12.260 . 5.455 . -2.540 . -14.498 -0.551 -0.222 26 . 34119 D6M OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 3.233 . -1.912 . -4.259 . 8.762 -3.720 0.408 27 . 34119 D6M H03 H03 H03 H03 . H . . N 0 . . . 1 no no . . . . 6.289 . -6.478 . -2.608 . 5.517 -0.205 -1.232 28 . 34119 D6M H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 8.114 . -5.866 . -1.058 . 2.939 0.493 -1.606 29 . 34119 D6M H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 9.032 . -7.203 . -1.829 . 3.011 -1.037 -0.699 30 . 34119 D6M H04 H04 H04 H04 . H . . N 0 . . . 1 no no . . . . 5.206 . -6.455 . -4.666 . 6.460 0.697 1.380 31 . 34119 D6M H051 H051 H051 H051 . H . . N 0 . . . 0 no no . . . . 6.355 . -3.823 . -4.064 . 7.929 -0.146 -1.158 32 . 34119 D6M H052 H052 H052 H052 . H . . N 0 . . . 0 no no . . . . 6.085 . -4.077 . -5.822 . 8.724 0.270 0.380 33 . 34119 D6M H061 H061 H061 H061 . H . . N 0 . . . 0 no no . . . . 3.849 . -3.992 . -5.617 . 7.467 -1.539 1.519 34 . 34119 D6M H062 H062 H062 H062 . H . . N 0 . . . 0 no no . . . . 3.849 . -4.972 . -4.112 . 6.672 -1.954 -0.018 35 . 34119 D6M HX0 HX0 HX0 HX0 . H . . N 0 . . . 1 no no . . . . 3.185 . -1.211 . -3.620 . 9.536 -4.238 0.148 36 . 34119 D6M H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 7.362 . -6.246 . -7.593 . 8.115 3.732 0.157 37 . 34119 D6M H131 H131 H131 H131 . H . . N 0 . . . 0 no no . . . . 10.228 . -4.684 . -2.574 . 1.767 0.013 1.171 38 . 34119 D6M H132 H132 H132 H132 . H . . N 0 . . . 0 no no . . . . 10.016 . -4.732 . -0.791 . 1.694 1.543 0.264 39 . 34119 D6M H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 11.813 . -6.054 . -0.633 . 0.442 0.407 -1.551 40 . 34119 D6M H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 10.956 . -7.306 . -1.596 . 0.515 -1.123 -0.643 41 . 34119 D6M H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 12.558 . -7.031 . -3.145 . -0.730 -0.073 1.227 42 . 34119 D6M H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 11.794 . -5.446 . -3.509 . -0.802 1.457 0.319 43 . 34119 D6M H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 13.907 . -5.822 . -1.348 . -2.054 0.321 -1.495 44 . 34119 D6M H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 14.304 . -5.411 . -3.051 . -1.981 -1.208 -0.588 45 . 34119 D6M H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . 12.277 . -3.771 . -1.514 . -3.226 -0.158 1.282 46 . 34119 D6M H172 H172 H172 H172 . H . . N 0 . . . 0 no no . . . . 14.036 . -3.499 . -1.272 . -3.299 1.371 0.375 47 . 34119 D6M H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . 14.231 . -2.418 . -3.232 . -4.550 0.235 -1.439 48 . 34119 D6M H182 H182 H182 H182 . H . . N 0 . . . 0 no no . . . . 13.332 . -3.700 . -4.112 . -4.478 -1.294 -0.532 49 . 34119 D6M H191 H191 H191 H191 . H . . N 0 . . . 0 no no . . . . 11.310 . -2.636 . -3.887 . -5.722 -0.244 1.338 50 . 34119 D6M H192 H192 H192 H192 . H . . N 0 . . . 0 no no . . . . 11.763 . -1.865 . -2.329 . -5.795 1.286 0.431 51 . 34119 D6M H201 H201 H201 H201 . H . . N 0 . . . 0 no no . . . . 12.832 . -0.092 . -3.356 . -7.047 0.150 -1.384 52 . 34119 D6M H202 H202 H202 H202 . H . . N 0 . . . 0 no no . . . . 13.217 . -1.037 . -4.834 . -6.974 -1.380 -0.477 53 . 34119 D6M H211 H211 H211 H211 . H . . N 0 . . . 0 no no . . . . 11.162 . -0.650 . -5.789 . -8.219 -0.330 1.393 54 . 34119 D6M H212 H212 H212 H212 . H . . N 0 . . . 0 no no . . . . 10.323 . -0.534 . -4.205 . -8.292 1.200 0.486 55 . 34119 D6M H221 H221 H221 H221 . H . . N 0 . . . 0 no no . . . . 12.289 . 1.565 . -5.206 . -9.543 0.064 -1.328 56 . 34119 D6M H222 H222 H222 H222 . H . . N 0 . . . 0 no no . . . . 10.526 . 1.631 . -5.541 . -9.470 -1.466 -0.421 57 . 34119 D6M H231 H231 H231 H231 . H . . N 0 . . . 0 no no . . . . 10.031 . 2.297 . -3.440 . -10.715 -0.416 1.449 58 . 34119 D6M H232 H232 H232 H232 . H . . N 0 . . . 0 no no . . . . 11.192 . 1.144 . -2.700 . -10.788 1.114 0.542 59 . 34119 D6M H241 H241 H241 H241 . H . . N 0 . . . 0 no no . . . . 12.775 . 2.727 . -2.482 . -12.040 -0.022 -1.273 60 . 34119 D6M H242 H242 H242 H242 . H . . N 0 . . . 0 no no . . . . 12.537 . 3.307 . -4.165 . -11.967 -1.551 -0.366 61 . 34119 D6M H251 H251 H251 H251 . H . . N 0 . . . 0 no no . . . . 10.518 . 4.562 . -3.402 . -13.212 -0.501 1.505 62 . 34119 D6M H252 H252 H252 H252 . H . . N 0 . . . 0 no no . . . . 10.873 . 4.049 . -1.718 . -13.284 1.028 0.597 63 . 34119 D6M H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . 11.706 . 6.325 . -2.158 . -14.463 -1.637 -0.310 64 . 34119 D6M H262 H262 H262 H262 . H . . N 0 . . . 0 no no . . . . 13.058 . 5.189 . -1.832 . -15.387 -0.261 0.339 65 . 34119 D6M H263 H263 H263 H263 . H . . N 0 . . . 0 no no . . . . 12.703 . 5.702 . -3.516 . -14.536 -0.108 -1.217 66 . 34119 D6M 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 O01 C02 no N 1 . 34119 D6M 2 . SING C02 N03 no N 2 . 34119 D6M 3 . SING C02 C12 no N 3 . 34119 D6M 4 . SING N03 C04 no N 4 . 34119 D6M 5 . SING C04 C05 no N 5 . 34119 D6M 6 . SING C04 C09 no N 6 . 34119 D6M 7 . SING C05 C06 no N 7 . 34119 D6M 8 . SING C06 C07 no N 8 . 34119 D6M 9 . DOUB C07 O08 no N 9 . 34119 D6M 10 . SING C07 OXT no N 10 . 34119 D6M 11 . DOUB C09 O10 no N 11 . 34119 D6M 12 . SING C09 O11 no N 12 . 34119 D6M 13 . SING C12 C13 no N 13 . 34119 D6M 14 . SING C13 C14 no N 14 . 34119 D6M 15 . SING C14 C15 no N 15 . 34119 D6M 16 . SING C15 C16 no N 16 . 34119 D6M 17 . SING C16 C17 no N 17 . 34119 D6M 18 . SING C17 C18 no N 18 . 34119 D6M 19 . SING C18 C19 no N 19 . 34119 D6M 20 . SING C19 C20 no N 20 . 34119 D6M 21 . SING C20 C21 no N 21 . 34119 D6M 22 . SING C21 C22 no N 22 . 34119 D6M 23 . SING C22 C23 no N 23 . 34119 D6M 24 . SING C23 C24 no N 24 . 34119 D6M 25 . SING C24 C25 no N 25 . 34119 D6M 26 . SING C25 C26 no N 26 . 34119 D6M 27 . SING N03 H03 no N 27 . 34119 D6M 28 . SING C12 H121 no N 28 . 34119 D6M 29 . SING C12 H122 no N 29 . 34119 D6M 30 . SING C04 H04 no N 30 . 34119 D6M 31 . SING C05 H051 no N 31 . 34119 D6M 32 . SING C05 H052 no N 32 . 34119 D6M 33 . SING C06 H061 no N 33 . 34119 D6M 34 . SING C06 H062 no N 34 . 34119 D6M 35 . SING OXT HX0 no N 35 . 34119 D6M 36 . SING O11 H11 no N 36 . 34119 D6M 37 . SING C13 H131 no N 37 . 34119 D6M 38 . SING C13 H132 no N 38 . 34119 D6M 39 . SING C14 H141 no N 39 . 34119 D6M 40 . SING C14 H142 no N 40 . 34119 D6M 41 . SING C15 H151 no N 41 . 34119 D6M 42 . SING C15 H152 no N 42 . 34119 D6M 43 . SING C16 H161 no N 43 . 34119 D6M 44 . SING C16 H162 no N 44 . 34119 D6M 45 . SING C17 H171 no N 45 . 34119 D6M 46 . SING C17 H172 no N 46 . 34119 D6M 47 . SING C18 H181 no N 47 . 34119 D6M 48 . SING C18 H182 no N 48 . 34119 D6M 49 . SING C19 H191 no N 49 . 34119 D6M 50 . SING C19 H192 no N 50 . 34119 D6M 51 . SING C20 H201 no N 51 . 34119 D6M 52 . SING C20 H202 no N 52 . 34119 D6M 53 . SING C21 H211 no N 53 . 34119 D6M 54 . SING C21 H212 no N 54 . 34119 D6M 55 . SING C22 H221 no N 55 . 34119 D6M 56 . SING C22 H222 no N 56 . 34119 D6M 57 . SING C23 H231 no N 57 . 34119 D6M 58 . SING C23 H232 no N 58 . 34119 D6M 59 . SING C24 H241 no N 59 . 34119 D6M 60 . SING C24 H242 no N 60 . 34119 D6M 61 . SING C25 H251 no N 61 . 34119 D6M 62 . SING C25 H252 no N 62 . 34119 D6M 63 . SING C26 H261 no N 63 . 34119 D6M 64 . SING C26 H262 no N 64 . 34119 D6M 65 . SING C26 H263 no N 65 . 34119 D6M stop_ save_ save_chem_comp_DSN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSN _Chem_comp.Entry_ID 34119 _Chem_comp.ID DSN _Chem_comp.Provenance PDB _Chem_comp.Name D-SERINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSN _Chem_comp.PDB_code DSN _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 S _Chem_comp.Three_letter_code DSN _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/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 'C3 H7 N O3' _Chem_comp.Formula_weight 105.093 _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 1BFW _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 C(C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 34119 DSN C([C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34119 DSN InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m1/s1 InChI InChI 1.03 34119 DSN MTCFGRXMJLQNBG-UWTATZPHSA-N InChIKey InChI 1.03 34119 DSN N[C@H](CO)C(O)=O SMILES_CANONICAL CACTVS 3.341 34119 DSN N[CH](CO)C(O)=O SMILES CACTVS 3.341 34119 DSN O=C(O)C(N)CO SMILES ACDLabs 10.04 34119 DSN 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-3-hydroxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34119 DSN D-serine 'SYSTEMATIC NAME' ACDLabs 10.04 34119 DSN 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 . . . . 2.939 . 10.455 . -1.900 . -0.787 -0.923 0.538 1 . 34119 DSN CA CA CA CA . C . . R 0 . . . 1 no no . . . . 2.468 . 11.798 . -2.190 . -0.469 -2.117 -0.207 2 . 34119 DSN C C C C . C . . N 0 . . . 1 no no . . . . 1.876 . 11.853 . -3.600 . -1.299 -2.093 -1.474 3 . 34119 DSN O O O O . O . . N 0 . . . 1 no no . . . . 0.872 . 11.200 . -3.881 . -1.583 -1.087 -2.112 4 . 34119 DSN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -1.749 -3.331 -1.808 5 . 34119 DSN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.430 . 12.251 . -1.161 . 1.014 -2.190 -0.542 6 . 34119 DSN OG OG OG OG . O . . N 0 . . . 1 no no . . . . 1.463 . 11.453 . 0.019 . 1.271 -3.390 -1.262 7 . 34119 DSN H H H H . H . . N 0 . . . 1 no no . . . . 3.333 . 10.418 . -0.960 . -1.409 -0.247 0.132 8 . 34119 DSN H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 3.597 . 10.120 . -2.604 . -0.233 -0.692 1.345 9 . 34119 DSN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.337 . 12.493 . -2.132 . -0.782 -2.950 0.431 10 . 34119 DSN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.367 . 0.034 . -0.875 . -2.322 -3.366 -2.604 11 . 34119 DSN HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 1.545 . 13.333 . -0.920 . 1.622 -2.208 0.368 12 . 34119 DSN HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 0.406 . 12.276 . -1.603 . 1.331 -1.339 -1.154 13 . 34119 DSN HG HG HG HOG . H . . N 0 . . . 1 no no . . . . 0.818 . 11.734 . 0.657 . 1.917 -3.168 -1.952 14 . 34119 DSN 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 . 34119 DSN 2 . SING N H no N 2 . 34119 DSN 3 . SING N H2 no N 3 . 34119 DSN 4 . SING CA C no N 4 . 34119 DSN 5 . SING CA CB no N 5 . 34119 DSN 6 . SING CA HA no N 6 . 34119 DSN 7 . DOUB C O no N 7 . 34119 DSN 8 . SING C OXT no N 8 . 34119 DSN 9 . SING OXT HXT no N 9 . 34119 DSN 10 . SING CB OG no N 10 . 34119 DSN 11 . SING CB HB2 no N 11 . 34119 DSN 12 . SING CB HB3 no N 12 . 34119 DSN 13 . SING OG HG no N 13 . 34119 DSN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34119 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL Peptid 14, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptid 14' 'natural abundance' . . 1 $entity_1 . . 5 . . mg/mL . . . . 34119 1 2 'sodium phosphate' 'natural abundance' . . . . . . 35 . . mM . . . . 34119 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 34119 _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' 35 0.2 mM 34119 1 pH 5.0 0.05 pH 34119 1 pressure 1 0.01 Pa 34119 1 temperature 310 0.2 K 34119 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34119 _Software.ID 1 _Software.Type . _Software.Name Topsin _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34119 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34119 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34119 _Software.ID 2 _Software.Type . _Software.Name SYBYL _Software.Version 2.1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 34119 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34119 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34119 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version 'Release: 1.8.4.2' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34119 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34119 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34119 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'AVANCE I' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 1 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34119 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'AVANCE II' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 2 _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 34119 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 1 . 700 . . . 34119 1 2 NMR_spectrometer_2 Bruker 2 . 500 . . . 34119 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 34119 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34119 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34119 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34119 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34119 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34119 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal indirect 1.0 . . . . . 34119 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34119 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 COSY' . . . 34119 1 2 '2D 1H-1H TOCSY' . . . 34119 1 3 '2D 1H-1H NOESY' . . . 34119 1 4 '2D 1H-13C HSQC' . . . 34119 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.Ambiguity_set_ID _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 HIS HA H 1 4.300 0.020 . 1 . . . . A 1 HIS HA . 34119 1 2 . 1 1 1 1 HIS HB2 H 1 3.300 0.020 . 1 . . . . A 1 HIS HB2 . 34119 1 3 . 1 1 1 1 HIS HB3 H 1 3.300 0.020 . 1 . . . . A 1 HIS HB3 . 34119 1 4 . 1 1 1 1 HIS HD2 H 1 7.270 0.020 . 1 . . . . A 1 HIS HD2 . 34119 1 5 . 1 1 1 1 HIS HE1 H 1 8.250 0.020 . 1 . . . . A 1 HIS HE1 . 34119 1 6 . 1 1 2 2 DSN HA H 1 4.507 0.020 . 1 . . . . A 2 DSN HA . 34119 1 7 . 1 1 2 2 DSN HB2 H 1 3.891 0.020 . 2 . . . . A 2 DSN HB3 . 34119 1 8 . 1 1 2 2 DSN HB3 H 1 3.809 0.020 . 2 . . . . A 2 DSN HB3 . 34119 1 9 . 1 1 3 3 GLN H H 1 8.623 0.020 . 1 . . . . A 3 GLN H . 34119 1 10 . 1 1 3 3 GLN HA H 1 4.403 0.020 . 1 . . . . A 3 GLN HA . 34119 1 11 . 1 1 3 3 GLN HB2 H 1 2.197 0.020 . 2 . . . . A 3 GLN HB2 . 34119 1 12 . 1 1 3 3 GLN HB3 H 1 2.074 0.020 . 2 . . . . A 3 GLN HB3 . 34119 1 13 . 1 1 3 3 GLN HG2 H 1 2.429 0.020 . 1 . . . . A 3 GLN HG2 . 34119 1 14 . 1 1 3 3 GLN HG3 H 1 2.429 0.020 . 1 . . . . A 3 GLN HG3 . 34119 1 15 . 1 1 3 3 GLN HE21 H 1 7.452 0.020 . 1 . . . . A 3 GLN HE21 . 34119 1 16 . 1 1 3 3 GLN HE22 H 1 6.752 0.020 . 1 . . . . A 3 GLN HE22 . 34119 1 17 . 1 1 4 4 GLY H H 1 8.454 0.020 . 1 . . . . A 4 GLY H . 34119 1 18 . 1 1 4 4 GLY HA2 H 1 4.016 0.020 . 1 . . . . A 4 GLY HA2 . 34119 1 19 . 1 1 4 4 GLY HA3 H 1 4.016 0.020 . 1 . . . . A 4 GLY HA3 . 34119 1 20 . 1 1 5 5 THR H H 1 7.905 0.020 . 1 . . . . A 5 THR H . 34119 1 21 . 1 1 5 5 THR HA H 1 4.362 0.020 . 1 . . . . A 5 THR HA . 34119 1 22 . 1 1 5 5 THR HB H 1 4.214 0.020 . 1 . . . . A 5 THR HB . 34119 1 23 . 1 1 5 5 THR HG21 H 1 1.160 0.020 . 1 . . . . A 5 THR HG1 . 34119 1 24 . 1 1 5 5 THR HG22 H 1 1.160 0.020 . 1 . . . . A 5 THR HG1 . 34119 1 25 . 1 1 5 5 THR HG23 H 1 1.160 0.020 . 1 . . . . A 5 THR HG1 . 34119 1 26 . 1 1 6 6 PHE H H 1 8.190 0.020 . 1 . . . . A 6 PHE H . 34119 1 27 . 1 1 6 6 PHE HA H 1 4.695 0.020 . 1 . . . . A 6 PHE HA . 34119 1 28 . 1 1 6 6 PHE HB2 H 1 3.218 0.020 . 2 . . . . A 6 PHE HB2 . 34119 1 29 . 1 1 6 6 PHE HB3 H 1 3.154 0.020 . 2 . . . . A 6 PHE HB3 . 34119 1 30 . 1 1 6 6 PHE HD1 H 1 7.290 0.020 . 1 . . . . A 6 PHE HD1 . 34119 1 31 . 1 1 6 6 PHE HD2 H 1 7.290 0.020 . 1 . . . . A 6 PHE HD2 . 34119 1 32 . 1 1 6 6 PHE HE1 H 1 7.340 0.020 . 1 . . . . A 6 PHE HE1 . 34119 1 33 . 1 1 6 6 PHE HE2 H 1 7.340 0.020 . 1 . . . . A 6 PHE HE2 . 34119 1 34 . 1 1 6 6 PHE HZ H 1 7.300 0.020 . 1 . . . . A 6 PHE HZ . 34119 1 35 . 1 1 7 7 THR H H 1 7.874 0.020 . 1 . . . . A 7 THR H . 34119 1 36 . 1 1 7 7 THR HA H 1 4.273 0.020 . 1 . . . . A 7 THR HA . 34119 1 37 . 1 1 7 7 THR HB H 1 4.278 0.020 . 1 . . . . A 7 THR HB . 34119 1 38 . 1 1 7 7 THR HG21 H 1 1.225 0.020 . 1 . . . . A 7 THR HG1 . 34119 1 39 . 1 1 7 7 THR HG22 H 1 1.225 0.020 . 1 . . . . A 7 THR HG1 . 34119 1 40 . 1 1 7 7 THR HG23 H 1 1.225 0.020 . 1 . . . . A 7 THR HG1 . 34119 1 41 . 1 1 8 8 SER H H 1 8.080 0.020 . 1 . . . . A 8 SER H . 34119 1 42 . 1 1 8 8 SER HA H 1 4.423 0.020 . 1 . . . . A 8 SER HA . 34119 1 43 . 1 1 8 8 SER HB2 H 1 3.996 0.020 . 2 . . . . A 8 SER HB2 . 34119 1 44 . 1 1 8 8 SER HB3 H 1 3.921 0.020 . 2 . . . . A 8 SER HB3 . 34119 1 45 . 1 1 9 9 ASP H H 1 8.299 0.020 . 1 . . . . A 9 ASP H . 34119 1 46 . 1 1 9 9 ASP HA H 1 4.621 0.020 . 1 . . . . A 9 ASP HA . 34119 1 47 . 1 1 9 9 ASP HB2 H 1 2.777 0.020 . 2 . . . . A 9 ASP HB2 . 34119 1 48 . 1 1 9 9 ASP HB3 H 1 2.725 0.020 . 2 . . . . A 9 ASP HB3 . 34119 1 49 . 1 1 10 10 LEU H H 1 8.114 0.020 . 1 . . . . A 10 LEU H . 34119 1 50 . 1 1 10 10 LEU HA H 1 4.207 0.020 . 1 . . . . A 10 LEU HA . 34119 1 51 . 1 1 10 10 LEU HB2 H 1 1.672 0.020 . 1 . . . . A 10 LEU HB2 . 34119 1 52 . 1 1 10 10 LEU HB3 H 1 1.672 0.020 . 1 . . . . A 10 LEU HB3 . 34119 1 53 . 1 1 10 10 LEU HG H 1 1.670 0.020 . 1 . . . . A 10 LEU HG . 34119 1 54 . 1 1 10 10 LEU HD11 H 1 0.933 0.020 . 2 . . . . A 10 LEU HD11 . 34119 1 55 . 1 1 10 10 LEU HD12 H 1 0.933 0.020 . 2 . . . . A 10 LEU HD12 . 34119 1 56 . 1 1 10 10 LEU HD13 H 1 0.933 0.020 . 2 . . . . A 10 LEU HD13 . 34119 1 57 . 1 1 10 10 LEU HD21 H 1 0.884 0.020 . 2 . . . . A 10 LEU HD21 . 34119 1 58 . 1 1 10 10 LEU HD22 H 1 0.884 0.020 . 2 . . . . A 10 LEU HD22 . 34119 1 59 . 1 1 10 10 LEU HD23 H 1 0.884 0.020 . 2 . . . . A 10 LEU HD23 . 34119 1 60 . 1 1 11 11 SER H H 1 8.142 0.020 . 1 . . . . A 11 SER H . 34119 1 61 . 1 1 11 11 SER HA H 1 4.239 0.020 . 1 . . . . A 11 SER HA . 34119 1 62 . 1 1 11 11 SER HB2 H 1 4.023 0.020 . 2 . . . . A 11 SER HB2 . 34119 1 63 . 1 1 11 11 SER HB3 H 1 3.982 0.020 . 2 . . . . A 11 SER HB3 . 34119 1 64 . 1 1 12 12 LYS H H 1 7.775 0.020 . 1 . . . . A 12 LYS H . 34119 1 65 . 1 1 12 12 LYS HA H 1 4.306 0.020 . 1 . . . . A 12 LYS HA . 34119 1 66 . 1 1 12 12 LYS HB2 H 1 1.970 0.020 . 2 . . . . A 12 LYS HB2 . 34119 1 67 . 1 1 12 12 LYS HB3 H 1 1.916 0.020 . 2 . . . . A 12 LYS HB3 . 34119 1 68 . 1 1 12 12 LYS HG2 H 1 1.589 0.020 . 2 . . . . A 12 LYS HG2 . 34119 1 69 . 1 1 12 12 LYS HG3 H 1 1.485 0.020 . 2 . . . . A 12 LYS HG3 . 34119 1 70 . 1 1 12 12 LYS HD2 H 1 1.742 0.020 . 1 . . . . A 12 LYS HD2 . 34119 1 71 . 1 1 12 12 LYS HD3 H 1 1.742 0.020 . 1 . . . . A 12 LYS HD3 . 34119 1 72 . 1 1 12 12 LYS HE2 H 1 3.028 0.020 . 1 . . . . A 12 LYS HE2 . 34119 1 73 . 1 1 12 12 LYS HE3 H 1 3.028 0.020 . 1 . . . . A 12 LYS HE3 . 34119 1 74 . 1 1 13 13 GLN H H 1 7.978 0.020 . 1 . . . . A 13 GLN H . 34119 1 75 . 1 1 13 13 GLN HA H 1 4.268 0.020 . 1 . . . . A 13 GLN HA . 34119 1 76 . 1 1 13 13 GLN HB2 H 1 2.211 0.020 . 2 . . . . A 13 GLN HB2 . 34119 1 77 . 1 1 13 13 GLN HB3 H 1 2.136 0.020 . 2 . . . . A 13 GLN HB3 . 34119 1 78 . 1 1 13 13 GLN HG2 H 1 2.439 0.020 . 1 . . . . A 13 GLN HG2 . 34119 1 79 . 1 1 13 13 GLN HG3 H 1 2.439 0.020 . 1 . . . . A 13 GLN HG3 . 34119 1 80 . 1 1 13 13 GLN HE21 H 1 7.328 0.020 . 1 . . . . A 13 GLN HE21 . 34119 1 81 . 1 1 13 13 GLN HE22 H 1 6.646 0.020 . 1 . . . . A 13 GLN HE22 . 34119 1 82 . 1 1 14 14 LYS H H 1 8.120 0.020 . 1 . . . . A 14 LYS H . 34119 1 83 . 1 1 14 14 LYS HA H 1 4.169 0.020 . 1 . . . . A 14 LYS HA . 34119 1 84 . 1 1 14 14 LYS HB2 H 1 1.845 0.020 . 1 . . . . A 14 LYS HB2 . 34119 1 85 . 1 1 14 14 LYS HB3 H 1 1.845 0.020 . 1 . . . . A 14 LYS HB3 . 34119 1 86 . 1 1 14 14 LYS HG2 H 1 1.460 0.020 . 2 . . . . A 14 LYS HG2 . 34119 1 87 . 1 1 14 14 LYS HG3 H 1 1.374 0.020 . 2 . . . . A 14 LYS HG3 . 34119 1 88 . 1 1 14 14 LYS HD2 H 1 1.511 0.020 . 1 . . . . A 14 LYS HD2 . 34119 1 89 . 1 1 14 14 LYS HD3 H 1 1.511 0.020 . 1 . . . . A 14 LYS HD3 . 34119 1 90 . 1 1 14 14 LYS HE2 H 1 3.169 0.020 . 2 . . . . A 14 LYS HE2 . 34119 1 91 . 1 1 14 14 LYS HE3 H 1 3.126 0.020 . 2 . . . . A 14 LYS HE3 . 34119 1 92 . 1 1 14 14 LYS HZ1 H 1 7.544 0.020 . 1 . . . . A 14 LYS HZ1 . 34119 1 93 . 1 1 14 14 LYS HZ2 H 1 7.544 0.020 . 1 . . . . A 14 LYS HZ1 . 34119 1 94 . 1 1 14 14 LYS HZ3 H 1 7.544 0.020 . 1 . . . . A 14 LYS HZ1 . 34119 1 95 . 1 1 15 15 ASP H H 1 8.208 0.020 . 1 . . . . A 15 ASP H . 34119 1 96 . 1 1 15 15 ASP HA H 1 4.630 0.020 . 1 . . . . A 15 ASP HA . 34119 1 97 . 1 1 15 15 ASP HB2 H 1 2.808 0.020 . 2 . . . . A 15 ASP HB2 . 34119 1 98 . 1 1 15 15 ASP HB3 H 1 2.740 0.020 . 2 . . . . A 15 ASP HB3 . 34119 1 99 . 1 1 16 16 SER H H 1 8.268 0.020 . 1 . . . . A 16 SER H . 34119 1 100 . 1 1 16 16 SER HA H 1 4.304 0.020 . 1 . . . . A 16 SER HA . 34119 1 101 . 1 1 16 16 SER HB2 H 1 4.074 0.020 . 2 . . . . A 16 SER HB2 . 34119 1 102 . 1 1 16 16 SER HB3 H 1 4.003 0.020 . 2 . . . . A 16 SER HB3 . 34119 1 103 . 1 1 17 17 ARG H H 1 8.181 0.020 . 1 . . . . A 17 ARG H . 34119 1 104 . 1 1 17 17 ARG HA H 1 4.228 0.020 . 1 . . . . A 17 ARG HA . 34119 1 105 . 1 1 17 17 ARG HB2 H 1 2.042 0.020 . 2 . . . . A 17 ARG HB2 . 34119 1 106 . 1 1 17 17 ARG HB3 H 1 1.992 0.020 . 2 . . . . A 17 ARG HB3 . 34119 1 107 . 1 1 17 17 ARG HG2 H 1 1.791 0.020 . 2 . . . . A 17 ARG HG2 . 34119 1 108 . 1 1 17 17 ARG HG3 H 1 1.758 0.020 . 2 . . . . A 17 ARG HG3 . 34119 1 109 . 1 1 17 17 ARG HD2 H 1 3.268 0.020 . 1 . . . . A 17 ARG HD2 . 34119 1 110 . 1 1 17 17 ARG HD3 H 1 3.268 0.020 . 1 . . . . A 17 ARG HD3 . 34119 1 111 . 1 1 17 17 ARG HE H 1 7.562 0.020 . 1 . . . . A 17 ARG HE . 34119 1 112 . 1 1 18 18 ARG H H 1 8.096 0.020 . 1 . . . . A 18 ARG H . 34119 1 113 . 1 1 18 18 ARG HA H 1 4.263 0.020 . 1 . . . . A 18 ARG HA . 34119 1 114 . 1 1 18 18 ARG HB2 H 1 1.975 0.020 . 1 . . . . A 18 ARG HB2 . 34119 1 115 . 1 1 18 18 ARG HB3 H 1 1.975 0.020 . 1 . . . . A 18 ARG HB3 . 34119 1 116 . 1 1 18 18 ARG HG2 H 1 3.260 0.020 . 2 . . . . A 18 ARG HG2 . 34119 1 117 . 1 1 18 18 ARG HG3 H 1 3.260 0.020 . 2 . . . . A 18 ARG HG3 . 34119 1 118 . 1 1 18 18 ARG HE H 1 7.305 0.020 . 1 . . . . A 18 ARG HE . 34119 1 119 . 1 1 19 19 ALA H H 1 8.044 0.020 . 1 . . . . A 19 ALA H . 34119 1 120 . 1 1 19 19 ALA HA H 1 4.255 0.020 . 1 . . . . A 19 ALA HA . 34119 1 121 . 1 1 19 19 ALA HB1 H 1 1.570 0.020 . 1 . . . . A 19 ALA HB1 . 34119 1 122 . 1 1 19 19 ALA HB2 H 1 1.570 0.020 . 1 . . . . A 19 ALA HB2 . 34119 1 123 . 1 1 19 19 ALA HB3 H 1 1.570 0.020 . 1 . . . . A 19 ALA HB3 . 34119 1 124 . 1 1 20 20 GLN H H 1 8.158 0.020 . 1 . . . . A 20 GLN H . 34119 1 125 . 1 1 20 20 GLN HA H 1 4.062 0.020 . 1 . . . . A 20 GLN HA . 34119 1 126 . 1 1 20 20 GLN HB2 H 1 2.300 0.020 . 2 . . . . A 20 GLN HB2 . 34119 1 127 . 1 1 20 20 GLN HB3 H 1 2.260 0.020 . 2 . . . . A 20 GLN HB3 . 34119 1 128 . 1 1 20 20 GLN HG2 H 1 2.583 0.020 . 2 . . . . A 20 GLN HG2 . 34119 1 129 . 1 1 20 20 GLN HG3 H 1 2.484 0.020 . 2 . . . . A 20 GLN HG3 . 34119 1 130 . 1 1 20 20 GLN HE21 H 1 7.414 0.020 . 1 . . . . A 20 GLN HE21 . 34119 1 131 . 1 1 20 20 GLN HE22 H 1 6.614 0.020 . 1 . . . . A 20 GLN HE22 . 34119 1 132 . 1 1 21 21 ASP H H 1 8.302 0.020 . 1 . . . . A 21 ASP H . 34119 1 133 . 1 1 21 21 ASP HA H 1 4.535 0.020 . 1 . . . . A 21 ASP HA . 34119 1 134 . 1 1 21 21 ASP HB2 H 1 2.955 0.020 . 2 . . . . A 21 ASP HB2 . 34119 1 135 . 1 1 21 21 ASP HB3 H 1 2.664 0.020 . 2 . . . . A 21 ASP HB3 . 34119 1 136 . 1 1 22 22 PHE H H 1 8.240 0.020 . 1 . . . . A 22 PHE H . 34119 1 137 . 1 1 22 22 PHE HA H 1 4.333 0.020 . 1 . . . . A 22 PHE HA . 34119 1 138 . 1 1 22 22 PHE HB2 H 1 3.392 0.020 . 2 . . . . A 22 PHE HB2 . 34119 1 139 . 1 1 22 22 PHE HB3 H 1 3.300 0.020 . 2 . . . . A 22 PHE HB3 . 34119 1 140 . 1 1 22 22 PHE HD1 H 1 7.220 0.020 . 1 . . . . A 22 PHE HD1 . 34119 1 141 . 1 1 22 22 PHE HD2 H 1 7.220 0.020 . 1 . . . . A 22 PHE HD2 . 34119 1 142 . 1 1 22 22 PHE HE1 H 1 7.320 0.020 . 1 . . . . A 22 PHE HE1 . 34119 1 143 . 1 1 22 22 PHE HE2 H 1 7.320 0.020 . 1 . . . . A 22 PHE HE2 . 34119 1 144 . 1 1 22 22 PHE HZ H 1 7.350 0.020 . 1 . . . . A 22 PHE HZ . 34119 1 145 . 1 1 23 23 ILE H H 1 8.551 0.020 . 1 . . . . A 23 ILE H . 34119 1 146 . 1 1 23 23 ILE HA H 1 3.760 0.020 . 1 . . . . A 23 ILE HA . 34119 1 147 . 1 1 23 23 ILE HB H 1 2.130 0.020 . 1 . . . . A 23 ILE HB . 34119 1 148 . 1 1 23 23 ILE HG12 H 1 1.941 0.020 . 2 . . . . A 23 ILE HG12 . 34119 1 149 . 1 1 23 23 ILE HG13 H 1 1.409 0.020 . 2 . . . . A 23 ILE HG13 . 34119 1 150 . 1 1 23 23 ILE HG21 H 1 1.015 0.020 . 1 . . . . A 23 ILE HG21 . 34119 1 151 . 1 1 23 23 ILE HG22 H 1 1.015 0.020 . 1 . . . . A 23 ILE HG22 . 34119 1 152 . 1 1 23 23 ILE HG23 H 1 1.015 0.020 . 1 . . . . A 23 ILE HG23 . 34119 1 153 . 1 1 23 23 ILE HD11 H 1 0.959 0.020 . 1 . . . . A 23 ILE HD11 . 34119 1 154 . 1 1 23 23 ILE HD12 H 1 0.959 0.020 . 1 . . . . A 23 ILE HD12 . 34119 1 155 . 1 1 23 23 ILE HD13 H 1 0.959 0.020 . 1 . . . . A 23 ILE HD13 . 34119 1 156 . 1 1 24 24 GLU H H 1 8.340 0.020 . 1 . . . . A 24 GLU H . 34119 1 157 . 1 1 24 24 GLU HA H 1 4.034 0.020 . 1 . . . . A 24 GLU HA . 34119 1 158 . 1 1 24 24 GLU HB2 H 1 2.291 0.020 . 2 . . . . A 24 GLU HB2 . 34119 1 159 . 1 1 24 24 GLU HB3 H 1 2.226 0.020 . 2 . . . . A 24 GLU HB3 . 34119 1 160 . 1 1 24 24 GLU HG2 H 1 2.500 0.020 . 1 . . . . A 24 GLU HG2 . 34119 1 161 . 1 1 24 24 GLU HG3 H 1 2.500 0.020 . 1 . . . . A 24 GLU HG3 . 34119 1 162 . 1 1 25 25 TRP H H 1 8.093 0.020 . 1 . . . . A 25 TRP H . 34119 1 163 . 1 1 25 25 TRP HA H 1 4.311 0.020 . 1 . . . . A 25 TRP HA . 34119 1 164 . 1 1 25 25 TRP HB2 H 1 3.776 0.020 . 2 . . . . A 25 TRP HB2 . 34119 1 165 . 1 1 25 25 TRP HB3 H 1 3.260 0.020 . 2 . . . . A 25 TRP HB3 . 34119 1 166 . 1 1 25 25 TRP HD1 H 1 7.182 0.020 . 1 . . . . A 25 TRP HD1 . 34119 1 167 . 1 1 25 25 TRP HE1 H 1 9.769 0.020 . 1 . . . . A 25 TRP HE1 . 34119 1 168 . 1 1 25 25 TRP HE3 H 1 7.294 0.020 . 1 . . . . A 25 TRP HE3 . 34119 1 169 . 1 1 25 25 TRP HZ2 H 1 7.262 0.020 . 1 . . . . A 25 TRP HZ2 . 34119 1 170 . 1 1 25 25 TRP HZ3 H 1 7.053 0.020 . 1 . . . . A 25 TRP HZ3 . 34119 1 171 . 1 1 25 25 TRP HH2 H 1 7.119 0.020 . 1 . . . . A 25 TRP HH2 . 34119 1 172 . 1 1 26 26 LEU H H 1 8.573 0.020 . 1 . . . . A 26 LEU H . 34119 1 173 . 1 1 26 26 LEU HA H 1 3.405 0.020 . 1 . . . . A 26 LEU HA . 34119 1 174 . 1 1 26 26 LEU HB2 H 1 1.420 0.020 . 2 . . . . A 26 LEU HB2 . 34119 1 175 . 1 1 26 26 LEU HB3 H 1 1.975 0.020 . 2 . . . . A 26 LEU HB3 . 34119 1 176 . 1 1 26 26 LEU HG H 1 1.677 0.020 . 1 . . . . A 26 LEU HG . 34119 1 177 . 1 1 26 26 LEU HD11 H 1 0.861 0.020 . 2 . . . . A 26 LEU HD11 . 34119 1 178 . 1 1 26 26 LEU HD12 H 1 0.861 0.020 . 2 . . . . A 26 LEU HD12 . 34119 1 179 . 1 1 26 26 LEU HD13 H 1 0.861 0.020 . 2 . . . . A 26 LEU HD13 . 34119 1 180 . 1 1 26 26 LEU HD21 H 1 0.806 0.020 . 2 . . . . A 26 LEU HD21 . 34119 1 181 . 1 1 26 26 LEU HD22 H 1 0.806 0.020 . 2 . . . . A 26 LEU HD22 . 34119 1 182 . 1 1 26 26 LEU HD23 H 1 0.806 0.020 . 2 . . . . A 26 LEU HD23 . 34119 1 183 . 1 1 27 27 LYS H H 1 8.881 0.020 . 1 . . . . A 27 LYS H . 34119 1 184 . 1 1 27 27 LYS HA H 1 3.920 0.020 . 1 . . . . A 27 LYS HA . 34119 1 185 . 1 1 27 27 LYS HB2 H 1 1.971 0.020 . 2 . . . . A 27 LYS HB2 . 34119 1 186 . 1 1 27 27 LYS HB3 H 1 1.921 0.020 . 2 . . . . A 27 LYS HB3 . 34119 1 187 . 1 1 27 27 LYS HG2 H 1 1.466 0.020 . 1 . . . . A 27 LYS HG2 . 34119 1 188 . 1 1 27 27 LYS HG3 H 1 1.466 0.020 . 1 . . . . A 27 LYS HG3 . 34119 1 189 . 1 1 27 27 LYS HD2 H 1 1.683 0.020 . 1 . . . . A 27 LYS HD2 . 34119 1 190 . 1 1 27 27 LYS HD3 H 1 1.683 0.020 . 1 . . . . A 27 LYS HD3 . 34119 1 191 . 1 1 27 27 LYS HE2 H 1 2.954 0.020 . 1 . . . . A 27 LYS HE2 . 34119 1 192 . 1 1 27 27 LYS HE3 H 1 2.954 0.020 . 1 . . . . A 27 LYS HE3 . 34119 1 193 . 1 1 28 28 ASN H H 1 7.572 0.020 . 1 . . . . A 28 ASN H . 34119 1 194 . 1 1 28 28 ASN HA H 1 4.757 0.020 . 1 . . . . A 28 ASN HA . 34119 1 195 . 1 1 28 28 ASN HB2 H 1 3.002 0.020 . 2 . . . . A 28 ASN HB2 . 34119 1 196 . 1 1 28 28 ASN HB3 H 1 2.778 0.020 . 2 . . . . A 28 ASN HB3 . 34119 1 197 . 1 1 28 28 ASN HD21 H 1 7.631 0.020 . 1 . . . . A 28 ASN HD21 . 34119 1 198 . 1 1 28 28 ASN HD22 H 1 6.916 0.020 . 1 . . . . A 28 ASN HD22 . 34119 1 199 . 1 1 29 29 GLY H H 1 7.669 0.020 . 1 . . . . A 29 GLY H . 34119 1 200 . 1 1 29 29 GLY HA2 H 1 4.198 0.020 . 2 . . . . A 29 GLY HA2 . 34119 1 201 . 1 1 29 29 GLY HA3 H 1 3.542 0.020 . 2 . . . . A 29 GLY HA3 . 34119 1 202 . 1 1 30 30 GLY H H 1 8.263 0.020 . 1 . . . . A 30 GLY H . 34119 1 203 . 1 1 30 30 GLY HA2 H 1 2.770 0.020 . 2 . . . . A 30 GLY HA2 . 34119 1 204 . 1 1 30 30 GLY HA3 H 1 1.388 0.020 . 2 . . . . A 30 GLY HA3 . 34119 1 205 . 1 1 31 31 PRO HA H 1 4.529 0.020 . 1 . . . . A 31 PRO HA . 34119 1 206 . 1 1 31 31 PRO HB2 H 1 2.455 0.020 . 2 . . . . A 31 PRO HB2 . 34119 1 207 . 1 1 31 31 PRO HB3 H 1 2.022 0.020 . 2 . . . . A 31 PRO HB3 . 34119 1 208 . 1 1 31 31 PRO HG2 H 1 2.068 0.020 . 2 . . . . A 31 PRO HG2 . 34119 1 209 . 1 1 31 31 PRO HG3 H 1 1.996 0.020 . 2 . . . . A 31 PRO HG3 . 34119 1 210 . 1 1 31 31 PRO HD2 H 1 3.645 0.020 . 2 . . . . A 31 PRO HD2 . 34119 1 211 . 1 1 31 31 PRO HD3 H 1 3.029 0.020 . 2 . . . . A 31 PRO HD3 . 34119 1 212 . 1 1 32 32 SER H H 1 7.670 0.020 . 1 . . . . A 32 SER H . 34119 1 213 . 1 1 32 32 SER HA H 1 4.421 0.020 . 1 . . . . A 32 SER HA . 34119 1 214 . 1 1 32 32 SER HB2 H 1 3.971 0.020 . 2 . . . . A 32 SER HB2 . 34119 1 215 . 1 1 32 32 SER HB3 H 1 3.918 0.020 . 2 . . . . A 32 SER HB3 . 34119 1 216 . 1 1 33 33 SER H H 1 8.033 0.020 . 1 . . . . A 33 SER H . 34119 1 217 . 1 1 33 33 SER HA H 1 4.327 0.020 . 1 . . . . A 33 SER HA . 34119 1 218 . 1 1 33 33 SER HB2 H 1 3.995 0.020 . 2 . . . . A 33 SER HB2 . 34119 1 219 . 1 1 33 33 SER HB3 H 1 3.772 0.020 . 2 . . . . A 33 SER HB3 . 34119 1 220 . 1 1 34 34 GLY H H 1 7.845 0.020 . 1 . . . . A 34 GLY H . 34119 1 221 . 1 1 34 34 GLY HA2 H 1 4.285 0.020 . 2 . . . . A 34 GLY HA2 . 34119 1 222 . 1 1 34 34 GLY HA3 H 1 3.807 0.020 . 2 . . . . A 34 GLY HA3 . 34119 1 223 . 1 1 35 35 ALA H H 1 8.072 0.020 . 1 . . . . A 35 ALA H . 34119 1 224 . 1 1 35 35 ALA HA H 1 4.891 0.020 . 1 . . . . A 35 ALA HA . 34119 1 225 . 1 1 35 35 ALA HB1 H 1 1.483 0.020 . 1 . . . . A 35 ALA HB1 . 34119 1 226 . 1 1 35 35 ALA HB2 H 1 1.483 0.020 . 1 . . . . A 35 ALA HB2 . 34119 1 227 . 1 1 35 35 ALA HB3 H 1 1.483 0.020 . 1 . . . . A 35 ALA HB3 . 34119 1 228 . 1 1 36 36 PRO HA H 1 4.650 0.020 . 1 . . . . A 36 PRO HA . 34119 1 229 . 1 1 36 36 PRO HB2 H 1 2.204 0.020 . 2 . . . . A 36 PRO HB2 . 34119 1 230 . 1 1 36 36 PRO HB3 H 1 1.874 0.020 . 2 . . . . A 36 PRO HB3 . 34119 1 231 . 1 1 36 36 PRO HG2 H 1 2.008 0.020 . 1 . . . . A 36 PRO HG2 . 34119 1 232 . 1 1 36 36 PRO HG3 H 1 2.008 0.020 . 1 . . . . A 36 PRO HG3 . 34119 1 233 . 1 1 36 36 PRO HD2 H 1 3.841 0.020 . 2 . . . . A 36 PRO HD2 . 34119 1 234 . 1 1 36 36 PRO HD3 H 1 3.683 0.020 . 2 . . . . A 36 PRO HD3 . 34119 1 235 . 1 1 37 37 PRO HA H 1 3.125 0.020 . 1 . . . . A 37 PRO HA . 34119 1 236 . 1 1 37 37 PRO HB2 H 1 1.461 0.020 . 2 . . . . A 37 PRO HB2 . 34119 1 237 . 1 1 37 37 PRO HB3 H 1 1.045 0.020 . 2 . . . . A 37 PRO HB3 . 34119 1 238 . 1 1 37 37 PRO HG2 H 1 1.796 0.020 . 2 . . . . A 37 PRO HG2 . 34119 1 239 . 1 1 37 37 PRO HG3 H 1 1.586 0.020 . 2 . . . . A 37 PRO HG3 . 34119 1 240 . 1 1 37 37 PRO HD2 H 1 3.439 0.020 . 1 . . . . A 37 PRO HD2 . 34119 1 241 . 1 1 37 37 PRO HD3 H 1 3.439 0.020 . 1 . . . . A 37 PRO HD3 . 34119 1 242 . 1 1 38 38 PRO HA H 1 4.352 0.020 . 1 . . . . A 38 PRO HA . 34119 1 243 . 1 1 38 38 PRO HB2 H 1 2.228 0.020 . 2 . . . . A 38 PRO HB2 . 34119 1 244 . 1 1 38 38 PRO HB3 H 1 1.944 0.020 . 2 . . . . A 38 PRO HB3 . 34119 1 245 . 1 1 38 38 PRO HG2 H 1 1.864 0.020 . 1 . . . . A 38 PRO HG2 . 34119 1 246 . 1 1 38 38 PRO HG3 H 1 1.864 0.020 . 1 . . . . A 38 PRO HG3 . 34119 1 247 . 1 1 38 38 PRO HD2 H 1 3.150 0.020 . 2 . . . . A 38 PRO HD2 . 34119 1 248 . 1 1 38 38 PRO HD3 H 1 2.993 0.020 . 2 . . . . A 38 PRO HD3 . 34119 1 249 . 1 1 39 39 SER H H 1 7.946 0.020 . 1 . . . . A 39 SER H . 34119 1 250 . 1 1 39 39 SER HA H 1 4.339 0.020 . 1 . . . . A 39 SER HA . 34119 1 251 . 1 1 39 39 SER HB2 H 1 3.882 0.020 . 2 . . . . A 39 SER HB2 . 34119 1 252 . 1 1 39 39 SER HB3 H 1 3.800 0.020 . 2 . . . . A 39 SER HB3 . 34119 1 stop_ save_