data_50492 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50492 _Entry.Title ; 1H and 13C chemical shifts for [DOrn1,DPro2] analogue of hECP30 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-30 _Entry.Accession_date 2020-09-30 _Entry.Last_release_date 2020-09-30 _Entry.Original_release_date 2020-09-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Belen Chaves-Arquero . . . 0000-0002-2761-2336 50492 2 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 50492 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50492 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 117 50492 '1H chemical shifts' 242 50492 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-08-18 2020-09-30 update BMRB 'update entry citation' 50492 1 . . 2021-08-11 2020-09-30 original author 'original release' 50492 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50486 'hECP30 in aqueous solution' 50492 BMRB 50487 'Orn analog of hECP30 in aqueous solution' 50492 BMRB 50488 '[D-Orn1,D-Pro2] Orn analog of hECP30 in aqueous solution' 50492 BMRB 50489 '[DPro2] Orn analogue of hECP30 in aqueous solution' 50492 BMRB 50490 'hECP30 in DPC micelles' 50492 BMRB 50491 'Orn analogue of hECP30 in DPC micelles' 50492 BMRB 50493 '[DPro2]-Orn analogue of hECP30 in DPC micelles' 50492 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50492 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34342438 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Rationally Modified Antimicrobial Peptides from the N-Terminal Domain of Human RNase 3 Show Exceptional Serum Stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 15 _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 11472 _Citation.Page_last 11482 _Citation.Year 2021 _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 Daniel Sandin . . . . 50492 1 2 Javier Valle . . . . 50492 1 3 Belen Chaves-Arquero . . . . 50492 1 4 Guillem Prats-Ejarque . . . . 50492 1 5 Maria-Nieves Larrosa . . . . 50492 1 6 Juan Gonzalez . J. . . 50492 1 7 'M. Angeles' Jimenez . . . . 50492 1 8 Ester Boix . . . . 50492 1 9 David Andreu . . . . 50492 1 10 Marc Torrent . . . . 50492 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide, eosinophil cationic protein' 50492 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50492 _Assembly.ID 1 _Assembly.Name [D-Orn1,D-Pro2]-Orn-hECP30 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 [D-Orn1,D-Pro2]-Orn-hECP30 1 $entity_1 . . yes native no no . . . 50492 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50492 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXFTXAQWFAIQHISPXTIA MXAINNYXWXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'X is Ornithine (Orn), except for the C-terminal X, which is the amidated C-terminal carboxylate' _Entity.Polymer_author_seq_details ; X1 and P2 are D-aminoacids X1 is D-Orn1 P2 is D-Pro2 ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 31 _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 3505.15 _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 . ORD . 50492 1 2 . DPR . 50492 1 3 . PHE . 50492 1 4 . THR . 50492 1 5 . ORN . 50492 1 6 . ALA . 50492 1 7 . GLN . 50492 1 8 . TRP . 50492 1 9 . PHE . 50492 1 10 . ALA . 50492 1 11 . ILE . 50492 1 12 . GLN . 50492 1 13 . HIS . 50492 1 14 . ILE . 50492 1 15 . SER . 50492 1 16 . PRO . 50492 1 17 . ORN . 50492 1 18 . THR . 50492 1 19 . ILE . 50492 1 20 . ALA . 50492 1 21 . MET . 50492 1 22 . ORN . 50492 1 23 . ALA . 50492 1 24 . ILE . 50492 1 25 . ASN . 50492 1 26 . ASN . 50492 1 27 . TYR . 50492 1 28 . ORN . 50492 1 29 . TRP . 50492 1 30 . ORN . 50492 1 31 . NH2 . 50492 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 . ORD 1 1 50492 1 . DPR 2 2 50492 1 . PHE 3 3 50492 1 . THR 4 4 50492 1 . ORN 5 5 50492 1 . ALA 6 6 50492 1 . GLN 7 7 50492 1 . TRP 8 8 50492 1 . PHE 9 9 50492 1 . ALA 10 10 50492 1 . ILE 11 11 50492 1 . GLN 12 12 50492 1 . HIS 13 13 50492 1 . ILE 14 14 50492 1 . SER 15 15 50492 1 . PRO 16 16 50492 1 . ORN 17 17 50492 1 . THR 18 18 50492 1 . ILE 19 19 50492 1 . ALA 20 20 50492 1 . MET 21 21 50492 1 . ORN 22 22 50492 1 . ALA 23 23 50492 1 . ILE 24 24 50492 1 . ASN 25 25 50492 1 . ASN 26 26 50492 1 . TYR 27 27 50492 1 . ORN 28 28 50492 1 . TRP 29 29 50492 1 . ORN 30 30 50492 1 . NH2 31 31 50492 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50492 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 50492 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50492 _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' . . . . . . . . . . . . . . . . 50492 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ORD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORD _Chem_comp.Entry_ID 50492 _Chem_comp.ID ORD _Chem_comp.Provenance PDB _Chem_comp.Name D-ORNITHINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code ORD _Chem_comp.PDB_code ORD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ORD _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 1DSR _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 AHLPHDHHMVZTML-SCSAIBSYSA-N InChIKey InChI 1.03 50492 ORD C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.6.1 50492 ORD C(C[C@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.6.1 50492 ORD InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 InChI InChI 1.03 50492 ORD NCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.352 50492 ORD NCCC[CH](N)C(O)=O SMILES CACTVS 3.352 50492 ORD O=C(O)C(N)CCCN SMILES ACDLabs 10.04 50492 ORD 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)-2,5-diaminopentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 50492 ORD D-ornithine 'SYSTEMATIC NAME' ACDLabs 10.04 50492 ORD 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 . . . . 21.260 . 24.134 . 16.013 . -0.758 1.774 0.274 1 . 50492 ORD CA CA CA CA . C . . R 0 . . . 1 no no . . . . 22.332 . 23.116 . 15.912 . -0.782 0.321 0.488 2 . 50492 ORD CB CB CB CB . C . . N 0 . . . 1 no no . . . . 23.067 . 23.216 . 14.545 . 0.368 -0.327 -0.286 3 . 50492 ORD CG CG CG CG . C . . N 0 . . . 1 no no . . . . 23.847 . 24.521 . 14.261 . 1.703 0.146 0.294 4 . 50492 ORD CD CD CD CD . C . . N 0 . . . 1 no no . . . . 24.468 . 24.535 . 12.855 . 2.853 -0.502 -0.479 5 . 50492 ORD NE NE NE NE . N . . N 0 . . . 1 no no . . . . 25.091 . 25.853 . 12.605 . 4.135 -0.049 0.078 6 . 50492 ORD O O O O . O . . N 0 . . . 1 no no . . . . 20.797 . 21.414 . 15.164 . -2.762 0.392 -0.787 7 . 50492 ORD OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 22.101 . 20.852 . 16.914 . -2.518 -1.434 0.435 8 . 50492 ORD C C C C . C . . N 0 . . . 1 no no . . . . 21.664 . 21.719 . 15.988 . -2.093 -0.237 -0.002 9 . 50492 ORD H H H H . H . . N 0 . . . 1 no no . . . . 21.107 . 24.363 . 16.974 . -0.860 1.997 -0.705 10 . 50492 ORD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 21.533 . 24.956 . 15.514 . -1.468 2.232 0.825 11 . 50492 ORD HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.058 . 23.275 . 16.723 . -0.670 0.108 1.551 12 . 50492 ORD HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 23.794 . 22.392 . 14.509 . 0.299 -1.411 -0.200 13 . 50492 ORD HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 22.272 . 23.182 . 13.785 . 0.307 -0.041 -1.336 14 . 50492 ORD HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 23.152 . 25.369 . 14.345 . 1.773 1.230 0.208 15 . 50492 ORD HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 24.665 . 24.592 . 14.993 . 1.765 -0.140 1.344 16 . 50492 ORD HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 25.233 . 23.748 . 12.784 . 2.783 -1.587 -0.393 17 . 50492 ORD HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 23.684 . 24.352 . 12.106 . 2.792 -0.217 -1.529 18 . 50492 ORD HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 25.232 . 26.326 . 13.475 . 4.189 -0.245 1.066 19 . 50492 ORD HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 25.972 . 25.724 . 12.150 . 4.911 -0.463 -0.416 20 . 50492 ORD HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 21.645 . 20.025 . 16.814 . -3.365 -1.750 0.093 21 . 50492 ORD 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 . 50492 ORD 2 . SING CA CB no N 2 . 50492 ORD 3 . SING CA C no N 3 . 50492 ORD 4 . SING CB CG no N 4 . 50492 ORD 5 . SING CG CD no N 5 . 50492 ORD 6 . SING CD NE no N 6 . 50492 ORD 7 . DOUB C O no N 7 . 50492 ORD 8 . SING C OXT no N 8 . 50492 ORD 9 . SING N H no N 9 . 50492 ORD 10 . SING N H2 no N 10 . 50492 ORD 11 . SING CA HA no N 11 . 50492 ORD 12 . SING CB HB2 no N 12 . 50492 ORD 13 . SING CB HB3 no N 13 . 50492 ORD 14 . SING CG HG2 no N 14 . 50492 ORD 15 . SING CG HG3 no N 15 . 50492 ORD 16 . SING CD HD2 no N 16 . 50492 ORD 17 . SING CD HD3 no N 17 . 50492 ORD 18 . SING NE HE1 no N 18 . 50492 ORD 19 . SING NE HE2 no N 19 . 50492 ORD 20 . SING OXT HXT no N 20 . 50492 ORD stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 50492 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/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 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 50492 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50492 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 50492 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 50492 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 50492 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 50492 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 50492 DPR 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)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 50492 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 50492 DPR 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 . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 50492 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 50492 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 50492 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 50492 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 50492 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 50492 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 50492 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 50492 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 50492 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 50492 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 50492 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 50492 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 50492 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 50492 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 50492 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 50492 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 50492 DPR 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 . 50492 DPR 2 . SING N CD no N 2 . 50492 DPR 3 . SING N H no N 3 . 50492 DPR 4 . SING CA CB no N 4 . 50492 DPR 5 . SING CA C no N 5 . 50492 DPR 6 . SING CA HA no N 6 . 50492 DPR 7 . SING CB CG no N 7 . 50492 DPR 8 . SING CB HB2 no N 8 . 50492 DPR 9 . SING CB HB3 no N 9 . 50492 DPR 10 . SING CG CD no N 10 . 50492 DPR 11 . SING CG HG2 no N 11 . 50492 DPR 12 . SING CG HG3 no N 12 . 50492 DPR 13 . SING CD HD2 no N 13 . 50492 DPR 14 . SING CD HD3 no N 14 . 50492 DPR 15 . DOUB C O no N 15 . 50492 DPR 16 . SING C OXT no N 16 . 50492 DPR 17 . SING OXT HXT no N 17 . 50492 DPR stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 50492 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ORN _Chem_comp.PDB_code ORN _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 A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/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 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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 50492 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 50492 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50492 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 50492 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 50492 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 50492 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 50492 ORN 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)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50492 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 50492 ORN 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 . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 50492 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 50492 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 50492 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 50492 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 50492 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 50492 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 50492 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 50492 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 50492 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 50492 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 50492 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 50492 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 50492 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 50492 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 50492 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 50492 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 50492 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 50492 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 50492 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 50492 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 50492 ORN 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 . 50492 ORN 2 . SING N H no N 2 . 50492 ORN 3 . SING N H2 no N 3 . 50492 ORN 4 . SING CA CB no N 4 . 50492 ORN 5 . SING CA C no N 5 . 50492 ORN 6 . SING CA HA no N 6 . 50492 ORN 7 . SING CB CG no N 7 . 50492 ORN 8 . SING CB HB2 no N 8 . 50492 ORN 9 . SING CB HB3 no N 9 . 50492 ORN 10 . SING CG CD no N 10 . 50492 ORN 11 . SING CG HG2 no N 11 . 50492 ORN 12 . SING CG HG3 no N 12 . 50492 ORN 13 . SING CD NE no N 13 . 50492 ORN 14 . SING CD HD2 no N 14 . 50492 ORN 15 . SING CD HD3 no N 15 . 50492 ORN 16 . SING NE HE1 no N 16 . 50492 ORN 17 . SING NE HE2 no N 17 . 50492 ORN 18 . DOUB C O no N 18 . 50492 ORN 19 . SING C OXT no N 19 . 50492 ORN 20 . SING OXT HXT no N 20 . 50492 ORN stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50492 _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 50492 NH2 N SMILES ACDLabs 10.04 50492 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50492 NH2 [NH2] SMILES CACTVS 3.341 50492 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50492 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50492 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50492 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 50492 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 . 50492 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50492 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50492 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 . 50492 NH2 2 . SING N HN2 no N 2 . 50492 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50492 _Sample.ID 1 _Sample.Name H20-DPC _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 [D-Orn1,D-Pro2]-Orn-hECP30 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50492 1 2 H2O 'natural abundance' . . . . . . 90 . . v/v . . . . 50492 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . v/v . . . . 50492 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 50492 1 5 DPC '[U-98% 2H]' . . . . . . 50 . . mM . . . . 50492 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50492 _Sample.ID 2 _Sample.Name D2O-DPC _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 [D-Orn1,D-Pro2]-Orn-hECP30 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50492 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 50492 2 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 50492 2 4 DPC '[U-98% 2H]' . . . . . . 50 . . mM . . . . 50492 2 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 50492 _Sample_condition_list.ID 1 _Sample_condition_list.Name 25C _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.4 . pH 50492 1 pressure 1 . atm 50492 1 temperature 298 . K 50492 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50492 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50492 1 processing . 50492 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50492 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50492 2 'peak picking' . 50492 2 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 50492 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50492 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 7 '1D 1H' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50492 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 50492 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference 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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50492 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50492 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 50492 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name opOrn-hECP30_DPC25HD _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H COSY' . . . 50492 1 3 '2D 1H-1H TOCSY' . . . 50492 1 4 '2D 1H-1H NOESY' . . . 50492 1 5 '2D 1H-13C HSQC aliphatic' . . . 50492 1 6 '2D 1H-13C HSQC aromatic' . . . 50492 1 8 '2D 1H-1H TOCSY' . . . 50492 1 9 '2D 1H-1H NOESY' . . . 50492 1 10 '2D 1H-13C HSQC aliphatic' . . . 50492 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50492 1 2 $software_2 . . 50492 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 ORD HA H 1 4.310 0.004 . 1 . . . . . 1 DORN HA . 50492 1 2 . 1 . 1 1 1 ORD HB2 H 1 1.916 0.003 . 2 . . . . . 1 DORN HB2 . 50492 1 3 . 1 . 1 1 1 ORD HB3 H 1 1.916 0.003 . 2 . . . . . 1 DORN HB3 . 50492 1 4 . 1 . 1 1 1 ORD HG2 H 1 1.714 0.002 . 2 . . . . . 1 DORN HG2 . 50492 1 5 . 1 . 1 1 1 ORD HG3 H 1 1.784 0.002 . 2 . . . . . 1 DORN HG3 . 50492 1 6 . 1 . 1 1 1 ORD HD2 H 1 2.982 0.000 . 2 . . . . . 1 DORN HD2 . 50492 1 7 . 1 . 1 1 1 ORD HD3 H 1 2.982 0.000 . 2 . . . . . 1 DORN HD3 . 50492 1 8 . 1 . 1 1 1 ORD CA C 13 53.678 0.052 . 1 . . . . . 1 DORN CA . 50492 1 9 . 1 . 1 1 1 ORD CB C 13 29.853 0.025 . 1 . . . . . 1 DORN CB . 50492 1 10 . 1 . 1 1 1 ORD CG C 13 24.456 0.045 . 1 . . . . . 1 DORN CG . 50492 1 11 . 1 . 1 2 2 DPR HA H 1 4.563 0.005 . 1 . . . . . 2 DPRO HA . 50492 1 12 . 1 . 1 2 2 DPR HB2 H 1 0.999 0.004 . 2 . . . . . 2 DPRO HB2 . 50492 1 13 . 1 . 1 2 2 DPR HB3 H 1 1.996 0.003 . 2 . . . . . 2 DPRO HB3 . 50492 1 14 . 1 . 1 2 2 DPR HG2 H 1 1.522 0.004 . 2 . . . . . 2 DPRO HG2 . 50492 1 15 . 1 . 1 2 2 DPR HG3 H 1 1.773 0.004 . 2 . . . . . 2 DPRO HG3 . 50492 1 16 . 1 . 1 2 2 DPR HD2 H 1 3.343 0.003 . 2 . . . . . 2 DPRO HD2 . 50492 1 17 . 1 . 1 2 2 DPR HD3 H 1 3.712 0.003 . 2 . . . . . 2 DPRO HD3 . 50492 1 18 . 1 . 1 2 2 DPR CA C 13 62.964 0.000 . 1 . . . . . 2 DPRO CA . 50492 1 19 . 1 . 1 2 2 DPR CB C 13 32.405 0.023 . 1 . . . . . 2 DPRO CB . 50492 1 20 . 1 . 1 2 2 DPR CG C 13 27.185 0.024 . 1 . . . . . 2 DPRO CG . 50492 1 21 . 1 . 1 2 2 DPR CD C 13 50.334 0.029 . 1 . . . . . 2 DPRO CD . 50492 1 22 . 1 . 1 3 3 PHE H H 1 8.657 0.003 . 1 . . . . . 3 PHE H . 50492 1 23 . 1 . 1 3 3 PHE HA H 1 5.171 0.004 . 1 . . . . . 3 PHE HA . 50492 1 24 . 1 . 1 3 3 PHE HB2 H 1 2.244 0.003 . 2 . . . . . 3 PHE HB2 . 50492 1 25 . 1 . 1 3 3 PHE HB3 H 1 3.236 0.005 . 2 . . . . . 3 PHE HB3 . 50492 1 26 . 1 . 1 3 3 PHE HD1 H 1 6.936 0.003 . 1 . . . . . 3 PHE HD1 . 50492 1 27 . 1 . 1 3 3 PHE HD2 H 1 6.936 0.003 . 1 . . . . . 3 PHE HD2 . 50492 1 28 . 1 . 1 3 3 PHE HE1 H 1 7.045 0.003 . 1 . . . . . 3 PHE HE1 . 50492 1 29 . 1 . 1 3 3 PHE HE2 H 1 7.045 0.003 . 1 . . . . . 3 PHE HE2 . 50492 1 30 . 1 . 1 3 3 PHE HZ H 1 6.985 0.003 . 1 . . . . . 3 PHE HZ . 50492 1 31 . 1 . 1 3 3 PHE CA C 13 56.128 0.000 . 1 . . . . . 3 PHE CA . 50492 1 32 . 1 . 1 3 3 PHE CB C 13 41.539 0.053 . 1 . . . . . 3 PHE CB . 50492 1 33 . 1 . 1 3 3 PHE CD1 C 13 132.112 0.000 . 1 . . . . . 3 PHE CD1 . 50492 1 34 . 1 . 1 3 3 PHE CD2 C 13 132.112 0.000 . 1 . . . . . 3 PHE CD2 . 50492 1 35 . 1 . 1 3 3 PHE CE1 C 13 130.398 0.000 . 1 . . . . . 3 PHE CE1 . 50492 1 36 . 1 . 1 3 3 PHE CE2 C 13 130.398 0.000 . 1 . . . . . 3 PHE CE2 . 50492 1 37 . 1 . 1 3 3 PHE CZ C 13 128.461 0.000 . 1 . . . . . 3 PHE CZ . 50492 1 38 . 1 . 1 4 4 THR H H 1 8.812 0.005 . 1 . . . . . 4 THR H . 50492 1 39 . 1 . 1 4 4 THR HA H 1 4.557 0.004 . 1 . . . . . 4 THR HA . 50492 1 40 . 1 . 1 4 4 THR HB H 1 4.796 0.000 . 1 . . . . . 4 THR HB . 50492 1 41 . 1 . 1 4 4 THR HG1 H 1 5.902 0.003 . 1 . . . . . 4 THR HG1 . 50492 1 42 . 1 . 1 4 4 THR HG21 H 1 1.352 0.001 . 1 . . . . . 4 THR QG2 . 50492 1 43 . 1 . 1 4 4 THR HG22 H 1 1.352 0.001 . 1 . . . . . 4 THR QG2 . 50492 1 44 . 1 . 1 4 4 THR HG23 H 1 1.352 0.001 . 1 . . . . . 4 THR QG2 . 50492 1 45 . 1 . 1 4 4 THR CA C 13 60.868 0.000 . 1 . . . . . 4 THR CA . 50492 1 46 . 1 . 1 4 4 THR CB C 13 71.111 0.000 . 1 . . . . . 4 THR CB . 50492 1 47 . 1 . 1 4 4 THR CG2 C 13 21.786 0.016 . 1 . . . . . 4 THR CG2 . 50492 1 48 . 1 . 1 5 5 ORN H H 1 9.071 0.001 . 1 . . . . . 5 ORN H . 50492 1 49 . 1 . 1 5 5 ORN HA H 1 4.223 0.003 . 1 . . . . . 5 ORN HA . 50492 1 50 . 1 . 1 5 5 ORN HB2 H 1 1.955 0.004 . 2 . . . . . 5 ORN HB2 . 50492 1 51 . 1 . 1 5 5 ORN HB3 H 1 2.024 0.004 . 2 . . . . . 5 ORN HB3 . 50492 1 52 . 1 . 1 5 5 ORN HG2 H 1 1.811 0.004 . 2 . . . . . 5 ORN HG2 . 50492 1 53 . 1 . 1 5 5 ORN HG3 H 1 1.953 0.001 . 2 . . . . . 5 ORN HG3 . 50492 1 54 . 1 . 1 5 5 ORN HD2 H 1 3.099 0.002 . 2 . . . . . 5 ORN HD2 . 50492 1 55 . 1 . 1 5 5 ORN HD3 H 1 3.099 0.002 . 2 . . . . . 5 ORN HD3 . 50492 1 56 . 1 . 1 5 5 ORN HE1 H 1 7.710 0.002 . 2 . . . . . 5 ORN HE2 . 50492 1 57 . 1 . 1 5 5 ORN HE2 H 1 7.710 0.002 . 2 . . . . . 5 ORN HE3 . 50492 1 58 . 1 . 1 5 5 ORN CA C 13 60.194 0.019 . 1 . . . . . 5 ORN CA . 50492 1 59 . 1 . 1 5 5 ORN CB C 13 29.763 0.026 . 1 . . . . . 5 ORN CB . 50492 1 60 . 1 . 1 5 5 ORN CG C 13 26.535 0.042 . 1 . . . . . 5 ORN CG . 50492 1 61 . 1 . 1 5 5 ORN CD C 13 41.794 0.115 . 1 . . . . . 5 ORN CD . 50492 1 62 . 1 . 1 6 6 ALA H H 1 8.566 0.001 . 1 . . . . . 6 ALA H . 50492 1 63 . 1 . 1 6 6 ALA HA H 1 4.290 0.004 . 1 . . . . . 6 ALA HA . 50492 1 64 . 1 . 1 6 6 ALA HB1 H 1 1.466 0.002 . 1 . . . . . 6 ALA HB# . 50492 1 65 . 1 . 1 6 6 ALA HB2 H 1 1.466 0.002 . 1 . . . . . 6 ALA HB# . 50492 1 66 . 1 . 1 6 6 ALA HB3 H 1 1.466 0.002 . 1 . . . . . 6 ALA HB# . 50492 1 67 . 1 . 1 6 6 ALA CA C 13 55.085 0.040 . 1 . . . . . 6 ALA CA . 50492 1 68 . 1 . 1 6 6 ALA CB C 13 18.546 0.021 . 1 . . . . . 6 ALA CB . 50492 1 69 . 1 . 1 7 7 GLN H H 1 7.920 0.001 . 1 . . . . . 7 GLN H . 50492 1 70 . 1 . 1 7 7 GLN HA H 1 4.037 0.002 . 1 . . . . . 7 GLN HA . 50492 1 71 . 1 . 1 7 7 GLN HB2 H 1 1.728 0.005 . 2 . . . . . 7 GLN HB2 . 50492 1 72 . 1 . 1 7 7 GLN HB3 H 1 1.728 0.005 . 2 . . . . . 7 GLN HB3 . 50492 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.438 0.002 . 2 . . . . . 7 GLN HG2 . 50492 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.597 0.004 . 2 . . . . . 7 GLN HG3 . 50492 1 75 . 1 . 1 7 7 GLN HE21 H 1 6.988 0.001 . 2 . . . . . 7 GLN HE21 . 50492 1 76 . 1 . 1 7 7 GLN HE22 H 1 7.764 0.001 . 2 . . . . . 7 GLN HE22 . 50492 1 77 . 1 . 1 7 7 GLN CA C 13 59.005 0.042 . 1 . . . . . 7 GLN CA . 50492 1 78 . 1 . 1 7 7 GLN CB C 13 28.424 0.025 . 1 . . . . . 7 GLN CB . 50492 1 79 . 1 . 1 7 7 GLN CG C 13 34.753 0.018 . 1 . . . . . 7 GLN CG . 50492 1 80 . 1 . 1 8 8 TRP H H 1 8.774 0.002 . 1 . . . . . 8 TRP H . 50492 1 81 . 1 . 1 8 8 TRP HA H 1 4.421 0.005 . 1 . . . . . 8 TRP HA . 50492 1 82 . 1 . 1 8 8 TRP HB2 H 1 3.285 0.005 . 2 . . . . . 8 TRP HB2 . 50492 1 83 . 1 . 1 8 8 TRP HB3 H 1 3.330 0.004 . 2 . . . . . 8 TRP HB3 . 50492 1 84 . 1 . 1 8 8 TRP HD1 H 1 7.116 0.001 . 1 . . . . . 8 TRP HD1 . 50492 1 85 . 1 . 1 8 8 TRP HE1 H 1 10.726 0.003 . 1 . . . . . 8 TRP HE1 . 50492 1 86 . 1 . 1 8 8 TRP HE3 H 1 7.327 0.002 . 1 . . . . . 8 TRP HE3 . 50492 1 87 . 1 . 1 8 8 TRP HZ2 H 1 7.624 0.003 . 1 . . . . . 8 TRP HZ2 . 50492 1 88 . 1 . 1 8 8 TRP HZ3 H 1 6.889 0.002 . 1 . . . . . 8 TRP HZ3 . 50492 1 89 . 1 . 1 8 8 TRP HH2 H 1 7.103 0.003 . 1 . . . . . 8 TRP HH2 . 50492 1 90 . 1 . 1 8 8 TRP CA C 13 60.132 0.000 . 1 . . . . . 8 TRP CA . 50492 1 91 . 1 . 1 8 8 TRP CB C 13 29.925 0.006 . 1 . . . . . 8 TRP CB . 50492 1 92 . 1 . 1 8 8 TRP CD1 C 13 127.846 0.000 . 1 . . . . . 8 TRP CD1 . 50492 1 93 . 1 . 1 8 8 TRP CE3 C 13 120.938 0.000 . 1 . . . . . 8 TRP CE3 . 50492 1 94 . 1 . 1 8 8 TRP CZ2 C 13 115.134 0.000 . 1 . . . . . 8 TRP CZ2 . 50492 1 95 . 1 . 1 8 8 TRP CZ3 C 13 121.325 0.000 . 1 . . . . . 8 TRP CZ3 . 50492 1 96 . 1 . 1 8 8 TRP CH2 C 13 123.868 0.000 . 1 . . . . . 8 TRP CH2 . 50492 1 97 . 1 . 1 9 9 PHE H H 1 8.355 0.003 . 1 . . . . . 9 PHE H . 50492 1 98 . 1 . 1 9 9 PHE HA H 1 4.311 0.006 . 1 . . . . . 9 PHE HA . 50492 1 99 . 1 . 1 9 9 PHE HB2 H 1 3.264 0.002 . 2 . . . . . 9 PHE HB2 . 50492 1 100 . 1 . 1 9 9 PHE HB3 H 1 3.264 0.002 . 2 . . . . . 9 PHE HB3 . 50492 1 101 . 1 . 1 9 9 PHE HD1 H 1 7.281 0.004 . 1 . . . . . 9 PHE HD1 . 50492 1 102 . 1 . 1 9 9 PHE HD2 H 1 7.281 0.004 . 1 . . . . . 9 PHE HD2 . 50492 1 103 . 1 . 1 9 9 PHE HE1 H 1 7.251 0.005 . 1 . . . . . 9 PHE HE1 . 50492 1 104 . 1 . 1 9 9 PHE HE2 H 1 7.251 0.005 . 1 . . . . . 9 PHE HE2 . 50492 1 105 . 1 . 1 9 9 PHE HZ H 1 7.114 0.002 . 1 . . . . . 9 PHE HZ . 50492 1 106 . 1 . 1 9 9 PHE CA C 13 61.374 0.001 . 1 . . . . . 9 PHE CA . 50492 1 107 . 1 . 1 9 9 PHE CB C 13 38.955 0.011 . 1 . . . . . 9 PHE CB . 50492 1 108 . 1 . 1 9 9 PHE CD1 C 13 132.068 0.000 . 1 . . . . . 9 PHE CD1 . 50492 1 109 . 1 . 1 9 9 PHE CD2 C 13 132.068 0.000 . 1 . . . . . 9 PHE CD2 . 50492 1 110 . 1 . 1 9 9 PHE CE1 C 13 131.493 0.000 . 1 . . . . . 9 PHE CE1 . 50492 1 111 . 1 . 1 9 9 PHE CE2 C 13 131.493 0.000 . 1 . . . . . 9 PHE CE2 . 50492 1 112 . 1 . 1 9 9 PHE CZ C 13 129.876 0.000 . 1 . . . . . 9 PHE CZ . 50492 1 113 . 1 . 1 10 10 ALA H H 1 7.835 0.005 . 1 . . . . . 10 ALA H . 50492 1 114 . 1 . 1 10 10 ALA HA H 1 4.129 0.003 . 1 . . . . . 10 ALA HA . 50492 1 115 . 1 . 1 10 10 ALA HB1 H 1 1.568 0.003 . 1 . . . . . 10 ALA HB# . 50492 1 116 . 1 . 1 10 10 ALA HB2 H 1 1.568 0.003 . 1 . . . . . 10 ALA HB# . 50492 1 117 . 1 . 1 10 10 ALA HB3 H 1 1.568 0.003 . 1 . . . . . 10 ALA HB# . 50492 1 118 . 1 . 1 10 10 ALA CA C 13 55.290 0.029 . 1 . . . . . 10 ALA CA . 50492 1 119 . 1 . 1 10 10 ALA CB C 13 18.353 0.020 . 1 . . . . . 10 ALA CB . 50492 1 120 . 1 . 1 11 11 ILE H H 1 8.061 0.003 . 1 . . . . . 11 ILE H . 50492 1 121 . 1 . 1 11 11 ILE HA H 1 3.540 0.002 . 1 . . . . . 11 ILE HA . 50492 1 122 . 1 . 1 11 11 ILE HB H 1 1.736 0.003 . 1 . . . . . 11 ILE HB . 50492 1 123 . 1 . 1 11 11 ILE HG12 H 1 0.773 0.002 . 2 . . . . . 11 ILE HG12 . 50492 1 124 . 1 . 1 11 11 ILE HG13 H 1 1.503 0.003 . 2 . . . . . 11 ILE HG13 . 50492 1 125 . 1 . 1 11 11 ILE HG21 H 1 0.678 0.002 . 1 . . . . . 11 ILE QG2 . 50492 1 126 . 1 . 1 11 11 ILE HG22 H 1 0.678 0.002 . 1 . . . . . 11 ILE QG2 . 50492 1 127 . 1 . 1 11 11 ILE HG23 H 1 0.678 0.002 . 1 . . . . . 11 ILE QG2 . 50492 1 128 . 1 . 1 11 11 ILE HD11 H 1 0.124 0.001 . 1 . . . . . 11 ILE QD1 . 50492 1 129 . 1 . 1 11 11 ILE HD12 H 1 0.124 0.001 . 1 . . . . . 11 ILE QD1 . 50492 1 130 . 1 . 1 11 11 ILE HD13 H 1 0.124 0.001 . 1 . . . . . 11 ILE QD1 . 50492 1 131 . 1 . 1 11 11 ILE CA C 13 64.754 0.021 . 1 . . . . . 11 ILE CA . 50492 1 132 . 1 . 1 11 11 ILE CB C 13 38.080 0.014 . 1 . . . . . 11 ILE CB . 50492 1 133 . 1 . 1 11 11 ILE CG1 C 13 29.708 0.048 . 1 . . . . . 11 ILE CG1 . 50492 1 134 . 1 . 1 11 11 ILE CG2 C 13 17.571 0.031 . 1 . . . . . 11 ILE CG2 . 50492 1 135 . 1 . 1 11 11 ILE CD1 C 13 13.184 0.039 . 1 . . . . . 11 ILE CD1 . 50492 1 136 . 1 . 1 12 12 GLN H H 1 7.785 0.002 . 1 . . . . . 12 GLN H . 50492 1 137 . 1 . 1 12 12 GLN HA H 1 3.797 0.002 . 1 . . . . . 12 GLN HA . 50492 1 138 . 1 . 1 12 12 GLN HB2 H 1 1.730 0.005 . 2 . . . . . 12 GLN HB2 . 50492 1 139 . 1 . 1 12 12 GLN HB3 H 1 1.852 0.005 . 2 . . . . . 12 GLN HB3 . 50492 1 140 . 1 . 1 12 12 GLN HG2 H 1 1.969 0.003 . 2 . . . . . 12 GLN HG2 . 50492 1 141 . 1 . 1 12 12 GLN HG3 H 1 2.115 0.004 . 2 . . . . . 12 GLN HG3 . 50492 1 142 . 1 . 1 12 12 GLN HE21 H 1 6.681 0.000 . 2 . . . . . 12 GLN HE21 . 50492 1 143 . 1 . 1 12 12 GLN HE22 H 1 6.986 0.000 . 2 . . . . . 12 GLN HE22 . 50492 1 144 . 1 . 1 12 12 GLN CA C 13 57.706 0.026 . 1 . . . . . 12 GLN CA . 50492 1 145 . 1 . 1 12 12 GLN CB C 13 29.238 0.025 . 1 . . . . . 12 GLN CB . 50492 1 146 . 1 . 1 12 12 GLN CG C 13 34.580 0.028 . 1 . . . . . 12 GLN CG . 50492 1 147 . 1 . 1 13 13 HIS H H 1 7.557 0.002 . 1 . . . . . 13 HIS H . 50492 1 148 . 1 . 1 13 13 HIS HA H 1 4.478 0.003 . 1 . . . . . 13 HIS HA . 50492 1 149 . 1 . 1 13 13 HIS HB2 H 1 2.796 0.005 . 2 . . . . . 13 HIS HB2 . 50492 1 150 . 1 . 1 13 13 HIS HB3 H 1 3.431 0.005 . 2 . . . . . 13 HIS HB3 . 50492 1 151 . 1 . 1 13 13 HIS HD2 H 1 7.093 0.001 . 1 . . . . . 13 HIS HD2 . 50492 1 152 . 1 . 1 13 13 HIS HE1 H 1 7.884 0.004 . 1 . . . . . 13 HIS HE1 . 50492 1 153 . 1 . 1 13 13 HIS CA C 13 56.389 0.000 . 1 . . . . . 13 HIS CA . 50492 1 154 . 1 . 1 13 13 HIS CB C 13 28.729 0.035 . 1 . . . . . 13 HIS CB . 50492 1 155 . 1 . 1 13 13 HIS CD2 C 13 119.711 0.000 . 1 . . . . . 13 HIS CD2 . 50492 1 156 . 1 . 1 13 13 HIS CE1 C 13 135.842 0.000 . 1 . . . . . 13 HIS CE1 . 50492 1 157 . 1 . 1 14 14 ILE H H 1 7.432 0.001 . 1 . . . . . 14 ILE H . 50492 1 158 . 1 . 1 14 14 ILE HA H 1 4.117 0.003 . 1 . . . . . 14 ILE HA . 50492 1 159 . 1 . 1 14 14 ILE HB H 1 1.910 0.003 . 1 . . . . . 14 ILE HB . 50492 1 160 . 1 . 1 14 14 ILE HG12 H 1 1.232 0.004 . 2 . . . . . 14 ILE HG12 . 50492 1 161 . 1 . 1 14 14 ILE HG13 H 1 1.637 0.006 . 2 . . . . . 14 ILE HG13 . 50492 1 162 . 1 . 1 14 14 ILE HG21 H 1 0.870 0.004 . 1 . . . . . 14 ILE QG2 . 50492 1 163 . 1 . 1 14 14 ILE HG22 H 1 0.870 0.004 . 1 . . . . . 14 ILE QG2 . 50492 1 164 . 1 . 1 14 14 ILE HG23 H 1 0.870 0.004 . 1 . . . . . 14 ILE QG2 . 50492 1 165 . 1 . 1 14 14 ILE HD11 H 1 0.821 0.004 . 1 . . . . . 14 ILE QD1 . 50492 1 166 . 1 . 1 14 14 ILE HD12 H 1 0.821 0.004 . 1 . . . . . 14 ILE QD1 . 50492 1 167 . 1 . 1 14 14 ILE HD13 H 1 0.821 0.004 . 1 . . . . . 14 ILE QD1 . 50492 1 168 . 1 . 1 14 14 ILE CA C 13 61.675 0.018 . 1 . . . . . 14 ILE CA . 50492 1 169 . 1 . 1 14 14 ILE CB C 13 39.084 0.020 . 1 . . . . . 14 ILE CB . 50492 1 170 . 1 . 1 14 14 ILE CG1 C 13 27.698 0.025 . 1 . . . . . 14 ILE CG1 . 50492 1 171 . 1 . 1 14 14 ILE CG2 C 13 17.761 0.029 . 1 . . . . . 14 ILE CG2 . 50492 1 172 . 1 . 1 14 14 ILE CD1 C 13 14.070 0.022 . 1 . . . . . 14 ILE CD1 . 50492 1 173 . 1 . 1 15 15 SER H H 1 8.370 0.002 . 1 . . . . . 15 SER H . 50492 1 174 . 1 . 1 15 15 SER HA H 1 4.961 0.004 . 1 . . . . . 15 SER HA . 50492 1 175 . 1 . 1 15 15 SER HB2 H 1 3.926 0.004 . 2 . . . . . 15 SER HB2 . 50492 1 176 . 1 . 1 15 15 SER HB3 H 1 3.985 0.004 . 2 . . . . . 15 SER HB3 . 50492 1 177 . 1 . 1 15 15 SER CA C 13 54.630 0.000 . 1 . . . . . 15 SER CA . 50492 1 178 . 1 . 1 15 15 SER CB C 13 63.415 0.040 . 1 . . . . . 15 SER CB . 50492 1 179 . 1 . 1 16 16 PRO HA H 1 4.152 0.006 . 1 . . . . . 16 PRO HA . 50492 1 180 . 1 . 1 16 16 PRO HB2 H 1 2.005 0.005 . 2 . . . . . 16 PRO HB2 . 50492 1 181 . 1 . 1 16 16 PRO HB3 H 1 2.174 0.006 . 2 . . . . . 16 PRO HB3 . 50492 1 182 . 1 . 1 16 16 PRO HG2 H 1 1.836 0.003 . 2 . . . . . 16 PRO HG2 . 50492 1 183 . 1 . 1 16 16 PRO HG3 H 1 2.159 0.003 . 2 . . . . . 16 PRO HG3 . 50492 1 184 . 1 . 1 16 16 PRO HD2 H 1 3.966 0.004 . 2 . . . . . 16 PRO HD2 . 50492 1 185 . 1 . 1 16 16 PRO HD3 H 1 4.120 0.005 . 2 . . . . . 16 PRO HD3 . 50492 1 186 . 1 . 1 16 16 PRO CA C 13 65.322 0.011 . 1 . . . . . 16 PRO CA . 50492 1 187 . 1 . 1 16 16 PRO CB C 13 32.446 0.024 . 1 . . . . . 16 PRO CB . 50492 1 188 . 1 . 1 16 16 PRO CG C 13 27.942 0.023 . 1 . . . . . 16 PRO CG . 50492 1 189 . 1 . 1 16 16 PRO CD C 13 50.797 0.015 . 1 . . . . . 16 PRO CD . 50492 1 190 . 1 . 1 17 17 ORN H H 1 8.685 0.002 . 1 . . . . . 17 ORN H . 50492 1 191 . 1 . 1 17 17 ORN HA H 1 3.955 0.002 . 1 . . . . . 17 ORN HA . 50492 1 192 . 1 . 1 17 17 ORN HB2 H 1 1.914 0.004 . 2 . . . . . 17 ORN HB2 . 50492 1 193 . 1 . 1 17 17 ORN HB3 H 1 1.914 0.004 . 2 . . . . . 17 ORN HB3 . 50492 1 194 . 1 . 1 17 17 ORN HG2 H 1 1.700 0.006 . 2 . . . . . 17 ORN HG2 . 50492 1 195 . 1 . 1 17 17 ORN HG3 H 1 1.779 0.004 . 2 . . . . . 17 ORN HG3 . 50492 1 196 . 1 . 1 17 17 ORN HD2 H 1 3.015 0.004 . 2 . . . . . 17 ORN HD2 . 50492 1 197 . 1 . 1 17 17 ORN HD3 H 1 3.015 0.004 . 2 . . . . . 17 ORN HD3 . 50492 1 198 . 1 . 1 17 17 ORN HE1 H 1 7.892 0.000 . 2 . . . . . 17 ORN HE2 . 50492 1 199 . 1 . 1 17 17 ORN HE2 H 1 7.892 0.000 . 2 . . . . . 17 ORN HE3 . 50492 1 200 . 1 . 1 17 17 ORN CA C 13 59.804 0.034 . 1 . . . . . 17 ORN CA . 50492 1 201 . 1 . 1 17 17 ORN CB C 13 30.184 0.025 . 1 . . . . . 17 ORN CB . 50492 1 202 . 1 . 1 17 17 ORN CG C 13 26.535 0.052 . 1 . . . . . 17 ORN CG . 50492 1 203 . 1 . 1 17 17 ORN CD C 13 41.750 0.105 . 1 . . . . . 17 ORN CD . 50492 1 204 . 1 . 1 18 18 THR H H 1 7.672 0.001 . 1 . . . . . 18 THR H . 50492 1 205 . 1 . 1 18 18 THR HA H 1 4.025 0.006 . 1 . . . . . 18 THR HA . 50492 1 206 . 1 . 1 18 18 THR HB H 1 4.327 0.003 . 1 . . . . . 18 THR HB . 50492 1 207 . 1 . 1 18 18 THR HG21 H 1 1.272 0.001 . 1 . . . . . 18 THR QG2 . 50492 1 208 . 1 . 1 18 18 THR HG22 H 1 1.272 0.001 . 1 . . . . . 18 THR QG2 . 50492 1 209 . 1 . 1 18 18 THR HG23 H 1 1.272 0.001 . 1 . . . . . 18 THR QG2 . 50492 1 210 . 1 . 1 18 18 THR CA C 13 65.687 0.076 . 1 . . . . . 18 THR CA . 50492 1 211 . 1 . 1 18 18 THR CB C 13 68.749 0.000 . 1 . . . . . 18 THR CB . 50492 1 212 . 1 . 1 18 18 THR CG2 C 13 22.131 0.017 . 1 . . . . . 18 THR CG2 . 50492 1 213 . 1 . 1 19 19 ILE H H 1 7.763 0.003 . 1 . . . . . 19 ILE H . 50492 1 214 . 1 . 1 19 19 ILE HA H 1 3.791 0.002 . 1 . . . . . 19 ILE HA . 50492 1 215 . 1 . 1 19 19 ILE HB H 1 1.911 0.003 . 1 . . . . . 19 ILE HB . 50492 1 216 . 1 . 1 19 19 ILE HG12 H 1 1.242 0.007 . 2 . . . . . 19 ILE HG12 . 50492 1 217 . 1 . 1 19 19 ILE HG13 H 1 1.658 0.003 . 2 . . . . . 19 ILE HG13 . 50492 1 218 . 1 . 1 19 19 ILE HG21 H 1 0.922 0.002 . 1 . . . . . 19 ILE QG2 . 50492 1 219 . 1 . 1 19 19 ILE HG22 H 1 0.922 0.002 . 1 . . . . . 19 ILE QG2 . 50492 1 220 . 1 . 1 19 19 ILE HG23 H 1 0.922 0.002 . 1 . . . . . 19 ILE QG2 . 50492 1 221 . 1 . 1 19 19 ILE HD11 H 1 0.845 0.005 . 1 . . . . . 19 ILE QD1 . 50492 1 222 . 1 . 1 19 19 ILE HD12 H 1 0.845 0.005 . 1 . . . . . 19 ILE QD1 . 50492 1 223 . 1 . 1 19 19 ILE HD13 H 1 0.845 0.005 . 1 . . . . . 19 ILE QD1 . 50492 1 224 . 1 . 1 19 19 ILE CA C 13 64.167 0.032 . 1 . . . . . 19 ILE CA . 50492 1 225 . 1 . 1 19 19 ILE CB C 13 37.959 0.006 . 1 . . . . . 19 ILE CB . 50492 1 226 . 1 . 1 19 19 ILE CG1 C 13 28.459 0.026 . 1 . . . . . 19 ILE CG1 . 50492 1 227 . 1 . 1 19 19 ILE CG2 C 13 17.746 0.032 . 1 . . . . . 19 ILE CG2 . 50492 1 228 . 1 . 1 19 19 ILE CD1 C 13 13.380 0.033 . 1 . . . . . 19 ILE CD1 . 50492 1 229 . 1 . 1 20 20 ALA H H 1 8.265 0.001 . 1 . . . . . 20 ALA H . 50492 1 230 . 1 . 1 20 20 ALA HA H 1 4.048 0.005 . 1 . . . . . 20 ALA HA . 50492 1 231 . 1 . 1 20 20 ALA HB1 H 1 1.445 0.005 . 1 . . . . . 20 ALA HB# . 50492 1 232 . 1 . 1 20 20 ALA HB2 H 1 1.445 0.005 . 1 . . . . . 20 ALA HB# . 50492 1 233 . 1 . 1 20 20 ALA HB3 H 1 1.445 0.005 . 1 . . . . . 20 ALA HB# . 50492 1 234 . 1 . 1 20 20 ALA CA C 13 55.064 0.001 . 1 . . . . . 20 ALA CA . 50492 1 235 . 1 . 1 20 20 ALA CB C 13 18.745 0.021 . 1 . . . . . 20 ALA CB . 50492 1 236 . 1 . 1 21 21 MET H H 1 8.146 0.002 . 1 . . . . . 21 MET H . 50492 1 237 . 1 . 1 21 21 MET HA H 1 4.305 0.003 . 1 . . . . . 21 MET HA . 50492 1 238 . 1 . 1 21 21 MET HB2 H 1 2.140 0.007 . 2 . . . . . 21 MET HB2 . 50492 1 239 . 1 . 1 21 21 MET HB3 H 1 2.179 0.004 . 2 . . . . . 21 MET HB3 . 50492 1 240 . 1 . 1 21 21 MET HG2 H 1 2.666 0.004 . 2 . . . . . 21 MET HG2 . 50492 1 241 . 1 . 1 21 21 MET HG3 H 1 2.773 0.003 . 2 . . . . . 21 MET HG3 . 50492 1 242 . 1 . 1 21 21 MET HE1 H 1 2.086 0.001 . 1 . . . . . 21 MET HE# . 50492 1 243 . 1 . 1 21 21 MET HE2 H 1 2.086 0.001 . 1 . . . . . 21 MET HE# . 50492 1 244 . 1 . 1 21 21 MET HE3 H 1 2.086 0.001 . 1 . . . . . 21 MET HE# . 50492 1 245 . 1 . 1 21 21 MET CA C 13 57.602 0.075 . 1 . . . . . 21 MET CA . 50492 1 246 . 1 . 1 21 21 MET CB C 13 31.736 0.010 . 1 . . . . . 21 MET CB . 50492 1 247 . 1 . 1 21 21 MET CG C 13 32.289 0.027 . 1 . . . . . 21 MET CG . 50492 1 248 . 1 . 1 21 21 MET CE C 13 16.794 0.015 . 1 . . . . . 21 MET CE . 50492 1 249 . 1 . 1 22 22 ORN H H 1 8.003 0.003 . 1 . . . . . 22 ORN H . 50492 1 250 . 1 . 1 22 22 ORN HA H 1 4.128 0.002 . 1 . . . . . 22 ORN HA . 50492 1 251 . 1 . 1 22 22 ORN HB2 H 1 1.980 0.004 . 2 . . . . . 22 ORN HB2 . 50492 1 252 . 1 . 1 22 22 ORN HB3 H 1 1.980 0.004 . 2 . . . . . 22 ORN HB3 . 50492 1 253 . 1 . 1 22 22 ORN HG2 H 1 1.787 0.008 . 2 . . . . . 22 ORN HG2 . 50492 1 254 . 1 . 1 22 22 ORN HG3 H 1 1.884 0.002 . 2 . . . . . 22 ORN HG3 . 50492 1 255 . 1 . 1 22 22 ORN HD2 H 1 2.988 0.002 . 2 . . . . . 22 ORN HD2 . 50492 1 256 . 1 . 1 22 22 ORN HD3 H 1 2.988 0.002 . 2 . . . . . 22 ORN HD3 . 50492 1 257 . 1 . 1 22 22 ORN HE1 H 1 7.793 0.001 . 2 . . . . . 22 ORN HE2 . 50492 1 258 . 1 . 1 22 22 ORN HE2 H 1 7.793 0.001 . 2 . . . . . 22 ORN HE3 . 50492 1 259 . 1 . 1 22 22 ORN CA C 13 58.748 0.007 . 1 . . . . . 22 ORN CA . 50492 1 260 . 1 . 1 22 22 ORN CB C 13 29.786 0.025 . 1 . . . . . 22 ORN CB . 50492 1 261 . 1 . 1 22 22 ORN CG C 13 26.549 0.039 . 1 . . . . . 22 ORN CG . 50492 1 262 . 1 . 1 22 22 ORN CD C 13 41.712 0.105 . 1 . . . . . 22 ORN CD . 50492 1 263 . 1 . 1 23 23 ALA H H 1 8.034 0.004 . 1 . . . . . 23 ALA H . 50492 1 264 . 1 . 1 23 23 ALA HA H 1 4.191 0.002 . 1 . . . . . 23 ALA HA . 50492 1 265 . 1 . 1 23 23 ALA HB1 H 1 1.541 0.004 . 1 . . . . . 23 ALA HB# . 50492 1 266 . 1 . 1 23 23 ALA HB2 H 1 1.541 0.004 . 1 . . . . . 23 ALA HB# . 50492 1 267 . 1 . 1 23 23 ALA HB3 H 1 1.541 0.004 . 1 . . . . . 23 ALA HB# . 50492 1 268 . 1 . 1 23 23 ALA CA C 13 55.106 0.038 . 1 . . . . . 23 ALA CA . 50492 1 269 . 1 . 1 23 23 ALA CB C 13 18.682 0.011 . 1 . . . . . 23 ALA CB . 50492 1 270 . 1 . 1 24 24 ILE H H 1 8.156 0.001 . 1 . . . . . 24 ILE H . 50492 1 271 . 1 . 1 24 24 ILE HA H 1 3.888 0.003 . 1 . . . . . 24 ILE HA . 50492 1 272 . 1 . 1 24 24 ILE HB H 1 2.013 0.004 . 1 . . . . . 24 ILE HB . 50492 1 273 . 1 . 1 24 24 ILE HG12 H 1 1.198 0.007 . 2 . . . . . 24 ILE HG12 . 50492 1 274 . 1 . 1 24 24 ILE HG13 H 1 1.795 0.006 . 2 . . . . . 24 ILE HG13 . 50492 1 275 . 1 . 1 24 24 ILE HG21 H 1 0.987 0.001 . 1 . . . . . 24 ILE QG2 . 50492 1 276 . 1 . 1 24 24 ILE HG22 H 1 0.987 0.001 . 1 . . . . . 24 ILE QG2 . 50492 1 277 . 1 . 1 24 24 ILE HG23 H 1 0.987 0.001 . 1 . . . . . 24 ILE QG2 . 50492 1 278 . 1 . 1 24 24 ILE HD11 H 1 0.885 0.003 . 1 . . . . . 24 ILE QD1 . 50492 1 279 . 1 . 1 24 24 ILE HD12 H 1 0.885 0.003 . 1 . . . . . 24 ILE QD1 . 50492 1 280 . 1 . 1 24 24 ILE HD13 H 1 0.885 0.003 . 1 . . . . . 24 ILE QD1 . 50492 1 281 . 1 . 1 24 24 ILE CA C 13 64.446 0.041 . 1 . . . . . 24 ILE CA . 50492 1 282 . 1 . 1 24 24 ILE CB C 13 38.495 0.005 . 1 . . . . . 24 ILE CB . 50492 1 283 . 1 . 1 24 24 ILE CG1 C 13 29.409 0.021 . 1 . . . . . 24 ILE CG1 . 50492 1 284 . 1 . 1 24 24 ILE CG2 C 13 17.716 0.027 . 1 . . . . . 24 ILE CG2 . 50492 1 285 . 1 . 1 24 24 ILE CD1 C 13 13.920 0.028 . 1 . . . . . 24 ILE CD1 . 50492 1 286 . 1 . 1 25 25 ASN H H 1 8.090 0.001 . 1 . . . . . 25 ASN H . 50492 1 287 . 1 . 1 25 25 ASN HA H 1 4.603 0.005 . 1 . . . . . 25 ASN HA . 50492 1 288 . 1 . 1 25 25 ASN HB2 H 1 2.814 0.003 . 2 . . . . . 25 ASN HB2 . 50492 1 289 . 1 . 1 25 25 ASN HB3 H 1 2.859 0.005 . 2 . . . . . 25 ASN HB3 . 50492 1 290 . 1 . 1 25 25 ASN HD21 H 1 6.889 0.000 . 2 . . . . . 25 ASN HD21 . 50492 1 291 . 1 . 1 25 25 ASN HD22 H 1 7.558 0.001 . 2 . . . . . 25 ASN HD22 . 50492 1 292 . 1 . 1 25 25 ASN CA C 13 55.324 0.000 . 1 . . . . . 25 ASN CA . 50492 1 293 . 1 . 1 25 25 ASN CB C 13 38.920 0.019 . 1 . . . . . 25 ASN CB . 50492 1 294 . 1 . 1 26 26 ASN H H 1 7.995 0.003 . 1 . . . . . 26 ASN H . 50492 1 295 . 1 . 1 26 26 ASN HA H 1 4.659 0.007 . 1 . . . . . 26 ASN HA . 50492 1 296 . 1 . 1 26 26 ASN HB2 H 1 2.716 0.006 . 2 . . . . . 26 ASN HB2 . 50492 1 297 . 1 . 1 26 26 ASN HB3 H 1 2.753 0.005 . 2 . . . . . 26 ASN HB3 . 50492 1 298 . 1 . 1 26 26 ASN HD21 H 1 7.027 0.002 . 2 . . . . . 26 ASN HD21 . 50492 1 299 . 1 . 1 26 26 ASN HD22 H 1 7.531 0.003 . 2 . . . . . 26 ASN HD22 . 50492 1 300 . 1 . 1 26 26 ASN CA C 13 54.263 0.000 . 1 . . . . . 26 ASN CA . 50492 1 301 . 1 . 1 26 26 ASN CB C 13 39.538 0.028 . 1 . . . . . 26 ASN CB . 50492 1 302 . 1 . 1 27 27 TYR H H 1 7.816 0.001 . 1 . . . . . 27 TYR H . 50492 1 303 . 1 . 1 27 27 TYR HA H 1 4.355 0.006 . 1 . . . . . 27 TYR HA . 50492 1 304 . 1 . 1 27 27 TYR HB2 H 1 2.865 0.003 . 2 . . . . . 27 TYR HB2 . 50492 1 305 . 1 . 1 27 27 TYR HB3 H 1 2.865 0.003 . 2 . . . . . 27 TYR HB3 . 50492 1 306 . 1 . 1 27 27 TYR HD1 H 1 6.880 0.002 . 1 . . . . . 27 TYR HD1 . 50492 1 307 . 1 . 1 27 27 TYR HD2 H 1 6.880 0.002 . 1 . . . . . 27 TYR HD2 . 50492 1 308 . 1 . 1 27 27 TYR HE1 H 1 6.680 0.001 . 1 . . . . . 27 TYR HE1 . 50492 1 309 . 1 . 1 27 27 TYR HE2 H 1 6.680 0.001 . 1 . . . . . 27 TYR HE2 . 50492 1 310 . 1 . 1 27 27 TYR CA C 13 59.159 0.073 . 1 . . . . . 27 TYR CA . 50492 1 311 . 1 . 1 27 27 TYR CB C 13 39.094 0.025 . 1 . . . . . 27 TYR CB . 50492 1 312 . 1 . 1 27 27 TYR CD1 C 13 133.012 0.000 . 1 . . . . . 27 TYR CD1 . 50492 1 313 . 1 . 1 27 27 TYR CD2 C 13 133.012 0.000 . 1 . . . . . 27 TYR CD2 . 50492 1 314 . 1 . 1 27 27 TYR CE1 C 13 117.937 0.000 . 1 . . . . . 27 TYR CE1 . 50492 1 315 . 1 . 1 27 27 TYR CE2 C 13 117.937 0.000 . 1 . . . . . 27 TYR CE2 . 50492 1 316 . 1 . 1 28 28 ORN H H 1 7.770 0.002 . 1 . . . . . 28 ORN H . 50492 1 317 . 1 . 1 28 28 ORN HA H 1 4.316 0.002 . 1 . . . . . 28 ORN HA . 50492 1 318 . 1 . 1 28 28 ORN HB2 H 1 1.675 0.008 . 2 . . . . . 28 ORN HB2 . 50492 1 319 . 1 . 1 28 28 ORN HB3 H 1 1.765 0.004 . 2 . . . . . 28 ORN HB3 . 50492 1 320 . 1 . 1 28 28 ORN HG2 H 1 1.617 0.000 . 2 . . . . . 28 ORN HG2 . 50492 1 321 . 1 . 1 28 28 ORN HD2 H 1 2.964 0.004 . 2 . . . . . 28 ORN HD2 . 50492 1 322 . 1 . 1 28 28 ORN HD3 H 1 2.964 0.004 . 2 . . . . . 28 ORN HD3 . 50492 1 323 . 1 . 1 28 28 ORN HE1 H 1 7.604 0.000 . 2 . . . . . 28 ORN HE2 . 50492 1 324 . 1 . 1 28 28 ORN HE2 H 1 7.604 0.000 . 2 . . . . . 28 ORN HE3 . 50492 1 325 . 1 . 1 28 28 ORN CA C 13 55.227 0.044 . 1 . . . . . 28 ORN CA . 50492 1 326 . 1 . 1 28 28 ORN CB C 13 29.890 0.018 . 1 . . . . . 28 ORN CB . 50492 1 327 . 1 . 1 29 29 TRP H H 1 8.126 0.001 . 1 . . . . . 29 TRP H . 50492 1 328 . 1 . 1 29 29 TRP HA H 1 4.541 0.004 . 1 . . . . . 29 TRP HA . 50492 1 329 . 1 . 1 29 29 TRP HB2 H 1 3.227 0.004 . 2 . . . . . 29 TRP HB2 . 50492 1 330 . 1 . 1 29 29 TRP HB3 H 1 3.325 0.006 . 2 . . . . . 29 TRP HB3 . 50492 1 331 . 1 . 1 29 29 TRP HD1 H 1 7.330 0.001 . 1 . . . . . 29 TRP HD1 . 50492 1 332 . 1 . 1 29 29 TRP HE1 H 1 10.556 0.002 . 1 . . . . . 29 TRP HE1 . 50492 1 333 . 1 . 1 29 29 TRP HE3 H 1 7.712 0.002 . 1 . . . . . 29 TRP HE3 . 50492 1 334 . 1 . 1 29 29 TRP HZ2 H 1 7.431 0.003 . 1 . . . . . 29 TRP HZ2 . 50492 1 335 . 1 . 1 29 29 TRP HZ3 H 1 7.063 0.003 . 1 . . . . . 29 TRP HZ3 . 50492 1 336 . 1 . 1 29 29 TRP HH2 H 1 7.072 0.004 . 1 . . . . . 29 TRP HH2 . 50492 1 337 . 1 . 1 29 29 TRP CA C 13 57.748 0.000 . 1 . . . . . 29 TRP CA . 50492 1 338 . 1 . 1 29 29 TRP CB C 13 29.944 0.003 . 1 . . . . . 29 TRP CB . 50492 1 339 . 1 . 1 29 29 TRP CD1 C 13 127.619 0.000 . 1 . . . . . 29 TRP CD1 . 50492 1 340 . 1 . 1 29 29 TRP CE3 C 13 121.164 0.000 . 1 . . . . . 29 TRP CE3 . 50492 1 341 . 1 . 1 29 29 TRP CZ2 C 13 114.583 0.000 . 1 . . . . . 29 TRP CZ2 . 50492 1 342 . 1 . 1 29 29 TRP CZ3 C 13 121.732 0.000 . 1 . . . . . 29 TRP CZ3 . 50492 1 343 . 1 . 1 29 29 TRP CH2 C 13 124.136 0.000 . 1 . . . . . 29 TRP CH2 . 50492 1 344 . 1 . 1 30 30 ORN H H 1 8.343 0.001 . 1 . . . . . 30 ORN H . 50492 1 345 . 1 . 1 30 30 ORN HA H 1 4.221 0.002 . 1 . . . . . 30 ORN HA . 50492 1 346 . 1 . 1 30 30 ORN HB2 H 1 1.659 0.004 . 2 . . . . . 30 ORN HB2 . 50492 1 347 . 1 . 1 30 30 ORN HB3 H 1 1.820 0.003 . 2 . . . . . 30 ORN HB3 . 50492 1 348 . 1 . 1 30 30 ORN HG2 H 1 1.611 0.005 . 2 . . . . . 30 ORN HG2 . 50492 1 349 . 1 . 1 30 30 ORN HG3 H 1 1.644 0.005 . 2 . . . . . 30 ORN HG3 . 50492 1 350 . 1 . 1 30 30 ORN HD2 H 1 2.954 0.002 . 2 . . . . . 30 ORN HD2 . 50492 1 351 . 1 . 1 30 30 ORN HD3 H 1 2.954 0.002 . 2 . . . . . 30 ORN HD3 . 50492 1 352 . 1 . 1 30 30 ORN HE1 H 1 7.640 0.000 . 2 . . . . . 30 ORN HE2 . 50492 1 353 . 1 . 1 30 30 ORN HE2 H 1 7.640 0.000 . 2 . . . . . 30 ORN HE3 . 50492 1 354 . 1 . 1 30 30 ORN CA C 13 55.722 0.048 . 1 . . . . . 30 ORN CA . 50492 1 355 . 1 . 1 30 30 ORN CB C 13 30.664 0.009 . 1 . . . . . 30 ORN CB . 50492 1 356 . 1 . 1 30 30 ORN CG C 13 26.029 0.046 . 1 . . . . . 30 ORN CG . 50492 1 357 . 1 . 1 30 30 ORN CD C 13 41.726 0.110 . 1 . . . . . 30 ORN CD . 50492 1 358 . 1 . 1 31 31 NH2 HN1 H 1 7.023 0.005 . 2 . . . . . 31 NH2 HN1 . 50492 1 359 . 1 . 1 31 31 NH2 HN2 H 1 7.090 0.006 . 2 . . . . . 31 NH2 HN2 . 50492 1 stop_ save_