data_50489 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50489 _Entry.Title ; 1H and 13C chemical shifts for [DPro2]-Orn analogue of hECP30 in aqueous solution ; _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 50489 2 'M. Angeles' Jimenez . . . 0000-0001-6835-5850 50489 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 50489 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 235 50489 '1H chemical shifts' 478 50489 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' 50489 1 . . 2021-08-11 2020-09-30 original author 'original release' 50489 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50486 'hECP30 in aqueous solution' 50489 BMRB 50487 'Orn analog of hECP30 in aqueous solution' 50489 BMRB 50488 '[D-Orn1,D-Pro2] Orn analog of hECP30 in aqueous solution' 50489 BMRB 50490 'hECP30 in DPC micelles' 50489 BMRB 50491 'Orn analogue of hECP30 in DPC micelles' 50489 BMRB 50492 '[DOrn1-DPro2] Orn analogue of hECP30 in DPC micelles' 50489 BMRB 50493 '[DPro2]-Orn analogue of hECP30 in DPC micelles' 50489 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50489 _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 . . . . 50489 1 2 Javier Valle . . . . 50489 1 3 Belen Chaves-Arquero . . . . 50489 1 4 Guillem Prats-Ejarque . . . . 50489 1 5 Maria-Nieves Larrosa . . . . 50489 1 6 Juan Gonzalez . J. . . 50489 1 7 'M. Angeles' Jimenez . . . . 50489 1 8 Ester Boix . . . . 50489 1 9 David Andreu . . . . 50489 1 10 Marc Torrent . . . . 50489 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide, eosinophil cationic protein' 50489 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50489 _Assembly.ID 1 _Assembly.Name [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-Pro2]-Orn-hECP30 1 $entity_1 . . yes native no no . . . 50489 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50489 _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 ; P2 is a D-aminoacid P2 is D-Pro2 ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 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 . ORN . 50489 1 2 . DPR . 50489 1 3 . PHE . 50489 1 4 . THR . 50489 1 5 . ORN . 50489 1 6 . ALA . 50489 1 7 . GLN . 50489 1 8 . TRP . 50489 1 9 . PHE . 50489 1 10 . ALA . 50489 1 11 . ILE . 50489 1 12 . GLN . 50489 1 13 . HIS . 50489 1 14 . ILE . 50489 1 15 . SER . 50489 1 16 . PRO . 50489 1 17 . ORN . 50489 1 18 . THR . 50489 1 19 . ILE . 50489 1 20 . ALA . 50489 1 21 . MET . 50489 1 22 . ORN . 50489 1 23 . ALA . 50489 1 24 . ILE . 50489 1 25 . ASN . 50489 1 26 . ASN . 50489 1 27 . TYR . 50489 1 28 . ORN . 50489 1 29 . TRP . 50489 1 30 . ORN . 50489 1 31 . NH2 . 50489 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 . ORN 1 1 50489 1 . DPR 2 2 50489 1 . PHE 3 3 50489 1 . THR 4 4 50489 1 . ORN 5 5 50489 1 . ALA 6 6 50489 1 . GLN 7 7 50489 1 . TRP 8 8 50489 1 . PHE 9 9 50489 1 . ALA 10 10 50489 1 . ILE 11 11 50489 1 . GLN 12 12 50489 1 . HIS 13 13 50489 1 . ILE 14 14 50489 1 . SER 15 15 50489 1 . PRO 16 16 50489 1 . ORN 17 17 50489 1 . THR 18 18 50489 1 . ILE 19 19 50489 1 . ALA 20 20 50489 1 . MET 21 21 50489 1 . ORN 22 22 50489 1 . ALA 23 23 50489 1 . ILE 24 24 50489 1 . ASN 25 25 50489 1 . ASN 26 26 50489 1 . TYR 27 27 50489 1 . ORN 28 28 50489 1 . TRP 29 29 50489 1 . ORN 30 30 50489 1 . NH2 31 31 50489 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 50489 _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' . . . . . . . . . . . . . . . . . . . . . . 50489 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 50489 _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' . . . . . . . . . . . . . . . . 50489 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 50489 _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 50489 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 50489 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 50489 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 50489 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 50489 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 50489 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 50489 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 50489 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 50489 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 . 50489 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 50489 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 50489 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 50489 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 50489 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 50489 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 50489 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 50489 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 50489 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 50489 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 50489 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 50489 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 50489 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 50489 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 50489 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 50489 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 50489 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 . 50489 DPR 2 . SING N CD no N 2 . 50489 DPR 3 . SING N H no N 3 . 50489 DPR 4 . SING CA CB no N 4 . 50489 DPR 5 . SING CA C no N 5 . 50489 DPR 6 . SING CA HA no N 6 . 50489 DPR 7 . SING CB CG no N 7 . 50489 DPR 8 . SING CB HB2 no N 8 . 50489 DPR 9 . SING CB HB3 no N 9 . 50489 DPR 10 . SING CG CD no N 10 . 50489 DPR 11 . SING CG HG2 no N 11 . 50489 DPR 12 . SING CG HG3 no N 12 . 50489 DPR 13 . SING CD HD2 no N 13 . 50489 DPR 14 . SING CD HD3 no N 14 . 50489 DPR 15 . DOUB C O no N 15 . 50489 DPR 16 . SING C OXT no N 16 . 50489 DPR 17 . SING OXT HXT no N 17 . 50489 DPR stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 50489 _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 50489 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 50489 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50489 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 50489 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 50489 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 50489 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 50489 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 50489 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 50489 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 . 50489 ORN CA CA CA CA . C . . S 0 . . . 1 no no . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 50489 ORN CB CB CB CB . C . . N 0 . . . 1 no no . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 50489 ORN CG CG CG CG . C . . N 0 . . . 1 no no . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 50489 ORN CD CD CD CD . C . . N 0 . . . 1 no no . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 50489 ORN NE NE NE NE . N . . N 0 . . . 1 no no . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 50489 ORN C C C C . C . . N 0 . . . 1 no no . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 50489 ORN O O O O . O . . N 0 . . . 1 no no . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 50489 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 50489 ORN H H H H . H . . N 0 . . . 1 no no . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 50489 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 50489 ORN HA HA HA HA . H . . N 0 . . . 1 no no . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 50489 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 50489 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 50489 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 50489 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 50489 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no no . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 50489 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 no no . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 50489 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 no no . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 50489 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 50489 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 50489 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 . 50489 ORN 2 . SING N H no N 2 . 50489 ORN 3 . SING N H2 no N 3 . 50489 ORN 4 . SING CA CB no N 4 . 50489 ORN 5 . SING CA C no N 5 . 50489 ORN 6 . SING CA HA no N 6 . 50489 ORN 7 . SING CB CG no N 7 . 50489 ORN 8 . SING CB HB2 no N 8 . 50489 ORN 9 . SING CB HB3 no N 9 . 50489 ORN 10 . SING CG CD no N 10 . 50489 ORN 11 . SING CG HG2 no N 11 . 50489 ORN 12 . SING CG HG3 no N 12 . 50489 ORN 13 . SING CD NE no N 13 . 50489 ORN 14 . SING CD HD2 no N 14 . 50489 ORN 15 . SING CD HD3 no N 15 . 50489 ORN 16 . SING NE HE1 no N 16 . 50489 ORN 17 . SING NE HE2 no N 17 . 50489 ORN 18 . DOUB C O no N 18 . 50489 ORN 19 . SING C OXT no N 19 . 50489 ORN 20 . SING OXT HXT no N 20 . 50489 ORN stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50489 _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 50489 NH2 N SMILES ACDLabs 10.04 50489 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50489 NH2 [NH2] SMILES CACTVS 3.341 50489 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50489 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50489 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50489 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 50489 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 . 50489 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50489 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50489 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 . 50489 NH2 2 . SING N HN2 no N 2 . 50489 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50489 _Sample.ID 1 _Sample.Name H20 _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-Pro2]-Orn-hECP30 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50489 1 2 H2O 'natural abundance' . . . . . . 90 . . v/v . . . . 50489 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . v/v . . . . 50489 1 4 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 50489 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 50489 _Sample.ID 2 _Sample.Name D2O _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-Pro2]-Orn-hECP30 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 50489 2 2 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 50489 2 3 DSS 'natural abundance' . . . . . . 0.1 . . mM . . . . 50489 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 50489 _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 50489 1 pressure 1 . atm 50489 1 temperature 298 . K 50489 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 50489 _Sample_condition_list.ID 2 _Sample_condition_list.Name 5C _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 50489 2 pressure 1 . atm 50489 2 temperature 278 . K 50489 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50489 _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 . 50489 1 processing . 50489 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50489 _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' . 50489 2 'peak picking' . 50489 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 50489 _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 50489 _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 . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 7 '1D 1H' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 11 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 12 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 14 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 15 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 16 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 17 '1D 1H' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 18 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 1 19 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50489 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 50489 _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 . . . . . 50489 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50489 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 50489 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name OpOrn-hECP30_5HD _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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' . . . 50489 1 3 '2D 1H-1H TOCSY' . . . 50489 1 4 '2D 1H-1H NOESY' . . . 50489 1 5 '2D 1H-13C HSQC aliphatic' . . . 50489 1 6 '2D 1H-13C HSQC aromatic' . . . 50489 1 8 '2D 1H-1H TOCSY' . . . 50489 1 10 '2D 1H-13C HSQC aliphatic' . . . 50489 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 . . 50489 1 2 $software_2 . . 50489 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 ORN HA H 1 4.354 0.001 . 1 . . . . . 1 ORN HA . 50489 1 2 . 1 . 1 1 1 ORN HB2 H 1 1.908 0.000 . 2 . . . . . 1 ORN HB2 . 50489 1 3 . 1 . 1 1 1 ORN HB3 H 1 1.908 0.000 . 2 . . . . . 1 ORN HB3 . 50489 1 4 . 1 . 1 1 1 ORN HG2 H 1 1.743 0.000 . 2 . . . . . 1 ORN HG2 . 50489 1 5 . 1 . 1 1 1 ORN HG3 H 1 1.743 0.000 . 2 . . . . . 1 ORN HG3 . 50489 1 6 . 1 . 1 1 1 ORN HD2 H 1 3.008 0.004 . 2 . . . . . 1 ORN HD2 . 50489 1 7 . 1 . 1 1 1 ORN HD3 H 1 3.008 0.004 . 2 . . . . . 1 ORN HD3 . 50489 1 8 . 1 . 1 1 1 ORN CA C 13 54.244 0.053 . 1 . . . . . 1 ORN CA . 50489 1 9 . 1 . 1 1 1 ORN CB C 13 29.396 0.000 . 1 . . . . . 1 ORN CB . 50489 1 10 . 1 . 1 1 1 ORN CG C 13 25.140 0.000 . 1 . . . . . 1 ORN CG . 50489 1 11 . 1 . 1 1 1 ORN CD C 13 41.784 0.000 . 1 . . . . . 1 ORN CD . 50489 1 12 . 1 . 1 2 2 DPR HA H 1 4.380 0.001 . 1 . . . . . 2 DPRO HA . 50489 1 13 . 1 . 1 2 2 DPR HB2 H 1 1.315 0.008 . 2 . . . . . 2 DPRO HB2 . 50489 1 14 . 1 . 1 2 2 DPR HB3 H 1 2.044 0.002 . 2 . . . . . 2 DPRO HB3 . 50489 1 15 . 1 . 1 2 2 DPR HG2 H 1 1.667 0.002 . 2 . . . . . 2 DPRO HG2 . 50489 1 16 . 1 . 1 2 2 DPR HG3 H 1 1.852 0.004 . 2 . . . . . 2 DPRO HG3 . 50489 1 17 . 1 . 1 2 2 DPR HD2 H 1 3.542 0.003 . 2 . . . . . 2 DPRO HD2 . 50489 1 18 . 1 . 1 2 2 DPR HD3 H 1 3.604 0.003 . 2 . . . . . 2 DPRO HD3 . 50489 1 19 . 1 . 1 2 2 DPR CA C 13 63.318 0.027 . 1 . . . . . 2 DPRO CA . 50489 1 20 . 1 . 1 2 2 DPR CB C 13 32.486 0.002 . 1 . . . . . 2 DPRO CB . 50489 1 21 . 1 . 1 2 2 DPR CG C 13 26.880 0.006 . 1 . . . . . 2 DPRO CG . 50489 1 22 . 1 . 1 2 2 DPR CD C 13 50.497 0.000 . 1 . . . . . 2 DPRO CD . 50489 1 23 . 1 . 1 3 3 PHE H H 1 8.680 0.003 . 1 . . . . . 3 PHE H . 50489 1 24 . 1 . 1 3 3 PHE HA H 1 5.027 0.002 . 1 . . . . . 3 PHE HA . 50489 1 25 . 1 . 1 3 3 PHE HB2 H 1 2.678 0.002 . 2 . . . . . 3 PHE HB2 . 50489 1 26 . 1 . 1 3 3 PHE HB3 H 1 3.260 0.004 . 2 . . . . . 3 PHE HB3 . 50489 1 27 . 1 . 1 3 3 PHE HD1 H 1 7.114 0.001 . 1 . . . . . 3 PHE HD1 . 50489 1 28 . 1 . 1 3 3 PHE HD2 H 1 7.114 0.001 . 1 . . . . . 3 PHE HD2 . 50489 1 29 . 1 . 1 3 3 PHE HE1 H 1 7.308 0.002 . 1 . . . . . 3 PHE HE1 . 50489 1 30 . 1 . 1 3 3 PHE HE2 H 1 7.308 0.002 . 1 . . . . . 3 PHE HE2 . 50489 1 31 . 1 . 1 3 3 PHE HZ H 1 7.271 0.006 . 1 . . . . . 3 PHE HZ . 50489 1 32 . 1 . 1 3 3 PHE CA C 13 56.684 0.000 . 1 . . . . . 3 PHE CA . 50489 1 33 . 1 . 1 3 3 PHE CB C 13 40.909 0.005 . 1 . . . . . 3 PHE CB . 50489 1 34 . 1 . 1 3 3 PHE CD1 C 13 131.864 0.000 . 1 . . . . . 3 PHE CD1 . 50489 1 35 . 1 . 1 3 3 PHE CD2 C 13 131.864 0.000 . 1 . . . . . 3 PHE CD2 . 50489 1 36 . 1 . 1 3 3 PHE CE1 C 13 131.468 0.000 . 1 . . . . . 3 PHE CE1 . 50489 1 37 . 1 . 1 3 3 PHE CE2 C 13 131.468 0.000 . 1 . . . . . 3 PHE CE2 . 50489 1 38 . 1 . 1 3 3 PHE CZ C 13 129.900 0.000 . 1 . . . . . 3 PHE CZ . 50489 1 39 . 1 . 1 4 4 THR H H 1 8.646 0.001 . 1 . . . . . 4 THR H . 50489 1 40 . 1 . 1 4 4 THR HA H 1 4.423 0.003 . 1 . . . . . 4 THR HA . 50489 1 41 . 1 . 1 4 4 THR HB H 1 4.464 0.003 . 1 . . . . . 4 THR HB . 50489 1 42 . 1 . 1 4 4 THR HG21 H 1 1.288 0.002 . 1 . . . . . 4 THR QG2 . 50489 1 43 . 1 . 1 4 4 THR HG22 H 1 1.288 0.002 . 1 . . . . . 4 THR QG2 . 50489 1 44 . 1 . 1 4 4 THR HG23 H 1 1.288 0.002 . 1 . . . . . 4 THR QG2 . 50489 1 45 . 1 . 1 4 4 THR CA C 13 61.587 0.010 . 1 . . . . . 4 THR CA . 50489 1 46 . 1 . 1 4 4 THR CB C 13 70.569 0.010 . 1 . . . . . 4 THR CB . 50489 1 47 . 1 . 1 4 4 THR CG2 C 13 21.706 0.000 . 1 . . . . . 4 THR CG2 . 50489 1 48 . 1 . 1 5 5 ORN H H 1 8.866 0.000 . 1 . . . . . 5 ORN H . 50489 1 49 . 1 . 1 5 5 ORN HA H 1 4.282 0.004 . 1 . . . . . 5 ORN HA . 50489 1 50 . 1 . 1 5 5 ORN HB2 H 1 1.892 0.003 . 2 . . . . . 5 ORN HB2 . 50489 1 51 . 1 . 1 5 5 ORN HB3 H 1 1.892 0.003 . 2 . . . . . 5 ORN HB3 . 50489 1 52 . 1 . 1 5 5 ORN HG2 H 1 1.761 0.002 . 2 . . . . . 5 ORN HG2 . 50489 1 53 . 1 . 1 5 5 ORN HG3 H 1 1.833 0.000 . 2 . . . . . 5 ORN HG3 . 50489 1 54 . 1 . 1 5 5 ORN HD2 H 1 3.020 0.003 . 2 . . . . . 5 ORN HD2 . 50489 1 55 . 1 . 1 5 5 ORN HD3 H 1 3.020 0.003 . 2 . . . . . 5 ORN HD3 . 50489 1 56 . 1 . 1 5 5 ORN HE1 H 1 7.704 0.000 . 2 . . . . . 5 ORN QE . 50489 1 57 . 1 . 1 5 5 ORN HE2 H 1 7.704 0.000 . 2 . . . . . 5 ORN QE . 50489 1 58 . 1 . 1 5 5 ORN CA C 13 57.953 0.023 . 1 . . . . . 5 ORN CA . 50489 1 59 . 1 . 1 5 5 ORN CB C 13 30.264 0.000 . 1 . . . . . 5 ORN CB . 50489 1 60 . 1 . 1 5 5 ORN CG C 13 26.313 0.000 . 1 . . . . . 5 ORN CG . 50489 1 61 . 1 . 1 5 5 ORN CD C 13 41.881 0.000 . 1 . . . . . 5 ORN CD . 50489 1 62 . 1 . 1 6 6 ALA H H 1 8.617 0.000 . 1 . . . . . 6 ALA H . 50489 1 63 . 1 . 1 6 6 ALA HA H 1 4.265 0.003 . 1 . . . . . 6 ALA HA . 50489 1 64 . 1 . 1 6 6 ALA HB1 H 1 1.388 0.002 . 1 . . . . . 6 ALA HB# . 50489 1 65 . 1 . 1 6 6 ALA HB2 H 1 1.388 0.002 . 1 . . . . . 6 ALA HB# . 50489 1 66 . 1 . 1 6 6 ALA HB3 H 1 1.388 0.002 . 1 . . . . . 6 ALA HB# . 50489 1 67 . 1 . 1 6 6 ALA CA C 13 53.862 0.005 . 1 . . . . . 6 ALA CA . 50489 1 68 . 1 . 1 6 6 ALA CB C 13 18.785 0.000 . 1 . . . . . 6 ALA CB . 50489 1 69 . 1 . 1 7 7 GLN H H 1 8.255 0.001 . 1 . . . . . 7 GLN H . 50489 1 70 . 1 . 1 7 7 GLN HA H 1 4.153 0.002 . 1 . . . . . 7 GLN HA . 50489 1 71 . 1 . 1 7 7 GLN HB2 H 1 1.907 0.003 . 2 . . . . . 7 GLN HB2 . 50489 1 72 . 1 . 1 7 7 GLN HB3 H 1 2.180 0.006 . 2 . . . . . 7 GLN HB3 . 50489 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.325 0.005 . 2 . . . . . 7 GLN HG2 . 50489 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.325 0.005 . 2 . . . . . 7 GLN HG3 . 50489 1 75 . 1 . 1 7 7 GLN HE21 H 1 6.976 0.001 . 2 . . . . . 7 GLN HE21 . 50489 1 76 . 1 . 1 7 7 GLN HE22 H 1 7.620 0.000 . 2 . . . . . 7 GLN HE22 . 50489 1 77 . 1 . 1 7 7 GLN CA C 13 57.186 0.020 . 1 . . . . . 7 GLN CA . 50489 1 78 . 1 . 1 7 7 GLN CB C 13 29.330 0.005 . 1 . . . . . 7 GLN CB . 50489 1 79 . 1 . 1 7 7 GLN CG C 13 34.157 0.000 . 1 . . . . . 7 GLN CG . 50489 1 80 . 1 . 1 8 8 TRP H H 1 8.529 0.001 . 1 . . . . . 8 TRP H . 50489 1 81 . 1 . 1 8 8 TRP HA H 1 4.440 0.004 . 1 . . . . . 8 TRP HA . 50489 1 82 . 1 . 1 8 8 TRP HB2 H 1 3.247 0.001 . 2 . . . . . 8 TRP HB2 . 50489 1 83 . 1 . 1 8 8 TRP HB3 H 1 3.247 0.001 . 2 . . . . . 8 TRP HB3 . 50489 1 84 . 1 . 1 8 8 TRP HD1 H 1 7.113 0.002 . 1 . . . . . 8 TRP HD1 . 50489 1 85 . 1 . 1 8 8 TRP HE1 H 1 10.188 0.002 . 1 . . . . . 8 TRP HE1 . 50489 1 86 . 1 . 1 8 8 TRP HE3 H 1 7.379 0.001 . 1 . . . . . 8 TRP HE3 . 50489 1 87 . 1 . 1 8 8 TRP HZ2 H 1 7.466 0.000 . 1 . . . . . 8 TRP HZ2 . 50489 1 88 . 1 . 1 8 8 TRP HZ3 H 1 7.098 0.003 . 1 . . . . . 8 TRP HZ3 . 50489 1 89 . 1 . 1 8 8 TRP HH2 H 1 7.223 0.000 . 1 . . . . . 8 TRP HH2 . 50489 1 90 . 1 . 1 8 8 TRP CA C 13 58.809 0.018 . 1 . . . . . 8 TRP CA . 50489 1 91 . 1 . 1 8 8 TRP CB C 13 29.740 0.000 . 1 . . . . . 8 TRP CB . 50489 1 92 . 1 . 1 8 8 TRP CD1 C 13 127.377 0.000 . 1 . . . . . 8 TRP CD1 . 50489 1 93 . 1 . 1 8 8 TRP CE3 C 13 120.842 0.000 . 1 . . . . . 8 TRP CE3 . 50489 1 94 . 1 . 1 8 8 TRP CZ2 C 13 114.787 0.000 . 1 . . . . . 8 TRP CZ2 . 50489 1 95 . 1 . 1 8 8 TRP CZ3 C 13 122.116 0.000 . 1 . . . . . 8 TRP CZ3 . 50489 1 96 . 1 . 1 8 8 TRP CH2 C 13 124.836 0.000 . 1 . . . . . 8 TRP CH2 . 50489 1 97 . 1 . 1 9 9 PHE H H 1 8.058 0.001 . 1 . . . . . 9 PHE H . 50489 1 98 . 1 . 1 9 9 PHE HA H 1 4.279 0.005 . 1 . . . . . 9 PHE HA . 50489 1 99 . 1 . 1 9 9 PHE HB2 H 1 2.995 0.003 . 2 . . . . . 9 PHE HB2 . 50489 1 100 . 1 . 1 9 9 PHE HB3 H 1 3.060 0.003 . 2 . . . . . 9 PHE HB3 . 50489 1 101 . 1 . 1 9 9 PHE HD1 H 1 7.191 0.002 . 1 . . . . . 9 PHE HD1 . 50489 1 102 . 1 . 1 9 9 PHE HD2 H 1 7.191 0.002 . 1 . . . . . 9 PHE HD2 . 50489 1 103 . 1 . 1 9 9 PHE HE1 H 1 7.270 0.003 . 1 . . . . . 9 PHE HE1 . 50489 1 104 . 1 . 1 9 9 PHE HE2 H 1 7.270 0.003 . 1 . . . . . 9 PHE HE2 . 50489 1 105 . 1 . 1 9 9 PHE HZ H 1 7.174 0.000 . 1 . . . . . 9 PHE HZ . 50489 1 106 . 1 . 1 9 9 PHE CA C 13 59.276 0.022 . 1 . . . . . 9 PHE CA . 50489 1 107 . 1 . 1 9 9 PHE CB C 13 39.647 0.002 . 1 . . . . . 9 PHE CB . 50489 1 108 . 1 . 1 9 9 PHE CD1 C 13 132.049 0.000 . 1 . . . . . 9 PHE CD1 . 50489 1 109 . 1 . 1 9 9 PHE CD2 C 13 132.049 0.000 . 1 . . . . . 9 PHE CD2 . 50489 1 110 . 1 . 1 9 9 PHE CE1 C 13 131.429 0.000 . 1 . . . . . 9 PHE CE1 . 50489 1 111 . 1 . 1 9 9 PHE CE2 C 13 131.429 0.000 . 1 . . . . . 9 PHE CE2 . 50489 1 112 . 1 . 1 9 9 PHE CZ C 13 129.887 0.000 . 1 . . . . . 9 PHE CZ . 50489 1 113 . 1 . 1 10 10 ALA H H 1 7.933 0.002 . 1 . . . . . 10 ALA H . 50489 1 114 . 1 . 1 10 10 ALA HA H 1 4.113 0.003 . 1 . . . . . 10 ALA HA . 50489 1 115 . 1 . 1 10 10 ALA HB1 H 1 1.417 0.004 . 1 . . . . . 10 ALA HB# . 50489 1 116 . 1 . 1 10 10 ALA HB2 H 1 1.417 0.004 . 1 . . . . . 10 ALA HB# . 50489 1 117 . 1 . 1 10 10 ALA HB3 H 1 1.417 0.004 . 1 . . . . . 10 ALA HB# . 50489 1 118 . 1 . 1 10 10 ALA CA C 13 53.579 0.010 . 1 . . . . . 10 ALA CA . 50489 1 119 . 1 . 1 10 10 ALA CB C 13 18.722 0.000 . 1 . . . . . 10 ALA CB . 50489 1 120 . 1 . 1 11 11 ILE H H 1 7.923 0.001 . 1 . . . . . 11 ILE H . 50489 1 121 . 1 . 1 11 11 ILE HA H 1 3.883 0.003 . 1 . . . . . 11 ILE HA . 50489 1 122 . 1 . 1 11 11 ILE HB H 1 1.728 0.002 . 1 . . . . . 11 ILE HB . 50489 1 123 . 1 . 1 11 11 ILE HG12 H 1 1.064 0.003 . 2 . . . . . 11 ILE HG12 . 50489 1 124 . 1 . 1 11 11 ILE HG13 H 1 1.420 0.003 . 2 . . . . . 11 ILE HG13 . 50489 1 125 . 1 . 1 11 11 ILE HG21 H 1 0.756 0.002 . 1 . . . . . 11 ILE QG2 . 50489 1 126 . 1 . 1 11 11 ILE HG22 H 1 0.756 0.002 . 1 . . . . . 11 ILE QG2 . 50489 1 127 . 1 . 1 11 11 ILE HG23 H 1 0.756 0.002 . 1 . . . . . 11 ILE QG2 . 50489 1 128 . 1 . 1 11 11 ILE HD11 H 1 0.597 0.002 . 1 . . . . . 11 ILE QD1 . 50489 1 129 . 1 . 1 11 11 ILE HD12 H 1 0.597 0.002 . 1 . . . . . 11 ILE QD1 . 50489 1 130 . 1 . 1 11 11 ILE HD13 H 1 0.597 0.002 . 1 . . . . . 11 ILE QD1 . 50489 1 131 . 1 . 1 11 11 ILE CA C 13 62.476 0.040 . 1 . . . . . 11 ILE CA . 50489 1 132 . 1 . 1 11 11 ILE CB C 13 38.639 0.000 . 1 . . . . . 11 ILE CB . 50489 1 133 . 1 . 1 11 11 ILE CG1 C 13 28.227 0.007 . 1 . . . . . 11 ILE CG1 . 50489 1 134 . 1 . 1 11 11 ILE CG2 C 13 17.289 0.000 . 1 . . . . . 11 ILE CG2 . 50489 1 135 . 1 . 1 11 11 ILE CD1 C 13 13.117 0.000 . 1 . . . . . 11 ILE CD1 . 50489 1 136 . 1 . 1 12 12 GLN H H 1 8.109 0.001 . 1 . . . . . 12 GLN H . 50489 1 137 . 1 . 1 12 12 GLN HA H 1 4.075 0.004 . 1 . . . . . 12 GLN HA . 50489 1 138 . 1 . 1 12 12 GLN HB2 H 1 1.772 0.003 . 2 . . . . . 12 GLN HB2 . 50489 1 139 . 1 . 1 12 12 GLN HB3 H 1 1.842 0.003 . 2 . . . . . 12 GLN HB3 . 50489 1 140 . 1 . 1 12 12 GLN HG2 H 1 2.062 0.003 . 2 . . . . . 12 GLN HG2 . 50489 1 141 . 1 . 1 12 12 GLN HG3 H 1 2.092 0.006 . 2 . . . . . 12 GLN HG3 . 50489 1 142 . 1 . 1 12 12 GLN HE21 H 1 6.792 0.005 . 2 . . . . . 12 GLN HE21 . 50489 1 143 . 1 . 1 12 12 GLN HE22 H 1 7.152 0.003 . 2 . . . . . 12 GLN HE22 . 50489 1 144 . 1 . 1 12 12 GLN CA C 13 56.010 0.025 . 1 . . . . . 12 GLN CA . 50489 1 145 . 1 . 1 12 12 GLN CB C 13 29.308 0.007 . 1 . . . . . 12 GLN CB . 50489 1 146 . 1 . 1 12 12 GLN CG C 13 33.703 0.017 . 1 . . . . . 12 GLN CG . 50489 1 147 . 1 . 1 13 13 HIS H H 1 8.269 0.003 . 1 . . . . . 13 HIS H . 50489 1 148 . 1 . 1 13 13 HIS HA H 1 4.582 0.006 . 1 . . . . . 13 HIS HA . 50489 1 149 . 1 . 1 13 13 HIS HB2 H 1 2.944 0.003 . 2 . . . . . 13 HIS HB2 . 50489 1 150 . 1 . 1 13 13 HIS HB3 H 1 3.193 0.003 . 2 . . . . . 13 HIS HB3 . 50489 1 151 . 1 . 1 13 13 HIS HD2 H 1 7.119 0.002 . 1 . . . . . 13 HIS HD2 . 50489 1 152 . 1 . 1 13 13 HIS HE1 H 1 8.395 0.002 . 1 . . . . . 13 HIS HE1 . 50489 1 153 . 1 . 1 13 13 HIS CA C 13 55.573 0.000 . 1 . . . . . 13 HIS CA . 50489 1 154 . 1 . 1 13 13 HIS CB C 13 28.649 0.008 . 1 . . . . . 13 HIS CB . 50489 1 155 . 1 . 1 13 13 HIS CD2 C 13 120.055 0.000 . 1 . . . . . 13 HIS CD2 . 50489 1 156 . 1 . 1 13 13 HIS CE1 C 13 136.198 0.000 . 1 . . . . . 13 HIS CE1 . 50489 1 157 . 1 . 1 14 14 ILE H H 1 8.149 0.001 . 1 . . . . . 14 ILE H . 50489 1 158 . 1 . 1 14 14 ILE HA H 1 4.160 0.005 . 1 . . . . . 14 ILE HA . 50489 1 159 . 1 . 1 14 14 ILE HB H 1 1.790 0.002 . 1 . . . . . 14 ILE HB . 50489 1 160 . 1 . 1 14 14 ILE HG12 H 1 1.143 0.002 . 2 . . . . . 14 ILE HG12 . 50489 1 161 . 1 . 1 14 14 ILE HG13 H 1 1.465 0.002 . 2 . . . . . 14 ILE HG13 . 50489 1 162 . 1 . 1 14 14 ILE HG21 H 1 0.863 0.002 . 1 . . . . . 14 ILE QG2 . 50489 1 163 . 1 . 1 14 14 ILE HG22 H 1 0.863 0.002 . 1 . . . . . 14 ILE QG2 . 50489 1 164 . 1 . 1 14 14 ILE HG23 H 1 0.863 0.002 . 1 . . . . . 14 ILE QG2 . 50489 1 165 . 1 . 1 14 14 ILE HD11 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50489 1 166 . 1 . 1 14 14 ILE HD12 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50489 1 167 . 1 . 1 14 14 ILE HD13 H 1 0.833 0.002 . 1 . . . . . 14 ILE QD1 . 50489 1 168 . 1 . 1 14 14 ILE CA C 13 61.084 0.020 . 1 . . . . . 14 ILE CA . 50489 1 169 . 1 . 1 14 14 ILE CB C 13 38.834 0.000 . 1 . . . . . 14 ILE CB . 50489 1 170 . 1 . 1 14 14 ILE CG1 C 13 27.381 0.012 . 1 . . . . . 14 ILE CG1 . 50489 1 171 . 1 . 1 14 14 ILE CG2 C 13 17.401 0.000 . 1 . . . . . 14 ILE CG2 . 50489 1 172 . 1 . 1 14 14 ILE CD1 C 13 12.864 0.000 . 1 . . . . . 14 ILE CD1 . 50489 1 173 . 1 . 1 15 15 SER H H 1 8.701 0.000 . 1 . . . . . 15 SER H . 50489 1 174 . 1 . 1 15 15 SER HA H 1 4.749 0.006 . 1 . . . . . 15 SER HA . 50489 1 175 . 1 . 1 15 15 SER HB2 H 1 3.826 0.005 . 2 . . . . . 15 SER HB2 . 50489 1 176 . 1 . 1 15 15 SER HB3 H 1 3.889 0.006 . 2 . . . . . 15 SER HB3 . 50489 1 177 . 1 . 1 15 15 SER CA C 13 56.540 0.000 . 1 . . . . . 15 SER CA . 50489 1 178 . 1 . 1 15 15 SER CB C 13 63.241 0.030 . 1 . . . . . 15 SER CB . 50489 1 179 . 1 . 1 16 16 PRO HA H 1 4.425 0.003 . 1 . . . . . 16 PRO HA . 50489 1 180 . 1 . 1 16 16 PRO HB2 H 1 1.925 0.004 . 2 . . . . . 16 PRO HB2 . 50489 1 181 . 1 . 1 16 16 PRO HB3 H 1 2.310 0.002 . 2 . . . . . 16 PRO HB3 . 50489 1 182 . 1 . 1 16 16 PRO HG2 H 1 2.031 0.003 . 2 . . . . . 16 PRO HG2 . 50489 1 183 . 1 . 1 16 16 PRO HG3 H 1 2.031 0.003 . 2 . . . . . 16 PRO HG3 . 50489 1 184 . 1 . 1 16 16 PRO HD2 H 1 3.751 0.001 . 2 . . . . . 16 PRO HD2 . 50489 1 185 . 1 . 1 16 16 PRO HD3 H 1 3.872 0.002 . 2 . . . . . 16 PRO HD3 . 50489 1 186 . 1 . 1 16 16 PRO CA C 13 63.372 0.030 . 1 . . . . . 16 PRO CA . 50489 1 187 . 1 . 1 16 16 PRO CB C 13 32.302 0.012 . 1 . . . . . 16 PRO CB . 50489 1 188 . 1 . 1 16 16 PRO CG C 13 27.466 0.000 . 1 . . . . . 16 PRO CG . 50489 1 189 . 1 . 1 16 16 PRO CD C 13 50.961 0.004 . 1 . . . . . 16 PRO CD . 50489 1 190 . 1 . 1 17 17 ORN H H 1 8.589 0.001 . 1 . . . . . 17 ORN H . 50489 1 191 . 1 . 1 17 17 ORN HA H 1 4.375 0.003 . 1 . . . . . 17 ORN HA . 50489 1 192 . 1 . 1 17 17 ORN HB2 H 1 1.787 0.004 . 2 . . . . . 17 ORN HB2 . 50489 1 193 . 1 . 1 17 17 ORN HB3 H 1 1.870 0.005 . 2 . . . . . 17 ORN HB3 . 50489 1 194 . 1 . 1 17 17 ORN HG2 H 1 1.756 0.003 . 2 . . . . . 17 ORN HG2 . 50489 1 195 . 1 . 1 17 17 ORN HG3 H 1 1.756 0.003 . 2 . . . . . 17 ORN HG3 . 50489 1 196 . 1 . 1 17 17 ORN HD2 H 1 3.018 0.000 . 2 . . . . . 17 ORN HD2 . 50489 1 197 . 1 . 1 17 17 ORN HD3 H 1 3.018 0.000 . 2 . . . . . 17 ORN HD3 . 50489 1 198 . 1 . 1 17 17 ORN HE1 H 1 7.704 0.000 . 2 . . . . . 17 ORN QE . 50489 1 199 . 1 . 1 17 17 ORN HE2 H 1 7.704 0.000 . 2 . . . . . 17 ORN QE . 50489 1 200 . 1 . 1 17 17 ORN CA C 13 56.102 0.013 . 1 . . . . . 17 ORN CA . 50489 1 201 . 1 . 1 17 17 ORN CB C 13 30.526 0.012 . 1 . . . . . 17 ORN CB . 50489 1 202 . 1 . 1 17 17 ORN CG C 13 26.235 0.000 . 1 . . . . . 17 ORN CG . 50489 1 203 . 1 . 1 18 18 THR H H 1 8.302 0.001 . 1 . . . . . 18 THR H . 50489 1 204 . 1 . 1 18 18 THR HA H 1 4.299 0.002 . 1 . . . . . 18 THR HA . 50489 1 205 . 1 . 1 18 18 THR HB H 1 4.151 0.003 . 1 . . . . . 18 THR HB . 50489 1 206 . 1 . 1 18 18 THR HG21 H 1 1.191 0.002 . 1 . . . . . 18 THR QG2 . 50489 1 207 . 1 . 1 18 18 THR HG22 H 1 1.191 0.002 . 1 . . . . . 18 THR QG2 . 50489 1 208 . 1 . 1 18 18 THR HG23 H 1 1.191 0.002 . 1 . . . . . 18 THR QG2 . 50489 1 209 . 1 . 1 18 18 THR CA C 13 62.184 0.006 . 1 . . . . . 18 THR CA . 50489 1 210 . 1 . 1 18 18 THR CB C 13 70.008 0.038 . 1 . . . . . 18 THR CB . 50489 1 211 . 1 . 1 18 18 THR CG2 C 13 21.767 0.000 . 1 . . . . . 18 THR CG2 . 50489 1 212 . 1 . 1 19 19 ILE H H 1 8.392 0.001 . 1 . . . . . 19 ILE H . 50489 1 213 . 1 . 1 19 19 ILE HA H 1 4.125 0.003 . 1 . . . . . 19 ILE HA . 50489 1 214 . 1 . 1 19 19 ILE HB H 1 1.838 0.003 . 1 . . . . . 19 ILE HB . 50489 1 215 . 1 . 1 19 19 ILE HG12 H 1 1.188 0.003 . 2 . . . . . 19 ILE HG12 . 50489 1 216 . 1 . 1 19 19 ILE HG13 H 1 1.486 0.001 . 2 . . . . . 19 ILE HG13 . 50489 1 217 . 1 . 1 19 19 ILE HG21 H 1 0.911 0.002 . 1 . . . . . 19 ILE QG2 . 50489 1 218 . 1 . 1 19 19 ILE HG22 H 1 0.911 0.002 . 1 . . . . . 19 ILE QG2 . 50489 1 219 . 1 . 1 19 19 ILE HG23 H 1 0.911 0.002 . 1 . . . . . 19 ILE QG2 . 50489 1 220 . 1 . 1 19 19 ILE HD11 H 1 0.859 0.002 . 1 . . . . . 19 ILE QD1 . 50489 1 221 . 1 . 1 19 19 ILE HD12 H 1 0.859 0.002 . 1 . . . . . 19 ILE QD1 . 50489 1 222 . 1 . 1 19 19 ILE HD13 H 1 0.859 0.002 . 1 . . . . . 19 ILE QD1 . 50489 1 223 . 1 . 1 19 19 ILE CA C 13 61.172 0.014 . 1 . . . . . 19 ILE CA . 50489 1 224 . 1 . 1 19 19 ILE CB C 13 38.883 0.000 . 1 . . . . . 19 ILE CB . 50489 1 225 . 1 . 1 19 19 ILE CG1 C 13 27.399 0.019 . 1 . . . . . 19 ILE CG1 . 50489 1 226 . 1 . 1 19 19 ILE CG2 C 13 17.421 0.000 . 1 . . . . . 19 ILE CG2 . 50489 1 227 . 1 . 1 19 19 ILE CD1 C 13 12.948 0.000 . 1 . . . . . 19 ILE CD1 . 50489 1 228 . 1 . 1 20 20 ALA H H 1 8.499 0.002 . 1 . . . . . 20 ALA H . 50489 1 229 . 1 . 1 20 20 ALA HA H 1 4.293 0.005 . 1 . . . . . 20 ALA HA . 50489 1 230 . 1 . 1 20 20 ALA HB1 H 1 1.370 0.003 . 1 . . . . . 20 ALA HB# . 50489 1 231 . 1 . 1 20 20 ALA HB2 H 1 1.370 0.003 . 1 . . . . . 20 ALA HB# . 50489 1 232 . 1 . 1 20 20 ALA HB3 H 1 1.370 0.003 . 1 . . . . . 20 ALA HB# . 50489 1 233 . 1 . 1 20 20 ALA CA C 13 52.533 0.000 . 1 . . . . . 20 ALA CA . 50489 1 234 . 1 . 1 20 20 ALA CB C 13 19.199 0.000 . 1 . . . . . 20 ALA CB . 50489 1 235 . 1 . 1 21 21 MET H H 1 8.483 0.001 . 1 . . . . . 21 MET H . 50489 1 236 . 1 . 1 21 21 MET HA H 1 4.418 0.005 . 1 . . . . . 21 MET HA . 50489 1 237 . 1 . 1 21 21 MET HB2 H 1 2.014 0.003 . 2 . . . . . 21 MET HB2 . 50489 1 238 . 1 . 1 21 21 MET HB3 H 1 2.045 0.006 . 2 . . . . . 21 MET HB3 . 50489 1 239 . 1 . 1 21 21 MET HG2 H 1 2.558 0.004 . 2 . . . . . 21 MET HG2 . 50489 1 240 . 1 . 1 21 21 MET HG3 H 1 2.612 0.007 . 2 . . . . . 21 MET HG3 . 50489 1 241 . 1 . 1 21 21 MET HE1 H 1 2.092 0.000 . 1 . . . . . 21 MET HE# . 50489 1 242 . 1 . 1 21 21 MET HE2 H 1 2.092 0.000 . 1 . . . . . 21 MET HE# . 50489 1 243 . 1 . 1 21 21 MET HE3 H 1 2.092 0.000 . 1 . . . . . 21 MET HE# . 50489 1 244 . 1 . 1 21 21 MET CA C 13 55.519 0.008 . 1 . . . . . 21 MET CA . 50489 1 245 . 1 . 1 21 21 MET CB C 13 33.093 0.002 . 1 . . . . . 21 MET CB . 50489 1 246 . 1 . 1 21 21 MET CG C 13 31.962 0.007 . 1 . . . . . 21 MET CG . 50489 1 247 . 1 . 1 21 21 MET CE C 13 16.993 0.000 . 1 . . . . . 21 MET CE . 50489 1 248 . 1 . 1 22 22 ORN H H 1 8.511 0.001 . 1 . . . . . 22 ORN H . 50489 1 249 . 1 . 1 22 22 ORN HA H 1 4.309 0.001 . 1 . . . . . 22 ORN HA . 50489 1 250 . 1 . 1 22 22 ORN HB2 H 1 1.760 0.000 . 2 . . . . . 22 ORN HB2 . 50489 1 251 . 1 . 1 22 22 ORN HB3 H 1 1.852 0.000 . 2 . . . . . 22 ORN HB3 . 50489 1 252 . 1 . 1 22 22 ORN HG2 H 1 1.738 0.000 . 2 . . . . . 22 ORN HG2 . 50489 1 253 . 1 . 1 22 22 ORN HG3 H 1 1.738 0.000 . 2 . . . . . 22 ORN HG3 . 50489 1 254 . 1 . 1 22 22 ORN HD2 H 1 3.014 0.001 . 2 . . . . . 22 ORN HD2 . 50489 1 255 . 1 . 1 22 22 ORN HD3 H 1 3.014 0.001 . 2 . . . . . 22 ORN HD3 . 50489 1 256 . 1 . 1 22 22 ORN HE1 H 1 7.678 0.000 . 2 . . . . . 22 ORN QE . 50489 1 257 . 1 . 1 22 22 ORN HE2 H 1 7.678 0.000 . 2 . . . . . 22 ORN QE . 50489 1 258 . 1 . 1 22 22 ORN CA C 13 55.914 0.003 . 1 . . . . . 22 ORN CA . 50489 1 259 . 1 . 1 22 22 ORN CB C 13 30.691 0.006 . 1 . . . . . 22 ORN CB . 50489 1 260 . 1 . 1 22 22 ORN CG C 13 26.172 0.000 . 1 . . . . . 22 ORN CG . 50489 1 261 . 1 . 1 23 23 ALA H H 1 8.503 0.003 . 1 . . . . . 23 ALA H . 50489 1 262 . 1 . 1 23 23 ALA HA H 1 4.294 0.005 . 1 . . . . . 23 ALA HA . 50489 1 263 . 1 . 1 23 23 ALA HB1 H 1 1.372 0.004 . 1 . . . . . 23 ALA HB# . 50489 1 264 . 1 . 1 23 23 ALA HB2 H 1 1.372 0.004 . 1 . . . . . 23 ALA HB# . 50489 1 265 . 1 . 1 23 23 ALA HB3 H 1 1.372 0.004 . 1 . . . . . 23 ALA HB# . 50489 1 266 . 1 . 1 23 23 ALA CA C 13 52.533 0.000 . 1 . . . . . 23 ALA CA . 50489 1 267 . 1 . 1 23 23 ALA CB C 13 19.199 0.000 . 1 . . . . . 23 ALA CB . 50489 1 268 . 1 . 1 24 24 ILE H H 1 8.340 0.001 . 1 . . . . . 24 ILE H . 50489 1 269 . 1 . 1 24 24 ILE HA H 1 4.103 0.004 . 1 . . . . . 24 ILE HA . 50489 1 270 . 1 . 1 24 24 ILE HB H 1 1.829 0.006 . 1 . . . . . 24 ILE HB . 50489 1 271 . 1 . 1 24 24 ILE HG12 H 1 1.179 0.004 . 2 . . . . . 24 ILE HG12 . 50489 1 272 . 1 . 1 24 24 ILE HG13 H 1 1.477 0.003 . 2 . . . . . 24 ILE HG13 . 50489 1 273 . 1 . 1 24 24 ILE HG21 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50489 1 274 . 1 . 1 24 24 ILE HG22 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50489 1 275 . 1 . 1 24 24 ILE HG23 H 1 0.886 0.003 . 1 . . . . . 24 ILE QG2 . 50489 1 276 . 1 . 1 24 24 ILE HD11 H 1 0.841 0.000 . 1 . . . . . 24 ILE QD1 . 50489 1 277 . 1 . 1 24 24 ILE HD12 H 1 0.841 0.000 . 1 . . . . . 24 ILE QD1 . 50489 1 278 . 1 . 1 24 24 ILE HD13 H 1 0.841 0.000 . 1 . . . . . 24 ILE QD1 . 50489 1 279 . 1 . 1 24 24 ILE CA C 13 61.224 0.010 . 1 . . . . . 24 ILE CA . 50489 1 280 . 1 . 1 24 24 ILE CB C 13 38.858 0.000 . 1 . . . . . 24 ILE CB . 50489 1 281 . 1 . 1 24 24 ILE CG1 C 13 27.400 0.019 . 1 . . . . . 24 ILE CG1 . 50489 1 282 . 1 . 1 24 24 ILE CG2 C 13 17.503 0.000 . 1 . . . . . 24 ILE CG2 . 50489 1 283 . 1 . 1 24 24 ILE CD1 C 13 12.906 0.000 . 1 . . . . . 24 ILE CD1 . 50489 1 284 . 1 . 1 25 25 ASN H H 1 8.598 0.001 . 1 . . . . . 25 ASN H . 50489 1 285 . 1 . 1 25 25 ASN HA H 1 4.665 0.004 . 1 . . . . . 25 ASN HA . 50489 1 286 . 1 . 1 25 25 ASN HB2 H 1 2.670 0.003 . 2 . . . . . 25 ASN HB2 . 50489 1 287 . 1 . 1 25 25 ASN HB3 H 1 2.726 0.008 . 2 . . . . . 25 ASN HB3 . 50489 1 288 . 1 . 1 25 25 ASN HD21 H 1 6.981 0.001 . 2 . . . . . 25 ASN HD21 . 50489 1 289 . 1 . 1 25 25 ASN HD22 H 1 7.660 0.002 . 2 . . . . . 25 ASN HD22 . 50489 1 290 . 1 . 1 25 25 ASN CA C 13 53.098 0.000 . 1 . . . . . 25 ASN CA . 50489 1 291 . 1 . 1 25 25 ASN CB C 13 38.999 0.001 . 1 . . . . . 25 ASN CB . 50489 1 292 . 1 . 1 26 26 ASN H H 1 8.502 0.001 . 1 . . . . . 26 ASN H . 50489 1 293 . 1 . 1 26 26 ASN HA H 1 4.679 0.006 . 1 . . . . . 26 ASN HA . 50489 1 294 . 1 . 1 26 26 ASN HB2 H 1 2.680 0.004 . 2 . . . . . 26 ASN HB2 . 50489 1 295 . 1 . 1 26 26 ASN HB3 H 1 2.749 0.004 . 2 . . . . . 26 ASN HB3 . 50489 1 296 . 1 . 1 26 26 ASN HD21 H 1 6.941 0.002 . 2 . . . . . 26 ASN HD21 . 50489 1 297 . 1 . 1 26 26 ASN HD22 H 1 7.639 0.000 . 2 . . . . . 26 ASN HD22 . 50489 1 298 . 1 . 1 26 26 ASN CA C 13 53.032 0.000 . 1 . . . . . 26 ASN CA . 50489 1 299 . 1 . 1 26 26 ASN CB C 13 38.785 0.020 . 1 . . . . . 26 ASN CB . 50489 1 300 . 1 . 1 27 27 TYR H H 1 8.241 0.001 . 1 . . . . . 27 TYR H . 50489 1 301 . 1 . 1 27 27 TYR HA H 1 4.436 0.003 . 1 . . . . . 27 TYR HA . 50489 1 302 . 1 . 1 27 27 TYR HB2 H 1 2.915 0.001 . 2 . . . . . 27 TYR HB2 . 50489 1 303 . 1 . 1 27 27 TYR HB3 H 1 2.915 0.001 . 2 . . . . . 27 TYR HB3 . 50489 1 304 . 1 . 1 27 27 TYR HD1 H 1 7.025 0.001 . 1 . . . . . 27 TYR HD1 . 50489 1 305 . 1 . 1 27 27 TYR HD2 H 1 7.025 0.001 . 1 . . . . . 27 TYR HD2 . 50489 1 306 . 1 . 1 27 27 TYR HE1 H 1 6.784 0.002 . 1 . . . . . 27 TYR HE1 . 50489 1 307 . 1 . 1 27 27 TYR HE2 H 1 6.784 0.002 . 1 . . . . . 27 TYR HE2 . 50489 1 308 . 1 . 1 27 27 TYR CA C 13 58.474 0.015 . 1 . . . . . 27 TYR CA . 50489 1 309 . 1 . 1 27 27 TYR CB C 13 38.510 0.000 . 1 . . . . . 27 TYR CB . 50489 1 310 . 1 . 1 27 27 TYR CD1 C 13 133.238 0.000 . 1 . . . . . 27 TYR CD1 . 50489 1 311 . 1 . 1 27 27 TYR CD2 C 13 133.238 0.000 . 1 . . . . . 27 TYR CD2 . 50489 1 312 . 1 . 1 27 27 TYR CE1 C 13 118.260 0.000 . 1 . . . . . 27 TYR CE1 . 50489 1 313 . 1 . 1 27 27 TYR CE2 C 13 118.260 0.000 . 1 . . . . . 27 TYR CE2 . 50489 1 314 . 1 . 1 28 28 ORN H H 1 8.181 0.001 . 1 . . . . . 28 ORN H . 50489 1 315 . 1 . 1 28 28 ORN HA H 1 4.251 0.005 . 1 . . . . . 28 ORN HA . 50489 1 316 . 1 . 1 28 28 ORN HB2 H 1 1.633 0.009 . 2 . . . . . 28 ORN HB2 . 50489 1 317 . 1 . 1 28 28 ORN HB3 H 1 1.728 0.001 . 2 . . . . . 28 ORN HB3 . 50489 1 318 . 1 . 1 28 28 ORN HG2 H 1 1.577 0.005 . 2 . . . . . 28 ORN HG2 . 50489 1 319 . 1 . 1 28 28 ORN HG3 H 1 1.577 0.005 . 2 . . . . . 28 ORN HG3 . 50489 1 320 . 1 . 1 28 28 ORN HD2 H 1 2.957 0.005 . 2 . . . . . 28 ORN HD2 . 50489 1 321 . 1 . 1 28 28 ORN HD3 H 1 2.957 0.005 . 2 . . . . . 28 ORN HD3 . 50489 1 322 . 1 . 1 28 28 ORN HE1 H 1 7.623 0.000 . 2 . . . . . 28 ORN QE . 50489 1 323 . 1 . 1 28 28 ORN HE2 H 1 7.623 0.000 . 2 . . . . . 28 ORN QE . 50489 1 324 . 1 . 1 28 28 ORN CA C 13 55.595 0.020 . 1 . . . . . 28 ORN CA . 50489 1 325 . 1 . 1 28 28 ORN CB C 13 30.673 0.000 . 1 . . . . . 28 ORN CB . 50489 1 326 . 1 . 1 28 28 ORN CG C 13 26.081 0.000 . 1 . . . . . 28 ORN CG . 50489 1 327 . 1 . 1 28 28 ORN CD C 13 41.803 0.000 . 1 . . . . . 28 ORN CD . 50489 1 328 . 1 . 1 29 29 TRP H H 1 8.257 0.000 . 1 . . . . . 29 TRP H . 50489 1 329 . 1 . 1 29 29 TRP HA H 1 4.507 0.003 . 1 . . . . . 29 TRP HA . 50489 1 330 . 1 . 1 29 29 TRP HB2 H 1 3.265 0.004 . 2 . . . . . 29 TRP HB2 . 50489 1 331 . 1 . 1 29 29 TRP HB3 H 1 3.265 0.004 . 2 . . . . . 29 TRP HB3 . 50489 1 332 . 1 . 1 29 29 TRP HD1 H 1 7.281 0.001 . 1 . . . . . 29 TRP HD1 . 50489 1 333 . 1 . 1 29 29 TRP HE1 H 1 10.232 0.002 . 1 . . . . . 29 TRP HE1 . 50489 1 334 . 1 . 1 29 29 TRP HE3 H 1 7.645 0.002 . 1 . . . . . 29 TRP HE3 . 50489 1 335 . 1 . 1 29 29 TRP HZ2 H 1 7.464 0.001 . 1 . . . . . 29 TRP HZ2 . 50489 1 336 . 1 . 1 29 29 TRP HZ3 H 1 7.163 0.001 . 1 . . . . . 29 TRP HZ3 . 50489 1 337 . 1 . 1 29 29 TRP HH2 H 1 7.228 0.004 . 1 . . . . . 29 TRP HH2 . 50489 1 338 . 1 . 1 29 29 TRP CA C 13 57.923 0.014 . 1 . . . . . 29 TRP CA . 50489 1 339 . 1 . 1 29 29 TRP CB C 13 29.514 0.000 . 1 . . . . . 29 TRP CB . 50489 1 340 . 1 . 1 29 29 TRP CD1 C 13 127.472 0.000 . 1 . . . . . 29 TRP CD1 . 50489 1 341 . 1 . 1 29 29 TRP CE3 C 13 121.098 0.000 . 1 . . . . . 29 TRP CE3 . 50489 1 342 . 1 . 1 29 29 TRP CZ2 C 13 114.787 0.000 . 1 . . . . . 29 TRP CZ2 . 50489 1 343 . 1 . 1 29 29 TRP CZ3 C 13 122.286 0.000 . 1 . . . . . 29 TRP CZ3 . 50489 1 344 . 1 . 1 29 29 TRP CH2 C 13 124.836 0.000 . 1 . . . . . 29 TRP CH2 . 50489 1 345 . 1 . 1 30 30 ORN H H 1 8.157 0.002 . 1 . . . . . 30 ORN H . 50489 1 346 . 1 . 1 30 30 ORN HA H 1 4.121 0.003 . 1 . . . . . 30 ORN HA . 50489 1 347 . 1 . 1 30 30 ORN HB2 H 1 1.550 0.004 . 2 . . . . . 30 ORN HB2 . 50489 1 348 . 1 . 1 30 30 ORN HB3 H 1 1.738 0.001 . 2 . . . . . 30 ORN HB3 . 50489 1 349 . 1 . 1 30 30 ORN HG2 H 1 1.531 0.004 . 2 . . . . . 30 ORN HG2 . 50489 1 350 . 1 . 1 30 30 ORN HG3 H 1 1.531 0.004 . 2 . . . . . 30 ORN HG3 . 50489 1 351 . 1 . 1 30 30 ORN HD2 H 1 2.905 0.003 . 2 . . . . . 30 ORN HD2 . 50489 1 352 . 1 . 1 30 30 ORN HD3 H 1 2.905 0.003 . 2 . . . . . 30 ORN HD3 . 50489 1 353 . 1 . 1 30 30 ORN HE1 H 1 7.588 0.000 . 2 . . . . . 30 ORN QE . 50489 1 354 . 1 . 1 30 30 ORN HE2 H 1 7.588 0.000 . 2 . . . . . 30 ORN QE . 50489 1 355 . 1 . 1 30 30 ORN CA C 13 55.508 0.035 . 1 . . . . . 30 ORN CA . 50489 1 356 . 1 . 1 30 30 ORN CB C 13 30.734 0.000 . 1 . . . . . 30 ORN CB . 50489 1 357 . 1 . 1 30 30 ORN CG C 13 25.940 0.000 . 1 . . . . . 30 ORN CG . 50489 1 358 . 1 . 1 30 30 ORN CD C 13 41.783 0.000 . 1 . . . . . 30 ORN CD . 50489 1 359 . 1 . 1 31 31 NH2 HN1 H 1 6.757 0.001 . 2 . . . . . 31 NH2 HN1 . 50489 1 360 . 1 . 1 31 31 NH2 HN2 H 1 6.934 0.001 . 2 . . . . . 31 NH2 HN2 . 50489 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50489 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name OpOrn-hECP30_25H _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 12 '2D 1H-1H COSY' . . . 50489 2 13 '2D 1H-1H TOCSY' . . . 50489 2 14 '2D 1H-1H NOESY' . . . 50489 2 15 '2D 1H-13C HSQC aliphatic' . . . 50489 2 16 '2D 1H-13C HSQC aromatic' . . . 50489 2 18 '2D 1H-1H TOCSY' . . . 50489 2 19 '2D 1H-13C HSQC aliphatic' . . . 50489 2 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 . . 50489 2 2 $software_2 . . 50489 2 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 ORN HA H 1 4.347 0.005 . 1 . . . . . 1 ORN HA . 50489 2 2 . 1 . 1 1 1 ORN HB2 H 1 1.918 0.006 . 2 . . . . . 1 ORN HB2 . 50489 2 3 . 1 . 1 1 1 ORN HB3 H 1 1.918 0.006 . 2 . . . . . 1 ORN HB3 . 50489 2 4 . 1 . 1 1 1 ORN HG2 H 1 1.749 0.000 . 2 . . . . . 1 ORN HG2 . 50489 2 5 . 1 . 1 1 1 ORN HG3 H 1 1.749 0.000 . 2 . . . . . 1 ORN HG3 . 50489 2 6 . 1 . 1 1 1 ORN HD2 H 1 3.021 0.000 . 2 . . . . . 1 ORN HD2 . 50489 2 7 . 1 . 1 1 1 ORN HD3 H 1 3.021 0.000 . 2 . . . . . 1 ORN HD3 . 50489 2 8 . 1 . 1 1 1 ORN CA C 13 54.312 0.046 . 1 . . . . . 1 ORN CA . 50489 2 9 . 1 . 1 1 1 ORN CB C 13 29.497 0.000 . 1 . . . . . 1 ORN CB . 50489 2 10 . 1 . 1 1 1 ORN CG C 13 25.159 0.000 . 1 . . . . . 1 ORN CG . 50489 2 11 . 1 . 1 2 2 DPR HA H 1 4.385 0.002 . 1 . . . . . 2 DPRO HA . 50489 2 12 . 1 . 1 2 2 DPR HB2 H 1 1.382 0.007 . 2 . . . . . 2 DPRO HB2 . 50489 2 13 . 1 . 1 2 2 DPR HB3 H 1 2.063 0.003 . 2 . . . . . 2 DPRO HB3 . 50489 2 14 . 1 . 1 2 2 DPR HG2 H 1 1.712 0.005 . 2 . . . . . 2 DPRO HG2 . 50489 2 15 . 1 . 1 2 2 DPR HG3 H 1 1.874 0.003 . 2 . . . . . 2 DPRO HG3 . 50489 2 16 . 1 . 1 2 2 DPR HD2 H 1 3.543 0.003 . 2 . . . . . 2 DPRO HD2 . 50489 2 17 . 1 . 1 2 2 DPR HD3 H 1 3.627 0.003 . 2 . . . . . 2 DPRO HD3 . 50489 2 18 . 1 . 1 2 2 DPR CA C 13 63.397 0.026 . 1 . . . . . 2 DPRO CA . 50489 2 19 . 1 . 1 2 2 DPR CB C 13 32.447 0.004 . 1 . . . . . 2 DPRO CB . 50489 2 20 . 1 . 1 2 2 DPR CG C 13 26.892 0.006 . 1 . . . . . 2 DPRO CG . 50489 2 21 . 1 . 1 2 2 DPR CD C 13 50.594 0.048 . 1 . . . . . 2 DPRO CD . 50489 2 22 . 1 . 1 3 3 PHE H H 1 8.543 0.000 . 1 . . . . . 3 PHE H . 50489 2 23 . 1 . 1 3 3 PHE HA H 1 4.943 0.002 . 1 . . . . . 3 PHE HA . 50489 2 24 . 1 . 1 3 3 PHE HB2 H 1 2.797 0.001 . 2 . . . . . 3 PHE HB2 . 50489 2 25 . 1 . 1 3 3 PHE HB3 H 1 3.261 0.001 . 2 . . . . . 3 PHE HB3 . 50489 2 26 . 1 . 1 3 3 PHE HD1 H 1 7.179 0.001 . 1 . . . . . 3 PHE HD1 . 50489 2 27 . 1 . 1 3 3 PHE HD2 H 1 7.179 0.001 . 1 . . . . . 3 PHE HD2 . 50489 2 28 . 1 . 1 3 3 PHE HE1 H 1 7.326 0.002 . 1 . . . . . 3 PHE HE1 . 50489 2 29 . 1 . 1 3 3 PHE HE2 H 1 7.326 0.002 . 1 . . . . . 3 PHE HE2 . 50489 2 30 . 1 . 1 3 3 PHE HZ H 1 7.287 0.000 . 1 . . . . . 3 PHE HZ . 50489 2 31 . 1 . 1 3 3 PHE CA C 13 56.877 0.000 . 1 . . . . . 3 PHE CA . 50489 2 32 . 1 . 1 3 3 PHE CB C 13 40.658 0.012 . 1 . . . . . 3 PHE CB . 50489 2 33 . 1 . 1 3 3 PHE CD1 C 13 131.983 0.000 . 1 . . . . . 3 PHE CD1 . 50489 2 34 . 1 . 1 3 3 PHE CD2 C 13 131.983 0.000 . 1 . . . . . 3 PHE CD2 . 50489 2 35 . 1 . 1 3 3 PHE CE1 C 13 131.515 0.000 . 1 . . . . . 3 PHE CE1 . 50489 2 36 . 1 . 1 3 3 PHE CE2 C 13 131.515 0.000 . 1 . . . . . 3 PHE CE2 . 50489 2 37 . 1 . 1 3 3 PHE CZ C 13 129.936 0.000 . 1 . . . . . 3 PHE CZ . 50489 2 38 . 1 . 1 4 4 THR H H 1 8.405 0.001 . 1 . . . . . 4 THR H . 50489 2 39 . 1 . 1 4 4 THR HA H 1 4.392 0.001 . 1 . . . . . 4 THR HA . 50489 2 40 . 1 . 1 4 4 THR HB H 1 4.355 0.003 . 1 . . . . . 4 THR HB . 50489 2 41 . 1 . 1 4 4 THR HG21 H 1 1.260 0.002 . 1 . . . . . 4 THR QG2 . 50489 2 42 . 1 . 1 4 4 THR HG22 H 1 1.260 0.002 . 1 . . . . . 4 THR QG2 . 50489 2 43 . 1 . 1 4 4 THR HG23 H 1 1.260 0.002 . 1 . . . . . 4 THR QG2 . 50489 2 44 . 1 . 1 4 4 THR CA C 13 61.781 0.030 . 1 . . . . . 4 THR CA . 50489 2 45 . 1 . 1 4 4 THR CB C 13 70.384 0.013 . 1 . . . . . 4 THR CB . 50489 2 46 . 1 . 1 4 4 THR CG2 C 13 21.715 0.000 . 1 . . . . . 4 THR CG2 . 50489 2 47 . 1 . 1 5 5 ORN H H 1 8.622 0.000 . 1 . . . . . 5 ORN H . 50489 2 48 . 1 . 1 5 5 ORN HA H 1 4.285 0.005 . 1 . . . . . 5 ORN HA . 50489 2 49 . 1 . 1 5 5 ORN HB2 H 1 1.875 0.004 . 2 . . . . . 5 ORN HB2 . 50489 2 50 . 1 . 1 5 5 ORN HB3 H 1 1.875 0.004 . 2 . . . . . 5 ORN HB3 . 50489 2 51 . 1 . 1 5 5 ORN HG2 H 1 1.741 0.002 . 2 . . . . . 5 ORN HG2 . 50489 2 52 . 1 . 1 5 5 ORN HG3 H 1 1.802 0.005 . 2 . . . . . 5 ORN HG3 . 50489 2 53 . 1 . 1 5 5 ORN HD2 H 1 3.020 0.002 . 2 . . . . . 5 ORN HD2 . 50489 2 54 . 1 . 1 5 5 ORN HD3 H 1 3.020 0.002 . 2 . . . . . 5 ORN HD3 . 50489 2 55 . 1 . 1 5 5 ORN HE1 H 1 7.604 0.000 . 2 . . . . . 5 ORN QE . 50489 2 56 . 1 . 1 5 5 ORN HE2 H 1 7.604 0.000 . 2 . . . . . 5 ORN QE . 50489 2 57 . 1 . 1 5 5 ORN CA C 13 57.225 0.005 . 1 . . . . . 5 ORN CA . 50489 2 58 . 1 . 1 5 5 ORN CB C 13 30.536 0.000 . 1 . . . . . 5 ORN CB . 50489 2 59 . 1 . 1 5 5 ORN CG C 13 26.245 0.000 . 1 . . . . . 5 ORN CG . 50489 2 60 . 1 . 1 5 5 ORN CD C 13 41.873 0.000 . 1 . . . . . 5 ORN CD . 50489 2 61 . 1 . 1 6 6 ALA H H 1 8.411 0.000 . 1 . . . . . 6 ALA H . 50489 2 62 . 1 . 1 6 6 ALA HA H 1 4.242 0.002 . 1 . . . . . 6 ALA HA . 50489 2 63 . 1 . 1 6 6 ALA HB1 H 1 1.352 0.003 . 1 . . . . . 6 ALA HB# . 50489 2 64 . 1 . 1 6 6 ALA HB2 H 1 1.352 0.003 . 1 . . . . . 6 ALA HB# . 50489 2 65 . 1 . 1 6 6 ALA HB3 H 1 1.352 0.003 . 1 . . . . . 6 ALA HB# . 50489 2 66 . 1 . 1 6 6 ALA CA C 13 53.463 0.025 . 1 . . . . . 6 ALA CA . 50489 2 67 . 1 . 1 6 6 ALA CB C 13 19.007 0.000 . 1 . . . . . 6 ALA CB . 50489 2 68 . 1 . 1 7 7 GLN H H 1 8.184 0.001 . 1 . . . . . 7 GLN H . 50489 2 69 . 1 . 1 7 7 GLN HA H 1 4.176 0.004 . 1 . . . . . 7 GLN HA . 50489 2 70 . 1 . 1 7 7 GLN HB2 H 1 1.902 0.004 . 2 . . . . . 7 GLN HB2 . 50489 2 71 . 1 . 1 7 7 GLN HB3 H 1 2.034 0.001 . 2 . . . . . 7 GLN HB3 . 50489 2 72 . 1 . 1 7 7 GLN HG2 H 1 2.277 0.003 . 2 . . . . . 7 GLN HG2 . 50489 2 73 . 1 . 1 7 7 GLN HG3 H 1 2.277 0.003 . 2 . . . . . 7 GLN HG3 . 50489 2 74 . 1 . 1 7 7 GLN HE21 H 1 6.873 0.000 . 2 . . . . . 7 GLN HE21 . 50489 2 75 . 1 . 1 7 7 GLN HE22 H 1 7.475 0.000 . 2 . . . . . 7 GLN HE22 . 50489 2 76 . 1 . 1 7 7 GLN CA C 13 56.775 0.000 . 1 . . . . . 7 GLN CA . 50489 2 77 . 1 . 1 7 7 GLN CB C 13 29.486 0.010 . 1 . . . . . 7 GLN CB . 50489 2 78 . 1 . 1 7 7 GLN CG C 13 34.051 0.000 . 1 . . . . . 7 GLN CG . 50489 2 79 . 1 . 1 8 8 TRP H H 1 8.257 0.000 . 1 . . . . . 8 TRP H . 50489 2 80 . 1 . 1 8 8 TRP HA H 1 4.474 0.004 . 1 . . . . . 8 TRP HA . 50489 2 81 . 1 . 1 8 8 TRP HB2 H 1 3.220 0.001 . 2 . . . . . 8 TRP HB2 . 50489 2 82 . 1 . 1 8 8 TRP HB3 H 1 3.220 0.001 . 2 . . . . . 8 TRP HB3 . 50489 2 83 . 1 . 1 8 8 TRP HD1 H 1 7.116 0.002 . 1 . . . . . 8 TRP HD1 . 50489 2 84 . 1 . 1 8 8 TRP HE1 H 1 10.104 0.000 . 1 . . . . . 8 TRP HE1 . 50489 2 85 . 1 . 1 8 8 TRP HE3 H 1 7.432 0.000 . 1 . . . . . 8 TRP HE3 . 50489 2 86 . 1 . 1 8 8 TRP HZ2 H 1 7.465 0.000 . 1 . . . . . 8 TRP HZ2 . 50489 2 87 . 1 . 1 8 8 TRP HZ3 H 1 7.103 0.000 . 1 . . . . . 8 TRP HZ3 . 50489 2 88 . 1 . 1 8 8 TRP HH2 H 1 7.228 0.000 . 1 . . . . . 8 TRP HH2 . 50489 2 89 . 1 . 1 8 8 TRP CA C 13 58.391 0.000 . 1 . . . . . 8 TRP CA . 50489 2 90 . 1 . 1 8 8 TRP CB C 13 29.790 0.000 . 1 . . . . . 8 TRP CB . 50489 2 91 . 1 . 1 8 8 TRP CD1 C 13 127.328 0.000 . 1 . . . . . 8 TRP CD1 . 50489 2 92 . 1 . 1 8 8 TRP CE3 C 13 120.925 0.000 . 1 . . . . . 8 TRP CE3 . 50489 2 93 . 1 . 1 8 8 TRP CZ2 C 13 114.813 0.000 . 1 . . . . . 8 TRP CZ2 . 50489 2 94 . 1 . 1 8 8 TRP CZ3 C 13 122.146 0.000 . 1 . . . . . 8 TRP CZ3 . 50489 2 95 . 1 . 1 8 8 TRP CH2 C 13 124.852 0.000 . 1 . . . . . 8 TRP CH2 . 50489 2 96 . 1 . 1 9 9 PHE H H 1 7.870 0.001 . 1 . . . . . 9 PHE H . 50489 2 97 . 1 . 1 9 9 PHE HA H 1 4.331 0.003 . 1 . . . . . 9 PHE HA . 50489 2 98 . 1 . 1 9 9 PHE HB2 H 1 2.938 0.003 . 2 . . . . . 9 PHE HB2 . 50489 2 99 . 1 . 1 9 9 PHE HB3 H 1 3.010 0.007 . 2 . . . . . 9 PHE HB3 . 50489 2 100 . 1 . 1 9 9 PHE HD1 H 1 7.165 0.000 . 1 . . . . . 9 PHE HD1 . 50489 2 101 . 1 . 1 9 9 PHE HD2 H 1 7.165 0.000 . 1 . . . . . 9 PHE HD2 . 50489 2 102 . 1 . 1 9 9 PHE HE1 H 1 7.294 0.000 . 1 . . . . . 9 PHE HE1 . 50489 2 103 . 1 . 1 9 9 PHE HE2 H 1 7.294 0.000 . 1 . . . . . 9 PHE HE2 . 50489 2 104 . 1 . 1 9 9 PHE HZ H 1 7.227 0.000 . 1 . . . . . 9 PHE HZ . 50489 2 105 . 1 . 1 9 9 PHE CA C 13 58.619 0.015 . 1 . . . . . 9 PHE CA . 50489 2 106 . 1 . 1 9 9 PHE CB C 13 39.669 0.004 . 1 . . . . . 9 PHE CB . 50489 2 107 . 1 . 1 9 9 PHE CD1 C 13 132.029 0.000 . 1 . . . . . 9 PHE CD1 . 50489 2 108 . 1 . 1 9 9 PHE CD2 C 13 132.029 0.000 . 1 . . . . . 9 PHE CD2 . 50489 2 109 . 1 . 1 9 9 PHE CE1 C 13 131.498 0.000 . 1 . . . . . 9 PHE CE1 . 50489 2 110 . 1 . 1 9 9 PHE CE2 C 13 131.498 0.000 . 1 . . . . . 9 PHE CE2 . 50489 2 111 . 1 . 1 9 9 PHE CZ C 13 129.950 0.000 . 1 . . . . . 9 PHE CZ . 50489 2 112 . 1 . 1 10 10 ALA H H 1 7.885 0.000 . 1 . . . . . 10 ALA H . 50489 2 113 . 1 . 1 10 10 ALA HA H 1 4.138 0.002 . 1 . . . . . 10 ALA HA . 50489 2 114 . 1 . 1 10 10 ALA HB1 H 1 1.374 0.004 . 1 . . . . . 10 ALA HB# . 50489 2 115 . 1 . 1 10 10 ALA HB2 H 1 1.374 0.004 . 1 . . . . . 10 ALA HB# . 50489 2 116 . 1 . 1 10 10 ALA HB3 H 1 1.374 0.004 . 1 . . . . . 10 ALA HB# . 50489 2 117 . 1 . 1 10 10 ALA CA C 13 53.217 0.001 . 1 . . . . . 10 ALA CA . 50489 2 118 . 1 . 1 10 10 ALA CB C 13 19.018 0.000 . 1 . . . . . 10 ALA CB . 50489 2 119 . 1 . 1 11 11 ILE H H 1 7.869 0.000 . 1 . . . . . 11 ILE H . 50489 2 120 . 1 . 1 11 11 ILE HA H 1 3.965 0.002 . 1 . . . . . 11 ILE HA . 50489 2 121 . 1 . 1 11 11 ILE HB H 1 1.763 0.001 . 1 . . . . . 11 ILE HB . 50489 2 122 . 1 . 1 11 11 ILE HG12 H 1 1.114 0.002 . 2 . . . . . 11 ILE HG12 . 50489 2 123 . 1 . 1 11 11 ILE HG13 H 1 1.420 0.004 . 2 . . . . . 11 ILE HG13 . 50489 2 124 . 1 . 1 11 11 ILE HG21 H 1 0.784 0.001 . 1 . . . . . 11 ILE QG2 . 50489 2 125 . 1 . 1 11 11 ILE HG22 H 1 0.784 0.001 . 1 . . . . . 11 ILE QG2 . 50489 2 126 . 1 . 1 11 11 ILE HG23 H 1 0.784 0.001 . 1 . . . . . 11 ILE QG2 . 50489 2 127 . 1 . 1 11 11 ILE HD11 H 1 0.709 0.002 . 1 . . . . . 11 ILE QD1 . 50489 2 128 . 1 . 1 11 11 ILE HD12 H 1 0.709 0.002 . 1 . . . . . 11 ILE QD1 . 50489 2 129 . 1 . 1 11 11 ILE HD13 H 1 0.709 0.002 . 1 . . . . . 11 ILE QD1 . 50489 2 130 . 1 . 1 11 11 ILE CA C 13 61.981 0.013 . 1 . . . . . 11 ILE CA . 50489 2 131 . 1 . 1 11 11 ILE CB C 13 38.711 0.000 . 1 . . . . . 11 ILE CB . 50489 2 132 . 1 . 1 11 11 ILE CG1 C 13 27.906 0.016 . 1 . . . . . 11 ILE CG1 . 50489 2 133 . 1 . 1 11 11 ILE CG2 C 13 17.405 0.000 . 1 . . . . . 11 ILE CG2 . 50489 2 134 . 1 . 1 11 11 ILE CD1 C 13 13.084 0.000 . 1 . . . . . 11 ILE CD1 . 50489 2 135 . 1 . 1 12 12 GLN H H 1 8.098 0.000 . 1 . . . . . 12 GLN H . 50489 2 136 . 1 . 1 12 12 GLN HA H 1 4.154 0.005 . 1 . . . . . 12 GLN HA . 50489 2 137 . 1 . 1 12 12 GLN HB2 H 1 1.764 0.000 . 2 . . . . . 12 GLN HB2 . 50489 2 138 . 1 . 1 12 12 GLN HB3 H 1 1.851 0.054 . 2 . . . . . 12 GLN HB3 . 50489 2 139 . 1 . 1 12 12 GLN HG2 H 1 2.143 0.004 . 2 . . . . . 12 GLN HG2 . 50489 2 140 . 1 . 1 12 12 GLN HG3 H 1 2.143 0.004 . 2 . . . . . 12 GLN HG3 . 50489 2 141 . 1 . 1 12 12 GLN HE21 H 1 6.734 0.000 . 2 . . . . . 12 GLN HE21 . 50489 2 142 . 1 . 1 12 12 GLN HE22 H 1 7.174 0.000 . 2 . . . . . 12 GLN HE22 . 50489 2 143 . 1 . 1 12 12 GLN CA C 13 55.912 0.033 . 1 . . . . . 12 GLN CA . 50489 2 144 . 1 . 1 12 12 GLN CB C 13 29.465 0.006 . 1 . . . . . 12 GLN CB . 50489 2 145 . 1 . 1 12 12 GLN CG C 13 33.746 0.000 . 1 . . . . . 12 GLN CG . 50489 2 146 . 1 . 1 13 13 HIS H H 1 8.317 0.001 . 1 . . . . . 13 HIS H . 50489 2 147 . 1 . 1 13 13 HIS HA H 1 4.627 0.004 . 1 . . . . . 13 HIS HA . 50489 2 148 . 1 . 1 13 13 HIS HB2 H 1 3.026 0.002 . 2 . . . . . 13 HIS HB2 . 50489 2 149 . 1 . 1 13 13 HIS HB3 H 1 3.211 0.000 . 2 . . . . . 13 HIS HB3 . 50489 2 150 . 1 . 1 13 13 HIS HD2 H 1 7.174 0.002 . 1 . . . . . 13 HIS HD2 . 50489 2 151 . 1 . 1 13 13 HIS HE1 H 1 8.450 0.002 . 1 . . . . . 13 HIS HE1 . 50489 2 152 . 1 . 1 13 13 HIS CA C 13 55.530 0.000 . 1 . . . . . 13 HIS CA . 50489 2 153 . 1 . 1 13 13 HIS CB C 13 28.808 0.015 . 1 . . . . . 13 HIS CB . 50489 2 154 . 1 . 1 13 13 HIS CD2 C 13 120.135 0.000 . 1 . . . . . 13 HIS CD2 . 50489 2 155 . 1 . 1 13 13 HIS CE1 C 13 136.321 0.000 . 1 . . . . . 13 HIS CE1 . 50489 2 156 . 1 . 1 14 14 ILE H H 1 8.108 0.003 . 1 . . . . . 14 ILE H . 50489 2 157 . 1 . 1 14 14 ILE HA H 1 4.187 0.003 . 1 . . . . . 14 ILE HA . 50489 2 158 . 1 . 1 14 14 ILE HB H 1 1.802 0.001 . 1 . . . . . 14 ILE HB . 50489 2 159 . 1 . 1 14 14 ILE HG12 H 1 1.145 0.000 . 2 . . . . . 14 ILE HG12 . 50489 2 160 . 1 . 1 14 14 ILE HG13 H 1 1.462 0.000 . 2 . . . . . 14 ILE HG13 . 50489 2 161 . 1 . 1 14 14 ILE HG21 H 1 0.867 0.003 . 1 . . . . . 14 ILE QG2 . 50489 2 162 . 1 . 1 14 14 ILE HG22 H 1 0.867 0.003 . 1 . . . . . 14 ILE QG2 . 50489 2 163 . 1 . 1 14 14 ILE HG23 H 1 0.867 0.003 . 1 . . . . . 14 ILE QG2 . 50489 2 164 . 1 . 1 14 14 ILE HD11 H 1 0.830 0.000 . 1 . . . . . 14 ILE QD1 . 50489 2 165 . 1 . 1 14 14 ILE HD12 H 1 0.830 0.000 . 1 . . . . . 14 ILE QD1 . 50489 2 166 . 1 . 1 14 14 ILE HD13 H 1 0.830 0.000 . 1 . . . . . 14 ILE QD1 . 50489 2 167 . 1 . 1 14 14 ILE CA C 13 60.972 0.024 . 1 . . . . . 14 ILE CA . 50489 2 168 . 1 . 1 14 14 ILE CB C 13 38.999 0.000 . 1 . . . . . 14 ILE CB . 50489 2 169 . 1 . 1 14 14 ILE CG1 C 13 27.382 0.011 . 1 . . . . . 14 ILE CG1 . 50489 2 170 . 1 . 1 14 14 ILE CG2 C 13 17.478 0.000 . 1 . . . . . 14 ILE CG2 . 50489 2 171 . 1 . 1 14 14 ILE CD1 C 13 12.848 0.000 . 1 . . . . . 14 ILE CD1 . 50489 2 172 . 1 . 1 15 15 SER H H 1 8.534 0.000 . 1 . . . . . 15 SER H . 50489 2 173 . 1 . 1 15 15 SER HA H 1 4.766 0.001 . 1 . . . . . 15 SER HA . 50489 2 174 . 1 . 1 15 15 SER HB2 H 1 3.835 0.003 . 2 . . . . . 15 SER HB2 . 50489 2 175 . 1 . 1 15 15 SER HB3 H 1 3.881 0.006 . 2 . . . . . 15 SER HB3 . 50489 2 176 . 1 . 1 15 15 SER CA C 13 56.440 0.000 . 1 . . . . . 15 SER CA . 50489 2 177 . 1 . 1 15 15 SER CB C 13 63.422 0.033 . 1 . . . . . 15 SER CB . 50489 2 178 . 1 . 1 16 16 PRO HA H 1 4.430 0.003 . 1 . . . . . 16 PRO HA . 50489 2 179 . 1 . 1 16 16 PRO HB2 H 1 1.932 0.001 . 2 . . . . . 16 PRO HB2 . 50489 2 180 . 1 . 1 16 16 PRO HB3 H 1 2.311 0.002 . 2 . . . . . 16 PRO HB3 . 50489 2 181 . 1 . 1 16 16 PRO HG2 H 1 2.028 0.004 . 2 . . . . . 16 PRO HG2 . 50489 2 182 . 1 . 1 16 16 PRO HG3 H 1 2.028 0.004 . 2 . . . . . 16 PRO HG3 . 50489 2 183 . 1 . 1 16 16 PRO HD2 H 1 3.753 0.002 . 2 . . . . . 16 PRO HD2 . 50489 2 184 . 1 . 1 16 16 PRO HD3 H 1 3.858 0.004 . 2 . . . . . 16 PRO HD3 . 50489 2 185 . 1 . 1 16 16 PRO CA C 13 63.506 0.025 . 1 . . . . . 16 PRO CA . 50489 2 186 . 1 . 1 16 16 PRO CB C 13 32.281 0.005 . 1 . . . . . 16 PRO CB . 50489 2 187 . 1 . 1 16 16 PRO CG C 13 27.449 0.000 . 1 . . . . . 16 PRO CG . 50489 2 188 . 1 . 1 16 16 PRO CD C 13 51.038 0.043 . 1 . . . . . 16 PRO CD . 50489 2 189 . 1 . 1 17 17 ORN H H 1 8.444 0.000 . 1 . . . . . 17 ORN H . 50489 2 190 . 1 . 1 17 17 ORN HA H 1 4.377 0.004 . 1 . . . . . 17 ORN HA . 50489 2 191 . 1 . 1 17 17 ORN HB2 H 1 1.792 0.008 . 2 . . . . . 17 ORN HB2 . 50489 2 192 . 1 . 1 17 17 ORN HB3 H 1 1.890 0.000 . 2 . . . . . 17 ORN HB3 . 50489 2 193 . 1 . 1 17 17 ORN HG2 H 1 1.765 0.000 . 2 . . . . . 17 ORN HG2 . 50489 2 194 . 1 . 1 17 17 ORN HG3 H 1 1.765 0.000 . 2 . . . . . 17 ORN HG3 . 50489 2 195 . 1 . 1 17 17 ORN HD2 H 1 3.028 0.000 . 2 . . . . . 17 ORN HD2 . 50489 2 196 . 1 . 1 17 17 ORN HD3 H 1 3.028 0.000 . 2 . . . . . 17 ORN HD3 . 50489 2 197 . 1 . 1 17 17 ORN CA C 13 56.201 0.017 . 1 . . . . . 17 ORN CA . 50489 2 198 . 1 . 1 17 17 ORN CB C 13 30.517 0.000 . 1 . . . . . 17 ORN CB . 50489 2 199 . 1 . 1 17 17 ORN CG C 13 26.223 0.000 . 1 . . . . . 17 ORN CG . 50489 2 200 . 1 . 1 18 18 THR H H 1 8.136 0.001 . 1 . . . . . 18 THR H . 50489 2 201 . 1 . 1 18 18 THR HA H 1 4.317 0.003 . 1 . . . . . 18 THR HA . 50489 2 202 . 1 . 1 18 18 THR HB H 1 4.170 0.002 . 1 . . . . . 18 THR HB . 50489 2 203 . 1 . 1 18 18 THR HG21 H 1 1.192 0.002 . 1 . . . . . 18 THR QG2 . 50489 2 204 . 1 . 1 18 18 THR HG22 H 1 1.192 0.002 . 1 . . . . . 18 THR QG2 . 50489 2 205 . 1 . 1 18 18 THR HG23 H 1 1.192 0.002 . 1 . . . . . 18 THR QG2 . 50489 2 206 . 1 . 1 18 18 THR CA C 13 62.160 0.000 . 1 . . . . . 18 THR CA . 50489 2 207 . 1 . 1 18 18 THR CB C 13 70.003 0.038 . 1 . . . . . 18 THR CB . 50489 2 208 . 1 . 1 18 18 THR CG2 C 13 21.766 0.000 . 1 . . . . . 18 THR CG2 . 50489 2 209 . 1 . 1 19 19 ILE H H 1 8.204 0.002 . 1 . . . . . 19 ILE H . 50489 2 210 . 1 . 1 19 19 ILE HA H 1 4.135 0.007 . 1 . . . . . 19 ILE HA . 50489 2 211 . 1 . 1 19 19 ILE HB H 1 1.845 0.006 . 1 . . . . . 19 ILE HB . 50489 2 212 . 1 . 1 19 19 ILE HG12 H 1 1.166 0.000 . 2 . . . . . 19 ILE HG12 . 50489 2 213 . 1 . 1 19 19 ILE HG13 H 1 1.462 0.000 . 2 . . . . . 19 ILE HG13 . 50489 2 214 . 1 . 1 19 19 ILE HG21 H 1 0.905 0.000 . 1 . . . . . 19 ILE QG2 . 50489 2 215 . 1 . 1 19 19 ILE HG22 H 1 0.905 0.000 . 1 . . . . . 19 ILE QG2 . 50489 2 216 . 1 . 1 19 19 ILE HG23 H 1 0.905 0.000 . 1 . . . . . 19 ILE QG2 . 50489 2 217 . 1 . 1 19 19 ILE HD11 H 1 0.855 0.000 . 1 . . . . . 19 ILE QD1 . 50489 2 218 . 1 . 1 19 19 ILE HD12 H 1 0.855 0.000 . 1 . . . . . 19 ILE QD1 . 50489 2 219 . 1 . 1 19 19 ILE HD13 H 1 0.855 0.000 . 1 . . . . . 19 ILE QD1 . 50489 2 220 . 1 . 1 19 19 ILE CA C 13 61.244 0.023 . 1 . . . . . 19 ILE CA . 50489 2 221 . 1 . 1 19 19 ILE CB C 13 38.954 0.000 . 1 . . . . . 19 ILE CB . 50489 2 222 . 1 . 1 19 19 ILE CG1 C 13 27.379 0.009 . 1 . . . . . 19 ILE CG1 . 50489 2 223 . 1 . 1 19 19 ILE CG2 C 13 17.509 0.000 . 1 . . . . . 19 ILE CG2 . 50489 2 224 . 1 . 1 19 19 ILE CD1 C 13 12.973 0.000 . 1 . . . . . 19 ILE CD1 . 50489 2 225 . 1 . 1 20 20 ALA H H 1 8.334 0.001 . 1 . . . . . 20 ALA H . 50489 2 226 . 1 . 1 20 20 ALA HA H 1 4.316 0.002 . 1 . . . . . 20 ALA HA . 50489 2 227 . 1 . 1 20 20 ALA HB1 H 1 1.372 0.002 . 1 . . . . . 20 ALA HB# . 50489 2 228 . 1 . 1 20 20 ALA HB2 H 1 1.372 0.002 . 1 . . . . . 20 ALA HB# . 50489 2 229 . 1 . 1 20 20 ALA HB3 H 1 1.372 0.002 . 1 . . . . . 20 ALA HB# . 50489 2 230 . 1 . 1 20 20 ALA CA C 13 52.536 0.010 . 1 . . . . . 20 ALA CA . 50489 2 231 . 1 . 1 20 20 ALA CB C 13 19.372 0.000 . 1 . . . . . 20 ALA CB . 50489 2 232 . 1 . 1 21 21 MET H H 1 8.309 0.000 . 1 . . . . . 21 MET H . 50489 2 233 . 1 . 1 21 21 MET HA H 1 4.423 0.004 . 1 . . . . . 21 MET HA . 50489 2 234 . 1 . 1 21 21 MET HB2 H 1 2.013 0.005 . 2 . . . . . 21 MET HB2 . 50489 2 235 . 1 . 1 21 21 MET HB3 H 1 2.051 0.005 . 2 . . . . . 21 MET HB3 . 50489 2 236 . 1 . 1 21 21 MET HG2 H 1 2.555 0.007 . 2 . . . . . 21 MET HG2 . 50489 2 237 . 1 . 1 21 21 MET HG3 H 1 2.612 0.005 . 2 . . . . . 21 MET HG3 . 50489 2 238 . 1 . 1 21 21 MET HE1 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50489 2 239 . 1 . 1 21 21 MET HE2 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50489 2 240 . 1 . 1 21 21 MET HE3 H 1 2.095 0.000 . 1 . . . . . 21 MET HE# . 50489 2 241 . 1 . 1 21 21 MET CA C 13 55.657 0.000 . 1 . . . . . 21 MET CA . 50489 2 242 . 1 . 1 21 21 MET CB C 13 33.176 0.002 . 1 . . . . . 21 MET CB . 50489 2 243 . 1 . 1 21 21 MET CG C 13 32.066 0.006 . 1 . . . . . 21 MET CG . 50489 2 244 . 1 . 1 21 21 MET CE C 13 17.065 0.000 . 1 . . . . . 21 MET CE . 50489 2 245 . 1 . 1 22 22 ORN H H 1 8.357 0.000 . 1 . . . . . 22 ORN H . 50489 2 246 . 1 . 1 22 22 ORN HA H 1 4.321 0.002 . 1 . . . . . 22 ORN HA . 50489 2 247 . 1 . 1 22 22 ORN HB2 H 1 1.759 0.000 . 2 . . . . . 22 ORN HB2 . 50489 2 248 . 1 . 1 22 22 ORN HB3 H 1 1.861 0.003 . 2 . . . . . 22 ORN HB3 . 50489 2 249 . 1 . 1 22 22 ORN HG2 H 1 1.740 0.000 . 2 . . . . . 22 ORN HG2 . 50489 2 250 . 1 . 1 22 22 ORN HG3 H 1 1.740 0.000 . 2 . . . . . 22 ORN HG3 . 50489 2 251 . 1 . 1 22 22 ORN HD2 H 1 3.016 0.000 . 2 . . . . . 22 ORN HD2 . 50489 2 252 . 1 . 1 22 22 ORN HD3 H 1 3.016 0.000 . 2 . . . . . 22 ORN HD3 . 50489 2 253 . 1 . 1 22 22 ORN CA C 13 55.970 0.008 . 1 . . . . . 22 ORN CA . 50489 2 254 . 1 . 1 22 22 ORN CB C 13 30.686 0.000 . 1 . . . . . 22 ORN CB . 50489 2 255 . 1 . 1 22 22 ORN CG C 13 26.202 0.000 . 1 . . . . . 22 ORN CG . 50489 2 256 . 1 . 1 23 23 ALA H H 1 8.334 0.000 . 1 . . . . . 23 ALA H . 50489 2 257 . 1 . 1 23 23 ALA HA H 1 4.315 0.001 . 1 . . . . . 23 ALA HA . 50489 2 258 . 1 . 1 23 23 ALA HB1 H 1 1.372 0.002 . 1 . . . . . 23 ALA HB# . 50489 2 259 . 1 . 1 23 23 ALA HB2 H 1 1.372 0.002 . 1 . . . . . 23 ALA HB# . 50489 2 260 . 1 . 1 23 23 ALA HB3 H 1 1.372 0.002 . 1 . . . . . 23 ALA HB# . 50489 2 261 . 1 . 1 23 23 ALA CA C 13 52.531 0.005 . 1 . . . . . 23 ALA CA . 50489 2 262 . 1 . 1 23 23 ALA CB C 13 19.362 0.000 . 1 . . . . . 23 ALA CB . 50489 2 263 . 1 . 1 24 24 ILE H H 1 8.156 0.001 . 1 . . . . . 24 ILE H . 50489 2 264 . 1 . 1 24 24 ILE HA H 1 4.123 0.002 . 1 . . . . . 24 ILE HA . 50489 2 265 . 1 . 1 24 24 ILE HB H 1 1.834 0.007 . 1 . . . . . 24 ILE HB . 50489 2 266 . 1 . 1 24 24 ILE HG12 H 1 1.166 0.000 . 2 . . . . . 24 ILE HG12 . 50489 2 267 . 1 . 1 24 24 ILE HG13 H 1 1.462 0.000 . 2 . . . . . 24 ILE HG13 . 50489 2 268 . 1 . 1 24 24 ILE HG21 H 1 0.881 0.003 . 1 . . . . . 24 ILE QG2 . 50489 2 269 . 1 . 1 24 24 ILE HG22 H 1 0.881 0.003 . 1 . . . . . 24 ILE QG2 . 50489 2 270 . 1 . 1 24 24 ILE HG23 H 1 0.881 0.003 . 1 . . . . . 24 ILE QG2 . 50489 2 271 . 1 . 1 24 24 ILE HD11 H 1 0.837 0.000 . 1 . . . . . 24 ILE QD1 . 50489 2 272 . 1 . 1 24 24 ILE HD12 H 1 0.837 0.000 . 1 . . . . . 24 ILE QD1 . 50489 2 273 . 1 . 1 24 24 ILE HD13 H 1 0.837 0.000 . 1 . . . . . 24 ILE QD1 . 50489 2 274 . 1 . 1 24 24 ILE CA C 13 61.261 0.005 . 1 . . . . . 24 ILE CA . 50489 2 275 . 1 . 1 24 24 ILE CB C 13 38.999 0.000 . 1 . . . . . 24 ILE CB . 50489 2 276 . 1 . 1 24 24 ILE CG1 C 13 27.379 0.009 . 1 . . . . . 24 ILE CG1 . 50489 2 277 . 1 . 1 24 24 ILE CG2 C 13 17.565 0.000 . 1 . . . . . 24 ILE CG2 . 50489 2 278 . 1 . 1 24 24 ILE CD1 C 13 12.969 0.000 . 1 . . . . . 24 ILE CD1 . 50489 2 279 . 1 . 1 25 25 ASN H H 1 8.448 0.001 . 1 . . . . . 25 ASN H . 50489 2 280 . 1 . 1 25 25 ASN HA H 1 4.671 0.001 . 1 . . . . . 25 ASN HA . 50489 2 281 . 1 . 1 25 25 ASN HB2 H 1 2.683 0.001 . 2 . . . . . 25 ASN HB2 . 50489 2 282 . 1 . 1 25 25 ASN HB3 H 1 2.729 0.007 . 2 . . . . . 25 ASN HB3 . 50489 2 283 . 1 . 1 25 25 ASN HD21 H 1 6.891 0.000 . 2 . . . . . 25 ASN HD21 . 50489 2 284 . 1 . 1 25 25 ASN HD22 H 1 7.551 0.000 . 2 . . . . . 25 ASN HD22 . 50489 2 285 . 1 . 1 25 25 ASN CA C 13 53.154 0.000 . 1 . . . . . 25 ASN CA . 50489 2 286 . 1 . 1 25 25 ASN CB C 13 39.042 0.017 . 1 . . . . . 25 ASN CB . 50489 2 287 . 1 . 1 26 26 ASN H H 1 8.347 0.001 . 1 . . . . . 26 ASN H . 50489 2 288 . 1 . 1 26 26 ASN HA H 1 4.671 0.002 . 1 . . . . . 26 ASN HA . 50489 2 289 . 1 . 1 26 26 ASN HB2 H 1 2.680 0.003 . 2 . . . . . 26 ASN HB2 . 50489 2 290 . 1 . 1 26 26 ASN HB3 H 1 2.737 0.002 . 2 . . . . . 26 ASN HB3 . 50489 2 291 . 1 . 1 26 26 ASN HD21 H 1 6.841 0.000 . 2 . . . . . 26 ASN HD21 . 50489 2 292 . 1 . 1 26 26 ASN HD22 H 1 7.517 0.000 . 2 . . . . . 26 ASN HD22 . 50489 2 293 . 1 . 1 26 26 ASN CA C 13 53.154 0.000 . 1 . . . . . 26 ASN CA . 50489 2 294 . 1 . 1 26 26 ASN CB C 13 38.889 0.002 . 1 . . . . . 26 ASN CB . 50489 2 295 . 1 . 1 27 27 TYR H H 1 8.107 0.001 . 1 . . . . . 27 TYR H . 50489 2 296 . 1 . 1 27 27 TYR HA H 1 4.447 0.001 . 1 . . . . . 27 TYR HA . 50489 2 297 . 1 . 1 27 27 TYR HB2 H 1 2.900 0.001 . 2 . . . . . 27 TYR HB2 . 50489 2 298 . 1 . 1 27 27 TYR HB3 H 1 2.900 0.001 . 2 . . . . . 27 TYR HB3 . 50489 2 299 . 1 . 1 27 27 TYR HD1 H 1 7.031 0.001 . 1 . . . . . 27 TYR HD1 . 50489 2 300 . 1 . 1 27 27 TYR HD2 H 1 7.031 0.001 . 1 . . . . . 27 TYR HD2 . 50489 2 301 . 1 . 1 27 27 TYR HE1 H 1 6.793 0.002 . 1 . . . . . 27 TYR HE1 . 50489 2 302 . 1 . 1 27 27 TYR HE2 H 1 6.793 0.002 . 1 . . . . . 27 TYR HE2 . 50489 2 303 . 1 . 1 27 27 TYR CA C 13 58.348 0.000 . 1 . . . . . 27 TYR CA . 50489 2 304 . 1 . 1 27 27 TYR CB C 13 38.574 0.000 . 1 . . . . . 27 TYR CB . 50489 2 305 . 1 . 1 27 27 TYR CD1 C 13 133.264 0.000 . 1 . . . . . 27 TYR CD1 . 50489 2 306 . 1 . 1 27 27 TYR CD2 C 13 133.264 0.000 . 1 . . . . . 27 TYR CD2 . 50489 2 307 . 1 . 1 27 27 TYR CE1 C 13 118.344 0.000 . 1 . . . . . 27 TYR CE1 . 50489 2 308 . 1 . 1 27 27 TYR CE2 C 13 118.344 0.000 . 1 . . . . . 27 TYR CE2 . 50489 2 309 . 1 . 1 28 28 ORN H H 1 8.085 0.000 . 1 . . . . . 28 ORN H . 50489 2 310 . 1 . 1 28 28 ORN HA H 1 4.255 0.003 . 1 . . . . . 28 ORN HA . 50489 2 311 . 1 . 1 28 28 ORN HB2 H 1 1.635 0.001 . 2 . . . . . 28 ORN HB2 . 50489 2 312 . 1 . 1 28 28 ORN HB3 H 1 1.726 0.002 . 2 . . . . . 28 ORN HB3 . 50489 2 313 . 1 . 1 28 28 ORN HG2 H 1 1.589 0.018 . 2 . . . . . 28 ORN HG2 . 50489 2 314 . 1 . 1 28 28 ORN HG3 H 1 1.589 0.018 . 2 . . . . . 28 ORN HG3 . 50489 2 315 . 1 . 1 28 28 ORN HD2 H 1 2.951 0.004 . 2 . . . . . 28 ORN HD2 . 50489 2 316 . 1 . 1 28 28 ORN HD3 H 1 2.951 0.004 . 2 . . . . . 28 ORN HD3 . 50489 2 317 . 1 . 1 28 28 ORN HE1 H 1 7.547 0.000 . 2 . . . . . 28 ORN QE . 50489 2 318 . 1 . 1 28 28 ORN HE2 H 1 7.547 0.000 . 2 . . . . . 28 ORN QE . 50489 2 319 . 1 . 1 28 28 ORN CA C 13 55.731 0.003 . 1 . . . . . 28 ORN CA . 50489 2 320 . 1 . 1 28 28 ORN CB C 13 30.560 0.013 . 1 . . . . . 28 ORN CB . 50489 2 321 . 1 . 1 28 28 ORN CG C 13 26.034 0.000 . 1 . . . . . 28 ORN CG . 50489 2 322 . 1 . 1 28 28 ORN CD C 13 41.877 0.000 . 1 . . . . . 28 ORN CD . 50489 2 323 . 1 . 1 29 29 TRP H H 1 8.079 0.001 . 1 . . . . . 29 TRP H . 50489 2 324 . 1 . 1 29 29 TRP HA H 1 4.552 0.003 . 1 . . . . . 29 TRP HA . 50489 2 325 . 1 . 1 29 29 TRP HB2 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB2 . 50489 2 326 . 1 . 1 29 29 TRP HB3 H 1 3.265 0.001 . 2 . . . . . 29 TRP HB3 . 50489 2 327 . 1 . 1 29 29 TRP HD1 H 1 7.274 0.002 . 1 . . . . . 29 TRP HD1 . 50489 2 328 . 1 . 1 29 29 TRP HE1 H 1 10.156 0.000 . 1 . . . . . 29 TRP HE1 . 50489 2 329 . 1 . 1 29 29 TRP HE3 H 1 7.649 0.003 . 1 . . . . . 29 TRP HE3 . 50489 2 330 . 1 . 1 29 29 TRP HZ2 H 1 7.466 0.001 . 1 . . . . . 29 TRP HZ2 . 50489 2 331 . 1 . 1 29 29 TRP HZ3 H 1 7.168 0.001 . 1 . . . . . 29 TRP HZ3 . 50489 2 332 . 1 . 1 29 29 TRP HH2 H 1 7.229 0.002 . 1 . . . . . 29 TRP HH2 . 50489 2 333 . 1 . 1 29 29 TRP CA C 13 57.750 0.000 . 1 . . . . . 29 TRP CA . 50489 2 334 . 1 . 1 29 29 TRP CB C 13 29.624 0.000 . 1 . . . . . 29 TRP CB . 50489 2 335 . 1 . 1 29 29 TRP CD1 C 13 127.508 0.000 . 1 . . . . . 29 TRP CD1 . 50489 2 336 . 1 . 1 29 29 TRP CE3 C 13 121.161 0.000 . 1 . . . . . 29 TRP CE3 . 50489 2 337 . 1 . 1 29 29 TRP CZ2 C 13 114.813 0.000 . 1 . . . . . 29 TRP CZ2 . 50489 2 338 . 1 . 1 29 29 TRP CZ3 C 13 122.298 0.000 . 1 . . . . . 29 TRP CZ3 . 50489 2 339 . 1 . 1 29 29 TRP CH2 C 13 124.852 0.000 . 1 . . . . . 29 TRP CH2 . 50489 2 340 . 1 . 1 30 30 ORN H H 1 8.065 0.001 . 1 . . . . . 30 ORN H . 50489 2 341 . 1 . 1 30 30 ORN HA H 1 4.157 0.003 . 1 . . . . . 30 ORN HA . 50489 2 342 . 1 . 1 30 30 ORN HB2 H 1 1.571 0.008 . 2 . . . . . 30 ORN HB2 . 50489 2 343 . 1 . 1 30 30 ORN HB3 H 1 1.754 0.002 . 2 . . . . . 30 ORN HB3 . 50489 2 344 . 1 . 1 30 30 ORN HG2 H 1 1.559 0.002 . 2 . . . . . 30 ORN HG2 . 50489 2 345 . 1 . 1 30 30 ORN HG3 H 1 1.559 0.002 . 2 . . . . . 30 ORN HG3 . 50489 2 346 . 1 . 1 30 30 ORN HD2 H 1 2.921 0.002 . 2 . . . . . 30 ORN HD2 . 50489 2 347 . 1 . 1 30 30 ORN HD3 H 1 2.921 0.002 . 2 . . . . . 30 ORN HD3 . 50489 2 348 . 1 . 1 30 30 ORN CA C 13 55.611 0.025 . 1 . . . . . 30 ORN CA . 50489 2 349 . 1 . 1 30 30 ORN CB C 13 30.723 0.010 . 1 . . . . . 30 ORN CB . 50489 2 350 . 1 . 1 30 30 ORN CG C 13 25.992 0.000 . 1 . . . . . 30 ORN CG . 50489 2 351 . 1 . 1 30 30 ORN CD C 13 41.876 0.000 . 1 . . . . . 30 ORN CD . 50489 2 352 . 1 . 1 31 31 NH2 HN1 H 1 6.815 0.000 . 2 . . . . . 31 NH2 HN1 . 50489 2 353 . 1 . 1 31 31 NH2 HN2 H 1 6.881 0.000 . 2 . . . . . 31 NH2 HN2 . 50489 2 stop_ save_