data_12021 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12021 _Entry.Title ; 1H and 13C Assignments for PPTI (Pseudocerastes Persicus Trypsin Inhibitor) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-19 _Entry.Accession_date 2018-06-25 _Entry.Last_release_date 2018-06-25 _Entry.Original_release_date 2018-06-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _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 Mehriar Amininasab . . . . 12021 2 'Seyede Elnaz' Banijamali . . . . 12021 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12021 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 12021 '1H chemical shifts' 407 12021 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-05-09 . original BMRB . 12021 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12021 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.pone.0214657 _Citation.PubMed_ID 30973886 _Citation.Full_citation . _Citation.Title ; Structural characterization of PPTI, a kunitz-type protein from the venom of Pseudocerastes persicus. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 14 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _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 e0214657 _Citation.Page_last e0214657 _Citation.Year 2019 _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 'Seyede Elnaz' Banijamali SE . . . 12021 1 2 Mehriar Amininasab M . . . 12021 1 3 Davood Zaeifi D . . . 12021 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12021 _Assembly.ID 1 _Assembly.Name PPTI _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PPTI 1 $PPTI A . yes native no no . . . 12021 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 PPTI 1 CYS 7 7 SG . 1 PPTI 1 CYS 57 57 SG . . . . CYS . . . . . CYS . 12021 1 2 disulfide single . 1 PPTI 1 CYS 16 16 SG . 1 PPTI 1 CYS 40 40 SG . . . . CYS . . . . . CYS . 12021 1 3 disulfide single . 1 PPTI 1 CYS 32 32 SG . 1 PPTI 1 CYS 53 53 SG . . . . CYS . . . . . CYS . 12021 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PPTI _Entity.Sf_category entity _Entity.Sf_framecode PPTI _Entity.Entry_ID 12021 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PPTI _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 ; XDRPKFCYLPDDPGVCKAHI PRFYYNPASNKCKEFIYGGC GGNANNFETRAECRHTCVAS RKGGPRRP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7642.7 _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 1 PCA . 12021 1 2 2 ASP . 12021 1 3 3 ARG . 12021 1 4 4 PRO . 12021 1 5 5 LYS . 12021 1 6 6 PHE . 12021 1 7 7 CYS . 12021 1 8 8 TYR . 12021 1 9 9 LEU . 12021 1 10 10 PRO . 12021 1 11 11 ASP . 12021 1 12 12 ASP . 12021 1 13 13 PRO . 12021 1 14 14 GLY . 12021 1 15 15 VAL . 12021 1 16 16 CYS . 12021 1 17 17 LYS . 12021 1 18 18 ALA . 12021 1 19 19 HIS . 12021 1 20 20 ILE . 12021 1 21 21 PRO . 12021 1 22 22 ARG . 12021 1 23 23 PHE . 12021 1 24 24 TYR . 12021 1 25 25 TYR . 12021 1 26 26 ASN . 12021 1 27 27 PRO . 12021 1 28 28 ALA . 12021 1 29 29 SER . 12021 1 30 30 ASN . 12021 1 31 31 LYS . 12021 1 32 32 CYS . 12021 1 33 33 LYS . 12021 1 34 34 GLU . 12021 1 35 35 PHE . 12021 1 36 36 ILE . 12021 1 37 37 TYR . 12021 1 38 38 GLY . 12021 1 39 39 GLY . 12021 1 40 40 CYS . 12021 1 41 41 GLY . 12021 1 42 42 GLY . 12021 1 43 43 ASN . 12021 1 44 44 ALA . 12021 1 45 45 ASN . 12021 1 46 46 ASN . 12021 1 47 47 PHE . 12021 1 48 48 GLU . 12021 1 49 49 THR . 12021 1 50 50 ARG . 12021 1 51 51 ALA . 12021 1 52 52 GLU . 12021 1 53 53 CYS . 12021 1 54 54 ARG . 12021 1 55 55 HIS . 12021 1 56 56 THR . 12021 1 57 57 CYS . 12021 1 58 58 VAL . 12021 1 59 59 ALA . 12021 1 60 60 SER . 12021 1 61 61 ARG . 12021 1 62 62 LYS . 12021 1 63 63 GLY . 12021 1 64 64 GLY . 12021 1 65 65 PRO . 12021 1 66 66 ARG . 12021 1 67 67 ARG . 12021 1 68 68 PRO . 12021 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 . PCA 1 1 12021 1 . ASP 2 2 12021 1 . ARG 3 3 12021 1 . PRO 4 4 12021 1 . LYS 5 5 12021 1 . PHE 6 6 12021 1 . CYS 7 7 12021 1 . TYR 8 8 12021 1 . LEU 9 9 12021 1 . PRO 10 10 12021 1 . ASP 11 11 12021 1 . ASP 12 12 12021 1 . PRO 13 13 12021 1 . GLY 14 14 12021 1 . VAL 15 15 12021 1 . CYS 16 16 12021 1 . LYS 17 17 12021 1 . ALA 18 18 12021 1 . HIS 19 19 12021 1 . ILE 20 20 12021 1 . PRO 21 21 12021 1 . ARG 22 22 12021 1 . PHE 23 23 12021 1 . TYR 24 24 12021 1 . TYR 25 25 12021 1 . ASN 26 26 12021 1 . PRO 27 27 12021 1 . ALA 28 28 12021 1 . SER 29 29 12021 1 . ASN 30 30 12021 1 . LYS 31 31 12021 1 . CYS 32 32 12021 1 . LYS 33 33 12021 1 . GLU 34 34 12021 1 . PHE 35 35 12021 1 . ILE 36 36 12021 1 . TYR 37 37 12021 1 . GLY 38 38 12021 1 . GLY 39 39 12021 1 . CYS 40 40 12021 1 . GLY 41 41 12021 1 . GLY 42 42 12021 1 . ASN 43 43 12021 1 . ALA 44 44 12021 1 . ASN 45 45 12021 1 . ASN 46 46 12021 1 . PHE 47 47 12021 1 . GLU 48 48 12021 1 . THR 49 49 12021 1 . ARG 50 50 12021 1 . ALA 51 51 12021 1 . GLU 52 52 12021 1 . CYS 53 53 12021 1 . ARG 54 54 12021 1 . HIS 55 55 12021 1 . THR 56 56 12021 1 . CYS 57 57 12021 1 . VAL 58 58 12021 1 . ALA 59 59 12021 1 . SER 60 60 12021 1 . ARG 61 61 12021 1 . LYS 62 62 12021 1 . GLY 63 63 12021 1 . GLY 64 64 12021 1 . PRO 65 65 12021 1 . ARG 66 66 12021 1 . ARG 67 67 12021 1 . PRO 68 68 12021 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 12021 _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 $PPTI . 47769 organism . 'Pseudocerastes persicus' 'Pseudocerastes persicus' . . Eukaryota Metazoa Pseudocerastes persicus . . . . . . . . . . . . . 12021 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 12021 _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 $PPTI . 'purified from the natural source' 'Pseudocerastes persicus' . . 47769 Pseudocerastes persicus . . . NA . . NA . . . 12021 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 12021 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _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/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/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 GLU _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 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 12021 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 12021 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 12021 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 12021 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 12021 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 12021 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 12021 PCA 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)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 12021 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 12021 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 12021 PCA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 12021 PCA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 12021 PCA CG CG CG CG . C . . N 0 . . . 1 no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 12021 PCA CD CD CD CD . C . . N 0 . . . 1 no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 12021 PCA OE OE OE OE . O . . N 0 . . . 1 no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 12021 PCA C C C C . C . . N 0 . . . 1 no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 12021 PCA O O O O . O . . N 0 . . . 1 no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 12021 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 12021 PCA H H H HN . H . . N 0 . . . 1 no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 12021 PCA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 12021 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 12021 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 12021 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 12021 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 12021 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 12021 PCA 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 . 12021 PCA 2 . SING N CD no N 2 . 12021 PCA 3 . SING N H no N 3 . 12021 PCA 4 . SING CA CB no N 4 . 12021 PCA 5 . SING CA C no N 5 . 12021 PCA 6 . SING CA HA no N 6 . 12021 PCA 7 . SING CB CG no N 7 . 12021 PCA 8 . SING CB HB2 no N 8 . 12021 PCA 9 . SING CB HB3 no N 9 . 12021 PCA 10 . SING CG CD no N 10 . 12021 PCA 11 . SING CG HG2 no N 11 . 12021 PCA 12 . SING CG HG3 no N 12 . 12021 PCA 13 . DOUB CD OE no N 13 . 12021 PCA 14 . DOUB C O no N 14 . 12021 PCA 15 . SING C OXT no N 15 . 12021 PCA 16 . SING OXT HXT no N 16 . 12021 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12021 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 PPTI 'natural abundance' 1 $assembly 1 $PPTI . protein 2.0 . . mM . . . . 12021 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12021 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12021 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 12021 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.0 . M 12021 1 pH 4.0 . pH 12021 1 pressure 1 . atm 12021 1 temperature 293.0 . K 12021 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 12021 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 12021 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 12021 1 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 12021 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 12021 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 12021 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 12021 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12021 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12021 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12021 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 12021 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 12021 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 12021 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 12021 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 12021 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 12021 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 12021 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 12021 1 4 '2D 1H-15N HSQC' 1 $sample_1 isotropic 12021 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA H H 1 7.865 0.002 2 . . . . . . 1 PGA HN . 12021 1 2 . 1 1 1 1 PCA HA H 1 4.297 0.000 1 . . . . . . 1 PGA HA . 12021 1 3 . 1 1 1 1 PCA HB2 H 1 1.997 0.006 2 . . . . . . 1 PGA QB . 12021 1 4 . 1 1 1 1 PCA HB3 H 1 1.997 0.006 2 . . . . . . 1 PGA QB . 12021 1 5 . 1 1 1 1 PCA HG2 H 1 2.335 0.001 2 . . . . . . 1 PGA HG2 . 12021 1 6 . 1 1 1 1 PCA HG3 H 1 2.458 0.002 2 . . . . . . 1 PGA HG3 . 12021 1 7 . 1 1 2 2 ASP H H 1 8.463 0.001 5 . . . . . . 2 ASP HN . 12021 1 8 . 1 1 2 2 ASP HA H 1 4.577 0.003 2 . . . . . . 2 ASP HA . 12021 1 9 . 1 1 2 2 ASP HB2 H 1 2.502 0.001 2 . . . . . . 2 ASP HB2 . 12021 1 10 . 1 1 2 2 ASP HB3 H 1 2.610 0.001 2 . . . . . . 2 ASP HB3 . 12021 1 11 . 1 1 2 2 ASP CA C 13 54.096 0.003 2 . . . . . . 2 ASP CA . 12021 1 12 . 1 1 3 3 ARG H H 1 8.152 0.001 8 . . . . . . 3 ARG HN . 12021 1 13 . 1 1 3 3 ARG HA H 1 4.476 0.002 3 . . . . . . 3 ARG HA . 12021 1 14 . 1 1 3 3 ARG HB2 H 1 1.602 0.002 5 . . . . . . 3 ARG QB . 12021 1 15 . 1 1 3 3 ARG HB3 H 1 1.602 0.002 5 . . . . . . 3 ARG QB . 12021 1 16 . 1 1 3 3 ARG HG2 H 1 1.494 0.008 4 . . . . . . 3 ARG QG . 12021 1 17 . 1 1 3 3 ARG HG3 H 1 1.494 0.008 4 . . . . . . 3 ARG QG . 12021 1 18 . 1 1 3 3 ARG CA C 13 53.853 0.002 3 . . . . . . 3 ARG CA . 12021 1 19 . 1 1 4 4 PRO HA H 1 4.170 0.003 8 . . . . . . 4 PRO HA . 12021 1 20 . 1 1 4 4 PRO HB2 H 1 1.810 0.006 2 . . . . . . 4 PRO HB2 . 12021 1 21 . 1 1 4 4 PRO HB3 H 1 1.901 0.006 4 . . . . . . 4 PRO HB3 . 12021 1 22 . 1 1 4 4 PRO HD2 H 1 3.543 0.003 4 . . . . . . 4 PRO HD2 . 12021 1 23 . 1 1 4 4 PRO HD3 H 1 3.717 0.004 4 . . . . . . 4 PRO HD3 . 12021 1 24 . 1 1 4 4 PRO HG2 H 1 0.803 0.002 4 . . . . . . 4 PRO HG2 . 12021 1 25 . 1 1 4 4 PRO HG3 H 1 1.601 0.003 3 . . . . . . 4 PRO HG3 . 12021 1 26 . 1 1 4 4 PRO CA C 13 62.911 0.003 8 . . . . . . 4 PRO CA . 12021 1 27 . 1 1 5 5 LYS H H 1 8.607 0.003 8 . . . . . . 5 LYS HN . 12021 1 28 . 1 1 5 5 LYS HA H 1 4.050 0.004 7 . . . . . . 5 LYS HA . 12021 1 29 . 1 1 5 5 LYS HB2 H 1 1.897 0.008 4 . . . . . . 5 LYS QB . 12021 1 30 . 1 1 5 5 LYS HB3 H 1 1.897 0.008 4 . . . . . . 5 LYS QB . 12021 1 31 . 1 1 5 5 LYS HD2 H 1 1.675 0.000 1 . . . . . . 5 LYS QD . 12021 1 32 . 1 1 5 5 LYS HD3 H 1 1.675 0.000 1 . . . . . . 5 LYS QD . 12021 1 33 . 1 1 5 5 LYS HG2 H 1 1.586 0.000 1 . . . . . . 5 LYS QG . 12021 1 34 . 1 1 5 5 LYS HG3 H 1 1.586 0.000 1 . . . . . . 5 LYS QG . 12021 1 35 . 1 1 5 5 LYS CA C 13 59.173 0.004 7 . . . . . . 5 LYS CA . 12021 1 36 . 1 1 6 6 PHE H H 1 7.302 0.002 3 . . . . . . 6 PHE HN . 12021 1 37 . 1 1 6 6 PHE HA H 1 4.508 0.003 4 . . . . . . 6 PHE HA . 12021 1 38 . 1 1 6 6 PHE HB2 H 1 3.086 0.005 5 . . . . . . 6 PHE HB2 . 12021 1 39 . 1 1 6 6 PHE HB3 H 1 3.210 0.007 4 . . . . . . 6 PHE HB3 . 12021 1 40 . 1 1 6 6 PHE HD1 H 1 6.945 0.008 15 . . . . . . 6 PHE QD . 12021 1 41 . 1 1 6 6 PHE HD2 H 1 6.945 0.008 15 . . . . . . 6 PHE QD . 12021 1 42 . 1 1 6 6 PHE HE1 H 1 7.335 0.002 6 . . . . . . 6 PHE QE . 12021 1 43 . 1 1 6 6 PHE HE2 H 1 7.335 0.002 6 . . . . . . 6 PHE QE . 12021 1 44 . 1 1 6 6 PHE HZ H 1 7.336 0.001 2 . . . . . . 6 PHE HZ . 12021 1 45 . 1 1 6 6 PHE CA C 13 62.397 0.003 4 . . . . . . 6 PHE CA . 12021 1 46 . 1 1 7 7 CYS H H 1 7.353 0.004 8 . . . . . . 7 CYS HN . 12021 1 47 . 1 1 7 7 CYS HA H 1 4.147 0.002 2 . . . . . . 7 CYS HA . 12021 1 48 . 1 1 7 7 CYS HB2 H 1 2.275 0.000 1 . . . . . . 7 CYS HB2 . 12021 1 49 . 1 1 7 7 CYS HB3 H 1 2.457 0.005 2 . . . . . . 7 CYS HB3 . 12021 1 50 . 1 1 7 7 CYS CA C 13 58.150 0.002 2 . . . . . . 7 CYS CA . 12021 1 51 . 1 1 8 8 TYR H H 1 7.296 0.002 7 . . . . . . 8 TYR HN . 12021 1 52 . 1 1 8 8 TYR HA H 1 4.425 0.005 6 . . . . . . 8 TYR HA . 12021 1 53 . 1 1 8 8 TYR HB2 H 1 2.765 0.009 3 . . . . . . 8 TYR HB2 . 12021 1 54 . 1 1 8 8 TYR HB3 H 1 3.398 0.004 4 . . . . . . 8 TYR HB3 . 12021 1 55 . 1 1 8 8 TYR HD1 H 1 7.228 0.004 8 . . . . . . 8 TYR QD . 12021 1 56 . 1 1 8 8 TYR HD2 H 1 7.228 0.004 8 . . . . . . 8 TYR QD . 12021 1 57 . 1 1 8 8 TYR HE1 H 1 6.767 0.004 9 . . . . . . 8 TYR QE . 12021 1 58 . 1 1 8 8 TYR HE2 H 1 6.767 0.004 9 . . . . . . 8 TYR QE . 12021 1 59 . 1 1 8 8 TYR CA C 13 58.002 0.005 6 . . . . . . 8 TYR CA . 12021 1 60 . 1 1 9 9 LEU H H 1 7.587 0.003 14 . . . . . . 9 LEU HN . 12021 1 61 . 1 1 9 9 LEU HA H 1 4.545 0.002 3 . . . . . . 9 LEU HA . 12021 1 62 . 1 1 9 9 LEU HB2 H 1 1.931 0.000 2 . . . . . . 9 LEU HB2 . 12021 1 63 . 1 1 9 9 LEU HB3 H 1 1.972 0.003 4 . . . . . . 9 LEU HB3 . 12021 1 64 . 1 1 9 9 LEU HD11 H 1 1.089 0.002 10 . . . . . . 9 LEU QD1 . 12021 1 65 . 1 1 9 9 LEU HD12 H 1 1.089 0.002 10 . . . . . . 9 LEU QD1 . 12021 1 66 . 1 1 9 9 LEU HD13 H 1 1.089 0.002 10 . . . . . . 9 LEU QD1 . 12021 1 67 . 1 1 9 9 LEU HD21 H 1 0.993 0.003 6 . . . . . . 9 LEU QD2 . 12021 1 68 . 1 1 9 9 LEU HD22 H 1 0.993 0.003 6 . . . . . . 9 LEU QD2 . 12021 1 69 . 1 1 9 9 LEU HD23 H 1 0.993 0.003 6 . . . . . . 9 LEU QD2 . 12021 1 70 . 1 1 9 9 LEU HG H 1 1.572 0.001 3 . . . . . . 9 LEU HG . 12021 1 71 . 1 1 9 9 LEU CA C 13 52.250 0.002 3 . . . . . . 9 LEU CA . 12021 1 72 . 1 1 10 10 PRO HA H 1 3.571 0.005 2 . . . . . . 10 PRO HA . 12021 1 73 . 1 1 10 10 PRO HB2 H 1 1.776 0.000 1 . . . . . . 10 PRO QB . 12021 1 74 . 1 1 10 10 PRO HB3 H 1 1.776 0.000 1 . . . . . . 10 PRO QB . 12021 1 75 . 1 1 10 10 PRO HD2 H 1 3.579 0.001 3 . . . . . . 10 PRO HD2 . 12021 1 76 . 1 1 10 10 PRO HD3 H 1 3.806 0.001 4 . . . . . . 10 PRO HD3 . 12021 1 77 . 1 1 10 10 PRO HG2 H 1 2.239 0.000 1 . . . . . . 10 PRO QG . 12021 1 78 . 1 1 10 10 PRO HG3 H 1 2.239 0.000 1 . . . . . . 10 PRO QG . 12021 1 79 . 1 1 10 10 PRO CA C 13 63.428 0.005 2 . . . . . . 10 PRO CA . 12021 1 80 . 1 1 11 11 ASP H H 1 8.146 0.001 9 . . . . . . 11 ASP HN . 12021 1 81 . 1 1 11 11 ASP HA H 1 3.673 0.002 4 . . . . . . 11 ASP HA . 12021 1 82 . 1 1 11 11 ASP HB2 H 1 0.332 0.002 5 . . . . . . 11 ASP HB2 . 12021 1 83 . 1 1 11 11 ASP HB3 H 1 0.097 0.002 5 . . . . . . 11 ASP HB3 . 12021 1 84 . 1 1 11 11 ASP CA C 13 52.930 0.002 4 . . . . . . 11 ASP CA . 12021 1 85 . 1 1 12 12 ASP H H 1 7.396 0.005 11 . . . . . . 12 ASP HN . 12021 1 86 . 1 1 12 12 ASP HA H 1 5.125 0.002 5 . . . . . . 12 ASP HA . 12021 1 87 . 1 1 12 12 ASP HB2 H 1 2.267 0.001 4 . . . . . . 12 ASP HB2 . 12021 1 88 . 1 1 12 12 ASP HB3 H 1 2.614 0.005 5 . . . . . . 12 ASP HB3 . 12021 1 89 . 1 1 12 12 ASP CA C 13 49.604 0.002 5 . . . . . . 12 ASP CA . 12021 1 90 . 1 1 13 13 PRO HA H 1 4.490 0.004 7 . . . . . . 13 PRO HA . 12021 1 91 . 1 1 13 13 PRO HB2 H 1 2.895 0.004 6 . . . . . . 13 PRO QB . 12021 1 92 . 1 1 13 13 PRO HB3 H 1 2.895 0.004 6 . . . . . . 13 PRO QB . 12021 1 93 . 1 1 13 13 PRO HD2 H 1 3.774 0.004 5 . . . . . . 13 PRO HD2 . 12021 1 94 . 1 1 13 13 PRO HD3 H 1 3.989 0.003 3 . . . . . . 13 PRO HD3 . 12021 1 95 . 1 1 13 13 PRO HG2 H 1 2.180 0.000 1 . . . . . . 13 PRO HG2 . 12021 1 96 . 1 1 13 13 PRO HG3 H 1 2.233 0.000 1 . . . . . . 13 PRO HG3 . 12021 1 97 . 1 1 13 13 PRO CA C 13 62.990 0.004 7 . . . . . . 13 PRO CA . 12021 1 98 . 1 1 14 14 GLY H H 1 8.447 0.001 5 . . . . . . 14 GLY HN . 12021 1 99 . 1 1 14 14 GLY HA2 H 1 4.059 0.001 2 . . . . . . 14 GLY HA2 . 12021 1 100 . 1 1 14 14 GLY HA3 H 1 4.188 0.004 4 . . . . . . 14 GLY HA3 . 12021 1 101 . 1 1 14 14 GLY CA C 13 44.892 0.001 2 . . . . . . 14 GLY CA . 12021 1 102 . 1 1 15 15 VAL H H 1 7.975 0.001 7 . . . . . . 15 VAL HN . 12021 1 103 . 1 1 15 15 VAL HA H 1 4.455 0.000 1 . . . . . . 15 VAL HA . 12021 1 104 . 1 1 15 15 VAL HB H 1 2.389 0.000 1 . . . . . . 15 VAL HB . 12021 1 105 . 1 1 15 15 VAL HG11 H 1 0.906 0.001 2 . . . . . . 15 VAL QG1 . 12021 1 106 . 1 1 15 15 VAL HG12 H 1 0.906 0.001 2 . . . . . . 15 VAL QG1 . 12021 1 107 . 1 1 15 15 VAL HG13 H 1 0.906 0.001 2 . . . . . . 15 VAL QG1 . 12021 1 108 . 1 1 15 15 VAL HG21 H 1 0.830 0.000 2 . . . . . . 15 VAL QG2 . 12021 1 109 . 1 1 15 15 VAL HG22 H 1 0.830 0.000 2 . . . . . . 15 VAL QG2 . 12021 1 110 . 1 1 15 15 VAL HG23 H 1 0.830 0.000 2 . . . . . . 15 VAL QG2 . 12021 1 111 . 1 1 15 15 VAL CA C 13 63.550 0.000 1 . . . . . . 15 VAL CA . 12021 1 112 . 1 1 16 16 CYS H H 1 9.147 0.003 11 . . . . . . 16 CYS HN . 12021 1 113 . 1 1 16 16 CYS HA H 1 4.553 0.002 2 . . . . . . 16 CYS HA . 12021 1 114 . 1 1 16 16 CYS HB2 H 1 2.792 0.001 2 . . . . . . 16 CYS HB2 . 12021 1 115 . 1 1 16 16 CYS HB3 H 1 3.284 0.004 4 . . . . . . 16 CYS HB3 . 12021 1 116 . 1 1 16 16 CYS CA C 13 53.931 0.002 2 . . . . . . 16 CYS CA . 12021 1 117 . 1 1 17 17 LYS H H 1 8.050 0.002 8 . . . . . . 17 LYS HN . 12021 1 118 . 1 1 17 17 LYS HA H 1 4.494 0.001 2 . . . . . . 17 LYS HA . 12021 1 119 . 1 1 17 17 LYS HB2 H 1 2.075 0.005 6 . . . . . . 17 LYS QB . 12021 1 120 . 1 1 17 17 LYS HB3 H 1 2.075 0.005 6 . . . . . . 17 LYS QB . 12021 1 121 . 1 1 17 17 LYS HD2 H 1 1.498 0.001 2 . . . . . . 17 LYS QD . 12021 1 122 . 1 1 17 17 LYS HD3 H 1 1.498 0.001 2 . . . . . . 17 LYS QD . 12021 1 123 . 1 1 17 17 LYS HG2 H 1 1.346 0.000 1 . . . . . . 17 LYS HG2 . 12021 1 124 . 1 1 17 17 LYS HG3 H 1 1.213 0.000 1 . . . . . . 17 LYS HG3 . 12021 1 125 . 1 1 17 17 LYS CA C 13 58.328 0.001 2 . . . . . . 17 LYS CA . 12021 1 126 . 1 1 18 18 ALA H H 1 8.109 0.003 7 . . . . . . 18 ALA HN . 12021 1 127 . 1 1 18 18 ALA HA H 1 4.240 0.001 2 . . . . . . 18 ALA HA . 12021 1 128 . 1 1 18 18 ALA HB1 H 1 1.151 0.003 5 . . . . . . 18 ALA QB . 12021 1 129 . 1 1 18 18 ALA HB2 H 1 1.151 0.003 5 . . . . . . 18 ALA QB . 12021 1 130 . 1 1 18 18 ALA HB3 H 1 1.151 0.003 5 . . . . . . 18 ALA QB . 12021 1 131 . 1 1 18 18 ALA CA C 13 51.827 0.001 2 . . . . . . 18 ALA CA . 12021 1 132 . 1 1 19 19 HIS H H 1 8.549 0.007 10 . . . . . . 19 HIS HN . 12021 1 133 . 1 1 19 19 HIS HA H 1 4.440 0.004 4 . . . . . . 19 HIS HA . 12021 1 134 . 1 1 19 19 HIS HB2 H 1 2.897 0.006 4 . . . . . . 19 HIS HB2 . 12021 1 135 . 1 1 19 19 HIS HB3 H 1 3.138 0.006 3 . . . . . . 19 HIS HB3 . 12021 1 136 . 1 1 19 19 HIS HD2 H 1 7.112 0.001 7 . . . . . . 19 HIS HD2 . 12021 1 137 . 1 1 19 19 HIS HE1 H 1 8.488 0.001 5 . . . . . . 19 HIS HE1 . 12021 1 138 . 1 1 19 19 HIS CA C 13 57.781 0.004 4 . . . . . . 19 HIS CA . 12021 1 139 . 1 1 20 20 ILE H H 1 8.226 0.001 12 . . . . . . 20 ILE HN . 12021 1 140 . 1 1 20 20 ILE HA H 1 4.508 0.000 2 . . . . . . 20 ILE HA . 12021 1 141 . 1 1 20 20 ILE HB H 1 1.871 0.005 5 . . . . . . 20 ILE HB . 12021 1 142 . 1 1 20 20 ILE HD11 H 1 0.629 0.005 7 . . . . . . 20 ILE QD1 . 12021 1 143 . 1 1 20 20 ILE HD12 H 1 0.629 0.005 7 . . . . . . 20 ILE QD1 . 12021 1 144 . 1 1 20 20 ILE HD13 H 1 0.629 0.005 7 . . . . . . 20 ILE QD1 . 12021 1 145 . 1 1 20 20 ILE HG12 H 1 1.310 0.008 6 . . . . . . 20 ILE QG1 . 12021 1 146 . 1 1 20 20 ILE HG13 H 1 1.310 0.008 6 . . . . . . 20 ILE QG1 . 12021 1 147 . 1 1 20 20 ILE HG21 H 1 0.884 0.005 9 . . . . . . 20 ILE QG2 . 12021 1 148 . 1 1 20 20 ILE HG22 H 1 0.884 0.005 9 . . . . . . 20 ILE QG2 . 12021 1 149 . 1 1 20 20 ILE HG23 H 1 0.884 0.005 9 . . . . . . 20 ILE QG2 . 12021 1 150 . 1 1 20 20 ILE CA C 13 60.425 0.000 2 . . . . . . 20 ILE CA . 12021 1 151 . 1 1 21 21 PRO HA H 1 4.434 0.000 2 . . . . . . 21 PRO HA . 12021 1 152 . 1 1 21 21 PRO HB2 H 1 2.184 0.000 1 . . . . . . 21 PRO QB . 12021 1 153 . 1 1 21 21 PRO HB3 H 1 2.184 0.000 1 . . . . . . 21 PRO QB . 12021 1 154 . 1 1 21 21 PRO HD2 H 1 3.916 0.005 4 . . . . . . 21 PRO QD . 12021 1 155 . 1 1 21 21 PRO HD3 H 1 3.916 0.005 4 . . . . . . 21 PRO QD . 12021 1 156 . 1 1 21 21 PRO HG2 H 1 1.775 0.006 2 . . . . . . 21 PRO QG . 12021 1 157 . 1 1 21 21 PRO HG3 H 1 1.775 0.006 2 . . . . . . 21 PRO QG . 12021 1 158 . 1 1 21 21 PRO CA C 13 62.247 0.000 2 . . . . . . 21 PRO CA . 12021 1 159 . 1 1 22 22 ARG H H 1 8.565 0.005 9 . . . . . . 22 ARG HN . 12021 1 160 . 1 1 22 22 ARG HA H 1 4.530 0.002 4 . . . . . . 22 ARG HA . 12021 1 161 . 1 1 22 22 ARG HB2 H 1 1.634 0.005 4 . . . . . . 22 ARG QB . 12021 1 162 . 1 1 22 22 ARG HB3 H 1 1.634 0.005 4 . . . . . . 22 ARG QB . 12021 1 163 . 1 1 22 22 ARG HG2 H 1 0.624 0.005 6 . . . . . . 22 ARG QG . 12021 1 164 . 1 1 22 22 ARG HG3 H 1 0.624 0.005 6 . . . . . . 22 ARG QG . 12021 1 165 . 1 1 22 22 ARG CA C 13 54.331 0.002 4 . . . . . . 22 ARG CA . 12021 1 166 . 1 1 23 23 PHE H H 1 9.114 0.002 9 . . . . . . 23 PHE HN . 12021 1 167 . 1 1 23 23 PHE HA H 1 5.771 0.002 8 . . . . . . 23 PHE HA . 12021 1 168 . 1 1 23 23 PHE HB2 H 1 2.746 0.002 3 . . . . . . 23 PHE HB2 . 12021 1 169 . 1 1 23 23 PHE HB3 H 1 2.639 0.004 3 . . . . . . 23 PHE HB3 . 12021 1 170 . 1 1 23 23 PHE HD1 H 1 6.755 0.002 23 . . . . . . 23 PHE QD . 12021 1 171 . 1 1 23 23 PHE HD2 H 1 6.755 0.002 23 . . . . . . 23 PHE QD . 12021 1 172 . 1 1 23 23 PHE HE1 H 1 7.323 0.003 9 . . . . . . 23 PHE QE . 12021 1 173 . 1 1 23 23 PHE HE2 H 1 7.323 0.003 9 . . . . . . 23 PHE QE . 12021 1 174 . 1 1 23 23 PHE HZ H 1 7.321 0.000 1 . . . . . . 23 PHE HZ . 12021 1 175 . 1 1 23 23 PHE CA C 13 57.200 0.002 8 . . . . . . 23 PHE CA . 12021 1 176 . 1 1 24 24 TYR H H 1 9.644 0.002 14 . . . . . . 24 TYR HN . 12021 1 177 . 1 1 24 24 TYR HA H 1 5.173 0.003 8 . . . . . . 24 TYR HA . 12021 1 178 . 1 1 24 24 TYR HB2 H 1 2.751 0.004 3 . . . . . . 24 TYR HB2 . 12021 1 179 . 1 1 24 24 TYR HB3 H 1 2.667 0.000 1 . . . . . . 24 TYR HB3 . 12021 1 180 . 1 1 24 24 TYR HD1 H 1 6.952 0.005 12 . . . . . . 24 TYR QD . 12021 1 181 . 1 1 24 24 TYR HD2 H 1 6.952 0.005 12 . . . . . . 24 TYR QD . 12021 1 182 . 1 1 24 24 TYR HE1 H 1 6.576 0.003 16 . . . . . . 24 TYR QE . 12021 1 183 . 1 1 24 24 TYR HE2 H 1 6.576 0.003 16 . . . . . . 24 TYR QE . 12021 1 184 . 1 1 24 24 TYR CA C 13 55.215 0.003 8 . . . . . . 24 TYR CA . 12021 1 185 . 1 1 25 25 TYR H H 1 10.497 0.002 11 . . . . . . 25 TYR HN . 12021 1 186 . 1 1 25 25 TYR HA H 1 4.329 0.002 4 . . . . . . 25 TYR HA . 12021 1 187 . 1 1 25 25 TYR HB2 H 1 3.337 0.002 3 . . . . . . 25 TYR HB2 . 12021 1 188 . 1 1 25 25 TYR HB3 H 1 2.651 0.004 4 . . . . . . 25 TYR HB3 . 12021 1 189 . 1 1 25 25 TYR HE1 H 1 6.762 0.000 1 . . . . . . 25 TYR QE . 12021 1 190 . 1 1 25 25 TYR HE2 H 1 6.762 0.000 1 . . . . . . 25 TYR QE . 12021 1 191 . 1 1 25 25 TYR CA C 13 59.416 0.002 4 . . . . . . 25 TYR CA . 12021 1 192 . 1 1 26 26 ASN H H 1 7.842 0.006 8 . . . . . . 26 ASN HN . 12021 1 193 . 1 1 26 26 ASN HA H 1 4.904 0.003 5 . . . . . . 26 ASN HA . 12021 1 194 . 1 1 26 26 ASN HB2 H 1 1.941 0.002 3 . . . . . . 26 ASN HB2 . 12021 1 195 . 1 1 26 26 ASN HB3 H 1 2.825 0.002 3 . . . . . . 26 ASN HB3 . 12021 1 196 . 1 1 26 26 ASN CA C 13 49.451 0.003 5 . . . . . . 26 ASN CA . 12021 1 197 . 1 1 27 27 PRO HA H 1 3.827 0.001 3 . . . . . . 27 PRO HA . 12021 1 198 . 1 1 27 27 PRO HB2 H 1 2.173 0.004 5 . . . . . . 27 PRO QB . 12021 1 199 . 1 1 27 27 PRO HB3 H 1 2.173 0.004 5 . . . . . . 27 PRO QB . 12021 1 200 . 1 1 27 27 PRO HD2 H 1 4.048 0.000 1 . . . . . . 27 PRO HD2 . 12021 1 201 . 1 1 27 27 PRO HD3 H 1 3.904 0.001 2 . . . . . . 27 PRO HD3 . 12021 1 202 . 1 1 27 27 PRO HG2 H 1 2.304 0.002 5 . . . . . . 27 PRO QG . 12021 1 203 . 1 1 27 27 PRO HG3 H 1 2.304 0.002 5 . . . . . . 27 PRO QG . 12021 1 204 . 1 1 27 27 PRO CA C 13 64.608 0.001 3 . . . . . . 27 PRO CA . 12021 1 205 . 1 1 28 28 ALA H H 1 7.840 0.000 8 . . . . . . 28 ALA HN . 12021 1 206 . 1 1 28 28 ALA HA H 1 4.075 0.001 2 . . . . . . 28 ALA HA . 12021 1 207 . 1 1 28 28 ALA HB1 H 1 1.400 0.001 3 . . . . . . 28 ALA QB . 12021 1 208 . 1 1 28 28 ALA HB2 H 1 1.400 0.001 3 . . . . . . 28 ALA QB . 12021 1 209 . 1 1 28 28 ALA HB3 H 1 1.400 0.001 3 . . . . . . 28 ALA QB . 12021 1 210 . 1 1 28 28 ALA CA C 13 54.888 0.001 2 . . . . . . 28 ALA CA . 12021 1 211 . 1 1 29 29 SER H H 1 7.254 0.004 8 . . . . . . 29 SER HN . 12021 1 212 . 1 1 29 29 SER HA H 1 4.450 0.001 2 . . . . . . 29 SER HA . 12021 1 213 . 1 1 29 29 SER HB2 H 1 3.736 0.001 2 . . . . . . 29 SER HB2 . 12021 1 214 . 1 1 29 29 SER HB3 H 1 3.649 0.000 2 . . . . . . 29 SER HB3 . 12021 1 215 . 1 1 29 29 SER CA C 13 61.851 0.001 2 . . . . . . 29 SER CA . 12021 1 216 . 1 1 30 30 ASN H H 1 7.999 0.003 7 . . . . . . 30 ASN HN . 12021 1 217 . 1 1 30 30 ASN HA H 1 4.059 0.003 4 . . . . . . 30 ASN HA . 12021 1 218 . 1 1 30 30 ASN HB2 H 1 3.331 0.002 3 . . . . . . 30 ASN HB2 . 12021 1 219 . 1 1 30 30 ASN HB3 H 1 2.508 0.002 3 . . . . . . 30 ASN HB3 . 12021 1 220 . 1 1 30 30 ASN HD21 H 1 7.715 0.001 5 . . . . . . 30 ASN HD21 . 12021 1 221 . 1 1 30 30 ASN HD22 H 1 7.164 0.001 4 . . . . . . 30 ASN HD22 . 12021 1 222 . 1 1 30 30 ASN CA C 13 53.789 0.003 4 . . . . . . 30 ASN CA . 12021 1 223 . 1 1 31 31 LYS H H 1 7.050 0.003 12 . . . . . . 31 LYS HN . 12021 1 224 . 1 1 31 31 LYS HA H 1 4.518 0.004 3 . . . . . . 31 LYS HA . 12021 1 225 . 1 1 31 31 LYS HB2 H 1 1.615 0.002 2 . . . . . . 31 LYS QB . 12021 1 226 . 1 1 31 31 LYS HB3 H 1 1.615 0.002 2 . . . . . . 31 LYS QB . 12021 1 227 . 1 1 31 31 LYS HD2 H 1 1.411 0.000 2 . . . . . . 31 LYS QD . 12021 1 228 . 1 1 31 31 LYS HD3 H 1 1.411 0.000 2 . . . . . . 31 LYS QD . 12021 1 229 . 1 1 31 31 LYS HG2 H 1 1.273 0.000 1 . . . . . . 31 LYS QG . 12021 1 230 . 1 1 31 31 LYS HG3 H 1 1.273 0.000 1 . . . . . . 31 LYS QG . 12021 1 231 . 1 1 31 31 LYS CA C 13 55.810 0.004 3 . . . . . . 31 LYS CA . 12021 1 232 . 1 1 32 32 CYS H H 1 8.762 0.002 8 . . . . . . 32 CYS HN . 12021 1 233 . 1 1 32 32 CYS HA H 1 5.443 0.003 6 . . . . . . 32 CYS HA . 12021 1 234 . 1 1 32 32 CYS HB2 H 1 2.440 0.003 4 . . . . . . 32 CYS HB2 . 12021 1 235 . 1 1 32 32 CYS HB3 H 1 3.351 0.004 3 . . . . . . 32 CYS HB3 . 12021 1 236 . 1 1 32 32 CYS CA C 13 57.999 0.003 6 . . . . . . 32 CYS CA . 12021 1 237 . 1 1 33 33 LYS H H 1 9.162 0.004 17 . . . . . . 33 LYS HN . 12021 1 238 . 1 1 33 33 LYS HA H 1 4.613 0.004 4 . . . . . . 33 LYS HA . 12021 1 239 . 1 1 33 33 LYS HB2 H 1 1.810 0.003 3 . . . . . . 33 LYS QB . 12021 1 240 . 1 1 33 33 LYS HB3 H 1 1.810 0.003 3 . . . . . . 33 LYS QB . 12021 1 241 . 1 1 33 33 LYS HD2 H 1 1.554 0.001 2 . . . . . . 33 LYS QD . 12021 1 242 . 1 1 33 33 LYS HD3 H 1 1.554 0.001 2 . . . . . . 33 LYS QD . 12021 1 243 . 1 1 33 33 LYS HG2 H 1 1.203 0.005 6 . . . . . . 33 LYS QG . 12021 1 244 . 1 1 33 33 LYS HG3 H 1 1.203 0.005 6 . . . . . . 33 LYS QG . 12021 1 245 . 1 1 33 33 LYS CA C 13 54.654 0.004 4 . . . . . . 33 LYS CA . 12021 1 246 . 1 1 34 34 GLU H H 1 8.719 0.002 9 . . . . . . 34 GLU HN . 12021 1 247 . 1 1 34 34 GLU HA H 1 4.554 0.005 5 . . . . . . 34 GLU HA . 12021 1 248 . 1 1 34 34 GLU HB2 H 1 1.822 0.002 5 . . . . . . 34 GLU QB . 12021 1 249 . 1 1 34 34 GLU HB3 H 1 1.822 0.002 5 . . . . . . 34 GLU QB . 12021 1 250 . 1 1 34 34 GLU HG2 H 1 1.946 0.003 2 . . . . . . 34 GLU QG . 12021 1 251 . 1 1 34 34 GLU HG3 H 1 1.946 0.003 2 . . . . . . 34 GLU QG . 12021 1 252 . 1 1 34 34 GLU CA C 13 53.450 0.005 5 . . . . . . 34 GLU CA . 12021 1 253 . 1 1 35 35 PHE H H 1 9.338 0.004 14 . . . . . . 35 PHE HN . 12021 1 254 . 1 1 35 35 PHE HA H 1 4.842 0.000 2 . . . . . . 35 PHE HA . 12021 1 255 . 1 1 35 35 PHE HB2 H 1 3.076 0.003 4 . . . . . . 35 PHE HB2 . 12021 1 256 . 1 1 35 35 PHE HB3 H 1 2.955 0.006 3 . . . . . . 35 PHE HB3 . 12021 1 257 . 1 1 35 35 PHE HD1 H 1 6.973 0.002 12 . . . . . . 35 PHE QD . 12021 1 258 . 1 1 35 35 PHE HD2 H 1 6.973 0.002 12 . . . . . . 35 PHE QD . 12021 1 259 . 1 1 35 35 PHE HE1 H 1 6.972 0.003 13 . . . . . . 35 PHE QE . 12021 1 260 . 1 1 35 35 PHE HE2 H 1 6.972 0.003 13 . . . . . . 35 PHE QE . 12021 1 261 . 1 1 35 35 PHE HZ H 1 6.809 0.003 8 . . . . . . 35 PHE HZ . 12021 1 262 . 1 1 35 35 PHE CA C 13 55.381 0.000 2 . . . . . . 35 PHE CA . 12021 1 263 . 1 1 36 36 ILE H H 1 8.321 0.002 7 . . . . . . 36 ILE HN . 12021 1 264 . 1 1 36 36 ILE HA H 1 3.913 0.002 5 . . . . . . 36 ILE HA . 12021 1 265 . 1 1 36 36 ILE HB H 1 1.867 0.001 3 . . . . . . 36 ILE HB . 12021 1 266 . 1 1 36 36 ILE HD11 H 1 0.334 0.004 8 . . . . . . 36 ILE QD1 . 12021 1 267 . 1 1 36 36 ILE HD12 H 1 0.334 0.004 8 . . . . . . 36 ILE QD1 . 12021 1 268 . 1 1 36 36 ILE HD13 H 1 0.334 0.004 8 . . . . . . 36 ILE QD1 . 12021 1 269 . 1 1 36 36 ILE HG12 H 1 1.154 0.007 4 . . . . . . 36 ILE HG12 . 12021 1 270 . 1 1 36 36 ILE HG13 H 1 1.260 0.003 2 . . . . . . 36 ILE HG13 . 12021 1 271 . 1 1 36 36 ILE HG21 H 1 0.371 0.003 10 . . . . . . 36 ILE QG2 . 12021 1 272 . 1 1 36 36 ILE HG22 H 1 0.371 0.003 10 . . . . . . 36 ILE QG2 . 12021 1 273 . 1 1 36 36 ILE HG23 H 1 0.371 0.003 10 . . . . . . 36 ILE QG2 . 12021 1 274 . 1 1 36 36 ILE CA C 13 58.161 0.002 5 . . . . . . 36 ILE CA . 12021 1 275 . 1 1 37 37 TYR H H 1 8.749 0.004 16 . . . . . . 37 TYR HN . 12021 1 276 . 1 1 37 37 TYR HA H 1 4.581 0.004 5 . . . . . . 37 TYR HA . 12021 1 277 . 1 1 37 37 TYR HB2 H 1 2.231 0.002 7 . . . . . . 37 TYR HB2 . 12021 1 278 . 1 1 37 37 TYR HB3 H 1 2.706 0.003 9 . . . . . . 37 TYR HB3 . 12021 1 279 . 1 1 37 37 TYR HD1 H 1 7.454 0.002 10 . . . . . . 37 TYR HD1 . 12021 1 280 . 1 1 37 37 TYR HD2 H 1 6.602 0.003 13 . . . . . . 37 TYR HD2 . 12021 1 281 . 1 1 37 37 TYR HE1 H 1 6.564 0.004 7 . . . . . . 37 TYR HE1 . 12021 1 282 . 1 1 37 37 TYR HE2 H 1 6.703 0.001 10 . . . . . . 37 TYR HE2 . 12021 1 283 . 1 1 37 37 TYR CA C 13 55.810 0.004 5 . . . . . . 37 TYR CA . 12021 1 284 . 1 1 38 38 GLY H H 1 8.466 0.003 7 . . . . . . 38 GLY HN . 12021 1 285 . 1 1 38 38 GLY HA2 H 1 3.295 0.003 2 . . . . . . 38 GLY HA2 . 12021 1 286 . 1 1 38 38 GLY HA3 H 1 4.178 0.009 3 . . . . . . 38 GLY HA3 . 12021 1 287 . 1 1 38 38 GLY CA C 13 45.620 0.003 2 . . . . . . 38 GLY CA . 12021 1 288 . 1 1 39 39 GLY HA2 H 1 2.983 0.008 5 . . . . . . 39 GLY HA2 . 12021 1 289 . 1 1 39 39 GLY HA3 H 1 4.140 0.013 6 . . . . . . 39 GLY HA3 . 12021 1 290 . 1 1 39 39 GLY CA C 13 45.440 0.008 5 . . . . . . 39 GLY CA . 12021 1 291 . 1 1 40 40 CYS H H 1 7.744 0.002 9 . . . . . . 40 CYS HN . 12021 1 292 . 1 1 40 40 CYS HA H 1 4.977 0.000 3 . . . . . . 40 CYS HA . 12021 1 293 . 1 1 40 40 CYS HB2 H 1 2.804 0.000 1 . . . . . . 40 CYS QB . 12021 1 294 . 1 1 40 40 CYS HB3 H 1 2.804 0.000 1 . . . . . . 40 CYS QB . 12021 1 295 . 1 1 40 40 CYS CA C 13 54.112 0.000 3 . . . . . . 40 CYS CA . 12021 1 296 . 1 1 41 41 GLY H H 1 9.184 0.001 4 . . . . . . 41 GLY HN . 12021 1 297 . 1 1 41 41 GLY HA2 H 1 3.815 0.007 2 . . . . . . 41 GLY HA2 . 12021 1 298 . 1 1 41 41 GLY HA3 H 1 3.986 0.004 4 . . . . . . 41 GLY HA3 . 12021 1 299 . 1 1 41 41 GLY CA C 13 45.820 0.007 2 . . . . . . 41 GLY CA . 12021 1 300 . 1 1 42 42 GLY H H 1 9.287 0.002 4 . . . . . . 42 GLY HN . 12021 1 301 . 1 1 42 42 GLY HA2 H 1 3.788 0.003 4 . . . . . . 42 GLY HA2 . 12021 1 302 . 1 1 42 42 GLY HA3 H 1 4.482 0.000 1 . . . . . . 42 GLY HA3 . 12021 1 303 . 1 1 42 42 GLY CA C 13 43.770 0.003 4 . . . . . . 42 GLY CA . 12021 1 304 . 1 1 43 43 ASN H H 1 9.274 0.003 6 . . . . . . 43 ASN HN . 12021 1 305 . 1 1 43 43 ASN HA H 1 4.811 0.004 2 . . . . . . 43 ASN HA . 12021 1 306 . 1 1 43 43 ASN HB2 H 1 2.870 0.006 4 . . . . . . 43 ASN HB2 . 12021 1 307 . 1 1 43 43 ASN HB3 H 1 3.036 0.006 6 . . . . . . 43 ASN HB3 . 12021 1 308 . 1 1 43 43 ASN HD21 H 1 8.279 0.003 9 . . . . . . 43 ASN HD21 . 12021 1 309 . 1 1 43 43 ASN HD22 H 1 8.072 0.002 10 . . . . . . 43 ASN HD22 . 12021 1 310 . 1 1 43 43 ASN CA C 13 51.611 0.004 2 . . . . . . 43 ASN CA . 12021 1 311 . 1 1 44 44 ALA H H 1 7.934 0.002 11 . . . . . . 44 ALA HN . 12021 1 312 . 1 1 44 44 ALA HA H 1 3.883 0.008 4 . . . . . . 44 ALA HA . 12021 1 313 . 1 1 44 44 ALA HB1 H 1 0.576 0.001 8 . . . . . . 44 ALA QB . 12021 1 314 . 1 1 44 44 ALA HB2 H 1 0.576 0.001 8 . . . . . . 44 ALA QB . 12021 1 315 . 1 1 44 44 ALA HB3 H 1 0.576 0.001 8 . . . . . . 44 ALA QB . 12021 1 316 . 1 1 44 44 ALA CA C 13 52.871 0.008 4 . . . . . . 44 ALA CA . 12021 1 317 . 1 1 45 45 ASN H H 1 8.321 0.003 11 . . . . . . 45 ASN HN . 12021 1 318 . 1 1 45 45 ASN HA H 1 4.814 0.003 2 . . . . . . 45 ASN HA . 12021 1 319 . 1 1 45 45 ASN HB2 H 1 3.006 0.006 4 . . . . . . 45 ASN HB2 . 12021 1 320 . 1 1 45 45 ASN HB3 H 1 3.221 0.008 7 . . . . . . 45 ASN HB3 . 12021 1 321 . 1 1 45 45 ASN HD21 H 1 7.991 0.002 6 . . . . . . 45 ASN HD21 . 12021 1 322 . 1 1 45 45 ASN HD22 H 1 7.692 0.004 9 . . . . . . 45 ASN HD22 . 12021 1 323 . 1 1 45 45 ASN CA C 13 50.685 0.003 2 . . . . . . 45 ASN CA . 12021 1 324 . 1 1 46 46 ASN H H 1 6.657 0.003 8 . . . . . . 46 ASN HN . 12021 1 325 . 1 1 46 46 ASN HA H 1 4.734 0.004 3 . . . . . . 46 ASN HA . 12021 1 326 . 1 1 46 46 ASN HB2 H 1 2.414 0.002 4 . . . . . . 46 ASN HB2 . 12021 1 327 . 1 1 46 46 ASN HB3 H 1 2.527 0.003 4 . . . . . . 46 ASN HB3 . 12021 1 328 . 1 1 46 46 ASN CA C 13 53.439 0.004 3 . . . . . . 46 ASN CA . 12021 1 329 . 1 1 47 47 PHE H H 1 9.757 0.002 11 . . . . . . 47 PHE HN . 12021 1 330 . 1 1 47 47 PHE HA H 1 4.996 0.001 3 . . . . . . 47 PHE HA . 12021 1 331 . 1 1 47 47 PHE HB2 H 1 2.688 0.008 5 . . . . . . 47 PHE HB2 . 12021 1 332 . 1 1 47 47 PHE HB3 H 1 3.240 0.002 5 . . . . . . 47 PHE HB3 . 12021 1 333 . 1 1 47 47 PHE HD1 H 1 7.275 0.004 9 . . . . . . 47 PHE QD . 12021 1 334 . 1 1 47 47 PHE HD2 H 1 7.275 0.004 9 . . . . . . 47 PHE QD . 12021 1 335 . 1 1 47 47 PHE HE1 H 1 7.273 0.003 5 . . . . . . 47 PHE QE . 12021 1 336 . 1 1 47 47 PHE HE2 H 1 7.273 0.003 5 . . . . . . 47 PHE QE . 12021 1 337 . 1 1 47 47 PHE HZ H 1 7.553 0.002 6 . . . . . . 47 PHE HZ . 12021 1 338 . 1 1 47 47 PHE CA C 13 55.863 0.001 3 . . . . . . 47 PHE CA . 12021 1 339 . 1 1 48 48 GLU H H 1 9.704 0.001 9 . . . . . . 48 GLU HN . 12021 1 340 . 1 1 48 48 GLU HA H 1 4.174 0.002 3 . . . . . . 48 GLU HA . 12021 1 341 . 1 1 48 48 GLU HB2 H 1 2.239 0.006 4 . . . . . . 48 GLU QB . 12021 1 342 . 1 1 48 48 GLU HB3 H 1 2.239 0.006 4 . . . . . . 48 GLU QB . 12021 1 343 . 1 1 48 48 GLU HG2 H 1 2.448 0.000 1 . . . . . . 48 GLU QG . 12021 1 344 . 1 1 48 48 GLU HG3 H 1 2.448 0.000 1 . . . . . . 48 GLU QG . 12021 1 345 . 1 1 48 48 GLU CA C 13 59.437 0.002 3 . . . . . . 48 GLU CA . 12021 1 346 . 1 1 49 49 THR H H 1 7.312 0.008 7 . . . . . . 49 THR HN . 12021 1 347 . 1 1 49 49 THR HA H 1 4.741 0.002 4 . . . . . . 49 THR HA . 12021 1 348 . 1 1 49 49 THR HB H 1 4.366 0.004 4 . . . . . . 49 THR HB . 12021 1 349 . 1 1 49 49 THR HG21 H 1 1.221 0.005 4 . . . . . . 49 THR QG2 . 12021 1 350 . 1 1 49 49 THR HG22 H 1 1.221 0.005 4 . . . . . . 49 THR QG2 . 12021 1 351 . 1 1 49 49 THR HG23 H 1 1.221 0.005 4 . . . . . . 49 THR QG2 . 12021 1 352 . 1 1 50 50 ARG H H 1 8.131 0.002 7 . . . . . . 50 ARG HN . 12021 1 353 . 1 1 50 50 ARG HA H 1 2.769 0.003 6 . . . . . . 50 ARG HA . 12021 1 354 . 1 1 50 50 ARG HB2 H 1 1.058 0.006 4 . . . . . . 50 ARG HB2 . 12021 1 355 . 1 1 50 50 ARG HB3 H 1 1.216 0.002 2 . . . . . . 50 ARG HB3 . 12021 1 356 . 1 1 50 50 ARG HD2 H 1 3.092 0.002 3 . . . . . . 50 ARG HD2 . 12021 1 357 . 1 1 50 50 ARG HD3 H 1 2.988 0.007 5 . . . . . . 50 ARG HD3 . 12021 1 358 . 1 1 50 50 ARG HG2 H 1 0.703 0.008 6 . . . . . . 50 ARG HG2 . 12021 1 359 . 1 1 50 50 ARG HG3 H 1 0.906 0.001 4 . . . . . . 50 ARG HG3 . 12021 1 360 . 1 1 50 50 ARG CA C 13 59.469 0.003 6 . . . . . . 50 ARG CA . 12021 1 361 . 1 1 51 51 ALA H H 1 8.335 0.003 9 . . . . . . 51 ALA HN . 12021 1 362 . 1 1 51 51 ALA HA H 1 3.755 0.001 5 . . . . . . 51 ALA HA . 12021 1 363 . 1 1 51 51 ALA HB1 H 1 1.252 0.000 3 . . . . . . 51 ALA QB . 12021 1 364 . 1 1 51 51 ALA HB2 H 1 1.252 0.000 3 . . . . . . 51 ALA QB . 12021 1 365 . 1 1 51 51 ALA HB3 H 1 1.252 0.000 3 . . . . . . 51 ALA QB . 12021 1 366 . 1 1 51 51 ALA CA C 13 55.179 0.001 5 . . . . . . 51 ALA CA . 12021 1 367 . 1 1 52 52 GLU H H 1 7.725 0.002 10 . . . . . . 52 GLU HN . 12021 1 368 . 1 1 52 52 GLU HA H 1 3.979 0.001 4 . . . . . . 52 GLU HA . 12021 1 369 . 1 1 52 52 GLU HB2 H 1 2.085 0.005 5 . . . . . . 52 GLU QB . 12021 1 370 . 1 1 52 52 GLU HB3 H 1 2.085 0.005 5 . . . . . . 52 GLU QB . 12021 1 371 . 1 1 52 52 GLU HG2 H 1 2.370 0.005 3 . . . . . . 52 GLU QG . 12021 1 372 . 1 1 52 52 GLU HG3 H 1 2.370 0.005 3 . . . . . . 52 GLU QG . 12021 1 373 . 1 1 52 52 GLU CA C 13 58.749 0.001 4 . . . . . . 52 GLU CA . 12021 1 374 . 1 1 53 53 CYS H H 1 6.919 0.004 8 . . . . . . 53 CYS HN . 12021 1 375 . 1 1 53 53 CYS HA H 1 1.799 0.006 7 . . . . . . 53 CYS HA . 12021 1 376 . 1 1 53 53 CYS HB2 H 1 2.716 0.002 2 . . . . . . 53 CYS HB2 . 12021 1 377 . 1 1 53 53 CYS HB3 H 1 2.988 0.004 3 . . . . . . 53 CYS HB3 . 12021 1 378 . 1 1 53 53 CYS CA C 13 59.022 0.006 7 . . . . . . 53 CYS CA . 12021 1 379 . 1 1 54 54 ARG H H 1 8.572 0.004 13 . . . . . . 54 ARG HN . 12021 1 380 . 1 1 54 54 ARG HA H 1 3.582 0.002 5 . . . . . . 54 ARG HA . 12021 1 381 . 1 1 54 54 ARG HB2 H 1 1.634 0.005 4 . . . . . . 54 ARG HB2 . 12021 1 382 . 1 1 54 54 ARG HB3 H 1 1.713 0.003 2 . . . . . . 54 ARG HB3 . 12021 1 383 . 1 1 54 54 ARG HD2 H 1 3.051 0.001 2 . . . . . . 54 ARG QD . 12021 1 384 . 1 1 54 54 ARG HD3 H 1 3.051 0.001 2 . . . . . . 54 ARG QD . 12021 1 385 . 1 1 54 54 ARG HG2 H 1 1.365 0.000 1 . . . . . . 54 ARG QG . 12021 1 386 . 1 1 54 54 ARG HG3 H 1 1.365 0.000 1 . . . . . . 54 ARG QG . 12021 1 387 . 1 1 54 54 ARG CA C 13 59.171 0.002 5 . . . . . . 54 ARG CA . 12021 1 388 . 1 1 55 55 HIS H H 1 8.063 0.002 9 . . . . . . 55 HIS HN . 12021 1 389 . 1 1 55 55 HIS HA H 1 4.254 0.002 3 . . . . . . 55 HIS HA . 12021 1 390 . 1 1 55 55 HIS HB2 H 1 3.183 0.001 3 . . . . . . 55 HIS QB . 12021 1 391 . 1 1 55 55 HIS HB3 H 1 3.183 0.001 3 . . . . . . 55 HIS QB . 12021 1 392 . 1 1 55 55 HIS HD2 H 1 8.384 0.005 2 . . . . . . 55 HIS HD2 . 12021 1 393 . 1 1 55 55 HIS HE1 H 1 7.183 0.001 3 . . . . . . 55 HIS HE1 . 12021 1 394 . 1 1 55 55 HIS CA C 13 58.051 0.002 3 . . . . . . 55 HIS CA . 12021 1 395 . 1 1 56 56 THR H H 1 7.972 0.004 8 . . . . . . 56 THR HN . 12021 1 396 . 1 1 56 56 THR HA H 1 3.835 0.001 3 . . . . . . 56 THR HA . 12021 1 397 . 1 1 56 56 THR HB H 1 3.918 0.002 4 . . . . . . 56 THR HB . 12021 1 398 . 1 1 56 56 THR HG21 H 1 1.502 0.002 6 . . . . . . 56 THR QG2 . 12021 1 399 . 1 1 56 56 THR HG22 H 1 1.502 0.002 6 . . . . . . 56 THR QG2 . 12021 1 400 . 1 1 56 56 THR HG23 H 1 1.502 0.002 6 . . . . . . 56 THR QG2 . 12021 1 401 . 1 1 56 56 THR CA C 13 66.080 0.001 3 . . . . . . 56 THR CA . 12021 1 402 . 1 1 57 57 CYS H H 1 7.894 0.002 10 . . . . . . 57 CYS HN . 12021 1 403 . 1 1 57 57 CYS HA H 1 4.522 0.001 3 . . . . . . 57 CYS HA . 12021 1 404 . 1 1 57 57 CYS HB2 H 1 1.810 0.004 3 . . . . . . 57 CYS HB2 . 12021 1 405 . 1 1 57 57 CYS HB3 H 1 2.093 0.002 5 . . . . . . 57 CYS HB3 . 12021 1 406 . 1 1 57 57 CYS CA C 13 57.164 0.001 3 . . . . . . 57 CYS CA . 12021 1 407 . 1 1 58 58 VAL H H 1 7.284 0.003 8 . . . . . . 58 VAL HN . 12021 1 408 . 1 1 58 58 VAL HA H 1 3.572 0.004 3 . . . . . . 58 VAL HA . 12021 1 409 . 1 1 58 58 VAL HB H 1 2.166 0.005 5 . . . . . . 58 VAL HB . 12021 1 410 . 1 1 58 58 VAL HG11 H 1 0.856 0.002 6 . . . . . . 58 VAL QG1 . 12021 1 411 . 1 1 58 58 VAL HG12 H 1 0.856 0.002 6 . . . . . . 58 VAL QG1 . 12021 1 412 . 1 1 58 58 VAL HG13 H 1 0.856 0.002 6 . . . . . . 58 VAL QG1 . 12021 1 413 . 1 1 58 58 VAL HG21 H 1 0.786 0.002 6 . . . . . . 58 VAL QG2 . 12021 1 414 . 1 1 58 58 VAL HG22 H 1 0.786 0.002 6 . . . . . . 58 VAL QG2 . 12021 1 415 . 1 1 58 58 VAL HG23 H 1 0.786 0.002 6 . . . . . . 58 VAL QG2 . 12021 1 416 . 1 1 58 58 VAL CA C 13 60.159 0.004 3 . . . . . . 58 VAL CA . 12021 1 417 . 1 1 59 59 ALA H H 1 8.109 0.003 6 . . . . . . 59 ALA HN . 12021 1 418 . 1 1 59 59 ALA HA H 1 4.361 0.004 2 . . . . . . 59 ALA HA . 12021 1 419 . 1 1 59 59 ALA HB1 H 1 1.245 0.006 3 . . . . . . 59 ALA QB . 12021 1 420 . 1 1 59 59 ALA HB2 H 1 1.245 0.006 3 . . . . . . 59 ALA QB . 12021 1 421 . 1 1 59 59 ALA HB3 H 1 1.245 0.006 3 . . . . . . 59 ALA QB . 12021 1 422 . 1 1 59 59 ALA CA C 13 51.842 0.004 2 . . . . . . 59 ALA CA . 12021 1 423 . 1 1 60 60 SER H H 1 8.134 0.007 3 . . . . . . 60 SER HN . 12021 1 424 . 1 1 60 60 SER HA H 1 4.337 0.002 3 . . . . . . 60 SER HA . 12021 1 425 . 1 1 60 60 SER HB2 H 1 3.750 0.004 2 . . . . . . 60 SER HB2 . 12021 1 426 . 1 1 60 60 SER HB3 H 1 3.806 0.001 2 . . . . . . 60 SER HB3 . 12021 1 427 . 1 1 60 60 SER CA C 13 58.608 0.002 3 . . . . . . 60 SER CA . 12021 1 428 . 1 1 61 61 ARG H H 1 8.393 0.005 10 . . . . . . 61 ARG HN . 12021 1 429 . 1 1 61 61 ARG HA H 1 4.305 0.005 3 . . . . . . 61 ARG HA . 12021 1 430 . 1 1 61 61 ARG HB2 H 1 1.676 0.000 1 . . . . . . 61 ARG HB2 . 12021 1 431 . 1 1 61 61 ARG HB3 H 1 1.783 0.000 1 . . . . . . 61 ARG HB3 . 12021 1 432 . 1 1 61 61 ARG HD2 H 1 3.107 0.000 1 . . . . . . 61 ARG QD . 12021 1 433 . 1 1 61 61 ARG HD3 H 1 3.107 0.000 1 . . . . . . 61 ARG QD . 12021 1 434 . 1 1 61 61 ARG HG2 H 1 1.551 0.001 2 . . . . . . 61 ARG QG . 12021 1 435 . 1 1 61 61 ARG HG3 H 1 1.551 0.001 2 . . . . . . 61 ARG QG . 12021 1 436 . 1 1 61 61 ARG CA C 13 55.926 0.005 3 . . . . . . 61 ARG CA . 12021 1 437 . 1 1 62 62 LYS H H 1 8.456 0.005 7 . . . . . . 62 LYS HN . 12021 1 438 . 1 1 62 62 LYS HA H 1 4.253 0.000 1 . . . . . . 62 LYS HA . 12021 1 439 . 1 1 62 62 LYS HB2 H 1 1.788 0.000 1 . . . . . . 62 LYS QB . 12021 1 440 . 1 1 62 62 LYS HB3 H 1 1.788 0.000 1 . . . . . . 62 LYS QB . 12021 1 441 . 1 1 62 62 LYS HD2 H 1 1.689 0.000 1 . . . . . . 62 LYS QD . 12021 1 442 . 1 1 62 62 LYS HD3 H 1 1.689 0.000 1 . . . . . . 62 LYS QD . 12021 1 443 . 1 1 62 62 LYS HG2 H 1 1.392 0.000 1 . . . . . . 62 LYS QG . 12021 1 444 . 1 1 62 62 LYS HG3 H 1 1.392 0.000 1 . . . . . . 62 LYS QG . 12021 1 445 . 1 1 62 62 LYS CA C 13 56.509 0.000 1 . . . . . . 62 LYS CA . 12021 1 446 . 1 1 63 63 GLY H H 1 8.472 0.000 1 . . . . . . 63 GLY HN . 12021 1 447 . 1 1 63 63 GLY HA2 H 1 3.942 0.001 2 . . . . . . 63 GLY QA . 12021 1 448 . 1 1 63 63 GLY HA3 H 1 3.942 0.001 2 . . . . . . 63 GLY QA . 12021 1 449 . 1 1 63 63 GLY CA C 13 44.938 0.001 2 . . . . . . 63 GLY CA . 12021 1 450 . 1 1 64 64 GLY H H 1 8.164 0.000 1 . . . . . . 64 GLY HN . 12021 1 451 . 1 1 64 64 GLY HA2 H 1 4.029 0.005 2 . . . . . . 64 GLY HA2 . 12021 1 452 . 1 1 64 64 GLY HA3 H 1 4.082 0.002 2 . . . . . . 64 GLY HA3 . 12021 1 453 . 1 1 64 64 GLY CA C 13 44.366 0.005 2 . . . . . . 64 GLY CA . 12021 1 454 . 1 1 65 65 PRO HA H 1 4.381 0.005 5 . . . . . . 65 PRO HA . 12021 1 455 . 1 1 65 65 PRO HB2 H 1 1.839 0.000 1 . . . . . . 65 PRO HB2 . 12021 1 456 . 1 1 65 65 PRO HB3 H 1 2.243 0.005 2 . . . . . . 65 PRO HB3 . 12021 1 457 . 1 1 65 65 PRO HD2 H 1 3.554 0.001 3 . . . . . . 65 PRO QD . 12021 1 458 . 1 1 65 65 PRO HD3 H 1 3.554 0.001 3 . . . . . . 65 PRO QD . 12021 1 459 . 1 1 65 65 PRO HG2 H 1 1.941 0.000 1 . . . . . . 65 PRO QG . 12021 1 460 . 1 1 65 65 PRO HG3 H 1 1.941 0.000 1 . . . . . . 65 PRO QG . 12021 1 461 . 1 1 66 66 ARG H H 1 8.434 0.008 5 . . . . . . 66 ARG HN . 12021 1 462 . 1 1 66 66 ARG HA H 1 4.543 0.002 2 . . . . . . 66 ARG HA . 12021 1 463 . 1 1 66 66 ARG HB2 H 1 1.778 0.000 1 . . . . . . 66 ARG QB . 12021 1 464 . 1 1 66 66 ARG HB3 H 1 1.778 0.000 1 . . . . . . 66 ARG QB . 12021 1 465 . 1 1 66 66 ARG HD2 H 1 3.154 0.000 1 . . . . . . 66 ARG QD . 12021 1 466 . 1 1 66 66 ARG HD3 H 1 3.154 0.000 1 . . . . . . 66 ARG QD . 12021 1 467 . 1 1 66 66 ARG HG2 H 1 1.672 0.000 1 . . . . . . 66 ARG QG . 12021 1 468 . 1 1 66 66 ARG HG3 H 1 1.672 0.000 1 . . . . . . 66 ARG QG . 12021 1 469 . 1 1 66 66 ARG CA C 13 54.020 0.002 2 . . . . . . 66 ARG CA . 12021 1 470 . 1 1 67 67 ARG H H 1 7.936 0.000 1 . . . . . . 67 ARG HN . 12021 1 471 . 1 1 67 67 ARG CA C 13 57.465 0.000 1 . . . . . . 67 ARG CA . 12021 1 stop_ save_