data_4067 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4067 _Entry.Title ; Complete 1H and Partial 13C Resonance Assignments at 37 and 22 C for Brazzein, an Intensely Sweet Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1997-10-20 _Entry.Accession_date 1997-12-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jane Caldwell . E. . 4067 2 Frits Abildgaard . . . 4067 3 Ding Ming . . . 4067 4 Goran Hellekant . . . 4067 5 John Markley . L. . 4067 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 4067 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 4067 '1H chemical shifts' 1019 4067 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 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 4067 1 . . 1998-02-25 . reformat BMRB 'converted to NMR-STAR version 2.1' 4067 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4067 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98344242 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Caldwell, J. E., Abildgaard, F., Ming, D., Hellekant, G., and Markley, J. L., "Complete 1H and Partial 13C Resonance Assignments at 37 and 22 C for Brazzein, an Intensely Sweet Protein," J. Biomol. NMR 11, 231-232 (1998). ; _Citation.Title ; Complete 1H and Partial 13C Resonance Assignments at 37 and 22 C for Brazzein, an Intensely Sweet Protein ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue . _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 231 _Citation.Page_last 232 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jane Caldwell . E. . 4067 1 2 Frits Abildgaard . . . 4067 1 3 Ding Ming . . . 4067 1 4 Goran Hellekant . . . 4067 1 5 John Markley . L. . 4067 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID brazzien 4067 1 NMR 4067 1 'sweet protein' 4067 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_brazzein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_brazzein _Assembly.Entry_ID 4067 _Assembly.ID 1 _Assembly.Name brazzein _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_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4067 1 stop_ 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 brazzein 1 $brazzein . . . native . . . . . 4067 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . 4067 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 4067 1 3 disulfide single . 1 . 1 CYS 22 22 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 4067 1 4 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 49 49 SG . . . . . . . . . . 4067 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1BRZ . 'Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures' . . . . 4067 1 yes PDB 2BRZ . 'Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure' . . . . 4067 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID brazzein abbreviation 4067 1 brazzein system 4067 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Elicits intense sweet-tasting response' 4067 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_brazzein _Entity.Sf_category entity _Entity.Sf_framecode brazzein _Entity.Entry_ID 4067 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name brazzein _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 ; XDKCKKVYENYPVSKCQLAN QCNYDCKLDKHARSGECFYD EKRNLQCICDYCEY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6474 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16215 . wt-brazzein . . . . . 98.15 53 100.00 100.00 3.60e-28 . . . . 4067 1 2 no BMRB 16978 . CKR-brazzein . . . . . 92.59 106 98.00 100.00 6.92e-25 . . . . 4067 1 3 no BMRB 18710 . entity . . . . . 98.15 53 100.00 100.00 3.60e-28 . . . . 4067 1 4 no PDB 1BRZ . "Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures" . . . . . 96.30 54 100.00 100.00 2.09e-27 . . . . 4067 1 5 no PDB 2BRZ . "Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure" . . . . . 96.30 54 100.00 100.00 2.09e-27 . . . . 4067 1 6 no PDB 2KGQ . "Refined Solution Structure Of Des-pyro Glu Brazzein" . . . . . 96.30 53 100.00 100.00 2.04e-27 . . . . 4067 1 7 no PDB 2KYQ . "1h, 15n, 13c Chemical Shifts And Structure Of Ckr-Brazzein" . . . . . 90.74 53 97.96 100.00 5.41e-25 . . . . 4067 1 8 no PDB 2LY5 . "Refined Solution Structure Of Recombinant Brazzein" . . . . . 96.30 53 100.00 100.00 2.04e-27 . . . . 4067 1 9 no PDB 2LY6 . "Refined Solution Structure Of Recombinant Brazzein At Low Temperature" . . . . . 96.30 53 100.00 100.00 2.04e-27 . . . . 4067 1 10 no PDB 4HE7 . "Crystal Structure Of Brazzein" . . . . . 98.15 54 100.00 100.00 3.68e-28 . . . . 4067 1 11 no GB ACK76425 . "brazzein [synthetic construct]" . . . . . 98.15 54 100.00 100.00 3.06e-28 . . . . 4067 1 12 no GB AGM38242 . "brazzein [synthetic construct]" . . . . . 98.15 54 100.00 100.00 2.75e-28 . . . . 4067 1 13 no SP P56552 . "RecName: Full=Defensin-like protein; AltName: Full=Brazzein" . . . . . 98.15 54 100.00 100.00 3.06e-28 . . . . 4067 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID brazzein common 4067 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'sweet protein' . 4067 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PCA . 4067 1 2 . ASP . 4067 1 3 . LYS . 4067 1 4 . CYS . 4067 1 5 . LYS . 4067 1 6 . LYS . 4067 1 7 . VAL . 4067 1 8 . TYR . 4067 1 9 . GLU . 4067 1 10 . ASN . 4067 1 11 . TYR . 4067 1 12 . PRO . 4067 1 13 . VAL . 4067 1 14 . SER . 4067 1 15 . LYS . 4067 1 16 . CYS . 4067 1 17 . GLN . 4067 1 18 . LEU . 4067 1 19 . ALA . 4067 1 20 . ASN . 4067 1 21 . GLN . 4067 1 22 . CYS . 4067 1 23 . ASN . 4067 1 24 . TYR . 4067 1 25 . ASP . 4067 1 26 . CYS . 4067 1 27 . LYS . 4067 1 28 . LEU . 4067 1 29 . ASP . 4067 1 30 . LYS . 4067 1 31 . HIS . 4067 1 32 . ALA . 4067 1 33 . ARG . 4067 1 34 . SER . 4067 1 35 . GLY . 4067 1 36 . GLU . 4067 1 37 . CYS . 4067 1 38 . PHE . 4067 1 39 . TYR . 4067 1 40 . ASP . 4067 1 41 . GLU . 4067 1 42 . LYS . 4067 1 43 . ARG . 4067 1 44 . ASN . 4067 1 45 . LEU . 4067 1 46 . GLN . 4067 1 47 . CYS . 4067 1 48 . ILE . 4067 1 49 . CYS . 4067 1 50 . ASP . 4067 1 51 . TYR . 4067 1 52 . CYS . 4067 1 53 . GLU . 4067 1 54 . TYR . 4067 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 4067 1 . ASP 2 2 4067 1 . LYS 3 3 4067 1 . CYS 4 4 4067 1 . LYS 5 5 4067 1 . LYS 6 6 4067 1 . VAL 7 7 4067 1 . TYR 8 8 4067 1 . GLU 9 9 4067 1 . ASN 10 10 4067 1 . TYR 11 11 4067 1 . PRO 12 12 4067 1 . VAL 13 13 4067 1 . SER 14 14 4067 1 . LYS 15 15 4067 1 . CYS 16 16 4067 1 . GLN 17 17 4067 1 . LEU 18 18 4067 1 . ALA 19 19 4067 1 . ASN 20 20 4067 1 . GLN 21 21 4067 1 . CYS 22 22 4067 1 . ASN 23 23 4067 1 . TYR 24 24 4067 1 . ASP 25 25 4067 1 . CYS 26 26 4067 1 . LYS 27 27 4067 1 . LEU 28 28 4067 1 . ASP 29 29 4067 1 . LYS 30 30 4067 1 . HIS 31 31 4067 1 . ALA 32 32 4067 1 . ARG 33 33 4067 1 . SER 34 34 4067 1 . GLY 35 35 4067 1 . GLU 36 36 4067 1 . CYS 37 37 4067 1 . PHE 38 38 4067 1 . TYR 39 39 4067 1 . ASP 40 40 4067 1 . GLU 41 41 4067 1 . LYS 42 42 4067 1 . ARG 43 43 4067 1 . ASN 44 44 4067 1 . LEU 45 45 4067 1 . GLN 46 46 4067 1 . CYS 47 47 4067 1 . ILE 48 48 4067 1 . CYS 49 49 4067 1 . ASP 50 50 4067 1 . TYR 51 51 4067 1 . CYS 52 52 4067 1 . GLU 53 53 4067 1 . TYR 54 54 4067 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 4067 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $brazzein . 43545 organism . 'Pentadiplandra brazzeana' 'Joublie fruit' . . Eukaryota Viridiplantae Pentadiplandra brazzeana . . . fruit pulp . . . . . . . . . . . . . ; Isolated from the aqueous fraction of the pulp of the fruit of Pentadiplandra brazzeana Baillon. ; . . 4067 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 4067 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $brazzein . 'purified from natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4067 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 4067 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 12:29:48 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4067 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4067 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 4067 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 4067 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 4067 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 4067 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 4067 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 4067 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 4067 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 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 4067 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 4067 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 4067 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 4067 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 4067 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 4067 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 4067 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 4067 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 4067 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 4067 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 4067 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 4067 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 4067 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 4067 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 4067 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 4067 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 . 4067 PCA 2 . SING N CD no N 2 . 4067 PCA 3 . SING N H no N 3 . 4067 PCA 4 . SING CA CB no N 4 . 4067 PCA 5 . SING CA C no N 5 . 4067 PCA 6 . SING CA HA no N 6 . 4067 PCA 7 . SING CB CG no N 7 . 4067 PCA 8 . SING CB HB2 no N 8 . 4067 PCA 9 . SING CB HB3 no N 9 . 4067 PCA 10 . SING CG CD no N 10 . 4067 PCA 11 . SING CG HG2 no N 11 . 4067 PCA 12 . SING CG HG3 no N 12 . 4067 PCA 13 . DOUB CD OE no N 13 . 4067 PCA 14 . DOUB C O no N 14 . 4067 PCA 15 . SING C OXT no N 15 . 4067 PCA 16 . SING OXT HXT no N 16 . 4067 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4067 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 brazzein . . . 1 $brazzein . . . 0.8 2 mM . . . . 4067 1 2 'sodium azide' . . . . . . . 1 . . mM . . . . 4067 1 3 DSS . . . . . . . 0.1 . . mM . . . . 4067 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4067 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 brazzein . . . 1 $brazzein . . . 1 4 mM . . . . 4067 2 2 'succinic-d4 acid' '[U-99% 2H]' . . . . . . 50 . . mM . . . . 4067 2 3 DSS . . . . . . . 0.1 . . mM . . . . 4067 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4067 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 brazzein . . . 1 $brazzein . . 8 . . mM . . . . 4067 3 2 'succinic-d4 acid' '[U-99% 2H]' . . . . . . 50 . . mM . . . . 4067 3 3 DSS . . . . . . . 0.1 . . mM . . . . 4067 3 4 'sodium azide' . . . . . . . 1 . . mM . . . . 4067 3 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_set_1 _Sample_condition_list.Entry_ID 4067 _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 pH 3.7 0.05 n/a 4067 1 temperature 310 2 K 4067 1 stop_ save_ save_conditions_set_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_set_2 _Sample_condition_list.Entry_ID 4067 _Sample_condition_list.ID 2 _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 5.2 0.05 n/a 4067 2 temperature 310 2 K 4067 2 stop_ save_ save_conditions_set_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_set_3 _Sample_condition_list.Entry_ID 4067 _Sample_condition_list.ID 3 _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 5.2 0.05 n/a 4067 3 temperature 295 2 K 4067 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_one _NMR_spectrometer.Entry_ID 4067 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_two _NMR_spectrometer.Entry_ID 4067 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_three _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_three _NMR_spectrometer.Entry_ID 4067 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX750 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4067 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_one Bruker AM600 . 600 . . . 4067 1 2 spectrometer_two Bruker DMX600 . 600 . . . 4067 1 3 spectrometer_three Bruker DMX750 . 750 . . . 4067 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 4067 _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 'Gradient enhanced 1H,13C HSQC' . 1 $nmr_applied_experiment . . . . . . . . 2 $sample_2 . . . . . . . . . . . . . . . . . . . . . . . . . . 4067 1 stop_ save_ save_nmr_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode nmr_applied_experiment _NMR_spec_expt.Entry_ID 4067 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'Gradient enhanced 1H,13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 4067 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS methyl . . . . ppm 0.00 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 4067 1 H 1 DSS methyl . . . . ppm 0.00 internal direct . . . . 1 $entry_citation . . 1 $entry_citation 4067 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_chemical_shift_assignment_brazzein_ph37310asn _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_brazzein_ph37310asn _Assigned_chem_shift_list.Entry_ID 4067 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_set_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 . . 1 $sample_1 . 4067 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA HA H 1 4.37 0.01 . 1 . . . . . . . . 4067 1 2 . 1 1 1 1 PCA HB2 H 1 2.06 0.01 . 2 . . . . . . . . 4067 1 3 . 1 1 1 1 PCA HB3 H 1 2.54 0.01 . 2 . . . . . . . . 4067 1 4 . 1 1 1 1 PCA HG2 H 1 2.43 0.01 . 1 . . . . . . . . 4067 1 5 . 1 1 1 1 PCA HG3 H 1 2.43 0.01 . 1 . . . . . . . . 4067 1 6 . 1 1 2 2 ASP HA H 1 4.63 0.01 . 1 . . . . . . . . 4067 1 7 . 1 1 2 2 ASP HB2 H 1 2.73 0.01 . 2 . . . . . . . . 4067 1 8 . 1 1 2 2 ASP HB3 H 1 2.87 0.01 . 2 . . . . . . . . 4067 1 9 . 1 1 2 2 ASP H H 1 8.53 0.01 . 1 . . . . . . . . 4067 1 10 . 1 1 3 3 LYS HA H 1 4.32 0.01 . 1 . . . . . . . . 4067 1 11 . 1 1 3 3 LYS HB2 H 1 1.79 0.01 . 2 . . . . . . . . 4067 1 12 . 1 1 3 3 LYS HB3 H 1 1.90 0.01 . 2 . . . . . . . . 4067 1 13 . 1 1 3 3 LYS HG2 H 1 1.43 0.01 . 1 . . . . . . . . 4067 1 14 . 1 1 3 3 LYS HG3 H 1 1.43 0.01 . 1 . . . . . . . . 4067 1 15 . 1 1 3 3 LYS HD2 H 1 1.70 0.01 . 1 . . . . . . . . 4067 1 16 . 1 1 3 3 LYS HD3 H 1 1.70 0.01 . 1 . . . . . . . . 4067 1 17 . 1 1 3 3 LYS HE2 H 1 2.96 0.01 . 1 . . . . . . . . 4067 1 18 . 1 1 3 3 LYS HE3 H 1 2.96 0.01 . 1 . . . . . . . . 4067 1 19 . 1 1 3 3 LYS H H 1 8.49 0.01 . 1 . . . . . . . . 4067 1 20 . 1 1 4 4 CYS HA H 1 4.66 0.01 . 1 . . . . . . . . 4067 1 21 . 1 1 4 4 CYS HB2 H 1 3.26 0.01 . 2 . . . . . . . . 4067 1 22 . 1 1 4 4 CYS HB3 H 1 3.07 0.01 . 2 . . . . . . . . 4067 1 23 . 1 1 4 4 CYS H H 1 8.50 0.01 . 1 . . . . . . . . 4067 1 24 . 1 1 5 5 LYS HA H 1 5.53 0.01 . 1 . . . . . . . . 4067 1 25 . 1 1 5 5 LYS HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4067 1 26 . 1 1 5 5 LYS HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4067 1 27 . 1 1 5 5 LYS HG2 H 1 1.33 0.01 . 2 . . . . . . . . 4067 1 28 . 1 1 5 5 LYS HG3 H 1 1.23 0.01 . 2 . . . . . . . . 4067 1 29 . 1 1 5 5 LYS HD2 H 1 1.49 0.01 . 1 . . . . . . . . 4067 1 30 . 1 1 5 5 LYS HD3 H 1 1.49 0.01 . 1 . . . . . . . . 4067 1 31 . 1 1 5 5 LYS HE2 H 1 2.86 0.01 . 1 . . . . . . . . 4067 1 32 . 1 1 5 5 LYS HE3 H 1 2.86 0.01 . 1 . . . . . . . . 4067 1 33 . 1 1 5 5 LYS H H 1 7.96 0.01 . 1 . . . . . . . . 4067 1 34 . 1 1 6 6 LYS HA H 1 4.77 0.01 . 1 . . . . . . . . 4067 1 35 . 1 1 6 6 LYS HB2 H 1 1.80 0.01 . 2 . . . . . . . . 4067 1 36 . 1 1 6 6 LYS HB3 H 1 1.90 0.01 . 2 . . . . . . . . 4067 1 37 . 1 1 6 6 LYS HG2 H 1 1.37 0.01 . 1 . . . . . . . . 4067 1 38 . 1 1 6 6 LYS HG3 H 1 1.37 0.01 . 1 . . . . . . . . 4067 1 39 . 1 1 6 6 LYS HD2 H 1 1.49 0.01 . 2 . . . . . . . . 4067 1 40 . 1 1 6 6 LYS HD3 H 1 1.66 0.01 . 2 . . . . . . . . 4067 1 41 . 1 1 6 6 LYS HE2 H 1 2.80 0.01 . 1 . . . . . . . . 4067 1 42 . 1 1 6 6 LYS HE3 H 1 2.80 0.01 . 1 . . . . . . . . 4067 1 43 . 1 1 6 6 LYS H H 1 8.94 0.01 . 1 . . . . . . . . 4067 1 44 . 1 1 6 6 LYS HZ1 H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 45 . 1 1 6 6 LYS HZ2 H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 46 . 1 1 6 6 LYS HZ3 H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 47 . 1 1 7 7 VAL HA H 1 3.96 0.01 . 1 . . . . . . . . 4067 1 48 . 1 1 7 7 VAL HB H 1 2.02 0.01 . 1 . . . . . . . . 4067 1 49 . 1 1 7 7 VAL HG11 H 1 0.89 0.01 . 2 . . . . . . . . 4067 1 50 . 1 1 7 7 VAL HG12 H 1 0.89 0.01 . 2 . . . . . . . . 4067 1 51 . 1 1 7 7 VAL HG13 H 1 0.89 0.01 . 2 . . . . . . . . 4067 1 52 . 1 1 7 7 VAL HG21 H 1 1.03 0.01 . 2 . . . . . . . . 4067 1 53 . 1 1 7 7 VAL HG22 H 1 1.03 0.01 . 2 . . . . . . . . 4067 1 54 . 1 1 7 7 VAL HG23 H 1 1.03 0.01 . 2 . . . . . . . . 4067 1 55 . 1 1 7 7 VAL H H 1 8.88 0.01 . 1 . . . . . . . . 4067 1 56 . 1 1 8 8 TYR HA H 1 4.43 0.01 . 1 . . . . . . . . 4067 1 57 . 1 1 8 8 TYR HB2 H 1 3.10 0.01 . 2 . . . . . . . . 4067 1 58 . 1 1 8 8 TYR HB3 H 1 2.71 0.01 . 2 . . . . . . . . 4067 1 59 . 1 1 8 8 TYR HD1 H 1 6.90 0.01 . 3 . . . . . . . . 4067 1 60 . 1 1 8 8 TYR HD2 H 1 6.90 0.01 . 3 . . . . . . . . 4067 1 61 . 1 1 8 8 TYR HE1 H 1 6.80 0.01 . 3 . . . . . . . . 4067 1 62 . 1 1 8 8 TYR HE2 H 1 6.80 0.01 . 3 . . . . . . . . 4067 1 63 . 1 1 8 8 TYR H H 1 9.23 0.01 . 1 . . . . . . . . 4067 1 64 . 1 1 9 9 GLU HA H 1 4.18 0.01 . 1 . . . . . . . . 4067 1 65 . 1 1 9 9 GLU HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4067 1 66 . 1 1 9 9 GLU HB3 H 1 2.11 0.01 . 2 . . . . . . . . 4067 1 67 . 1 1 9 9 GLU HG2 H 1 2.49 0.01 . 2 . . . . . . . . 4067 1 68 . 1 1 9 9 GLU HG3 H 1 2.56 0.01 . 2 . . . . . . . . 4067 1 69 . 1 1 9 9 GLU H H 1 8.94 0.01 . 1 . . . . . . . . 4067 1 70 . 1 1 10 10 ASN HA H 1 4.39 0.01 . 1 . . . . . . . . 4067 1 71 . 1 1 10 10 ASN HB2 H 1 3.10 0.01 . 2 . . . . . . . . 4067 1 72 . 1 1 10 10 ASN HB3 H 1 3.03 0.01 . 2 . . . . . . . . 4067 1 73 . 1 1 10 10 ASN H H 1 9.34 0.01 . 1 . . . . . . . . 4067 1 74 . 1 1 10 10 ASN HD21 H 1 7.59 0.01 . 2 . . . . . . . . 4067 1 75 . 1 1 10 10 ASN HD22 H 1 6.94 0.01 . 2 . . . . . . . . 4067 1 76 . 1 1 11 11 TYR HA H 1 4.18 0.01 . 1 . . . . . . . . 4067 1 77 . 1 1 11 11 TYR HB2 H 1 2.83 0.01 . 2 . . . . . . . . 4067 1 78 . 1 1 11 11 TYR HB3 H 1 2.72 0.01 . 2 . . . . . . . . 4067 1 79 . 1 1 11 11 TYR H H 1 7.52 0.01 . 1 . . . . . . . . 4067 1 80 . 1 1 12 12 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 4067 1 81 . 1 1 12 12 PRO HB2 H 1 2.08 0.01 . 2 . . . . . . . . 4067 1 82 . 1 1 12 12 PRO HB3 H 1 1.74 0.01 . 2 . . . . . . . . 4067 1 83 . 1 1 12 12 PRO HG2 H 1 1.61 0.01 . 2 . . . . . . . . 4067 1 84 . 1 1 12 12 PRO HG3 H 1 1.75 0.01 . 2 . . . . . . . . 4067 1 85 . 1 1 12 12 PRO HD2 H 1 3.52 0.01 . 2 . . . . . . . . 4067 1 86 . 1 1 12 12 PRO HD3 H 1 2.14 0.01 . 2 . . . . . . . . 4067 1 87 . 1 1 13 13 VAL HA H 1 3.79 0.01 . 1 . . . . . . . . 4067 1 88 . 1 1 13 13 VAL HB H 1 2.21 0.01 . 1 . . . . . . . . 4067 1 89 . 1 1 13 13 VAL HG11 H 1 1.10 0.01 . 1 . . . . . . . . 4067 1 90 . 1 1 13 13 VAL HG12 H 1 1.10 0.01 . 1 . . . . . . . . 4067 1 91 . 1 1 13 13 VAL HG13 H 1 1.10 0.01 . 1 . . . . . . . . 4067 1 92 . 1 1 13 13 VAL HG21 H 1 1.10 0.01 . 1 . . . . . . . . 4067 1 93 . 1 1 13 13 VAL HG22 H 1 1.10 0.01 . 1 . . . . . . . . 4067 1 94 . 1 1 13 13 VAL HG23 H 1 1.10 0.01 . 1 . . . . . . . . 4067 1 95 . 1 1 13 13 VAL H H 1 8.16 0.01 . 1 . . . . . . . . 4067 1 96 . 1 1 14 14 SER HA H 1 4.14 0.01 . 1 . . . . . . . . 4067 1 97 . 1 1 14 14 SER HB2 H 1 3.82 0.01 . 2 . . . . . . . . 4067 1 98 . 1 1 14 14 SER HB3 H 1 3.87 0.01 . 2 . . . . . . . . 4067 1 99 . 1 1 14 14 SER H H 1 8.44 0.01 . 1 . . . . . . . . 4067 1 100 . 1 1 15 15 LYS HA H 1 4.07 0.01 . 1 . . . . . . . . 4067 1 101 . 1 1 15 15 LYS HB2 H 1 1.82 0.01 . 2 . . . . . . . . 4067 1 102 . 1 1 15 15 LYS HB3 H 1 1.93 0.01 . 2 . . . . . . . . 4067 1 103 . 1 1 15 15 LYS HG2 H 1 1.20 0.01 . 2 . . . . . . . . 4067 1 104 . 1 1 15 15 LYS HG3 H 1 1.41 0.01 . 2 . . . . . . . . 4067 1 105 . 1 1 15 15 LYS HD2 H 1 1.30 0.01 . 2 . . . . . . . . 4067 1 106 . 1 1 15 15 LYS HD3 H 1 1.46 0.01 . 2 . . . . . . . . 4067 1 107 . 1 1 15 15 LYS HE2 H 1 2.69 0.01 . 2 . . . . . . . . 4067 1 108 . 1 1 15 15 LYS HE3 H 1 2.73 0.01 . 2 . . . . . . . . 4067 1 109 . 1 1 15 15 LYS H H 1 7.83 0.01 . 1 . . . . . . . . 4067 1 110 . 1 1 16 16 CYS HA H 1 4.77 0.01 . 1 . . . . . . . . 4067 1 111 . 1 1 16 16 CYS HB2 H 1 3.22 0.01 . 2 . . . . . . . . 4067 1 112 . 1 1 16 16 CYS HB3 H 1 3.01 0.01 . 2 . . . . . . . . 4067 1 113 . 1 1 16 16 CYS H H 1 7.89 0.01 . 1 . . . . . . . . 4067 1 114 . 1 1 17 17 GLN HA H 1 4.23 0.01 . 1 . . . . . . . . 4067 1 115 . 1 1 17 17 GLN HB2 H 1 2.03 0.01 . 2 . . . . . . . . 4067 1 116 . 1 1 17 17 GLN HB3 H 1 2.26 0.01 . 2 . . . . . . . . 4067 1 117 . 1 1 17 17 GLN HG2 H 1 2.38 0.01 . 2 . . . . . . . . 4067 1 118 . 1 1 17 17 GLN HG3 H 1 2.43 0.01 . 2 . . . . . . . . 4067 1 119 . 1 1 17 17 GLN H H 1 7.43 0.01 . 1 . . . . . . . . 4067 1 120 . 1 1 18 18 LEU HA H 1 4.53 0.01 . 1 . . . . . . . . 4067 1 121 . 1 1 18 18 LEU HB2 H 1 1.93 0.01 . 2 . . . . . . . . 4067 1 122 . 1 1 18 18 LEU HB3 H 1 1.59 0.01 . 2 . . . . . . . . 4067 1 123 . 1 1 18 18 LEU HG H 1 1.69 0.01 . 1 . . . . . . . . 4067 1 124 . 1 1 18 18 LEU HD11 H 1 0.93 0.01 . 2 . . . . . . . . 4067 1 125 . 1 1 18 18 LEU HD12 H 1 0.93 0.01 . 2 . . . . . . . . 4067 1 126 . 1 1 18 18 LEU HD13 H 1 0.93 0.01 . 2 . . . . . . . . 4067 1 127 . 1 1 18 18 LEU HD21 H 1 0.89 0.01 . 2 . . . . . . . . 4067 1 128 . 1 1 18 18 LEU HD22 H 1 0.89 0.01 . 2 . . . . . . . . 4067 1 129 . 1 1 18 18 LEU HD23 H 1 0.89 0.01 . 2 . . . . . . . . 4067 1 130 . 1 1 18 18 LEU H H 1 7.28 0.01 . 1 . . . . . . . . 4067 1 131 . 1 1 19 19 ALA HA H 1 4.13 0.01 . 1 . . . . . . . . 4067 1 132 . 1 1 19 19 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 4067 1 133 . 1 1 19 19 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 4067 1 134 . 1 1 19 19 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 4067 1 135 . 1 1 19 19 ALA H H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 136 . 1 1 20 20 ASN HA H 1 4.69 0.01 . 1 . . . . . . . . 4067 1 137 . 1 1 20 20 ASN HB2 H 1 2.79 0.01 . 2 . . . . . . . . 4067 1 138 . 1 1 20 20 ASN HB3 H 1 2.97 0.01 . 2 . . . . . . . . 4067 1 139 . 1 1 20 20 ASN H H 1 9.04 0.01 . 1 . . . . . . . . 4067 1 140 . 1 1 20 20 ASN HD21 H 1 7.61 0.01 . 2 . . . . . . . . 4067 1 141 . 1 1 20 20 ASN HD22 H 1 7.07 0.01 . 2 . . . . . . . . 4067 1 142 . 1 1 21 21 GLN HA H 1 3.88 0.01 . 1 . . . . . . . . 4067 1 143 . 1 1 21 21 GLN HB2 H 1 2.42 0.01 . 2 . . . . . . . . 4067 1 144 . 1 1 21 21 GLN HB3 H 1 2.08 0.01 . 2 . . . . . . . . 4067 1 145 . 1 1 21 21 GLN HG2 H 1 2.64 0.01 . 2 . . . . . . . . 4067 1 146 . 1 1 21 21 GLN HG3 H 1 2.25 0.01 . 2 . . . . . . . . 4067 1 147 . 1 1 21 21 GLN H H 1 7.66 0.01 . 1 . . . . . . . . 4067 1 148 . 1 1 21 21 GLN HE21 H 1 7.93 0.01 . 2 . . . . . . . . 4067 1 149 . 1 1 21 21 GLN HE22 H 1 6.75 0.01 . 2 . . . . . . . . 4067 1 150 . 1 1 22 22 CYS HA H 1 4.29 0.01 . 1 . . . . . . . . 4067 1 151 . 1 1 22 22 CYS HB2 H 1 2.54 0.01 . 2 . . . . . . . . 4067 1 152 . 1 1 22 22 CYS HB3 H 1 2.86 0.01 . 2 . . . . . . . . 4067 1 153 . 1 1 22 22 CYS H H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 154 . 1 1 23 23 ASN HA H 1 3.84 0.01 . 1 . . . . . . . . 4067 1 155 . 1 1 23 23 ASN HB2 H 1 2.73 0.01 . 2 . . . . . . . . 4067 1 156 . 1 1 23 23 ASN HB3 H 1 3.03 0.01 . 2 . . . . . . . . 4067 1 157 . 1 1 23 23 ASN H H 1 7.99 0.01 . 1 . . . . . . . . 4067 1 158 . 1 1 23 23 ASN HD21 H 1 7.43 0.01 . 2 . . . . . . . . 4067 1 159 . 1 1 23 23 ASN HD22 H 1 6.75 0.01 . 2 . . . . . . . . 4067 1 160 . 1 1 24 24 TYR HA H 1 3.97 0.01 . 1 . . . . . . . . 4067 1 161 . 1 1 24 24 TYR HB2 H 1 3.13 0.01 . 2 . . . . . . . . 4067 1 162 . 1 1 24 24 TYR HB3 H 1 3.19 0.01 . 2 . . . . . . . . 4067 1 163 . 1 1 24 24 TYR HD1 H 1 7.18 0.01 . 3 . . . . . . . . 4067 1 164 . 1 1 24 24 TYR HD2 H 1 7.18 0.01 . 3 . . . . . . . . 4067 1 165 . 1 1 24 24 TYR HE1 H 1 6.85 0.01 . 3 . . . . . . . . 4067 1 166 . 1 1 24 24 TYR HE2 H 1 6.85 0.01 . 3 . . . . . . . . 4067 1 167 . 1 1 24 24 TYR H H 1 8.17 0.01 . 1 . . . . . . . . 4067 1 168 . 1 1 25 25 ASP HA H 1 4.69 0.01 . 1 . . . . . . . . 4067 1 169 . 1 1 25 25 ASP HB2 H 1 3.16 0.01 . 2 . . . . . . . . 4067 1 170 . 1 1 25 25 ASP HB3 H 1 2.84 0.01 . 2 . . . . . . . . 4067 1 171 . 1 1 25 25 ASP H H 1 9.19 0.01 . 1 . . . . . . . . 4067 1 172 . 1 1 26 26 CYS HA H 1 4.12 0.01 . 1 . . . . . . . . 4067 1 173 . 1 1 26 26 CYS HB2 H 1 2.88 0.01 . 2 . . . . . . . . 4067 1 174 . 1 1 26 26 CYS HB3 H 1 2.29 0.01 . 2 . . . . . . . . 4067 1 175 . 1 1 26 26 CYS H H 1 9.33 0.01 . 1 . . . . . . . . 4067 1 176 . 1 1 27 27 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 4067 1 177 . 1 1 27 27 LYS HB2 H 1 1.70 0.01 . 2 . . . . . . . . 4067 1 178 . 1 1 27 27 LYS HB3 H 1 1.44 0.01 . 2 . . . . . . . . 4067 1 179 . 1 1 27 27 LYS HG2 H 1 1.12 0.01 . 1 . . . . . . . . 4067 1 180 . 1 1 27 27 LYS HG3 H 1 1.12 0.01 . 1 . . . . . . . . 4067 1 181 . 1 1 27 27 LYS HD2 H 1 1.53 0.01 . 2 . . . . . . . . 4067 1 182 . 1 1 27 27 LYS HD3 H 1 1.64 0.01 . 2 . . . . . . . . 4067 1 183 . 1 1 27 27 LYS HE2 H 1 2.97 0.01 . 1 . . . . . . . . 4067 1 184 . 1 1 27 27 LYS HE3 H 1 2.97 0.01 . 1 . . . . . . . . 4067 1 185 . 1 1 27 27 LYS H H 1 7.67 0.01 . 1 . . . . . . . . 4067 1 186 . 1 1 28 28 LEU HA H 1 4.05 0.01 . 1 . . . . . . . . 4067 1 187 . 1 1 28 28 LEU HB2 H 1 1.60 0.01 . 2 . . . . . . . . 4067 1 188 . 1 1 28 28 LEU HB3 H 1 1.45 0.01 . 2 . . . . . . . . 4067 1 189 . 1 1 28 28 LEU HG H 1 1.57 0.01 . 1 . . . . . . . . 4067 1 190 . 1 1 28 28 LEU HD11 H 1 0.84 0.01 . 2 . . . . . . . . 4067 1 191 . 1 1 28 28 LEU HD12 H 1 0.84 0.01 . 2 . . . . . . . . 4067 1 192 . 1 1 28 28 LEU HD13 H 1 0.84 0.01 . 2 . . . . . . . . 4067 1 193 . 1 1 28 28 LEU HD21 H 1 0.80 0.01 . 2 . . . . . . . . 4067 1 194 . 1 1 28 28 LEU HD22 H 1 0.80 0.01 . 2 . . . . . . . . 4067 1 195 . 1 1 28 28 LEU HD23 H 1 0.80 0.01 . 2 . . . . . . . . 4067 1 196 . 1 1 28 28 LEU H H 1 8.29 0.01 . 1 . . . . . . . . 4067 1 197 . 1 1 29 29 ASP HA H 1 4.67 0.01 . 1 . . . . . . . . 4067 1 198 . 1 1 29 29 ASP HB2 H 1 3.09 0.01 . 2 . . . . . . . . 4067 1 199 . 1 1 29 29 ASP HB3 H 1 2.89 0.01 . 2 . . . . . . . . 4067 1 200 . 1 1 29 29 ASP H H 1 8.98 0.01 . 1 . . . . . . . . 4067 1 201 . 1 1 30 30 LYS HA H 1 4.53 0.01 . 1 . . . . . . . . 4067 1 202 . 1 1 30 30 LYS HB2 H 1 2.32 0.01 . 2 . . . . . . . . 4067 1 203 . 1 1 30 30 LYS HB3 H 1 2.24 0.01 . 2 . . . . . . . . 4067 1 204 . 1 1 30 30 LYS HG2 H 1 0.85 0.01 . 2 . . . . . . . . 4067 1 205 . 1 1 30 30 LYS HG3 H 1 1.19 0.01 . 2 . . . . . . . . 4067 1 206 . 1 1 30 30 LYS HD2 H 1 1.23 0.01 . 2 . . . . . . . . 4067 1 207 . 1 1 30 30 LYS HD3 H 1 1.53 0.01 . 2 . . . . . . . . 4067 1 208 . 1 1 30 30 LYS HE2 H 1 2.16 0.01 . 1 . . . . . . . . 4067 1 209 . 1 1 30 30 LYS HE3 H 1 2.16 0.01 . 1 . . . . . . . . 4067 1 210 . 1 1 30 30 LYS H H 1 6.65 0.01 . 1 . . . . . . . . 4067 1 211 . 1 1 31 31 HIS HA H 1 4.59 0.01 . 1 . . . . . . . . 4067 1 212 . 1 1 31 31 HIS HB2 H 1 3.58 0.01 . 2 . . . . . . . . 4067 1 213 . 1 1 31 31 HIS HB3 H 1 3.53 0.01 . 2 . . . . . . . . 4067 1 214 . 1 1 31 31 HIS HD2 H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 215 . 1 1 31 31 HIS HE1 H 1 7.23 0.01 . 1 . . . . . . . . 4067 1 216 . 1 1 31 31 HIS H H 1 7.03 0.01 . 1 . . . . . . . . 4067 1 217 . 1 1 32 32 ALA HA H 1 4.11 0.01 . 1 . . . . . . . . 4067 1 218 . 1 1 32 32 ALA HB1 H 1 0.53 0.01 . 1 . . . . . . . . 4067 1 219 . 1 1 32 32 ALA HB2 H 1 0.53 0.01 . 1 . . . . . . . . 4067 1 220 . 1 1 32 32 ALA HB3 H 1 0.53 0.01 . 1 . . . . . . . . 4067 1 221 . 1 1 32 32 ALA H H 1 7.69 0.01 . 1 . . . . . . . . 4067 1 222 . 1 1 33 33 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . 4067 1 223 . 1 1 33 33 ARG HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4067 1 224 . 1 1 33 33 ARG HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4067 1 225 . 1 1 33 33 ARG HG2 H 1 1.34 0.01 . 2 . . . . . . . . 4067 1 226 . 1 1 33 33 ARG HG3 H 1 1.43 0.01 . 2 . . . . . . . . 4067 1 227 . 1 1 33 33 ARG HD2 H 1 2.55 0.01 . 2 . . . . . . . . 4067 1 228 . 1 1 33 33 ARG HD3 H 1 2.67 0.01 . 2 . . . . . . . . 4067 1 229 . 1 1 33 33 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 4067 1 230 . 1 1 33 33 ARG HE H 1 6.99 0.01 . 1 . . . . . . . . 4067 1 231 . 1 1 33 33 ARG HH11 H 1 6.99 0.01 . 2 . . . . . . . . 4067 1 232 . 1 1 33 33 ARG HH12 H 1 6.99 0.01 . 2 . . . . . . . . 4067 1 233 . 1 1 33 33 ARG HH21 H 1 6.60 0.01 . 2 . . . . . . . . 4067 1 234 . 1 1 33 33 ARG HH22 H 1 6.60 0.01 . 2 . . . . . . . . 4067 1 235 . 1 1 34 34 SER HA H 1 4.63 0.01 . 1 . . . . . . . . 4067 1 236 . 1 1 34 34 SER HB2 H 1 4.14 0.01 . 2 . . . . . . . . 4067 1 237 . 1 1 34 34 SER HB3 H 1 3.98 0.01 . 2 . . . . . . . . 4067 1 238 . 1 1 34 34 SER H H 1 7.99 0.01 . 1 . . . . . . . . 4067 1 239 . 1 1 35 35 GLY HA2 H 1 4.84 0.01 . 2 . . . . . . . . 4067 1 240 . 1 1 35 35 GLY HA3 H 1 4.03 0.01 . 2 . . . . . . . . 4067 1 241 . 1 1 35 35 GLY H H 1 8.82 0.01 . 1 . . . . . . . . 4067 1 242 . 1 1 36 36 GLU HA H 1 4.29 0.01 . 1 . . . . . . . . 4067 1 243 . 1 1 36 36 GLU HB2 H 1 1.90 0.01 . 2 . . . . . . . . 4067 1 244 . 1 1 36 36 GLU HB3 H 1 2.02 0.01 . 2 . . . . . . . . 4067 1 245 . 1 1 36 36 GLU HG2 H 1 2.19 0.01 . 2 . . . . . . . . 4067 1 246 . 1 1 36 36 GLU HG3 H 1 2.11 0.01 . 2 . . . . . . . . 4067 1 247 . 1 1 36 36 GLU H H 1 8.29 0.01 . 1 . . . . . . . . 4067 1 248 . 1 1 37 37 CYS HA H 1 6.14 0.01 . 1 . . . . . . . . 4067 1 249 . 1 1 37 37 CYS HB2 H 1 3.67 0.01 . 2 . . . . . . . . 4067 1 250 . 1 1 37 37 CYS HB3 H 1 2.53 0.01 . 2 . . . . . . . . 4067 1 251 . 1 1 37 37 CYS H H 1 8.69 0.01 . 1 . . . . . . . . 4067 1 252 . 1 1 38 38 PHE HA H 1 4.73 0.01 . 1 . . . . . . . . 4067 1 253 . 1 1 38 38 PHE HB2 H 1 2.73 0.01 . 2 . . . . . . . . 4067 1 254 . 1 1 38 38 PHE HB3 H 1 3.14 0.01 . 2 . . . . . . . . 4067 1 255 . 1 1 38 38 PHE HD1 H 1 7.25 0.01 . 3 . . . . . . . . 4067 1 256 . 1 1 38 38 PHE HD2 H 1 7.25 0.01 . 3 . . . . . . . . 4067 1 257 . 1 1 38 38 PHE HE1 H 1 7.31 0.01 . 3 . . . . . . . . 4067 1 258 . 1 1 38 38 PHE HE2 H 1 7.31 0.01 . 3 . . . . . . . . 4067 1 259 . 1 1 38 38 PHE HZ H 1 7.20 0.01 . 1 . . . . . . . . 4067 1 260 . 1 1 38 38 PHE H H 1 9.12 0.01 . 1 . . . . . . . . 4067 1 261 . 1 1 39 39 TYR HA H 1 4.87 0.01 . 1 . . . . . . . . 4067 1 262 . 1 1 39 39 TYR HB2 H 1 2.86 0.01 . 1 . . . . . . . . 4067 1 263 . 1 1 39 39 TYR HB3 H 1 2.86 0.01 . 1 . . . . . . . . 4067 1 264 . 1 1 39 39 TYR HD1 H 1 6.89 0.01 . 3 . . . . . . . . 4067 1 265 . 1 1 39 39 TYR HD2 H 1 6.89 0.01 . 3 . . . . . . . . 4067 1 266 . 1 1 39 39 TYR HE1 H 1 6.79 0.01 . 3 . . . . . . . . 4067 1 267 . 1 1 39 39 TYR HE2 H 1 6.79 0.01 . 3 . . . . . . . . 4067 1 268 . 1 1 39 39 TYR H H 1 8.74 0.01 . 1 . . . . . . . . 4067 1 269 . 1 1 40 40 ASP HA H 1 4.77 0.01 . 1 . . . . . . . . 4067 1 270 . 1 1 40 40 ASP HB2 H 1 3.36 0.01 . 2 . . . . . . . . 4067 1 271 . 1 1 40 40 ASP HB3 H 1 2.83 0.01 . 2 . . . . . . . . 4067 1 272 . 1 1 40 40 ASP H H 1 8.63 0.01 . 1 . . . . . . . . 4067 1 273 . 1 1 41 41 GLU HA H 1 4.19 0.01 . 1 . . . . . . . . 4067 1 274 . 1 1 41 41 GLU HB2 H 1 2.18 0.01 . 1 . . . . . . . . 4067 1 275 . 1 1 41 41 GLU HB3 H 1 2.18 0.01 . 1 . . . . . . . . 4067 1 276 . 1 1 41 41 GLU HG2 H 1 2.51 0.01 . 2 . . . . . . . . 4067 1 277 . 1 1 41 41 GLU HG3 H 1 2.48 0.01 . 2 . . . . . . . . 4067 1 278 . 1 1 41 41 GLU H H 1 8.74 0.01 . 1 . . . . . . . . 4067 1 279 . 1 1 42 42 LYS HA H 1 4.38 0.01 . 1 . . . . . . . . 4067 1 280 . 1 1 42 42 LYS HB2 H 1 1.79 0.01 . 2 . . . . . . . . 4067 1 281 . 1 1 42 42 LYS HB3 H 1 2.06 0.01 . 2 . . . . . . . . 4067 1 282 . 1 1 42 42 LYS HG2 H 1 1.37 0.01 . 2 . . . . . . . . 4067 1 283 . 1 1 42 42 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 4067 1 284 . 1 1 42 42 LYS HD2 H 1 1.68 0.01 . 1 . . . . . . . . 4067 1 285 . 1 1 42 42 LYS HD3 H 1 1.68 0.01 . 1 . . . . . . . . 4067 1 286 . 1 1 42 42 LYS HE2 H 1 3.01 0.01 . 1 . . . . . . . . 4067 1 287 . 1 1 42 42 LYS HE3 H 1 3.01 0.01 . 1 . . . . . . . . 4067 1 288 . 1 1 42 42 LYS H H 1 8.03 0.01 . 1 . . . . . . . . 4067 1 289 . 1 1 43 43 ARG HA H 1 3.65 0.01 . 1 . . . . . . . . 4067 1 290 . 1 1 43 43 ARG HB2 H 1 2.05 0.01 . 1 . . . . . . . . 4067 1 291 . 1 1 43 43 ARG HB3 H 1 2.05 0.01 . 1 . . . . . . . . 4067 1 292 . 1 1 43 43 ARG HG2 H 1 1.46 0.01 . 2 . . . . . . . . 4067 1 293 . 1 1 43 43 ARG HG3 H 1 1.52 0.01 . 2 . . . . . . . . 4067 1 294 . 1 1 43 43 ARG HD2 H 1 3.04 0.01 . 1 . . . . . . . . 4067 1 295 . 1 1 43 43 ARG HD3 H 1 3.04 0.01 . 1 . . . . . . . . 4067 1 296 . 1 1 43 43 ARG H H 1 8.29 0.01 . 1 . . . . . . . . 4067 1 297 . 1 1 43 43 ARG HE H 1 6.94 0.01 . 1 . . . . . . . . 4067 1 298 . 1 1 44 44 ASN HA H 1 4.97 0.01 . 1 . . . . . . . . 4067 1 299 . 1 1 44 44 ASN HB2 H 1 2.89 0.01 . 2 . . . . . . . . 4067 1 300 . 1 1 44 44 ASN HB3 H 1 2.69 0.01 . 2 . . . . . . . . 4067 1 301 . 1 1 44 44 ASN H H 1 8.59 0.01 . 1 . . . . . . . . 4067 1 302 . 1 1 44 44 ASN HD21 H 1 8.04 0.01 . 2 . . . . . . . . 4067 1 303 . 1 1 44 44 ASN HD22 H 1 6.97 0.01 . 2 . . . . . . . . 4067 1 304 . 1 1 45 45 LEU HA H 1 4.22 0.01 . 1 . . . . . . . . 4067 1 305 . 1 1 45 45 LEU HB2 H 1 1.49 0.01 . 2 . . . . . . . . 4067 1 306 . 1 1 45 45 LEU HB3 H 1 1.29 0.01 . 2 . . . . . . . . 4067 1 307 . 1 1 45 45 LEU HG H 1 1.29 0.01 . 1 . . . . . . . . 4067 1 308 . 1 1 45 45 LEU HD11 H 1 0.32 0.01 . 2 . . . . . . . . 4067 1 309 . 1 1 45 45 LEU HD12 H 1 0.32 0.01 . 2 . . . . . . . . 4067 1 310 . 1 1 45 45 LEU HD13 H 1 0.32 0.01 . 2 . . . . . . . . 4067 1 311 . 1 1 45 45 LEU HD21 H 1 0.39 0.01 . 2 . . . . . . . . 4067 1 312 . 1 1 45 45 LEU HD22 H 1 0.39 0.01 . 2 . . . . . . . . 4067 1 313 . 1 1 45 45 LEU HD23 H 1 0.39 0.01 . 2 . . . . . . . . 4067 1 314 . 1 1 45 45 LEU H H 1 8.55 0.01 . 1 . . . . . . . . 4067 1 315 . 1 1 46 46 GLN HA H 1 4.77 0.01 . 1 . . . . . . . . 4067 1 316 . 1 1 46 46 GLN HB2 H 1 1.89 0.01 . 2 . . . . . . . . 4067 1 317 . 1 1 46 46 GLN HB3 H 1 2.29 0.01 . 2 . . . . . . . . 4067 1 318 . 1 1 46 46 GLN HG2 H 1 2.04 0.01 . 1 . . . . . . . . 4067 1 319 . 1 1 46 46 GLN HG3 H 1 2.04 0.01 . 1 . . . . . . . . 4067 1 320 . 1 1 46 46 GLN H H 1 8.56 0.01 . 1 . . . . . . . . 4067 1 321 . 1 1 46 46 GLN HE21 H 1 7.44 0.01 . 2 . . . . . . . . 4067 1 322 . 1 1 46 46 GLN HE22 H 1 6.72 0.01 . 2 . . . . . . . . 4067 1 323 . 1 1 47 47 CYS HA H 1 4.81 0.01 . 1 . . . . . . . . 4067 1 324 . 1 1 47 47 CYS HB2 H 1 1.70 0.01 . 2 . . . . . . . . 4067 1 325 . 1 1 47 47 CYS HB3 H 1 2.53 0.01 . 2 . . . . . . . . 4067 1 326 . 1 1 47 47 CYS H H 1 9.28 0.01 . 1 . . . . . . . . 4067 1 327 . 1 1 48 48 ILE HA H 1 4.34 0.01 . 1 . . . . . . . . 4067 1 328 . 1 1 48 48 ILE HB H 1 2.15 0.01 . 1 . . . . . . . . 4067 1 329 . 1 1 48 48 ILE HG12 H 1 1.59 0.01 . 2 . . . . . . . . 4067 1 330 . 1 1 48 48 ILE HG13 H 1 1.17 0.01 . 2 . . . . . . . . 4067 1 331 . 1 1 48 48 ILE HG21 H 1 0.71 0.01 . 1 . . . . . . . . 4067 1 332 . 1 1 48 48 ILE HG22 H 1 0.71 0.01 . 1 . . . . . . . . 4067 1 333 . 1 1 48 48 ILE HG23 H 1 0.71 0.01 . 1 . . . . . . . . 4067 1 334 . 1 1 48 48 ILE HD11 H 1 0.73 0.01 . 1 . . . . . . . . 4067 1 335 . 1 1 48 48 ILE HD12 H 1 0.73 0.01 . 1 . . . . . . . . 4067 1 336 . 1 1 48 48 ILE HD13 H 1 0.73 0.01 . 1 . . . . . . . . 4067 1 337 . 1 1 48 48 ILE H H 1 8.69 0.01 . 1 . . . . . . . . 4067 1 338 . 1 1 49 49 CYS HA H 1 5.28 0.01 . 1 . . . . . . . . 4067 1 339 . 1 1 49 49 CYS HB2 H 1 2.66 0.01 . 2 . . . . . . . . 4067 1 340 . 1 1 49 49 CYS HB3 H 1 2.58 0.01 . 2 . . . . . . . . 4067 1 341 . 1 1 49 49 CYS H H 1 8.56 0.01 . 1 . . . . . . . . 4067 1 342 . 1 1 50 50 ASP HA H 1 5.49 0.01 . 1 . . . . . . . . 4067 1 343 . 1 1 50 50 ASP HB2 H 1 3.17 0.01 . 2 . . . . . . . . 4067 1 344 . 1 1 50 50 ASP HB3 H 1 2.47 0.01 . 2 . . . . . . . . 4067 1 345 . 1 1 50 50 ASP H H 1 8.89 0.01 . 1 . . . . . . . . 4067 1 346 . 1 1 51 51 TYR HA H 1 4.23 0.01 . 1 . . . . . . . . 4067 1 347 . 1 1 51 51 TYR HB2 H 1 2.92 0.01 . 2 . . . . . . . . 4067 1 348 . 1 1 51 51 TYR HB3 H 1 3.45 0.01 . 2 . . . . . . . . 4067 1 349 . 1 1 51 51 TYR HD1 H 1 7.32 0.01 . 3 . . . . . . . . 4067 1 350 . 1 1 51 51 TYR HD2 H 1 7.32 0.01 . 3 . . . . . . . . 4067 1 351 . 1 1 51 51 TYR HE1 H 1 6.72 0.01 . 3 . . . . . . . . 4067 1 352 . 1 1 51 51 TYR HE2 H 1 6.72 0.01 . 3 . . . . . . . . 4067 1 353 . 1 1 51 51 TYR H H 1 9.84 0.01 . 1 . . . . . . . . 4067 1 354 . 1 1 52 52 CYS HA H 1 4.49 0.01 . 1 . . . . . . . . 4067 1 355 . 1 1 52 52 CYS HB2 H 1 3.01 0.01 . 2 . . . . . . . . 4067 1 356 . 1 1 52 52 CYS HB3 H 1 3.56 0.01 . 2 . . . . . . . . 4067 1 357 . 1 1 52 52 CYS H H 1 9.03 0.01 . 1 . . . . . . . . 4067 1 358 . 1 1 53 53 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 4067 1 359 . 1 1 53 53 GLU HB2 H 1 1.84 0.01 . 2 . . . . . . . . 4067 1 360 . 1 1 53 53 GLU HB3 H 1 2.04 0.01 . 2 . . . . . . . . 4067 1 361 . 1 1 53 53 GLU HG2 H 1 2.27 0.01 . 2 . . . . . . . . 4067 1 362 . 1 1 53 53 GLU HG3 H 1 2.35 0.01 . 2 . . . . . . . . 4067 1 363 . 1 1 53 53 GLU H H 1 8.45 0.01 . 1 . . . . . . . . 4067 1 364 . 1 1 54 54 TYR HA H 1 4.31 0.01 . 1 . . . . . . . . 4067 1 365 . 1 1 54 54 TYR HB2 H 1 2.85 0.01 . 2 . . . . . . . . 4067 1 366 . 1 1 54 54 TYR HB3 H 1 3.12 0.01 . 2 . . . . . . . . 4067 1 367 . 1 1 54 54 TYR HD1 H 1 7.14 0.01 . 3 . . . . . . . . 4067 1 368 . 1 1 54 54 TYR HD2 H 1 7.14 0.01 . 3 . . . . . . . . 4067 1 369 . 1 1 54 54 TYR HE1 H 1 6.85 0.01 . 3 . . . . . . . . 4067 1 370 . 1 1 54 54 TYR HE2 H 1 6.85 0.01 . 3 . . . . . . . . 4067 1 371 . 1 1 54 54 TYR H H 1 7.69 0.01 . 1 . . . . . . . . 4067 1 stop_ save_ save_chemical_shift_assignment_brazzein_ph52t310 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_brazzein_ph52t310 _Assigned_chem_shift_list.Entry_ID 4067 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_set_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 $sample_2 . 4067 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA HA H 1 4.366 0.01 . 1 . . . . . . . . 4067 2 2 . 1 1 1 1 PCA HB2 H 1 2.056 0.01 . 2 . . . . . . . . 4067 2 3 . 1 1 1 1 PCA HB3 H 1 2.526 0.01 . 2 . . . . . . . . 4067 2 4 . 1 1 1 1 PCA HG2 H 1 2.426 0.01 . 1 . . . . . . . . 4067 2 5 . 1 1 1 1 PCA HG3 H 1 2.426 0.01 . 1 . . . . . . . . 4067 2 6 . 1 1 2 2 ASP H H 1 8.416 0.01 . 1 . . . . . . . . 4067 2 7 . 1 1 2 2 ASP HA H 1 4.606 0.01 . 1 . . . . . . . . 4067 2 8 . 1 1 2 2 ASP HB2 H 1 2.656 0.01 . 2 . . . . . . . . 4067 2 9 . 1 1 2 2 ASP HB3 H 1 2.776 0.01 . 2 . . . . . . . . 4067 2 10 . 1 1 3 3 LYS H H 1 8.386 0.01 . 1 . . . . . . . . 4067 2 11 . 1 1 3 3 LYS HA H 1 4.306 0.01 . 1 . . . . . . . . 4067 2 12 . 1 1 3 3 LYS HB2 H 1 1.776 0.01 . 2 . . . . . . . . 4067 2 13 . 1 1 3 3 LYS HB3 H 1 1.886 0.01 . 2 . . . . . . . . 4067 2 14 . 1 1 3 3 LYS HD2 H 1 1.686 0.01 . 1 . . . . . . . . 4067 2 15 . 1 1 3 3 LYS HD3 H 1 1.686 0.01 . 1 . . . . . . . . 4067 2 16 . 1 1 3 3 LYS HE2 H 1 3.006 0.01 . 1 . . . . . . . . 4067 2 17 . 1 1 3 3 LYS HE3 H 1 3.006 0.01 . 1 . . . . . . . . 4067 2 18 . 1 1 3 3 LYS HG2 H 1 1.446 0.01 . 1 . . . . . . . . 4067 2 19 . 1 1 3 3 LYS HG3 H 1 1.446 0.01 . 1 . . . . . . . . 4067 2 20 . 1 1 4 4 CYS H H 1 8.496 0.01 . 1 . . . . . . . . 4067 2 21 . 1 1 4 4 CYS HA H 1 4.656 0.01 . 1 . . . . . . . . 4067 2 22 . 1 1 4 4 CYS HB2 H 1 3.056 0.01 . 1 . . . . . . . . 4067 2 23 . 1 1 4 4 CYS HB3 H 1 3.346 0.01 . 1 . . . . . . . . 4067 2 24 . 1 1 5 5 LYS H H 1 7.916 0.01 . 1 . . . . . . . . 4067 2 25 . 1 1 5 5 LYS HA H 1 5.536 0.01 . 1 . . . . . . . . 4067 2 26 . 1 1 5 5 LYS HB2 H 1 1.746 0.01 . 1 . . . . . . . . 4067 2 27 . 1 1 5 5 LYS HB3 H 1 1.746 0.01 . 1 . . . . . . . . 4067 2 28 . 1 1 5 5 LYS HD2 H 1 1.506 0.01 . 1 . . . . . . . . 4067 2 29 . 1 1 5 5 LYS HD3 H 1 1.506 0.01 . 1 . . . . . . . . 4067 2 30 . 1 1 5 5 LYS HE2 H 1 2.876 0.01 . 1 . . . . . . . . 4067 2 31 . 1 1 5 5 LYS HE3 H 1 2.876 0.01 . 1 . . . . . . . . 4067 2 32 . 1 1 5 5 LYS HG2 H 1 1.346 0.01 . 2 . . . . . . . . 4067 2 33 . 1 1 5 5 LYS HG3 H 1 1.306 0.01 . 2 . . . . . . . . 4067 2 34 . 1 1 6 6 LYS H H 1 8.956 0.01 . 1 . . . . . . . . 4067 2 35 . 1 1 6 6 LYS HA H 1 4.736 0.01 . 1 . . . . . . . . 4067 2 36 . 1 1 6 6 LYS HB2 H 1 1.796 0.01 . 2 . . . . . . . . 4067 2 37 . 1 1 6 6 LYS HB3 H 1 1.886 0.01 . 2 . . . . . . . . 4067 2 38 . 1 1 6 6 LYS HD2 H 1 1.456 0.01 . 2 . . . . . . . . 4067 2 39 . 1 1 6 6 LYS HD3 H 1 1.646 0.01 . 2 . . . . . . . . 4067 2 40 . 1 1 6 6 LYS HE2 H 1 2.806 0.01 . 1 . . . . . . . . 4067 2 41 . 1 1 6 6 LYS HE3 H 1 2.806 0.01 . 1 . . . . . . . . 4067 2 42 . 1 1 6 6 LYS HG2 H 1 1.356 0.01 . 1 . . . . . . . . 4067 2 43 . 1 1 6 6 LYS HG3 H 1 1.356 0.01 . 1 . . . . . . . . 4067 2 44 . 1 1 7 7 VAL H H 1 8.816 0.01 . 1 . . . . . . . . 4067 2 45 . 1 1 7 7 VAL HA H 1 3.976 0.01 . 1 . . . . . . . . 4067 2 46 . 1 1 7 7 VAL HB H 1 2.036 0.01 . 1 . . . . . . . . 4067 2 47 . 1 1 7 7 VAL HG11 H 1 1.036 0.01 . 1 . . . . . . . . 4067 2 48 . 1 1 7 7 VAL HG12 H 1 1.036 0.01 . 1 . . . . . . . . 4067 2 49 . 1 1 7 7 VAL HG13 H 1 1.036 0.01 . 1 . . . . . . . . 4067 2 50 . 1 1 7 7 VAL HG21 H 1 0.906 0.01 . 1 . . . . . . . . 4067 2 51 . 1 1 7 7 VAL HG22 H 1 0.906 0.01 . 1 . . . . . . . . 4067 2 52 . 1 1 7 7 VAL HG23 H 1 0.906 0.01 . 1 . . . . . . . . 4067 2 53 . 1 1 8 8 TYR H H 1 9.216 0.01 . 1 . . . . . . . . 4067 2 54 . 1 1 8 8 TYR HA H 1 4.406 0.01 . 1 . . . . . . . . 4067 2 55 . 1 1 8 8 TYR HB2 H 1 3.096 0.01 . 2 . . . . . . . . 4067 2 56 . 1 1 8 8 TYR HB3 H 1 2.726 0.01 . 2 . . . . . . . . 4067 2 57 . 1 1 8 8 TYR HD1 H 1 6.926 0.01 . 1 . . . . . . . . 4067 2 58 . 1 1 8 8 TYR HD2 H 1 6.926 0.01 . 1 . . . . . . . . 4067 2 59 . 1 1 8 8 TYR HE1 H 1 6.816 0.01 . 1 . . . . . . . . 4067 2 60 . 1 1 8 8 TYR HE2 H 1 6.816 0.01 . 1 . . . . . . . . 4067 2 61 . 1 1 9 9 GLU H H 1 8.996 0.01 . 1 . . . . . . . . 4067 2 62 . 1 1 9 9 GLU HA H 1 4.156 0.01 . 1 . . . . . . . . 4067 2 63 . 1 1 9 9 GLU HB2 H 1 2.006 0.01 . 2 . . . . . . . . 4067 2 64 . 1 1 9 9 GLU HB3 H 1 2.066 0.01 . 2 . . . . . . . . 4067 2 65 . 1 1 9 9 GLU HG2 H 1 2.396 0.01 . 1 . . . . . . . . 4067 2 66 . 1 1 9 9 GLU HG3 H 1 2.396 0.01 . 1 . . . . . . . . 4067 2 67 . 1 1 10 10 ASN H H 1 9.256 0.01 . 1 . . . . . . . . 4067 2 68 . 1 1 10 10 ASN HA H 1 4.396 0.01 . 1 . . . . . . . . 4067 2 69 . 1 1 10 10 ASN HB2 H 1 3.096 0.01 . 2 . . . . . . . . 4067 2 70 . 1 1 10 10 ASN HB3 H 1 3.016 0.01 . 2 . . . . . . . . 4067 2 71 . 1 1 10 10 ASN HD21 H 1 7.606 0.01 . 2 . . . . . . . . 4067 2 72 . 1 1 10 10 ASN HD22 H 1 6.956 0.01 . 2 . . . . . . . . 4067 2 73 . 1 1 11 11 TYR H H 1 7.506 0.01 . 1 . . . . . . . . 4067 2 74 . 1 1 11 11 TYR HA H 1 4.176 0.01 . 1 . . . . . . . . 4067 2 75 . 1 1 11 11 TYR HB2 H 1 2.826 0.01 . 2 . . . . . . . . 4067 2 76 . 1 1 11 11 TYR HB3 H 1 2.746 0.01 . 2 . . . . . . . . 4067 2 77 . 1 1 12 12 PRO HA H 1 4.456 0.01 . 1 . . . . . . . . 4067 2 78 . 1 1 12 12 PRO HB2 H 1 2.076 0.01 . 2 . . . . . . . . 4067 2 79 . 1 1 12 12 PRO HB3 H 1 1.756 0.01 . 2 . . . . . . . . 4067 2 80 . 1 1 12 12 PRO HD2 H 1 3.516 0.01 . 2 . . . . . . . . 4067 2 81 . 1 1 12 12 PRO HD3 H 1 2.136 0.01 . 2 . . . . . . . . 4067 2 82 . 1 1 12 12 PRO HG2 H 1 1.606 0.01 . 2 . . . . . . . . 4067 2 83 . 1 1 12 12 PRO HG3 H 1 1.756 0.01 . 2 . . . . . . . . 4067 2 84 . 1 1 13 13 VAL H H 1 8.086 0.01 . 1 . . . . . . . . 4067 2 85 . 1 1 13 13 VAL HA H 1 3.806 0.01 . 1 . . . . . . . . 4067 2 86 . 1 1 13 13 VAL HB H 1 2.206 0.01 . 1 . . . . . . . . 4067 2 87 . 1 1 13 13 VAL HG11 H 1 1.096 0.01 . 1 . . . . . . . . 4067 2 88 . 1 1 13 13 VAL HG12 H 1 1.096 0.01 . 1 . . . . . . . . 4067 2 89 . 1 1 13 13 VAL HG13 H 1 1.096 0.01 . 1 . . . . . . . . 4067 2 90 . 1 1 13 13 VAL HG21 H 1 1.096 0.01 . 1 . . . . . . . . 4067 2 91 . 1 1 13 13 VAL HG22 H 1 1.096 0.01 . 1 . . . . . . . . 4067 2 92 . 1 1 13 13 VAL HG23 H 1 1.096 0.01 . 1 . . . . . . . . 4067 2 93 . 1 1 14 14 SER H H 1 8.386 0.01 . 1 . . . . . . . . 4067 2 94 . 1 1 14 14 SER HA H 1 4.146 0.01 . 1 . . . . . . . . 4067 2 95 . 1 1 14 14 SER HB2 H 1 3.846 0.01 . 2 . . . . . . . . 4067 2 96 . 1 1 14 14 SER HB3 H 1 3.866 0.01 . 2 . . . . . . . . 4067 2 97 . 1 1 15 15 LYS H H 1 7.846 0.01 . 1 . . . . . . . . 4067 2 98 . 1 1 15 15 LYS HA H 1 4.046 0.01 . 1 . . . . . . . . 4067 2 99 . 1 1 15 15 LYS HB2 H 1 1.826 0.01 . 2 . . . . . . . . 4067 2 100 . 1 1 15 15 LYS HB3 H 1 1.906 0.01 . 2 . . . . . . . . 4067 2 101 . 1 1 15 15 LYS HD2 H 1 1.326 0.01 . 2 . . . . . . . . 4067 2 102 . 1 1 15 15 LYS HD3 H 1 1.456 0.01 . 2 . . . . . . . . 4067 2 103 . 1 1 15 15 LYS HE2 H 1 2.666 0.01 . 2 . . . . . . . . 4067 2 104 . 1 1 15 15 LYS HE3 H 1 2.726 0.01 . 2 . . . . . . . . 4067 2 105 . 1 1 15 15 LYS HG2 H 1 1.196 0.01 . 2 . . . . . . . . 4067 2 106 . 1 1 15 15 LYS HG3 H 1 1.406 0.01 . 2 . . . . . . . . 4067 2 107 . 1 1 16 16 CYS H H 1 7.856 0.01 . 1 . . . . . . . . 4067 2 108 . 1 1 16 16 CYS HA H 1 4.756 0.01 . 1 . . . . . . . . 4067 2 109 . 1 1 16 16 CYS HB2 H 1 3.206 0.01 . 1 . . . . . . . . 4067 2 110 . 1 1 16 16 CYS HB3 H 1 3.006 0.01 . 1 . . . . . . . . 4067 2 111 . 1 1 17 17 GLN H H 1 7.376 0.01 . 1 . . . . . . . . 4067 2 112 . 1 1 17 17 GLN HA H 1 4.216 0.01 . 1 . . . . . . . . 4067 2 113 . 1 1 17 17 GLN HB2 H 1 2.006 0.01 . 1 . . . . . . . . 4067 2 114 . 1 1 17 17 GLN HB3 H 1 2.256 0.01 . 1 . . . . . . . . 4067 2 115 . 1 1 17 17 GLN HG2 H 1 2.366 0.01 . 2 . . . . . . . . 4067 2 116 . 1 1 17 17 GLN HG3 H 1 2.416 0.01 . 2 . . . . . . . . 4067 2 117 . 1 1 18 18 LEU H H 1 7.296 0.01 . 1 . . . . . . . . 4067 2 118 . 1 1 18 18 LEU HA H 1 4.506 0.01 . 1 . . . . . . . . 4067 2 119 . 1 1 18 18 LEU HB2 H 1 1.936 0.01 . 1 . . . . . . . . 4067 2 120 . 1 1 18 18 LEU HB3 H 1 1.576 0.01 . 1 . . . . . . . . 4067 2 121 . 1 1 18 18 LEU HD11 H 1 0.926 0.01 . 2 . . . . . . . . 4067 2 122 . 1 1 18 18 LEU HD12 H 1 0.926 0.01 . 2 . . . . . . . . 4067 2 123 . 1 1 18 18 LEU HD13 H 1 0.926 0.01 . 2 . . . . . . . . 4067 2 124 . 1 1 18 18 LEU HD21 H 1 0.876 0.01 . 2 . . . . . . . . 4067 2 125 . 1 1 18 18 LEU HD22 H 1 0.876 0.01 . 2 . . . . . . . . 4067 2 126 . 1 1 18 18 LEU HD23 H 1 0.876 0.01 . 2 . . . . . . . . 4067 2 127 . 1 1 18 18 LEU HG H 1 1.676 0.01 . 1 . . . . . . . . 4067 2 128 . 1 1 19 19 ALA H H 1 8.546 0.01 . 1 . . . . . . . . 4067 2 129 . 1 1 19 19 ALA HA H 1 4.136 0.01 . 1 . . . . . . . . 4067 2 130 . 1 1 19 19 ALA HB1 H 1 1.376 0.01 . 1 . . . . . . . . 4067 2 131 . 1 1 19 19 ALA HB2 H 1 1.376 0.01 . 1 . . . . . . . . 4067 2 132 . 1 1 19 19 ALA HB3 H 1 1.376 0.01 . 1 . . . . . . . . 4067 2 133 . 1 1 20 20 ASN H H 1 9.046 0.01 . 1 . . . . . . . . 4067 2 134 . 1 1 20 20 ASN HA H 1 4.656 0.01 . 1 . . . . . . . . 4067 2 135 . 1 1 20 20 ASN HB2 H 1 2.816 0.01 . 2 . . . . . . . . 4067 2 136 . 1 1 20 20 ASN HB3 H 1 2.956 0.01 . 2 . . . . . . . . 4067 2 137 . 1 1 20 20 ASN HD21 H 1 7.596 0.01 . 2 . . . . . . . . 4067 2 138 . 1 1 20 20 ASN HD22 H 1 7.056 0.01 . 2 . . . . . . . . 4067 2 139 . 1 1 21 21 GLN H H 1 7.666 0.01 . 1 . . . . . . . . 4067 2 140 . 1 1 21 21 GLN HA H 1 3.856 0.01 . 1 . . . . . . . . 4067 2 141 . 1 1 21 21 GLN HB2 H 1 2.436 0.01 . 2 . . . . . . . . 4067 2 142 . 1 1 21 21 GLN HB3 H 1 2.056 0.01 . 2 . . . . . . . . 4067 2 143 . 1 1 21 21 GLN HE21 H 1 7.996 0.01 . 2 . . . . . . . . 4067 2 144 . 1 1 21 21 GLN HE22 H 1 6.726 0.01 . 2 . . . . . . . . 4067 2 145 . 1 1 21 21 GLN HG2 H 1 2.646 0.01 . 2 . . . . . . . . 4067 2 146 . 1 1 21 21 GLN HG3 H 1 2.256 0.01 . 2 . . . . . . . . 4067 2 147 . 1 1 22 22 CYS H H 1 8.466 0.01 . 1 . . . . . . . . 4067 2 148 . 1 1 22 22 CYS HA H 1 4.306 0.01 . 1 . . . . . . . . 4067 2 149 . 1 1 22 22 CYS HB2 H 1 2.516 0.01 . 2 . . . . . . . . 4067 2 150 . 1 1 22 22 CYS HB3 H 1 2.846 0.01 . 2 . . . . . . . . 4067 2 151 . 1 1 23 23 ASN H H 1 7.946 0.01 . 1 . . . . . . . . 4067 2 152 . 1 1 23 23 ASN HA H 1 3.836 0.01 . 1 . . . . . . . . 4067 2 153 . 1 1 23 23 ASN HB2 H 1 3.036 0.01 . 1 . . . . . . . . 4067 2 154 . 1 1 23 23 ASN HB3 H 1 2.726 0.01 . 1 . . . . . . . . 4067 2 155 . 1 1 23 23 ASN HD21 H 1 7.406 0.01 . 2 . . . . . . . . 4067 2 156 . 1 1 23 23 ASN HD22 H 1 6.766 0.01 . 2 . . . . . . . . 4067 2 157 . 1 1 24 24 TYR H H 1 8.096 0.01 . 1 . . . . . . . . 4067 2 158 . 1 1 24 24 TYR HA H 1 3.956 0.01 . 1 . . . . . . . . 4067 2 159 . 1 1 24 24 TYR HB2 H 1 3.126 0.01 . 2 . . . . . . . . 4067 2 160 . 1 1 24 24 TYR HB3 H 1 3.196 0.01 . 2 . . . . . . . . 4067 2 161 . 1 1 24 24 TYR HD1 H 1 7.206 0.01 . 1 . . . . . . . . 4067 2 162 . 1 1 24 24 TYR HD2 H 1 7.206 0.01 . 1 . . . . . . . . 4067 2 163 . 1 1 24 24 TYR HE1 H 1 6.846 0.01 . 1 . . . . . . . . 4067 2 164 . 1 1 24 24 TYR HE2 H 1 6.846 0.01 . 1 . . . . . . . . 4067 2 165 . 1 1 25 25 ASP H H 1 9.066 0.01 . 1 . . . . . . . . 4067 2 166 . 1 1 25 25 ASP HA H 1 4.646 0.01 . 1 . . . . . . . . 4067 2 167 . 1 1 25 25 ASP HB2 H 1 2.826 0.01 . 1 . . . . . . . . 4067 2 168 . 1 1 25 25 ASP HB3 H 1 3.166 0.01 . 1 . . . . . . . . 4067 2 169 . 1 1 26 26 CYS H H 1 9.296 0.01 . 1 . . . . . . . . 4067 2 170 . 1 1 26 26 CYS HA H 1 4.136 0.01 . 1 . . . . . . . . 4067 2 171 . 1 1 26 26 CYS HB2 H 1 2.896 0.01 . 1 . . . . . . . . 4067 2 172 . 1 1 26 26 CYS HB3 H 1 2.306 0.01 . 1 . . . . . . . . 4067 2 173 . 1 1 27 27 LYS H H 1 7.666 0.01 . 1 . . . . . . . . 4067 2 174 . 1 1 27 27 LYS HA H 1 4.096 0.01 . 1 . . . . . . . . 4067 2 175 . 1 1 27 27 LYS HB2 H 1 1.436 0.01 . 1 . . . . . . . . 4067 2 176 . 1 1 27 27 LYS HB3 H 1 1.706 0.01 . 1 . . . . . . . . 4067 2 177 . 1 1 27 27 LYS HD2 H 1 1.556 0.01 . 2 . . . . . . . . 4067 2 178 . 1 1 27 27 LYS HD3 H 1 1.656 0.01 . 2 . . . . . . . . 4067 2 179 . 1 1 27 27 LYS HE2 H 1 2.986 0.01 . 1 . . . . . . . . 4067 2 180 . 1 1 27 27 LYS HE3 H 1 2.986 0.01 . 1 . . . . . . . . 4067 2 181 . 1 1 27 27 LYS HG2 H 1 1.126 0.01 . 1 . . . . . . . . 4067 2 182 . 1 1 27 27 LYS HG3 H 1 1.126 0.01 . 1 . . . . . . . . 4067 2 183 . 1 1 28 28 LEU H H 1 8.266 0.01 . 1 . . . . . . . . 4067 2 184 . 1 1 28 28 LEU HA H 1 4.066 0.01 . 1 . . . . . . . . 4067 2 185 . 1 1 28 28 LEU HB2 H 1 1.646 0.01 . 2 . . . . . . . . 4067 2 186 . 1 1 28 28 LEU HB3 H 1 1.506 0.01 . 2 . . . . . . . . 4067 2 187 . 1 1 28 28 LEU HD11 H 1 0.836 0.01 . 2 . . . . . . . . 4067 2 188 . 1 1 28 28 LEU HD12 H 1 0.836 0.01 . 2 . . . . . . . . 4067 2 189 . 1 1 28 28 LEU HD13 H 1 0.836 0.01 . 2 . . . . . . . . 4067 2 190 . 1 1 28 28 LEU HD21 H 1 0.796 0.01 . 2 . . . . . . . . 4067 2 191 . 1 1 28 28 LEU HD22 H 1 0.796 0.01 . 2 . . . . . . . . 4067 2 192 . 1 1 28 28 LEU HD23 H 1 0.796 0.01 . 2 . . . . . . . . 4067 2 193 . 1 1 28 28 LEU HG H 1 1.596 0.01 . 1 . . . . . . . . 4067 2 194 . 1 1 29 29 ASP H H 1 8.986 0.01 . 1 . . . . . . . . 4067 2 195 . 1 1 29 29 ASP HA H 1 4.506 0.01 . 1 . . . . . . . . 4067 2 196 . 1 1 29 29 ASP HB2 H 1 3.016 0.01 . 1 . . . . . . . . 4067 2 197 . 1 1 29 29 ASP HB3 H 1 2.816 0.01 . 1 . . . . . . . . 4067 2 198 . 1 1 30 30 LYS H H 1 6.636 0.01 . 1 . . . . . . . . 4067 2 199 . 1 1 30 30 LYS HA H 1 4.506 0.01 . 1 . . . . . . . . 4067 2 200 . 1 1 30 30 LYS HB2 H 1 2.336 0.01 . 2 . . . . . . . . 4067 2 201 . 1 1 30 30 LYS HB3 H 1 2.246 0.01 . 2 . . . . . . . . 4067 2 202 . 1 1 30 30 LYS HD2 H 1 1.246 0.01 . 2 . . . . . . . . 4067 2 203 . 1 1 30 30 LYS HD3 H 1 1.546 0.01 . 2 . . . . . . . . 4067 2 204 . 1 1 30 30 LYS HE2 H 1 2.176 0.01 . 1 . . . . . . . . 4067 2 205 . 1 1 30 30 LYS HE3 H 1 2.176 0.01 . 1 . . . . . . . . 4067 2 206 . 1 1 30 30 LYS HG2 H 1 0.856 0.01 . 2 . . . . . . . . 4067 2 207 . 1 1 30 30 LYS HG3 H 1 1.226 0.01 . 2 . . . . . . . . 4067 2 208 . 1 1 31 31 HIS H H 1 7.046 0.01 . 1 . . . . . . . . 4067 2 209 . 1 1 31 31 HIS HA H 1 4.576 0.01 . 1 . . . . . . . . 4067 2 210 . 1 1 31 31 HIS HB2 H 1 3.556 0.01 . 2 . . . . . . . . 4067 2 211 . 1 1 31 31 HIS HB3 H 1 3.516 0.01 . 2 . . . . . . . . 4067 2 212 . 1 1 31 31 HIS HD2 H 1 8.596 0.01 . 2 . . . . . . . . 4067 2 213 . 1 1 31 31 HIS HE1 H 1 7.226 0.01 . 2 . . . . . . . . 4067 2 214 . 1 1 32 32 ALA H H 1 7.666 0.01 . 1 . . . . . . . . 4067 2 215 . 1 1 32 32 ALA HA H 1 4.096 0.01 . 1 . . . . . . . . 4067 2 216 . 1 1 32 32 ALA HB1 H 1 0.546 0.01 . 1 . . . . . . . . 4067 2 217 . 1 1 32 32 ALA HB2 H 1 0.546 0.01 . 1 . . . . . . . . 4067 2 218 . 1 1 32 32 ALA HB3 H 1 0.546 0.01 . 1 . . . . . . . . 4067 2 219 . 1 1 33 33 ARG H H 1 8.256 0.01 . 1 . . . . . . . . 4067 2 220 . 1 1 33 33 ARG HA H 1 4.156 0.01 . 1 . . . . . . . . 4067 2 221 . 1 1 33 33 ARG HB2 H 1 1.506 0.01 . 2 . . . . . . . . 4067 2 222 . 1 1 33 33 ARG HB3 H 1 1.406 0.01 . 2 . . . . . . . . 4067 2 223 . 1 1 33 33 ARG HD2 H 1 2.456 0.01 . 2 . . . . . . . . 4067 2 224 . 1 1 33 33 ARG HD3 H 1 2.636 0.01 . 2 . . . . . . . . 4067 2 225 . 1 1 33 33 ARG HE H 1 6.976 0.01 . 1 . . . . . . . . 4067 2 226 . 1 1 33 33 ARG HG2 H 1 1.316 0.01 . 2 . . . . . . . . 4067 2 227 . 1 1 33 33 ARG HG3 H 1 1.446 0.01 . 2 . . . . . . . . 4067 2 228 . 1 1 34 34 SER H H 1 8.006 0.01 . 1 . . . . . . . . 4067 2 229 . 1 1 34 34 SER HA H 1 4.606 0.01 . 1 . . . . . . . . 4067 2 230 . 1 1 34 34 SER HB2 H 1 3.976 0.01 . 2 . . . . . . . . 4067 2 231 . 1 1 34 34 SER HB3 H 1 4.126 0.01 . 2 . . . . . . . . 4067 2 232 . 1 1 35 35 GLY H H 1 8.606 0.01 . 1 . . . . . . . . 4067 2 233 . 1 1 35 35 GLY HA2 H 1 4.816 0.01 . 2 . . . . . . . . 4067 2 234 . 1 1 35 35 GLY HA3 H 1 4.036 0.01 . 2 . . . . . . . . 4067 2 235 . 1 1 36 36 GLU H H 1 8.276 0.01 . 1 . . . . . . . . 4067 2 236 . 1 1 36 36 GLU HA H 1 4.266 0.01 . 1 . . . . . . . . 4067 2 237 . 1 1 36 36 GLU HB2 H 1 1.846 0.01 . 2 . . . . . . . . 4067 2 238 . 1 1 36 36 GLU HB3 H 1 2.026 0.01 . 2 . . . . . . . . 4067 2 239 . 1 1 36 36 GLU HG2 H 1 2.146 0.01 . 1 . . . . . . . . 4067 2 240 . 1 1 36 36 GLU HG3 H 1 2.146 0.01 . 1 . . . . . . . . 4067 2 241 . 1 1 37 37 CYS H H 1 8.776 0.01 . 1 . . . . . . . . 4067 2 242 . 1 1 37 37 CYS HA H 1 6.126 0.01 . 1 . . . . . . . . 4067 2 243 . 1 1 37 37 CYS HB2 H 1 3.676 0.01 . 1 . . . . . . . . 4067 2 244 . 1 1 37 37 CYS HB3 H 1 2.516 0.01 . 1 . . . . . . . . 4067 2 245 . 1 1 38 38 PHE H H 1 9.036 0.01 . 1 . . . . . . . . 4067 2 246 . 1 1 38 38 PHE HA H 1 4.726 0.01 . 1 . . . . . . . . 4067 2 247 . 1 1 38 38 PHE HB2 H 1 2.736 0.01 . 2 . . . . . . . . 4067 2 248 . 1 1 38 38 PHE HB3 H 1 3.146 0.01 . 2 . . . . . . . . 4067 2 249 . 1 1 38 38 PHE HD1 H 1 7.246 0.01 . 1 . . . . . . . . 4067 2 250 . 1 1 38 38 PHE HD2 H 1 7.246 0.01 . 1 . . . . . . . . 4067 2 251 . 1 1 38 38 PHE HE1 H 1 7.336 0.01 . 1 . . . . . . . . 4067 2 252 . 1 1 38 38 PHE HE2 H 1 7.336 0.01 . 1 . . . . . . . . 4067 2 253 . 1 1 38 38 PHE HZ H 1 7.206 0.01 . 1 . . . . . . . . 4067 2 254 . 1 1 39 39 TYR H H 1 8.636 0.01 . 1 . . . . . . . . 4067 2 255 . 1 1 39 39 TYR HA H 1 4.896 0.01 . 1 . . . . . . . . 4067 2 256 . 1 1 39 39 TYR HB2 H 1 2.856 0.01 . 1 . . . . . . . . 4067 2 257 . 1 1 39 39 TYR HB3 H 1 2.856 0.01 . 1 . . . . . . . . 4067 2 258 . 1 1 39 39 TYR HD1 H 1 6.906 0.01 . 1 . . . . . . . . 4067 2 259 . 1 1 39 39 TYR HD2 H 1 6.906 0.01 . 1 . . . . . . . . 4067 2 260 . 1 1 39 39 TYR HE1 H 1 6.806 0.01 . 1 . . . . . . . . 4067 2 261 . 1 1 39 39 TYR HE2 H 1 6.806 0.01 . 1 . . . . . . . . 4067 2 262 . 1 1 40 40 ASP H H 1 8.596 0.01 . 1 . . . . . . . . 4067 2 263 . 1 1 40 40 ASP HA H 1 4.736 0.01 . 1 . . . . . . . . 4067 2 264 . 1 1 40 40 ASP HB2 H 1 3.326 0.01 . 1 . . . . . . . . 4067 2 265 . 1 1 40 40 ASP HB3 H 1 2.756 0.01 . 1 . . . . . . . . 4067 2 266 . 1 1 41 41 GLU H H 1 9.006 0.01 . 1 . . . . . . . . 4067 2 267 . 1 1 41 41 GLU HA H 1 4.186 0.01 . 1 . . . . . . . . 4067 2 268 . 1 1 41 41 GLU HB2 H 1 2.136 0.01 . 2 . . . . . . . . 4067 2 269 . 1 1 41 41 GLU HB3 H 1 2.346 0.01 . 2 . . . . . . . . 4067 2 270 . 1 1 41 41 GLU HG2 H 1 2.406 0.01 . 1 . . . . . . . . 4067 2 271 . 1 1 41 41 GLU HG3 H 1 2.406 0.01 . 1 . . . . . . . . 4067 2 272 . 1 1 42 42 LYS H H 1 8.136 0.01 . 1 . . . . . . . . 4067 2 273 . 1 1 42 42 LYS HA H 1 4.406 0.01 . 1 . . . . . . . . 4067 2 274 . 1 1 42 42 LYS HB2 H 1 1.806 0.01 . 2 . . . . . . . . 4067 2 275 . 1 1 42 42 LYS HB3 H 1 2.046 0.01 . 2 . . . . . . . . 4067 2 276 . 1 1 42 42 LYS HD2 H 1 1.686 0.01 . 1 . . . . . . . . 4067 2 277 . 1 1 42 42 LYS HD3 H 1 1.686 0.01 . 1 . . . . . . . . 4067 2 278 . 1 1 42 42 LYS HE2 H 1 3.006 0.01 . 1 . . . . . . . . 4067 2 279 . 1 1 42 42 LYS HE3 H 1 3.006 0.01 . 1 . . . . . . . . 4067 2 280 . 1 1 42 42 LYS HG2 H 1 1.376 0.01 . 2 . . . . . . . . 4067 2 281 . 1 1 42 42 LYS HG3 H 1 1.456 0.01 . 2 . . . . . . . . 4067 2 282 . 1 1 43 43 ARG H H 1 8.306 0.01 . 1 . . . . . . . . 4067 2 283 . 1 1 43 43 ARG HA H 1 3.636 0.01 . 1 . . . . . . . . 4067 2 284 . 1 1 43 43 ARG HB2 H 1 2.046 0.01 . 1 . . . . . . . . 4067 2 285 . 1 1 43 43 ARG HB3 H 1 2.046 0.01 . 1 . . . . . . . . 4067 2 286 . 1 1 43 43 ARG HD2 H 1 3.046 0.01 . 2 . . . . . . . . 4067 2 287 . 1 1 43 43 ARG HD3 H 1 3.006 0.01 . 2 . . . . . . . . 4067 2 288 . 1 1 43 43 ARG HE H 1 6.906 0.01 . 1 . . . . . . . . 4067 2 289 . 1 1 43 43 ARG HG2 H 1 1.456 0.01 . 2 . . . . . . . . 4067 2 290 . 1 1 43 43 ARG HG3 H 1 1.506 0.01 . 2 . . . . . . . . 4067 2 291 . 1 1 44 44 ASN H H 1 8.716 0.01 . 1 . . . . . . . . 4067 2 292 . 1 1 44 44 ASN HA H 1 4.956 0.01 . 1 . . . . . . . . 4067 2 293 . 1 1 44 44 ASN HB2 H 1 2.956 0.01 . 1 . . . . . . . . 4067 2 294 . 1 1 44 44 ASN HB3 H 1 2.676 0.01 . 1 . . . . . . . . 4067 2 295 . 1 1 44 44 ASN HD21 H 1 8.166 0.01 . 2 . . . . . . . . 4067 2 296 . 1 1 44 44 ASN HD22 H 1 6.956 0.01 . 2 . . . . . . . . 4067 2 297 . 1 1 45 45 LEU H H 1 8.456 0.01 . 1 . . . . . . . . 4067 2 298 . 1 1 45 45 LEU HA H 1 4.206 0.01 . 1 . . . . . . . . 4067 2 299 . 1 1 45 45 LEU HB2 H 1 1.506 0.01 . 2 . . . . . . . . 4067 2 300 . 1 1 45 45 LEU HB3 H 1 1.266 0.01 . 2 . . . . . . . . 4067 2 301 . 1 1 45 45 LEU HD11 H 1 0.296 0.01 . 2 . . . . . . . . 4067 2 302 . 1 1 45 45 LEU HD12 H 1 0.296 0.01 . 2 . . . . . . . . 4067 2 303 . 1 1 45 45 LEU HD13 H 1 0.296 0.01 . 2 . . . . . . . . 4067 2 304 . 1 1 45 45 LEU HD21 H 1 0.406 0.01 . 2 . . . . . . . . 4067 2 305 . 1 1 45 45 LEU HD22 H 1 0.406 0.01 . 2 . . . . . . . . 4067 2 306 . 1 1 45 45 LEU HD23 H 1 0.406 0.01 . 2 . . . . . . . . 4067 2 307 . 1 1 45 45 LEU HG H 1 1.286 0.01 . 1 . . . . . . . . 4067 2 308 . 1 1 46 46 GLN H H 1 8.466 0.01 . 1 . . . . . . . . 4067 2 309 . 1 1 46 46 GLN HA H 1 4.686 0.01 . 1 . . . . . . . . 4067 2 310 . 1 1 46 46 GLN HB2 H 1 1.866 0.01 . 2 . . . . . . . . 4067 2 311 . 1 1 46 46 GLN HB3 H 1 2.316 0.01 . 2 . . . . . . . . 4067 2 312 . 1 1 46 46 GLN HE21 H 1 7.416 0.01 . 2 . . . . . . . . 4067 2 313 . 1 1 46 46 GLN HE22 H 1 6.706 0.01 . 2 . . . . . . . . 4067 2 314 . 1 1 46 46 GLN HG2 H 1 2.056 0.01 . 1 . . . . . . . . 4067 2 315 . 1 1 46 46 GLN HG3 H 1 2.056 0.01 . 1 . . . . . . . . 4067 2 316 . 1 1 47 47 CYS H H 1 9.196 0.01 . 1 . . . . . . . . 4067 2 317 . 1 1 47 47 CYS HA H 1 4.806 0.01 . 1 . . . . . . . . 4067 2 318 . 1 1 47 47 CYS HB2 H 1 1.676 0.01 . 1 . . . . . . . . 4067 2 319 . 1 1 47 47 CYS HB3 H 1 2.506 0.01 . 1 . . . . . . . . 4067 2 320 . 1 1 48 48 ILE H H 1 8.736 0.01 . 1 . . . . . . . . 4067 2 321 . 1 1 48 48 ILE HA H 1 4.346 0.01 . 1 . . . . . . . . 4067 2 322 . 1 1 48 48 ILE HB H 1 2.146 0.01 . 1 . . . . . . . . 4067 2 323 . 1 1 48 48 ILE HD11 H 1 0.716 0.01 . 2 . . . . . . . . 4067 2 324 . 1 1 48 48 ILE HD12 H 1 0.716 0.01 . 2 . . . . . . . . 4067 2 325 . 1 1 48 48 ILE HD13 H 1 0.716 0.01 . 2 . . . . . . . . 4067 2 326 . 1 1 48 48 ILE HG12 H 1 1.596 0.01 . 2 . . . . . . . . 4067 2 327 . 1 1 48 48 ILE HG13 H 1 1.146 0.01 . 2 . . . . . . . . 4067 2 328 . 1 1 48 48 ILE HG21 H 1 0.756 0.01 . 2 . . . . . . . . 4067 2 329 . 1 1 48 48 ILE HG22 H 1 0.756 0.01 . 2 . . . . . . . . 4067 2 330 . 1 1 48 48 ILE HG23 H 1 0.756 0.01 . 2 . . . . . . . . 4067 2 331 . 1 1 49 49 CYS H H 1 8.516 0.01 . 1 . . . . . . . . 4067 2 332 . 1 1 49 49 CYS HA H 1 5.296 0.01 . 1 . . . . . . . . 4067 2 333 . 1 1 49 49 CYS HB2 H 1 2.656 0.01 . 2 . . . . . . . . 4067 2 334 . 1 1 49 49 CYS HB3 H 1 2.596 0.01 . 2 . . . . . . . . 4067 2 335 . 1 1 50 50 ASP H H 1 8.816 0.01 . 1 . . . . . . . . 4067 2 336 . 1 1 50 50 ASP HA H 1 5.466 0.01 . 1 . . . . . . . . 4067 2 337 . 1 1 50 50 ASP HB2 H 1 3.086 0.01 . 2 . . . . . . . . 4067 2 338 . 1 1 50 50 ASP HB3 H 1 2.306 0.01 . 2 . . . . . . . . 4067 2 339 . 1 1 51 51 TYR H H 1 9.686 0.01 . 1 . . . . . . . . 4067 2 340 . 1 1 51 51 TYR HA H 1 4.236 0.01 . 1 . . . . . . . . 4067 2 341 . 1 1 51 51 TYR HB2 H 1 2.896 0.01 . 1 . . . . . . . . 4067 2 342 . 1 1 51 51 TYR HB3 H 1 3.456 0.01 . 1 . . . . . . . . 4067 2 343 . 1 1 51 51 TYR HD1 H 1 7.326 0.01 . 1 . . . . . . . . 4067 2 344 . 1 1 51 51 TYR HD2 H 1 7.326 0.01 . 1 . . . . . . . . 4067 2 345 . 1 1 51 51 TYR HE1 H 1 6.716 0.01 . 1 . . . . . . . . 4067 2 346 . 1 1 51 51 TYR HE2 H 1 6.716 0.01 . 1 . . . . . . . . 4067 2 347 . 1 1 52 52 CYS H H 1 9.466 0.01 . 1 . . . . . . . . 4067 2 348 . 1 1 52 52 CYS HA H 1 4.446 0.01 . 1 . . . . . . . . 4067 2 349 . 1 1 52 52 CYS HB2 H 1 3.106 0.01 . 1 . . . . . . . . 4067 2 350 . 1 1 52 52 CYS HB3 H 1 3.496 0.01 . 1 . . . . . . . . 4067 2 351 . 1 1 53 53 GLU H H 1 8.356 0.01 . 1 . . . . . . . . 4067 2 352 . 1 1 53 53 GLU HA H 1 4.276 0.01 . 1 . . . . . . . . 4067 2 353 . 1 1 53 53 GLU HB2 H 1 1.756 0.01 . 2 . . . . . . . . 4067 2 354 . 1 1 53 53 GLU HB3 H 1 1.986 0.01 . 2 . . . . . . . . 4067 2 355 . 1 1 53 53 GLU HG2 H 1 2.156 0.01 . 2 . . . . . . . . 4067 2 356 . 1 1 53 53 GLU HG3 H 1 2.246 0.01 . 2 . . . . . . . . 4067 2 357 . 1 1 54 54 TYR H H 1 7.746 0.01 . 1 . . . . . . . . 4067 2 358 . 1 1 54 54 TYR HA H 1 4.206 0.01 . 1 . . . . . . . . 4067 2 359 . 1 1 54 54 TYR HB2 H 1 2.756 0.01 . 2 . . . . . . . . 4067 2 360 . 1 1 54 54 TYR HB3 H 1 3.136 0.01 . 2 . . . . . . . . 4067 2 361 . 1 1 54 54 TYR HD1 H 1 7.156 0.01 . 1 . . . . . . . . 4067 2 362 . 1 1 54 54 TYR HD2 H 1 7.156 0.01 . 1 . . . . . . . . 4067 2 363 . 1 1 54 54 TYR HE1 H 1 6.836 0.01 . 1 . . . . . . . . 4067 2 364 . 1 1 54 54 TYR HE2 H 1 6.836 0.01 . 1 . . . . . . . . 4067 2 stop_ save_ save_chemical_shift_assignment_brazzein_13C_assign _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_brazzein_13C_assign _Assigned_chem_shift_list.Entry_ID 4067 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_set_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 $sample_2 . 4067 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA CA C 13 59.458 0.02 . 1 . . . . . . . . 4067 3 2 . 1 1 1 1 PCA CB C 13 27.792 0.02 . 1 . . . . . . . . 4067 3 3 . 1 1 2 2 ASP CA C 13 54.458 0.02 . 1 . . . . . . . . 4067 3 4 . 1 1 2 2 ASP CB C 13 41.719 0.02 . 1 . . . . . . . . 4067 3 5 . 1 1 3 3 LYS CA C 13 56.778 0.02 . 1 . . . . . . . . 4067 3 6 . 1 1 4 4 CYS CA C 13 57.182 0.02 . 1 . . . . . . . . 4067 3 7 . 1 1 4 4 CYS CB C 13 41.725 0.02 . 1 . . . . . . . . 4067 3 8 . 1 1 5 5 LYS CA C 13 54.826 0.02 . 1 . . . . . . . . 4067 3 9 . 1 1 5 5 LYS CG C 13 25.523 0.02 . 1 . . . . . . . . 4067 3 10 . 1 1 5 5 LYS CE C 13 42.128 0.02 . 1 . . . . . . . . 4067 3 11 . 1 1 6 6 LYS CA C 13 55.192 0.02 . 1 . . . . . . . . 4067 3 12 . 1 1 6 6 LYS CB C 13 36.876 0.02 . 1 . . . . . . . . 4067 3 13 . 1 1 6 6 LYS CG C 13 24.796 0.02 . 1 . . . . . . . . 4067 3 14 . 1 1 7 7 VAL CA C 13 63.725 0.02 . 1 . . . . . . . . 4067 3 15 . 1 1 7 7 VAL CG1 C 13 22.636 0.02 . 1 . . . . . . . . 4067 3 16 . 1 1 7 7 VAL CG2 C 13 20.930 0.02 . 1 . . . . . . . . 4067 3 17 . 1 1 8 8 TYR CB C 13 35.898 0.02 . 1 . . . . . . . . 4067 3 18 . 1 1 9 9 GLU CA C 13 58.176 0.02 . 1 . . . . . . . . 4067 3 19 . 1 1 9 9 GLU CB C 13 29.225 0.02 . 1 . . . . . . . . 4067 3 20 . 1 1 9 9 GLU CG C 13 36.143 0.02 . 1 . . . . . . . . 4067 3 21 . 1 1 10 10 ASN CA C 13 54.386 0.02 . 1 . . . . . . . . 4067 3 22 . 1 1 10 10 ASN CB C 13 37.178 0.02 . 1 . . . . . . . . 4067 3 23 . 1 1 11 11 TYR CA C 13 57.253 0.02 . 1 . . . . . . . . 4067 3 24 . 1 1 11 11 TYR CB C 13 39.451 0.02 . 1 . . . . . . . . 4067 3 25 . 1 1 12 12 PRO CA C 13 62.082 0.02 . 1 . . . . . . . . 4067 3 26 . 1 1 12 12 PRO CB C 13 30.442 0.02 . 1 . . . . . . . . 4067 3 27 . 1 1 12 12 PRO CG C 13 27.589 0.02 . 1 . . . . . . . . 4067 3 28 . 1 1 12 12 PRO CD C 13 50.420 0.02 . 1 . . . . . . . . 4067 3 29 . 1 1 13 13 VAL CA C 13 65.689 0.02 . 1 . . . . . . . . 4067 3 30 . 1 1 13 13 VAL CB C 13 31.467 0.02 . 1 . . . . . . . . 4067 3 31 . 1 1 13 13 VAL CG1 C 13 21.420 0.02 . 2 . . . . . . . . 4067 3 32 . 1 1 13 13 VAL CG2 C 13 20.569 0.02 . 2 . . . . . . . . 4067 3 33 . 1 1 14 14 SER CA C 13 60.994 0.02 . 1 . . . . . . . . 4067 3 34 . 1 1 14 14 SER CB C 13 61.514 0.02 . 1 . . . . . . . . 4067 3 35 . 1 1 15 15 LYS CA C 13 59.624 0.02 . 1 . . . . . . . . 4067 3 36 . 1 1 15 15 LYS CB C 13 31.526 0.02 . 1 . . . . . . . . 4067 3 37 . 1 1 15 15 LYS CG C 13 27.184 0.02 . 1 . . . . . . . . 4067 3 38 . 1 1 15 15 LYS CD C 13 29.296 0.02 . 1 . . . . . . . . 4067 3 39 . 1 1 15 15 LYS CE C 13 41.434 0.02 . 1 . . . . . . . . 4067 3 40 . 1 1 16 16 CYS CA C 13 57.931 0.02 . 1 . . . . . . . . 4067 3 41 . 1 1 16 16 CYS CB C 13 40.544 0.02 . 1 . . . . . . . . 4067 3 42 . 1 1 17 17 GLN CA C 13 56.372 0.02 . 1 . . . . . . . . 4067 3 43 . 1 1 17 17 GLN CB C 13 28.748 0.02 . 1 . . . . . . . . 4067 3 44 . 1 1 17 17 GLN CG C 13 33.910 0.02 . 1 . . . . . . . . 4067 3 45 . 1 1 18 18 LEU CA C 13 53.471 0.02 . 1 . . . . . . . . 4067 3 46 . 1 1 18 18 LEU CB C 13 42.358 0.02 . 1 . . . . . . . . 4067 3 47 . 1 1 18 18 LEU CD1 C 13 25.330 0.02 . 2 . . . . . . . . 4067 3 48 . 1 1 18 18 LEU CD2 C 13 23.115 0.02 . 2 . . . . . . . . 4067 3 49 . 1 1 19 19 ALA CA C 13 53.937 0.02 . 1 . . . . . . . . 4067 3 50 . 1 1 19 19 ALA CB C 13 18.094 0.02 . 1 . . . . . . . . 4067 3 51 . 1 1 20 20 ASN CA C 13 54.929 0.02 . 1 . . . . . . . . 4067 3 52 . 1 1 20 20 ASN CB C 13 39.243 0.02 . 1 . . . . . . . . 4067 3 53 . 1 1 21 21 GLN CA C 13 59.423 0.02 . 1 . . . . . . . . 4067 3 54 . 1 1 21 21 GLN CB C 13 29.381 0.02 . 1 . . . . . . . . 4067 3 55 . 1 1 21 21 GLN CG C 13 33.966 0.02 . 1 . . . . . . . . 4067 3 56 . 1 1 22 22 CYS CA C 13 58.396 0.02 . 1 . . . . . . . . 4067 3 57 . 1 1 22 22 CYS CB C 13 38.673 0.02 . 1 . . . . . . . . 4067 3 58 . 1 1 23 23 ASN CA C 13 57.665 0.02 . 1 . . . . . . . . 4067 3 59 . 1 1 23 23 ASN CB C 13 39.141 0.02 . 1 . . . . . . . . 4067 3 60 . 1 1 24 24 TYR CA C 13 61.496 0.02 . 1 . . . . . . . . 4067 3 61 . 1 1 24 24 TYR CB C 13 38.343 0.02 . 1 . . . . . . . . 4067 3 62 . 1 1 25 25 ASP CA C 13 57.715 0.02 . 1 . . . . . . . . 4067 3 63 . 1 1 25 25 ASP CB C 13 40.500 0.02 . 1 . . . . . . . . 4067 3 64 . 1 1 26 26 CYS CA C 13 60.545 0.02 . 1 . . . . . . . . 4067 3 65 . 1 1 26 26 CYS CB C 13 38.823 0.02 . 1 . . . . . . . . 4067 3 66 . 1 1 27 27 LYS CD C 13 29.661 0.02 . 1 . . . . . . . . 4067 3 67 . 1 1 28 28 LEU CA C 13 57.445 0.02 . 1 . . . . . . . . 4067 3 68 . 1 1 28 28 LEU CB C 13 42.263 0.02 . 1 . . . . . . . . 4067 3 69 . 1 1 28 28 LEU CD1 C 13 24.307 0.02 . 2 . . . . . . . . 4067 3 70 . 1 1 28 28 LEU CD2 C 13 23.870 0.02 . 2 . . . . . . . . 4067 3 71 . 1 1 29 29 ASP CA C 13 53.181 0.02 . 1 . . . . . . . . 4067 3 72 . 1 1 29 29 ASP CB C 13 40.539 0.02 . 1 . . . . . . . . 4067 3 73 . 1 1 30 30 LYS CA C 13 56.065 0.02 . 1 . . . . . . . . 4067 3 74 . 1 1 30 30 LYS CB C 13 31.717 0.02 . 1 . . . . . . . . 4067 3 75 . 1 1 30 30 LYS CG C 13 24.562 0.02 . 1 . . . . . . . . 4067 3 76 . 1 1 31 31 HIS CA C 13 56.210 0.02 . 1 . . . . . . . . 4067 3 77 . 1 1 31 31 HIS CB C 13 25.781 0.02 . 1 . . . . . . . . 4067 3 78 . 1 1 32 32 ALA CB C 13 19.099 0.02 . 1 . . . . . . . . 4067 3 79 . 1 1 33 33 ARG CA C 13 57.784 0.02 . 1 . . . . . . . . 4067 3 80 . 1 1 33 33 ARG CB C 13 30.620 0.02 . 1 . . . . . . . . 4067 3 81 . 1 1 33 33 ARG CG C 13 27.736 0.02 . 1 . . . . . . . . 4067 3 82 . 1 1 34 34 SER CA C 13 57.632 0.02 . 1 . . . . . . . . 4067 3 83 . 1 1 34 34 SER CB C 13 65.123 0.02 . 1 . . . . . . . . 4067 3 84 . 1 1 35 35 GLY CA C 13 46.899 0.02 . 1 . . . . . . . . 4067 3 85 . 1 1 36 36 GLU CA C 13 55.463 0.02 . 1 . . . . . . . . 4067 3 86 . 1 1 36 36 GLU CB C 13 32.571 0.02 . 1 . . . . . . . . 4067 3 87 . 1 1 37 37 CYS CA C 13 56.378 0.02 . 1 . . . . . . . . 4067 3 88 . 1 1 37 37 CYS CB C 13 45.980 0.02 . 1 . . . . . . . . 4067 3 89 . 1 1 38 38 PHE CA C 13 56.626 0.02 . 1 . . . . . . . . 4067 3 90 . 1 1 38 38 PHE CB C 13 43.578 0.02 . 1 . . . . . . . . 4067 3 91 . 1 1 39 39 TYR CA C 13 58.509 0.02 . 1 . . . . . . . . 4067 3 92 . 1 1 39 39 TYR CB C 13 40.225 0.02 . 1 . . . . . . . . 4067 3 93 . 1 1 40 40 ASP CA C 13 52.241 0.02 . 1 . . . . . . . . 4067 3 94 . 1 1 40 40 ASP CB C 13 41.466 0.02 . 1 . . . . . . . . 4067 3 95 . 1 1 41 41 GLU CA C 13 58.905 0.02 . 1 . . . . . . . . 4067 3 96 . 1 1 42 42 LYS CB C 13 31.992 0.02 . 1 . . . . . . . . 4067 3 97 . 1 1 42 42 LYS CG C 13 25.366 0.02 . 1 . . . . . . . . 4067 3 98 . 1 1 43 43 ARG CB C 13 31.992 0.02 . 1 . . . . . . . . 4067 3 99 . 1 1 43 43 ARG CG C 13 25.366 0.02 . 1 . . . . . . . . 4067 3 100 . 1 1 44 44 ASN CA C 13 52.711 0.02 . 1 . . . . . . . . 4067 3 101 . 1 1 44 44 ASN CB C 13 39.185 0.02 . 1 . . . . . . . . 4067 3 102 . 1 1 45 45 LEU CA C 13 55.021 0.02 . 1 . . . . . . . . 4067 3 103 . 1 1 45 45 LEU CB C 13 43.228 0.02 . 1 . . . . . . . . 4067 3 104 . 1 1 45 45 LEU CG C 13 26.606 0.02 . 1 . . . . . . . . 4067 3 105 . 1 1 45 45 LEU CD1 C 13 25.052 0.02 . 2 . . . . . . . . 4067 3 106 . 1 1 45 45 LEU CD2 C 13 23.168 0.02 . 2 . . . . . . . . 4067 3 107 . 1 1 46 46 GLN CA C 13 53.841 0.02 . 1 . . . . . . . . 4067 3 108 . 1 1 47 47 CYS CA C 13 55.005 0.02 . 1 . . . . . . . . 4067 3 109 . 1 1 47 47 CYS CB C 13 38.190 0.02 . 1 . . . . . . . . 4067 3 110 . 1 1 48 48 ILE CA C 13 60.394 0.02 . 1 . . . . . . . . 4067 3 111 . 1 1 48 48 ILE CB C 13 38.386 0.02 . 1 . . . . . . . . 4067 3 112 . 1 1 48 48 ILE CG1 C 13 27.744 0.02 . 1 . . . . . . . . 4067 3 113 . 1 1 48 48 ILE CG2 C 13 18.022 0.02 . 1 . . . . . . . . 4067 3 114 . 1 1 49 49 CYS CA C 13 51.623 0.02 . 1 . . . . . . . . 4067 3 115 . 1 1 49 49 CYS CB C 13 35.845 0.02 . 1 . . . . . . . . 4067 3 116 . 1 1 50 50 ASP CA C 13 52.337 0.02 . 1 . . . . . . . . 4067 3 117 . 1 1 50 50 ASP CB C 13 42.981 0.02 . 1 . . . . . . . . 4067 3 118 . 1 1 51 51 TYR CA C 13 59.248 0.02 . 1 . . . . . . . . 4067 3 119 . 1 1 51 51 TYR CB C 13 38.730 0.02 . 1 . . . . . . . . 4067 3 120 . 1 1 52 52 CYS CA C 13 55.028 0.02 . 1 . . . . . . . . 4067 3 121 . 1 1 52 52 CYS CB C 13 44.266 0.02 . 1 . . . . . . . . 4067 3 122 . 1 1 53 53 GLU CA C 13 55.511 0.02 . 1 . . . . . . . . 4067 3 123 . 1 1 53 53 GLU CB C 13 31.107 0.02 . 1 . . . . . . . . 4067 3 124 . 1 1 53 53 GLU CG C 13 35.508 0.02 . 1 . . . . . . . . 4067 3 125 . 1 1 54 54 TYR CA C 13 59.348 0.02 . 1 . . . . . . . . 4067 3 126 . 1 1 54 54 TYR CB C 13 39.456 0.02 . 1 . . . . . . . . 4067 3 stop_ save_ save_chemical_shift_assignment_brazzein_ph52t295 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_brazzein_ph52t295 _Assigned_chem_shift_list.Entry_ID 4067 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_set_3 _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 . . 3 $sample_3 . 4067 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA H H 1 7.940 0.01 . 1 . . . . . . . . 4067 4 2 . 1 1 1 1 PCA HA H 1 4.368 0.01 . 1 . . . . . . . . 4067 4 3 . 1 1 1 1 PCA HB2 H 1 2.053 0.01 . 2 . . . . . . . . 4067 4 4 . 1 1 1 1 PCA HB3 H 1 2.516 0.01 . 2 . . . . . . . . 4067 4 5 . 1 1 1 1 PCA HG2 H 1 2.420 0.01 . 1 . . . . . . . . 4067 4 6 . 1 1 1 1 PCA HG3 H 1 2.420 0.01 . 1 . . . . . . . . 4067 4 7 . 1 1 2 2 ASP H H 1 8.535 0.01 . 1 . . . . . . . . 4067 4 8 . 1 1 2 2 ASP HA H 1 4.599 0.01 . 1 . . . . . . . . 4067 4 9 . 1 1 2 2 ASP HB2 H 1 2.655 0.01 . 2 . . . . . . . . 4067 4 10 . 1 1 2 2 ASP HB3 H 1 2.782 0.01 . 2 . . . . . . . . 4067 4 11 . 1 1 3 3 LYS H H 1 8.525 0.01 . 1 . . . . . . . . 4067 4 12 . 1 1 3 3 LYS HA H 1 4.319 0.01 . 1 . . . . . . . . 4067 4 13 . 1 1 3 3 LYS HB2 H 1 1.774 0.01 . 2 . . . . . . . . 4067 4 14 . 1 1 3 3 LYS HB3 H 1 1.914 0.01 . 2 . . . . . . . . 4067 4 15 . 1 1 3 3 LYS HG2 H 1 1.444 0.01 . 1 . . . . . . . . 4067 4 16 . 1 1 3 3 LYS HG3 H 1 1.444 0.01 . 1 . . . . . . . . 4067 4 17 . 1 1 3 3 LYS HD2 H 1 1.645 0.01 . 1 . . . . . . . . 4067 4 18 . 1 1 3 3 LYS HD3 H 1 1.645 0.01 . 1 . . . . . . . . 4067 4 19 . 1 1 3 3 LYS HE2 H 1 3.010 0.01 . 1 . . . . . . . . 4067 4 20 . 1 1 3 3 LYS HE3 H 1 3.010 0.01 . 1 . . . . . . . . 4067 4 21 . 1 1 4 4 CYS H H 1 8.588 0.01 . 1 . . . . . . . . 4067 4 22 . 1 1 4 4 CYS HA H 1 4.650 0.01 . 1 . . . . . . . . 4067 4 23 . 1 1 4 4 CYS HB2 H 1 3.046 0.01 . 1 . . . . . . . . 4067 4 24 . 1 1 4 4 CYS HB3 H 1 3.315 0.01 . 1 . . . . . . . . 4067 4 25 . 1 1 5 5 LYS H H 1 8.008 0.01 . 1 . . . . . . . . 4067 4 26 . 1 1 5 5 LYS HA H 1 5.558 0.01 . 1 . . . . . . . . 4067 4 27 . 1 1 5 5 LYS HB2 H 1 1.765 0.01 . 1 . . . . . . . . 4067 4 28 . 1 1 5 5 LYS HB3 H 1 1.765 0.01 . 1 . . . . . . . . 4067 4 29 . 1 1 5 5 LYS HG2 H 1 1.280 0.01 . 2 . . . . . . . . 4067 4 30 . 1 1 5 5 LYS HG3 H 1 1.340 0.01 . 2 . . . . . . . . 4067 4 31 . 1 1 5 5 LYS HD2 H 1 1.479 0.01 . 2 . . . . . . . . 4067 4 32 . 1 1 5 5 LYS HD3 H 1 1.520 0.01 . 2 . . . . . . . . 4067 4 33 . 1 1 5 5 LYS HE2 H 1 2.868 0.01 . 1 . . . . . . . . 4067 4 34 . 1 1 5 5 LYS HE3 H 1 2.868 0.01 . 1 . . . . . . . . 4067 4 35 . 1 1 6 6 LYS H H 1 9.016 0.01 . 1 . . . . . . . . 4067 4 36 . 1 1 6 6 LYS HA H 1 4.742 0.01 . 1 . . . . . . . . 4067 4 37 . 1 1 6 6 LYS HB2 H 1 1.836 0.01 . 2 . . . . . . . . 4067 4 38 . 1 1 6 6 LYS HB3 H 1 1.911 0.01 . 2 . . . . . . . . 4067 4 39 . 1 1 6 6 LYS HG2 H 1 1.362 0.01 . 1 . . . . . . . . 4067 4 40 . 1 1 6 6 LYS HG3 H 1 1.362 0.01 . 1 . . . . . . . . 4067 4 41 . 1 1 6 6 LYS HD2 H 1 1.479 0.01 . 2 . . . . . . . . 4067 4 42 . 1 1 6 6 LYS HD3 H 1 1.649 0.01 . 2 . . . . . . . . 4067 4 43 . 1 1 6 6 LYS HE2 H 1 2.806 0.01 . 2 . . . . . . . . 4067 4 44 . 1 1 6 6 LYS HE3 H 1 3.014 0.01 . 2 . . . . . . . . 4067 4 45 . 1 1 7 7 VAL H H 1 8.955 0.01 . 1 . . . . . . . . 4067 4 46 . 1 1 7 7 VAL HA H 1 3.968 0.01 . 1 . . . . . . . . 4067 4 47 . 1 1 7 7 VAL HB H 1 2.039 0.01 . 1 . . . . . . . . 4067 4 48 . 1 1 7 7 VAL HG11 H 1 1.042 0.01 . 1 . . . . . . . . 4067 4 49 . 1 1 7 7 VAL HG12 H 1 1.042 0.01 . 1 . . . . . . . . 4067 4 50 . 1 1 7 7 VAL HG13 H 1 1.042 0.01 . 1 . . . . . . . . 4067 4 51 . 1 1 7 7 VAL HG21 H 1 0.904 0.01 . 1 . . . . . . . . 4067 4 52 . 1 1 7 7 VAL HG22 H 1 0.904 0.01 . 1 . . . . . . . . 4067 4 53 . 1 1 7 7 VAL HG23 H 1 0.904 0.01 . 1 . . . . . . . . 4067 4 54 . 1 1 8 8 TYR H H 1 9.278 0.01 . 1 . . . . . . . . 4067 4 55 . 1 1 8 8 TYR HA H 1 4.425 0.01 . 1 . . . . . . . . 4067 4 56 . 1 1 8 8 TYR HB2 H 1 2.753 0.01 . 2 . . . . . . . . 4067 4 57 . 1 1 8 8 TYR HB3 H 1 3.103 0.01 . 2 . . . . . . . . 4067 4 58 . 1 1 8 8 TYR HD1 H 1 6.933 0.01 . 1 . . . . . . . . 4067 4 59 . 1 1 8 8 TYR HD2 H 1 6.933 0.01 . 1 . . . . . . . . 4067 4 60 . 1 1 8 8 TYR HE1 H 1 6.829 0.01 . 1 . . . . . . . . 4067 4 61 . 1 1 8 8 TYR HE2 H 1 6.829 0.01 . 1 . . . . . . . . 4067 4 62 . 1 1 9 9 GLU H H 1 9.119 0.01 . 1 . . . . . . . . 4067 4 63 . 1 1 9 9 GLU HA H 1 4.172 0.01 . 1 . . . . . . . . 4067 4 64 . 1 1 9 9 GLU HB2 H 1 2.004 0.01 . 2 . . . . . . . . 4067 4 65 . 1 1 9 9 GLU HB3 H 1 2.090 0.01 . 2 . . . . . . . . 4067 4 66 . 1 1 9 9 GLU HG2 H 1 2.412 0.01 . 1 . . . . . . . . 4067 4 67 . 1 1 9 9 GLU HG3 H 1 2.412 0.01 . 1 . . . . . . . . 4067 4 68 . 1 1 10 10 ASN H H 1 9.390 0.01 . 1 . . . . . . . . 4067 4 69 . 1 1 10 10 ASN HA H 1 4.406 0.01 . 1 . . . . . . . . 4067 4 70 . 1 1 10 10 ASN HB2 H 1 3.091 0.01 . 2 . . . . . . . . 4067 4 71 . 1 1 10 10 ASN HB3 H 1 3.040 0.01 . 2 . . . . . . . . 4067 4 72 . 1 1 10 10 ASN HD21 H 1 7.718 0.01 . 2 . . . . . . . . 4067 4 73 . 1 1 10 10 ASN HD22 H 1 7.053 0.01 . 2 . . . . . . . . 4067 4 74 . 1 1 11 11 TYR H H 1 7.553 0.01 . 1 . . . . . . . . 4067 4 75 . 1 1 11 11 TYR HA H 1 4.170 0.01 . 1 . . . . . . . . 4067 4 76 . 1 1 11 11 TYR HB2 H 1 2.751 0.01 . 2 . . . . . . . . 4067 4 77 . 1 1 11 11 TYR HB3 H 1 2.842 0.01 . 2 . . . . . . . . 4067 4 78 . 1 1 11 11 TYR HD1 H 1 6.517 0.01 . 3 . . . . . . . . 4067 4 79 . 1 1 11 11 TYR HD2 H 1 6.482 0.01 . 3 . . . . . . . . 4067 4 80 . 1 1 11 11 TYR HE1 H 1 5.173 0.01 . 3 . . . . . . . . 4067 4 81 . 1 1 11 11 TYR HE2 H 1 6.064 0.01 . 3 . . . . . . . . 4067 4 82 . 1 1 11 11 TYR HH H 1 10.152 0.01 . 1 . . . . . . . . 4067 4 83 . 1 1 12 12 PRO HA H 1 4.462 0.01 . 1 . . . . . . . . 4067 4 84 . 1 1 12 12 PRO HB2 H 1 2.071 0.01 . 2 . . . . . . . . 4067 4 85 . 1 1 12 12 PRO HB3 H 1 1.757 0.01 . 2 . . . . . . . . 4067 4 86 . 1 1 12 12 PRO HG2 H 1 1.757 0.01 . 2 . . . . . . . . 4067 4 87 . 1 1 12 12 PRO HG3 H 1 1.619 0.01 . 2 . . . . . . . . 4067 4 88 . 1 1 12 12 PRO HD2 H 1 2.133 0.01 . 2 . . . . . . . . 4067 4 89 . 1 1 12 12 PRO HD3 H 1 3.520 0.01 . 2 . . . . . . . . 4067 4 90 . 1 1 13 13 VAL H H 1 8.169 0.01 . 1 . . . . . . . . 4067 4 91 . 1 1 13 13 VAL HA H 1 3.826 0.01 . 1 . . . . . . . . 4067 4 92 . 1 1 13 13 VAL HB H 1 2.224 0.01 . 1 . . . . . . . . 4067 4 93 . 1 1 13 13 VAL HG11 H 1 1.097 0.01 . 2 . . . . . . . . 4067 4 94 . 1 1 13 13 VAL HG12 H 1 1.097 0.01 . 2 . . . . . . . . 4067 4 95 . 1 1 13 13 VAL HG13 H 1 1.097 0.01 . 2 . . . . . . . . 4067 4 96 . 1 1 13 13 VAL HG21 H 1 1.122 0.01 . 2 . . . . . . . . 4067 4 97 . 1 1 13 13 VAL HG22 H 1 1.122 0.01 . 2 . . . . . . . . 4067 4 98 . 1 1 13 13 VAL HG23 H 1 1.122 0.01 . 2 . . . . . . . . 4067 4 99 . 1 1 14 14 SER H H 1 8.520 0.01 . 1 . . . . . . . . 4067 4 100 . 1 1 14 14 SER HA H 1 4.150 0.01 . 1 . . . . . . . . 4067 4 101 . 1 1 14 14 SER HB2 H 1 3.826 0.01 . 2 . . . . . . . . 4067 4 102 . 1 1 14 14 SER HB3 H 1 3.851 0.01 . 2 . . . . . . . . 4067 4 103 . 1 1 15 15 LYS H H 1 7.892 0.01 . 1 . . . . . . . . 4067 4 104 . 1 1 15 15 LYS HA H 1 4.059 0.01 . 1 . . . . . . . . 4067 4 105 . 1 1 15 15 LYS HB2 H 1 1.855 0.01 . 2 . . . . . . . . 4067 4 106 . 1 1 15 15 LYS HB3 H 1 1.921 0.01 . 2 . . . . . . . . 4067 4 107 . 1 1 15 15 LYS HG2 H 1 1.420 0.01 . 2 . . . . . . . . 4067 4 108 . 1 1 15 15 LYS HG3 H 1 1.213 0.01 . 2 . . . . . . . . 4067 4 109 . 1 1 15 15 LYS HD2 H 1 1.326 0.01 . 2 . . . . . . . . 4067 4 110 . 1 1 15 15 LYS HD3 H 1 1.479 0.01 . 2 . . . . . . . . 4067 4 111 . 1 1 15 15 LYS HE2 H 1 2.642 0.01 . 2 . . . . . . . . 4067 4 112 . 1 1 15 15 LYS HE3 H 1 2.730 0.01 . 2 . . . . . . . . 4067 4 113 . 1 1 16 16 CYS H H 1 7.892 0.01 . 1 . . . . . . . . 4067 4 114 . 1 1 16 16 CYS HA H 1 4.760 0.01 . 1 . . . . . . . . 4067 4 115 . 1 1 16 16 CYS HB2 H 1 3.232 0.01 . 1 . . . . . . . . 4067 4 116 . 1 1 16 16 CYS HB3 H 1 3.004 0.01 . 1 . . . . . . . . 4067 4 117 . 1 1 17 17 GLN H H 1 7.422 0.01 . 1 . . . . . . . . 4067 4 118 . 1 1 17 17 GLN HA H 1 4.223 0.01 . 1 . . . . . . . . 4067 4 119 . 1 1 17 17 GLN HB2 H 1 2.006 0.01 . 1 . . . . . . . . 4067 4 120 . 1 1 17 17 GLN HB3 H 1 2.275 0.01 . 1 . . . . . . . . 4067 4 121 . 1 1 17 17 GLN HG2 H 1 2.380 0.01 . 2 . . . . . . . . 4067 4 122 . 1 1 17 17 GLN HG3 H 1 2.430 0.01 . 2 . . . . . . . . 4067 4 123 . 1 1 18 18 LEU H H 1 7.349 0.01 . 1 . . . . . . . . 4067 4 124 . 1 1 18 18 LEU HA H 1 4.535 0.01 . 1 . . . . . . . . 4067 4 125 . 1 1 18 18 LEU HB2 H 1 1.948 0.01 . 1 . . . . . . . . 4067 4 126 . 1 1 18 18 LEU HB3 H 1 1.578 0.01 . 1 . . . . . . . . 4067 4 127 . 1 1 18 18 LEU HG H 1 1.687 0.01 . 1 . . . . . . . . 4067 4 128 . 1 1 18 18 LEU HD11 H 1 0.881 0.01 . 2 . . . . . . . . 4067 4 129 . 1 1 18 18 LEU HD12 H 1 0.881 0.01 . 2 . . . . . . . . 4067 4 130 . 1 1 18 18 LEU HD13 H 1 0.881 0.01 . 2 . . . . . . . . 4067 4 131 . 1 1 18 18 LEU HD21 H 1 0.932 0.01 . 2 . . . . . . . . 4067 4 132 . 1 1 18 18 LEU HD22 H 1 0.932 0.01 . 2 . . . . . . . . 4067 4 133 . 1 1 18 18 LEU HD23 H 1 0.932 0.01 . 2 . . . . . . . . 4067 4 134 . 1 1 19 19 ALA H H 1 8.675 0.01 . 1 . . . . . . . . 4067 4 135 . 1 1 19 19 ALA HA H 1 4.121 0.01 . 1 . . . . . . . . 4067 4 136 . 1 1 19 19 ALA HB1 H 1 1.379 0.01 . 1 . . . . . . . . 4067 4 137 . 1 1 19 19 ALA HB2 H 1 1.379 0.01 . 1 . . . . . . . . 4067 4 138 . 1 1 19 19 ALA HB3 H 1 1.379 0.01 . 1 . . . . . . . . 4067 4 139 . 1 1 20 20 ASN H H 1 9.181 0.01 . 1 . . . . . . . . 4067 4 140 . 1 1 20 20 ASN HA H 1 4.639 0.01 . 1 . . . . . . . . 4067 4 141 . 1 1 20 20 ASN HB2 H 1 2.805 0.01 . 2 . . . . . . . . 4067 4 142 . 1 1 20 20 ASN HB3 H 1 3.018 0.01 . 2 . . . . . . . . 4067 4 143 . 1 1 20 20 ASN HD21 H 1 7.176 0.01 . 2 . . . . . . . . 4067 4 144 . 1 1 20 20 ASN HD22 H 1 7.740 0.01 . 2 . . . . . . . . 4067 4 145 . 1 1 21 21 GLN H H 1 7.704 0.01 . 1 . . . . . . . . 4067 4 146 . 1 1 21 21 GLN HA H 1 3.853 0.01 . 1 . . . . . . . . 4067 4 147 . 1 1 21 21 GLN HB2 H 1 2.462 0.01 . 2 . . . . . . . . 4067 4 148 . 1 1 21 21 GLN HB3 H 1 2.050 0.01 . 2 . . . . . . . . 4067 4 149 . 1 1 21 21 GLN HG2 H 1 2.665 0.01 . 2 . . . . . . . . 4067 4 150 . 1 1 21 21 GLN HG3 H 1 2.262 0.01 . 2 . . . . . . . . 4067 4 151 . 1 1 21 21 GLN HE21 H 1 8.054 0.01 . 2 . . . . . . . . 4067 4 152 . 1 1 21 21 GLN HE22 H 1 6.785 0.01 . 2 . . . . . . . . 4067 4 153 . 1 1 22 22 CYS H H 1 8.520 0.01 . 1 . . . . . . . . 4067 4 154 . 1 1 22 22 CYS HA H 1 4.311 0.01 . 1 . . . . . . . . 4067 4 155 . 1 1 22 22 CYS HB2 H 1 2.523 0.01 . 2 . . . . . . . . 4067 4 156 . 1 1 22 22 CYS HB3 H 1 2.845 0.01 . 2 . . . . . . . . 4067 4 157 . 1 1 23 23 ASN H H 1 8.105 0.01 . 1 . . . . . . . . 4067 4 158 . 1 1 23 23 ASN HA H 1 3.837 0.01 . 1 . . . . . . . . 4067 4 159 . 1 1 23 23 ASN HB2 H 1 3.044 0.01 . 1 . . . . . . . . 4067 4 160 . 1 1 23 23 ASN HB3 H 1 2.740 0.01 . 1 . . . . . . . . 4067 4 161 . 1 1 23 23 ASN HD21 H 1 6.900 0.01 . 2 . . . . . . . . 4067 4 162 . 1 1 23 23 ASN HD22 H 1 7.556 0.01 . 2 . . . . . . . . 4067 4 163 . 1 1 24 24 TYR H H 1 8.211 0.01 . 1 . . . . . . . . 4067 4 164 . 1 1 24 24 TYR HA H 1 3.926 0.01 . 1 . . . . . . . . 4067 4 165 . 1 1 24 24 TYR HB2 H 1 3.140 0.01 . 2 . . . . . . . . 4067 4 166 . 1 1 24 24 TYR HB3 H 1 3.224 0.01 . 2 . . . . . . . . 4067 4 167 . 1 1 24 24 TYR HD1 H 1 7.209 0.01 . 1 . . . . . . . . 4067 4 168 . 1 1 24 24 TYR HD2 H 1 7.209 0.01 . 1 . . . . . . . . 4067 4 169 . 1 1 24 24 TYR HE1 H 1 6.848 0.01 . 1 . . . . . . . . 4067 4 170 . 1 1 24 24 TYR HE2 H 1 6.848 0.01 . 1 . . . . . . . . 4067 4 171 . 1 1 25 25 ASP H H 1 9.118 0.01 . 1 . . . . . . . . 4067 4 172 . 1 1 25 25 ASP HA H 1 4.658 0.01 . 1 . . . . . . . . 4067 4 173 . 1 1 25 25 ASP HB2 H 1 2.841 0.01 . 1 . . . . . . . . 4067 4 174 . 1 1 25 25 ASP HB3 H 1 3.199 0.01 . 1 . . . . . . . . 4067 4 175 . 1 1 26 26 CYS H H 1 9.377 0.01 . 1 . . . . . . . . 4067 4 176 . 1 1 26 26 CYS HA H 1 4.130 0.01 . 1 . . . . . . . . 4067 4 177 . 1 1 26 26 CYS HB2 H 1 2.885 0.01 . 1 . . . . . . . . 4067 4 178 . 1 1 26 26 CYS HB3 H 1 2.293 0.01 . 1 . . . . . . . . 4067 4 179 . 1 1 27 27 LYS H H 1 7.690 0.01 . 1 . . . . . . . . 4067 4 180 . 1 1 27 27 LYS HA H 1 4.080 0.01 . 1 . . . . . . . . 4067 4 181 . 1 1 27 27 LYS HB2 H 1 1.431 0.01 . 1 . . . . . . . . 4067 4 182 . 1 1 27 27 LYS HB3 H 1 1.704 0.01 . 1 . . . . . . . . 4067 4 183 . 1 1 27 27 LYS HG2 H 1 1.128 0.01 . 1 . . . . . . . . 4067 4 184 . 1 1 27 27 LYS HG3 H 1 1.128 0.01 . 1 . . . . . . . . 4067 4 185 . 1 1 27 27 LYS HD2 H 1 1.535 0.01 . 2 . . . . . . . . 4067 4 186 . 1 1 27 27 LYS HD3 H 1 1.670 0.01 . 2 . . . . . . . . 4067 4 187 . 1 1 27 27 LYS HE2 H 1 2.970 0.01 . 1 . . . . . . . . 4067 4 188 . 1 1 27 27 LYS HE3 H 1 2.970 0.01 . 1 . . . . . . . . 4067 4 189 . 1 1 28 28 LEU H H 1 8.251 0.01 . 1 . . . . . . . . 4067 4 190 . 1 1 28 28 LEU HA H 1 4.078 0.01 . 1 . . . . . . . . 4067 4 191 . 1 1 28 28 LEU HB2 H 1 1.456 0.01 . 2 . . . . . . . . 4067 4 192 . 1 1 28 28 LEU HB3 H 1 1.670 0.01 . 2 . . . . . . . . 4067 4 193 . 1 1 28 28 LEU HG H 1 1.586 0.01 . 1 . . . . . . . . 4067 4 194 . 1 1 28 28 LEU HD11 H 1 0.813 0.01 . 2 . . . . . . . . 4067 4 195 . 1 1 28 28 LEU HD12 H 1 0.813 0.01 . 2 . . . . . . . . 4067 4 196 . 1 1 28 28 LEU HD13 H 1 0.813 0.01 . 2 . . . . . . . . 4067 4 197 . 1 1 28 28 LEU HD21 H 1 0.851 0.01 . 2 . . . . . . . . 4067 4 198 . 1 1 28 28 LEU HD22 H 1 0.851 0.01 . 2 . . . . . . . . 4067 4 199 . 1 1 28 28 LEU HD23 H 1 0.851 0.01 . 2 . . . . . . . . 4067 4 200 . 1 1 29 29 ASP H H 1 9.054 0.01 . 1 . . . . . . . . 4067 4 201 . 1 1 29 29 ASP HA H 1 4.489 0.01 . 1 . . . . . . . . 4067 4 202 . 1 1 29 29 ASP HB2 H 1 3.024 0.01 . 1 . . . . . . . . 4067 4 203 . 1 1 29 29 ASP HB3 H 1 2.834 0.01 . 1 . . . . . . . . 4067 4 204 . 1 1 30 30 LYS H H 1 6.648 0.01 . 1 . . . . . . . . 4067 4 205 . 1 1 30 30 LYS HA H 1 4.516 0.01 . 1 . . . . . . . . 4067 4 206 . 1 1 30 30 LYS HB2 H 1 2.273 0.01 . 2 . . . . . . . . 4067 4 207 . 1 1 30 30 LYS HB3 H 1 2.363 0.01 . 2 . . . . . . . . 4067 4 208 . 1 1 30 30 LYS HG2 H 1 1.245 0.01 . 2 . . . . . . . . 4067 4 209 . 1 1 30 30 LYS HG3 H 1 0.870 0.01 . 2 . . . . . . . . 4067 4 210 . 1 1 30 30 LYS HD2 H 1 1.245 0.01 . 2 . . . . . . . . 4067 4 211 . 1 1 30 30 LYS HD3 H 1 1.580 0.01 . 2 . . . . . . . . 4067 4 212 . 1 1 30 30 LYS HE2 H 1 2.165 0.01 . 1 . . . . . . . . 4067 4 213 . 1 1 30 30 LYS HE3 H 1 2.165 0.01 . 1 . . . . . . . . 4067 4 214 . 1 1 31 31 HIS H H 1 7.030 0.01 . 1 . . . . . . . . 4067 4 215 . 1 1 31 31 HIS HA H 1 4.595 0.01 . 1 . . . . . . . . 4067 4 216 . 1 1 31 31 HIS HB2 H 1 3.505 0.01 . 2 . . . . . . . . 4067 4 217 . 1 1 31 31 HIS HB3 H 1 3.553 0.01 . 2 . . . . . . . . 4067 4 218 . 1 1 31 31 HIS HD2 H 1 7.227 0.01 . 1 . . . . . . . . 4067 4 219 . 1 1 31 31 HIS HE1 H 1 8.627 0.01 . 1 . . . . . . . . 4067 4 220 . 1 1 32 32 ALA H H 1 7.680 0.01 . 1 . . . . . . . . 4067 4 221 . 1 1 32 32 ALA HA H 1 4.110 0.01 . 1 . . . . . . . . 4067 4 222 . 1 1 32 32 ALA HB1 H 1 0.543 0.01 . 1 . . . . . . . . 4067 4 223 . 1 1 32 32 ALA HB2 H 1 0.543 0.01 . 1 . . . . . . . . 4067 4 224 . 1 1 32 32 ALA HB3 H 1 0.543 0.01 . 1 . . . . . . . . 4067 4 225 . 1 1 33 33 ARG H H 1 8.281 0.01 . 1 . . . . . . . . 4067 4 226 . 1 1 33 33 ARG HA H 1 4.150 0.01 . 1 . . . . . . . . 4067 4 227 . 1 1 33 33 ARG HB2 H 1 1.310 0.01 . 2 . . . . . . . . 4067 4 228 . 1 1 33 33 ARG HB3 H 1 1.446 0.01 . 2 . . . . . . . . 4067 4 229 . 1 1 33 33 ARG HG2 H 1 1.280 0.01 . 2 . . . . . . . . 4067 4 230 . 1 1 33 33 ARG HG3 H 1 1.460 0.01 . 2 . . . . . . . . 4067 4 231 . 1 1 33 33 ARG HD2 H 1 2.291 0.01 . 2 . . . . . . . . 4067 4 232 . 1 1 33 33 ARG HD3 H 1 2.521 0.01 . 2 . . . . . . . . 4067 4 233 . 1 1 33 33 ARG HE H 1 7.010 0.01 . 1 . . . . . . . . 4067 4 234 . 1 1 34 34 SER H H 1 8.077 0.01 . 1 . . . . . . . . 4067 4 235 . 1 1 34 34 SER HA H 1 4.625 0.01 . 1 . . . . . . . . 4067 4 236 . 1 1 34 34 SER HB2 H 1 3.977 0.01 . 2 . . . . . . . . 4067 4 237 . 1 1 34 34 SER HB3 H 1 4.162 0.01 . 2 . . . . . . . . 4067 4 238 . 1 1 35 35 GLY H H 1 8.761 0.01 . 1 . . . . . . . . 4067 4 239 . 1 1 35 35 GLY HA2 H 1 4.826 0.01 . 2 . . . . . . . . 4067 4 240 . 1 1 35 35 GLY HA3 H 1 4.033 0.01 . 2 . . . . . . . . 4067 4 241 . 1 1 36 36 GLU H H 1 8.279 0.01 . 1 . . . . . . . . 4067 4 242 . 1 1 36 36 GLU HA H 1 4.249 0.01 . 1 . . . . . . . . 4067 4 243 . 1 1 36 36 GLU HB2 H 1 1.843 0.01 . 2 . . . . . . . . 4067 4 244 . 1 1 36 36 GLU HB3 H 1 2.022 0.01 . 2 . . . . . . . . 4067 4 245 . 1 1 36 36 GLU HG2 H 1 2.068 0.01 . 1 . . . . . . . . 4067 4 246 . 1 1 36 36 GLU HG3 H 1 2.068 0.01 . 1 . . . . . . . . 4067 4 247 . 1 1 37 37 CYS H H 1 8.851 0.01 . 1 . . . . . . . . 4067 4 248 . 1 1 37 37 CYS HA H 1 6.162 0.01 . 1 . . . . . . . . 4067 4 249 . 1 1 37 37 CYS HB2 H 1 3.685 0.01 . 1 . . . . . . . . 4067 4 250 . 1 1 37 37 CYS HB3 H 1 2.516 0.01 . 1 . . . . . . . . 4067 4 251 . 1 1 38 38 PHE H H 1 9.080 0.01 . 1 . . . . . . . . 4067 4 252 . 1 1 38 38 PHE HA H 1 4.745 0.01 . 1 . . . . . . . . 4067 4 253 . 1 1 38 38 PHE HB2 H 1 3.149 0.01 . 2 . . . . . . . . 4067 4 254 . 1 1 38 38 PHE HB3 H 1 2.709 0.01 . 2 . . . . . . . . 4067 4 255 . 1 1 38 38 PHE HD1 H 1 7.234 0.01 . 1 . . . . . . . . 4067 4 256 . 1 1 38 38 PHE HD2 H 1 7.234 0.01 . 1 . . . . . . . . 4067 4 257 . 1 1 38 38 PHE HE1 H 1 7.328 0.01 . 1 . . . . . . . . 4067 4 258 . 1 1 38 38 PHE HE2 H 1 7.328 0.01 . 1 . . . . . . . . 4067 4 259 . 1 1 38 38 PHE HZ H 1 7.188 0.01 . 1 . . . . . . . . 4067 4 260 . 1 1 39 39 TYR H H 1 8.865 0.01 . 1 . . . . . . . . 4067 4 261 . 1 1 39 39 TYR HA H 1 4.879 0.01 . 1 . . . . . . . . 4067 4 262 . 1 1 39 39 TYR HB2 H 1 2.869 0.01 . 1 . . . . . . . . 4067 4 263 . 1 1 39 39 TYR HB3 H 1 2.869 0.01 . 1 . . . . . . . . 4067 4 264 . 1 1 39 39 TYR HD1 H 1 6.892 0.01 . 1 . . . . . . . . 4067 4 265 . 1 1 39 39 TYR HD2 H 1 6.892 0.01 . 1 . . . . . . . . 4067 4 266 . 1 1 39 39 TYR HE1 H 1 6.795 0.01 . 1 . . . . . . . . 4067 4 267 . 1 1 39 39 TYR HE2 H 1 6.795 0.01 . 1 . . . . . . . . 4067 4 268 . 1 1 40 40 ASP H H 1 8.662 0.01 . 1 . . . . . . . . 4067 4 269 . 1 1 40 40 ASP HA H 1 4.758 0.01 . 1 . . . . . . . . 4067 4 270 . 1 1 40 40 ASP HB2 H 1 3.351 0.01 . 1 . . . . . . . . 4067 4 271 . 1 1 40 40 ASP HB3 H 1 2.814 0.01 . 1 . . . . . . . . 4067 4 272 . 1 1 41 41 GLU H H 1 9.071 0.01 . 1 . . . . . . . . 4067 4 273 . 1 1 41 41 GLU HA H 1 4.197 0.01 . 1 . . . . . . . . 4067 4 274 . 1 1 41 41 GLU HB2 H 1 2.146 0.01 . 2 . . . . . . . . 4067 4 275 . 1 1 41 41 GLU HB3 H 1 2.356 0.01 . 2 . . . . . . . . 4067 4 276 . 1 1 41 41 GLU HG2 H 1 2.415 0.01 . 1 . . . . . . . . 4067 4 277 . 1 1 41 41 GLU HG3 H 1 2.415 0.01 . 1 . . . . . . . . 4067 4 278 . 1 1 42 42 LYS H H 1 8.149 0.01 . 1 . . . . . . . . 4067 4 279 . 1 1 42 42 LYS HA H 1 4.417 0.01 . 1 . . . . . . . . 4067 4 280 . 1 1 42 42 LYS HB2 H 1 1.823 0.01 . 2 . . . . . . . . 4067 4 281 . 1 1 42 42 LYS HB3 H 1 2.071 0.01 . 2 . . . . . . . . 4067 4 282 . 1 1 42 42 LYS HG2 H 1 1.376 0.01 . 2 . . . . . . . . 4067 4 283 . 1 1 42 42 LYS HG3 H 1 1.456 0.01 . 2 . . . . . . . . 4067 4 284 . 1 1 42 42 LYS HD2 H 1 1.677 0.01 . 2 . . . . . . . . 4067 4 285 . 1 1 42 42 LYS HD3 H 1 1.704 0.01 . 2 . . . . . . . . 4067 4 286 . 1 1 42 42 LYS HE2 H 1 3.010 0.01 . 1 . . . . . . . . 4067 4 287 . 1 1 42 42 LYS HE3 H 1 3.010 0.01 . 1 . . . . . . . . 4067 4 288 . 1 1 43 43 ARG H H 1 8.346 0.01 . 1 . . . . . . . . 4067 4 289 . 1 1 43 43 ARG HA H 1 3.640 0.01 . 1 . . . . . . . . 4067 4 290 . 1 1 43 43 ARG HB2 H 1 2.065 0.01 . 1 . . . . . . . . 4067 4 291 . 1 1 43 43 ARG HB3 H 1 2.065 0.01 . 1 . . . . . . . . 4067 4 292 . 1 1 43 43 ARG HG2 H 1 1.456 0.01 . 2 . . . . . . . . 4067 4 293 . 1 1 43 43 ARG HG3 H 1 1.531 0.01 . 2 . . . . . . . . 4067 4 294 . 1 1 43 43 ARG HD2 H 1 3.039 0.01 . 1 . . . . . . . . 4067 4 295 . 1 1 43 43 ARG HD3 H 1 3.039 0.01 . 1 . . . . . . . . 4067 4 296 . 1 1 43 43 ARG HE H 1 6.960 0.01 . 1 . . . . . . . . 4067 4 297 . 1 1 44 44 ASN H H 1 8.765 0.01 . 1 . . . . . . . . 4067 4 298 . 1 1 44 44 ASN HA H 1 4.979 0.01 . 1 . . . . . . . . 4067 4 299 . 1 1 44 44 ASN HB2 H 1 2.962 0.01 . 1 . . . . . . . . 4067 4 300 . 1 1 44 44 ASN HB3 H 1 2.678 0.01 . 1 . . . . . . . . 4067 4 301 . 1 1 44 44 ASN HD21 H 1 8.276 0.01 . 2 . . . . . . . . 4067 4 302 . 1 1 44 44 ASN HD22 H 1 7.075 0.01 . 2 . . . . . . . . 4067 4 303 . 1 1 45 45 LEU H H 1 8.626 0.01 . 1 . . . . . . . . 4067 4 304 . 1 1 45 45 LEU HA H 1 4.177 0.01 . 1 . . . . . . . . 4067 4 305 . 1 1 45 45 LEU HB2 H 1 1.520 0.01 . 2 . . . . . . . . 4067 4 306 . 1 1 45 45 LEU HB3 H 1 1.283 0.01 . 2 . . . . . . . . 4067 4 307 . 1 1 45 45 LEU HG H 1 1.283 0.01 . 1 . . . . . . . . 4067 4 308 . 1 1 45 45 LEU HD11 H 1 0.265 0.01 . 2 . . . . . . . . 4067 4 309 . 1 1 45 45 LEU HD12 H 1 0.265 0.01 . 2 . . . . . . . . 4067 4 310 . 1 1 45 45 LEU HD13 H 1 0.265 0.01 . 2 . . . . . . . . 4067 4 311 . 1 1 45 45 LEU HD21 H 1 0.401 0.01 . 2 . . . . . . . . 4067 4 312 . 1 1 45 45 LEU HD22 H 1 0.401 0.01 . 2 . . . . . . . . 4067 4 313 . 1 1 45 45 LEU HD23 H 1 0.401 0.01 . 2 . . . . . . . . 4067 4 314 . 1 1 46 46 GLN H H 1 8.515 0.01 . 1 . . . . . . . . 4067 4 315 . 1 1 46 46 GLN HA H 1 4.719 0.01 . 1 . . . . . . . . 4067 4 316 . 1 1 46 46 GLN HB2 H 1 1.898 0.01 . 2 . . . . . . . . 4067 4 317 . 1 1 46 46 GLN HB3 H 1 2.328 0.01 . 2 . . . . . . . . 4067 4 318 . 1 1 46 46 GLN HG2 H 1 2.070 0.01 . 1 . . . . . . . . 4067 4 319 . 1 1 46 46 GLN HG3 H 1 2.070 0.01 . 1 . . . . . . . . 4067 4 320 . 1 1 46 46 GLN HE21 H 1 6.789 0.01 . 2 . . . . . . . . 4067 4 321 . 1 1 46 46 GLN HE22 H 1 7.535 0.01 . 2 . . . . . . . . 4067 4 322 . 1 1 47 47 CYS H H 1 9.285 0.01 . 1 . . . . . . . . 4067 4 323 . 1 1 47 47 CYS HA H 1 4.826 0.01 . 1 . . . . . . . . 4067 4 324 . 1 1 47 47 CYS HB2 H 1 1.680 0.01 . 1 . . . . . . . . 4067 4 325 . 1 1 47 47 CYS HB3 H 1 2.534 0.01 . 1 . . . . . . . . 4067 4 326 . 1 1 48 48 ILE H H 1 8.762 0.01 . 1 . . . . . . . . 4067 4 327 . 1 1 48 48 ILE HA H 1 4.337 0.01 . 1 . . . . . . . . 4067 4 328 . 1 1 48 48 ILE HB H 1 2.189 0.01 . 1 . . . . . . . . 4067 4 329 . 1 1 48 48 ILE HG12 H 1 1.172 0.01 . 2 . . . . . . . . 4067 4 330 . 1 1 48 48 ILE HG13 H 1 1.639 0.01 . 2 . . . . . . . . 4067 4 331 . 1 1 48 48 ILE HG21 H 1 0.771 0.01 . 1 . . . . . . . . 4067 4 332 . 1 1 48 48 ILE HG22 H 1 0.771 0.01 . 1 . . . . . . . . 4067 4 333 . 1 1 48 48 ILE HG23 H 1 0.771 0.01 . 1 . . . . . . . . 4067 4 334 . 1 1 48 48 ILE HD11 H 1 0.774 0.01 . 1 . . . . . . . . 4067 4 335 . 1 1 48 48 ILE HD12 H 1 0.774 0.01 . 1 . . . . . . . . 4067 4 336 . 1 1 48 48 ILE HD13 H 1 0.774 0.01 . 1 . . . . . . . . 4067 4 337 . 1 1 49 49 CYS H H 1 8.530 0.01 . 1 . . . . . . . . 4067 4 338 . 1 1 49 49 CYS HA H 1 5.290 0.01 . 1 . . . . . . . . 4067 4 339 . 1 1 49 49 CYS HB2 H 1 2.584 0.01 . 2 . . . . . . . . 4067 4 340 . 1 1 49 49 CYS HB3 H 1 2.682 0.01 . 2 . . . . . . . . 4067 4 341 . 1 1 50 50 ASP H H 1 8.893 0.01 . 1 . . . . . . . . 4067 4 342 . 1 1 50 50 ASP HA H 1 5.518 0.01 . 1 . . . . . . . . 4067 4 343 . 1 1 50 50 ASP HB2 H 1 3.140 0.01 . 2 . . . . . . . . 4067 4 344 . 1 1 50 50 ASP HB3 H 1 2.323 0.01 . 2 . . . . . . . . 4067 4 345 . 1 1 51 51 TYR H H 1 9.793 0.01 . 1 . . . . . . . . 4067 4 346 . 1 1 51 51 TYR HA H 1 4.197 0.01 . 1 . . . . . . . . 4067 4 347 . 1 1 51 51 TYR HB2 H 1 2.885 0.01 . 1 . . . . . . . . 4067 4 348 . 1 1 51 51 TYR HB3 H 1 3.451 0.01 . 1 . . . . . . . . 4067 4 349 . 1 1 51 51 TYR HD1 H 1 7.338 0.01 . 1 . . . . . . . . 4067 4 350 . 1 1 51 51 TYR HD2 H 1 7.338 0.01 . 1 . . . . . . . . 4067 4 351 . 1 1 51 51 TYR HE1 H 1 6.725 0.01 . 1 . . . . . . . . 4067 4 352 . 1 1 51 51 TYR HE2 H 1 6.725 0.01 . 1 . . . . . . . . 4067 4 353 . 1 1 52 52 CYS H H 1 9.596 0.01 . 1 . . . . . . . . 4067 4 354 . 1 1 52 52 CYS HA H 1 4.439 0.01 . 1 . . . . . . . . 4067 4 355 . 1 1 52 52 CYS HB2 H 1 3.116 0.01 . 1 . . . . . . . . 4067 4 356 . 1 1 52 52 CYS HB3 H 1 3.527 0.01 . 1 . . . . . . . . 4067 4 357 . 1 1 53 53 GLU H H 1 8.439 0.01 . 1 . . . . . . . . 4067 4 358 . 1 1 53 53 GLU HA H 1 4.305 0.01 . 1 . . . . . . . . 4067 4 359 . 1 1 53 53 GLU HB2 H 1 1.755 0.01 . 2 . . . . . . . . 4067 4 360 . 1 1 53 53 GLU HB3 H 1 2.003 0.01 . 2 . . . . . . . . 4067 4 361 . 1 1 53 53 GLU HG2 H 1 2.173 0.01 . 2 . . . . . . . . 4067 4 362 . 1 1 53 53 GLU HG3 H 1 2.288 0.01 . 2 . . . . . . . . 4067 4 363 . 1 1 54 54 TYR H H 1 7.878 0.01 . 1 . . . . . . . . 4067 4 364 . 1 1 54 54 TYR HA H 1 4.175 0.01 . 1 . . . . . . . . 4067 4 365 . 1 1 54 54 TYR HB2 H 1 3.155 0.01 . 2 . . . . . . . . 4067 4 366 . 1 1 54 54 TYR HB3 H 1 2.729 0.01 . 2 . . . . . . . . 4067 4 367 . 1 1 54 54 TYR HD1 H 1 7.167 0.01 . 1 . . . . . . . . 4067 4 368 . 1 1 54 54 TYR HD2 H 1 7.167 0.01 . 1 . . . . . . . . 4067 4 369 . 1 1 54 54 TYR HE1 H 1 6.830 0.01 . 1 . . . . . . . . 4067 4 370 . 1 1 54 54 TYR HE2 H 1 6.830 0.01 . 1 . . . . . . . . 4067 4 stop_ save_