data_50886 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50886 _Entry.Title ; Exenatide peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-09 _Entry.Accession_date 2021-04-09 _Entry.Last_release_date 2021-04-10 _Entry.Original_release_date 2021-04-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Subrata Mishra . H. . 0000-0002-1515-3427 50886 2 Sitaram Bhavaraju . . . 0000-0001-9551-8846 50886 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'United States Pharmacopeia' . 50886 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50886 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 146 50886 '15N chemical shifts' 38 50886 '1H chemical shifts' 235 50886 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-11-09 2021-04-09 update BMRB 'update entry citation' 50886 1 . . 2021-05-03 2021-04-09 original author 'original release' 50886 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50886 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34087552 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Facilitated structure verification of the biopharmaceutical peptide exenatide by 2D heteronuclear NMR maps ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pharm. Biomed. Anal.' _Citation.Journal_name_full . _Citation.Journal_volume 203 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-264X _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 114136 _Citation.Page_last 114136 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Subrata Mishra S. H. . . 50886 1 2 Sitaram Bhavaraju S. . . . 50886 1 3 Dale Schmidt D. R. . . 50886 1 4 Kevin Carrick K. L. . . 50886 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50886 _Assembly.ID 1 _Assembly.Name 'Exenatide peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Exenatide peptide' 1 $entity_1 . . yes native no no . . . 50886 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50886 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HGEGTFTSDLSKQMEEEAVR LFIEWLKNGGPSSGAPPPSX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HIS . 50886 1 2 . GLY . 50886 1 3 . GLU . 50886 1 4 . GLY . 50886 1 5 . THR . 50886 1 6 . PHE . 50886 1 7 . THR . 50886 1 8 . SER . 50886 1 9 . ASP . 50886 1 10 . LEU . 50886 1 11 . SER . 50886 1 12 . LYS . 50886 1 13 . GLN . 50886 1 14 . MET . 50886 1 15 . GLU . 50886 1 16 . GLU . 50886 1 17 . GLU . 50886 1 18 . ALA . 50886 1 19 . VAL . 50886 1 20 . ARG . 50886 1 21 . LEU . 50886 1 22 . PHE . 50886 1 23 . ILE . 50886 1 24 . GLU . 50886 1 25 . TRP . 50886 1 26 . LEU . 50886 1 27 . LYS . 50886 1 28 . ASN . 50886 1 29 . GLY . 50886 1 30 . GLY . 50886 1 31 . PRO . 50886 1 32 . SER . 50886 1 33 . SER . 50886 1 34 . GLY . 50886 1 35 . ALA . 50886 1 36 . PRO . 50886 1 37 . PRO . 50886 1 38 . PRO . 50886 1 39 . SER . 50886 1 40 . NH2 . 50886 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . HIS 1 1 50886 1 . GLY 2 2 50886 1 . GLU 3 3 50886 1 . GLY 4 4 50886 1 . THR 5 5 50886 1 . PHE 6 6 50886 1 . THR 7 7 50886 1 . SER 8 8 50886 1 . ASP 9 9 50886 1 . LEU 10 10 50886 1 . SER 11 11 50886 1 . LYS 12 12 50886 1 . GLN 13 13 50886 1 . MET 14 14 50886 1 . GLU 15 15 50886 1 . GLU 16 16 50886 1 . GLU 17 17 50886 1 . ALA 18 18 50886 1 . VAL 19 19 50886 1 . ARG 20 20 50886 1 . LEU 21 21 50886 1 . PHE 22 22 50886 1 . ILE 23 23 50886 1 . GLU 24 24 50886 1 . TRP 25 25 50886 1 . LEU 26 26 50886 1 . LYS 27 27 50886 1 . ASN 28 28 50886 1 . GLY 29 29 50886 1 . GLY 30 30 50886 1 . PRO 31 31 50886 1 . SER 32 32 50886 1 . SER 33 33 50886 1 . GLY 34 34 50886 1 . ALA 35 35 50886 1 . PRO 36 36 50886 1 . PRO 37 37 50886 1 . PRO 38 38 50886 1 . SER 39 39 50886 1 . NH2 40 40 50886 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50886 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 50886 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50886 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 50886 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50886 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 50886 NH2 N SMILES ACDLabs 10.04 50886 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50886 NH2 [NH2] SMILES CACTVS 3.341 50886 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50886 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50886 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50886 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 50886 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 50886 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50886 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50886 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 50886 NH2 2 . SING N HN2 N N 2 . 50886 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50886 _Sample.ID 1 _Sample.Name 'Exenatide non isotopically labeled' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '60% H2O/10% D2O/30%TFE' _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 Exenatide 'natural abundance' . . 1 $entity_1 . . 13.0 . . mM . . . . 50886 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50886 1 3 TFE '[U-99% 2H]' . . . . . . 30 . . '% v/v' . . . . 50886 1 4 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 50886 1 5 H2O 'natural abundance' . . . . . . 60 . . '% v/v' . . . . 50886 1 6 DSS 'natural abundance' . . . . . . 0.01 . . mg/mL . . . . 50886 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50886 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Exenatide NMR sample' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 50886 1 pH 5.35 . pH 50886 1 pressure 1 . atm 50886 1 temperature 315 . K 50886 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50886 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50886 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50886 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50886 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50886 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50886 1 3 '2D 1H-13C HSQC TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50886 1 4 '2D 1H-15N HSQC TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50886 1 5 '2D 1H-13C HMBC (carbonyl selective)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50886 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50886 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '15N, 13C, 1H Assigned Chemical Shifts' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 50886 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 50886 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50886 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50886 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name STRCHExenatide _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 50886 1 2 '2D 1H-15N HSQC' . . . 50886 1 4 '2D 1H-15N HSQC TOCSY' . . . 50886 1 5 '2D 1H-13C HMBC (carbonyl selective)' . . . 50886 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50886 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 HIS HA H 1 4.339 0.002 . 1 . . . . . 1 H HA . 50886 1 2 . 1 . 1 1 1 HIS HB2 H 1 3.333 0.002 . 2 . . . . . 1 H HB2 . 50886 1 3 . 1 . 1 1 1 HIS HD2 H 1 7.323 0.003 . 1 . . . . . 1 H HD2 . 50886 1 4 . 1 . 1 1 1 HIS HE1 H 1 8.358 0.003 . 1 . . . . . 1 H HE1 . 50886 1 5 . 1 . 1 1 1 HIS C C 13 172.866 0.001 . 1 . . . . . 1 H C . 50886 1 6 . 1 . 1 1 1 HIS CA C 13 55.864 0.007 . 1 . . . . . 1 H CA . 50886 1 7 . 1 . 1 1 1 HIS CB C 13 30.090 0.005 . 1 . . . . . 1 H CB . 50886 1 8 . 1 . 1 1 1 HIS CD2 C 13 120.571 0.010 . 1 . . . . . 1 H CD2 . 50886 1 9 . 1 . 1 1 1 HIS CE1 C 13 137.771 0.008 . 1 . . . . . 1 H CE1 . 50886 1 10 . 1 . 1 2 2 GLY HA2 H 1 4.093 0.003 . 2 . . . . . 2 G HA2 . 50886 1 11 . 1 . 1 2 2 GLY HA3 H 1 3.887 0.004 . 2 . . . . . 2 G HA3 . 50886 1 12 . 1 . 1 2 2 GLY C C 13 174.089 0.007 . 1 . . . . . 2 G C . 50886 1 13 . 1 . 1 2 2 GLY CA C 13 45.352 0.008 . 1 . . . . . 2 G CA . 50886 1 14 . 1 . 1 3 3 GLU H H 1 8.902 0.002 . 1 . . . . . 3 E H . 50886 1 15 . 1 . 1 3 3 GLU HA H 1 4.288 0.006 . 1 . . . . . 3 E HA . 50886 1 16 . 1 . 1 3 3 GLU HB2 H 1 2.066 0.009 . 2 . . . . . 3 E HB2 . 50886 1 17 . 1 . 1 3 3 GLU HB3 H 1 2.092 . . 2 . . . . . 3 E HB3 . 50886 1 18 . 1 . 1 3 3 GLU HG2 H 1 2.466 0.003 . 2 . . . . . 3 E HG2 . 50886 1 19 . 1 . 1 3 3 GLU HG3 H 1 2.353 0.007 . 2 . . . . . 3 E HG3 . 50886 1 20 . 1 . 1 3 3 GLU C C 13 177.215 0.006 . 1 . . . . . 3 E C . 50886 1 21 . 1 . 1 3 3 GLU CA C 13 57.976 0.006 . 1 . . . . . 3 E CA . 50886 1 22 . 1 . 1 3 3 GLU CB C 13 29.346 0.004 . 1 . . . . . 3 E CB . 50886 1 23 . 1 . 1 3 3 GLU CG C 13 35.936 0.004 . 1 . . . . . 3 E CG . 50886 1 24 . 1 . 1 3 3 GLU N N 15 121.234 0.008 . 1 . . . . . 3 E N . 50886 1 25 . 1 . 1 4 4 GLY H H 1 8.457 0.002 . 1 . . . . . 4 G H . 50886 1 26 . 1 . 1 4 4 GLY HA2 H 1 4.011 0.001 . 2 . . . . . 4 G HA2 . 50886 1 27 . 1 . 1 4 4 GLY C C 13 174.376 0.010 . 1 . . . . . 4 G C . 50886 1 28 . 1 . 1 4 4 GLY CA C 13 45.561 0.010 . 1 . . . . . 4 G CA . 50886 1 29 . 1 . 1 4 4 GLY N N 15 108.896 . . 1 . . . . . 4 G N . 50886 1 30 . 1 . 1 5 5 THR H H 1 7.848 0.003 . 1 . . . . . 5 T H . 50886 1 31 . 1 . 1 5 5 THR HA H 1 4.351 0.004 . 1 . . . . . 5 T HA . 50886 1 32 . 1 . 1 5 5 THR HB H 1 4.200 0.003 . 1 . . . . . 5 T HB . 50886 1 33 . 1 . 1 5 5 THR HG21 H 1 1.147 0.003 . 1 . . . . . 5 T HG21 . 50886 1 34 . 1 . 1 5 5 THR HG22 H 1 1.147 0.003 . 1 . . . . . 5 T HG21 . 50886 1 35 . 1 . 1 5 5 THR HG23 H 1 1.147 0.003 . 1 . . . . . 5 T HG21 . 50886 1 36 . 1 . 1 5 5 THR C C 13 174.619 0.003 . 1 . . . . . 5 T C . 50886 1 37 . 1 . 1 5 5 THR CA C 13 62.212 0.010 . 1 . . . . . 5 T CA . 50886 1 38 . 1 . 1 5 5 THR CB C 13 69.942 0.010 . 1 . . . . . 5 T CB . 50886 1 39 . 1 . 1 5 5 THR CG2 C 13 21.348 0.009 . 1 . . . . . 5 T CG2 . 50886 1 40 . 1 . 1 5 5 THR N N 15 112.991 0.006 . 1 . . . . . 5 T N . 50886 1 41 . 1 . 1 6 6 PHE H H 1 8.157 0.003 . 1 . . . . . 6 F H . 50886 1 42 . 1 . 1 6 6 PHE HA H 1 4.704 0.005 . 1 . . . . . 6 F HA . 50886 1 43 . 1 . 1 6 6 PHE HB2 H 1 3.224 0.002 . 2 . . . . . 6 F HB2 . 50886 1 44 . 1 . 1 6 6 PHE HB3 H 1 3.152 0.005 . 2 . . . . . 6 F HB3 . 50886 1 45 . 1 . 1 6 6 PHE HD1 H 1 7.288 0.003 . 3 . . . . . 6 F HD1 . 50886 1 46 . 1 . 1 6 6 PHE HE1 H 1 7.111 0.002 . 3 . . . . . 6 F HE1 . 50886 1 47 . 1 . 1 6 6 PHE HZ H 1 7.332 0.004 . 1 . . . . . 6 F HZ . 50886 1 48 . 1 . 1 6 6 PHE C C 13 176.112 0.006 . 1 . . . . . 6 F C . 50886 1 49 . 1 . 1 6 6 PHE CA C 13 58.700 0.011 . 1 . . . . . 6 F CA . 50886 1 50 . 1 . 1 6 6 PHE CB C 13 39.460 0.008 . 1 . . . . . 6 F CB . 50886 1 51 . 1 . 1 6 6 PHE CD1 C 13 131.099 0.006 . 3 . . . . . 6 F CD1 . 50886 1 52 . 1 . 1 6 6 PHE CE1 C 13 131.550 0.006 . 3 . . . . . 6 F CE1 . 50886 1 53 . 1 . 1 6 6 PHE CZ C 13 129.286 0.009 . 1 . . . . . 6 F CZ . 50886 1 54 . 1 . 1 6 6 PHE N N 15 121.588 0.005 . 1 . . . . . 6 F N . 50886 1 55 . 1 . 1 7 7 THR H H 1 7.858 0.003 . 1 . . . . . 7 T H . 50886 1 56 . 1 . 1 7 7 THR HA H 1 4.279 0.010 . 1 . . . . . 7 T HA . 50886 1 57 . 1 . 1 7 7 THR HB H 1 4.293 0.004 . 1 . . . . . 7 T HB . 50886 1 58 . 1 . 1 7 7 THR HG21 H 1 1.234 0.002 . 1 . . . . . 7 T HG21 . 50886 1 59 . 1 . 1 7 7 THR HG22 H 1 1.234 0.002 . 1 . . . . . 7 T HG21 . 50886 1 60 . 1 . 1 7 7 THR HG23 H 1 1.234 0.002 . 1 . . . . . 7 T HG21 . 50886 1 61 . 1 . 1 7 7 THR C C 13 175.101 0.005 . 1 . . . . . 7 T C . 50886 1 62 . 1 . 1 7 7 THR CA C 13 62.722 0.003 . 1 . . . . . 7 T CA . 50886 1 63 . 1 . 1 7 7 THR CB C 13 69.605 0.004 . 1 . . . . . 7 T CB . 50886 1 64 . 1 . 1 7 7 THR CG2 C 13 21.566 0.008 . 1 . . . . . 7 T CG2 . 50886 1 65 . 1 . 1 7 7 THR N N 15 113.174 0.004 . 1 . . . . . 7 T N . 50886 1 66 . 1 . 1 8 8 SER H H 1 8.084 0.003 . 1 . . . . . 8 S H . 50886 1 67 . 1 . 1 8 8 SER HA H 1 4.434 0.003 . 1 . . . . . 8 S HA . 50886 1 68 . 1 . 1 8 8 SER HB2 H 1 4.017 0.004 . 2 . . . . . 8 S HB2 . 50886 1 69 . 1 . 1 8 8 SER HB3 H 1 3.944 0.004 . 2 . . . . . 8 S HB3 . 50886 1 70 . 1 . 1 8 8 SER C C 13 175.033 0.005 . 1 . . . . . 8 S C . 50886 1 71 . 1 . 1 8 8 SER CA C 13 59.480 0.003 . 1 . . . . . 8 S CA . 50886 1 72 . 1 . 1 8 8 SER CB C 13 63.755 0.008 . 1 . . . . . 8 S CB . 50886 1 73 . 1 . 1 8 8 SER N N 15 117.473 0.011 . 1 . . . . . 8 S N . 50886 1 74 . 1 . 1 9 9 ASP H H 1 8.289 0.002 . 1 . . . . . 9 D H . 50886 1 75 . 1 . 1 9 9 ASP HA H 1 4.629 0.005 . 1 . . . . . 9 D HA . 50886 1 76 . 1 . 1 9 9 ASP HB2 H 1 2.800 0.007 . 2 . . . . . 9 D HB2 . 50886 1 77 . 1 . 1 9 9 ASP HB3 H 1 2.746 0.012 . 2 . . . . . 9 D HB3 . 50886 1 78 . 1 . 1 9 9 ASP C C 13 177.396 0.004 . 1 . . . . . 9 D C . 50886 1 79 . 1 . 1 9 9 ASP CA C 13 55.675 0.004 . 1 . . . . . 9 D CA . 50886 1 80 . 1 . 1 9 9 ASP CB C 13 40.655 0.007 . 1 . . . . . 9 D CB . 50886 1 81 . 1 . 1 9 9 ASP CG C 13 179.468 0.004 . 1 . . . . . 9 D CG . 50886 1 82 . 1 . 1 9 9 ASP N N 15 122.151 0.008 . 1 . . . . . 9 D N . 50886 1 83 . 1 . 1 10 10 LEU H H 1 8.109 0.002 . 1 . . . . . 10 L H . 50886 1 84 . 1 . 1 10 10 LEU HA H 1 4.237 0.002 . 1 . . . . . 10 L HA . 50886 1 85 . 1 . 1 10 10 LEU HB2 H 1 1.684 0.007 . 2 . . . . . 10 L HB2 . 50886 1 86 . 1 . 1 10 10 LEU HG H 1 1.685 0.002 . 1 . . . . . 10 L HG . 50886 1 87 . 1 . 1 10 10 LEU HD11 H 1 0.903 0.002 . 2 . . . . . 10 L HD11 . 50886 1 88 . 1 . 1 10 10 LEU HD12 H 1 0.903 0.002 . 2 . . . . . 10 L HD11 . 50886 1 89 . 1 . 1 10 10 LEU HD13 H 1 0.903 0.002 . 2 . . . . . 10 L HD11 . 50886 1 90 . 1 . 1 10 10 LEU HD21 H 1 0.950 0.004 . 2 . . . . . 10 L HD21 . 50886 1 91 . 1 . 1 10 10 LEU HD22 H 1 0.950 0.004 . 2 . . . . . 10 L HD21 . 50886 1 92 . 1 . 1 10 10 LEU HD23 H 1 0.950 0.004 . 2 . . . . . 10 L HD21 . 50886 1 93 . 1 . 1 10 10 LEU CA C 13 57.489 0.009 . 1 . . . . . 10 L CA . 50886 1 94 . 1 . 1 10 10 LEU CB C 13 42.068 0.007 . 1 . . . . . 10 L CB . 50886 1 95 . 1 . 1 10 10 LEU CG C 13 27.079 0.004 . 1 . . . . . 10 L CG . 50886 1 96 . 1 . 1 10 10 LEU CD1 C 13 23.901 0.005 . 2 . . . . . 10 L CD1 . 50886 1 97 . 1 . 1 10 10 LEU CD2 C 13 23.940 0.008 . 2 . . . . . 10 L CD2 . 50886 1 98 . 1 . 1 10 10 LEU N N 15 122.490 0.010 . 1 . . . . . 10 L N . 50886 1 99 . 1 . 1 11 11 SER H H 1 8.127 0.003 . 1 . . . . . 11 S H . 50886 1 100 . 1 . 1 11 11 SER HA H 1 4.213 0.003 . 1 . . . . . 11 S HA . 50886 1 101 . 1 . 1 11 11 SER HB2 H 1 4.043 0.004 . 2 . . . . . 11 S HB2 . 50886 1 102 . 1 . 1 11 11 SER HB3 H 1 3.992 0.006 . 2 . . . . . 11 S HB3 . 50886 1 103 . 1 . 1 11 11 SER C C 13 176.347 0.004 . 1 . . . . . 11 S C . 50886 1 104 . 1 . 1 11 11 SER CA C 13 61.672 0.005 . 1 . . . . . 11 S CA . 50886 1 105 . 1 . 1 11 11 SER CB C 13 62.888 0.006 . 1 . . . . . 11 S CB . 50886 1 106 . 1 . 1 11 11 SER N N 15 114.354 0.010 . 1 . . . . . 11 S N . 50886 1 107 . 1 . 1 12 12 LYS H H 1 7.825 0.002 . 1 . . . . . 12 K H . 50886 1 108 . 1 . 1 12 12 LYS HA H 1 4.197 0.003 . 1 . . . . . 12 K HA . 50886 1 109 . 1 . 1 12 12 LYS HB2 H 1 1.978 0.002 . 2 . . . . . 12 K HB2 . 50886 1 110 . 1 . 1 12 12 LYS HG2 H 1 1.504 0.003 . 2 . . . . . 12 K HG2 . 50886 1 111 . 1 . 1 12 12 LYS HG3 H 1 1.598 0.003 . 2 . . . . . 12 K HG3 . 50886 1 112 . 1 . 1 12 12 LYS HD2 H 1 1.760 0.005 . 2 . . . . . 12 K HD2 . 50886 1 113 . 1 . 1 12 12 LYS HE2 H 1 3.035 0.001 . 2 . . . . . 12 K HE2 . 50886 1 114 . 1 . 1 12 12 LYS C C 13 174.623 . . 1 . . . . . 12 K C . 50886 1 115 . 1 . 1 12 12 LYS CA C 13 58.934 0.006 . 1 . . . . . 12 K CA . 50886 1 116 . 1 . 1 12 12 LYS CB C 13 32.249 0.007 . 1 . . . . . 12 K CB . 50886 1 117 . 1 . 1 12 12 LYS CG C 13 24.916 0.006 . 1 . . . . . 12 K CG . 50886 1 118 . 1 . 1 12 12 LYS CD C 13 29.035 0.006 . 1 . . . . . 12 K CD . 50886 1 119 . 1 . 1 12 12 LYS CE C 13 42.237 0.006 . 1 . . . . . 12 K CE . 50886 1 120 . 1 . 1 12 12 LYS N N 15 121.908 0.008 . 1 . . . . . 12 K N . 50886 1 121 . 1 . 1 13 13 GLN H H 1 7.992 0.002 . 1 . . . . . 13 Q H . 50886 1 122 . 1 . 1 13 13 GLN HA H 1 4.176 0.001 . 1 . . . . . 13 Q HA . 50886 1 123 . 1 . 1 13 13 GLN HB2 H 1 2.232 0.002 . 2 . . . . . 13 Q HB2 . 50886 1 124 . 1 . 1 13 13 GLN HB3 H 1 2.258 0.002 . 2 . . . . . 13 Q HB3 . 50886 1 125 . 1 . 1 13 13 GLN HG2 H 1 2.458 0.002 . 2 . . . . . 13 Q HG2 . 50886 1 126 . 1 . 1 13 13 GLN HG3 H 1 2.434 . . 2 . . . . . 13 Q HG3 . 50886 1 127 . 1 . 1 13 13 GLN HE21 H 1 7.281 0.002 . 2 . . . . . 13 Q HE21 . 50886 1 128 . 1 . 1 13 13 GLN HE22 H 1 6.593 0.002 . 2 . . . . . 13 Q HE22 . 50886 1 129 . 1 . 1 13 13 GLN CA C 13 59.050 0.010 . 1 . . . . . 13 Q CA . 50886 1 130 . 1 . 1 13 13 GLN CB C 13 28.558 0.010 . 1 . . . . . 13 Q CB . 50886 1 131 . 1 . 1 13 13 GLN CG C 13 34.076 0.007 . 1 . . . . . 13 Q CG . 50886 1 132 . 1 . 1 13 13 GLN N N 15 118.840 0.009 . 1 . . . . . 13 Q N . 50886 1 133 . 1 . 1 13 13 GLN NE2 N 15 109.848 0.010 . 1 . . . . . 13 Q NE2 . 50886 1 134 . 1 . 1 14 14 MET H H 1 8.299 0.001 . 1 . . . . . 14 M H . 50886 1 135 . 1 . 1 14 14 MET HA H 1 4.246 0.002 . 1 . . . . . 14 M HA . 50886 1 136 . 1 . 1 14 14 MET HB2 H 1 2.158 0.002 . 2 . . . . . 14 M HB2 . 50886 1 137 . 1 . 1 14 14 MET HB3 H 1 2.229 0.002 . 2 . . . . . 14 M HB3 . 50886 1 138 . 1 . 1 14 14 MET HG2 H 1 2.593 0.002 . 2 . . . . . 14 M HG2 . 50886 1 139 . 1 . 1 14 14 MET HG3 H 1 2.750 0.002 . 2 . . . . . 14 M HG3 . 50886 1 140 . 1 . 1 14 14 MET CA C 13 58.736 0.006 . 1 . . . . . 14 M CA . 50886 1 141 . 1 . 1 14 14 MET CB C 13 32.600 0.005 . 1 . . . . . 14 M CB . 50886 1 142 . 1 . 1 14 14 MET CG C 13 32.413 0.006 . 1 . . . . . 14 M CG . 50886 1 143 . 1 . 1 14 14 MET N N 15 118.423 0.002 . 1 . . . . . 14 M N . 50886 1 144 . 1 . 1 15 15 GLU H H 1 8.100 0.004 . 1 . . . . . 15 E H . 50886 1 145 . 1 . 1 15 15 GLU HA H 1 4.080 0.002 . 1 . . . . . 15 E HA . 50886 1 146 . 1 . 1 15 15 GLU HB2 H 1 2.263 0.011 . 2 . . . . . 15 E HB2 . 50886 1 147 . 1 . 1 15 15 GLU HB3 H 1 2.198 0.002 . 2 . . . . . 15 E HB3 . 50886 1 148 . 1 . 1 15 15 GLU HG2 H 1 2.368 0.005 . 2 . . . . . 15 E HG2 . 50886 1 149 . 1 . 1 15 15 GLU HG3 H 1 2.565 0.003 . 2 . . . . . 15 E HG3 . 50886 1 150 . 1 . 1 15 15 GLU CA C 13 59.442 0.008 . 1 . . . . . 15 E CA . 50886 1 151 . 1 . 1 15 15 GLU CB C 13 28.794 0.006 . 1 . . . . . 15 E CB . 50886 1 152 . 1 . 1 15 15 GLU CG C 13 34.597 0.005 . 1 . . . . . 15 E CG . 50886 1 153 . 1 . 1 15 15 GLU N N 15 119.804 0.008 . 1 . . . . . 15 E N . 50886 1 154 . 1 . 1 16 16 GLU H H 1 8.130 0.001 . 1 . . . . . 16 E H . 50886 1 155 . 1 . 1 16 16 GLU HA H 1 4.029 0.004 . 1 . . . . . 16 E HA . 50886 1 156 . 1 . 1 16 16 GLU HB2 H 1 2.203 0.005 . 2 . . . . . 16 E HB2 . 50886 1 157 . 1 . 1 16 16 GLU HB3 H 1 2.283 0.003 . 2 . . . . . 16 E HB3 . 50886 1 158 . 1 . 1 16 16 GLU HG2 H 1 2.385 0.004 . 2 . . . . . 16 E HG2 . 50886 1 159 . 1 . 1 16 16 GLU HG3 H 1 2.615 0.003 . 2 . . . . . 16 E HG3 . 50886 1 160 . 1 . 1 16 16 GLU CA C 13 59.610 0.008 . 1 . . . . . 16 E CA . 50886 1 161 . 1 . 1 16 16 GLU CB C 13 28.861 0.008 . 1 . . . . . 16 E CB . 50886 1 162 . 1 . 1 16 16 GLU CG C 13 35.451 0.010 . 1 . . . . . 16 E CG . 50886 1 163 . 1 . 1 16 16 GLU N N 15 117.767 0.005 . 1 . . . . . 16 E N . 50886 1 164 . 1 . 1 17 17 GLU H H 1 8.107 0.001 . 1 . . . . . 17 E H . 50886 1 165 . 1 . 1 17 17 GLU HA H 1 4.195 0.004 . 1 . . . . . 17 E HA . 50886 1 166 . 1 . 1 17 17 GLU HB2 H 1 2.243 0.003 . 2 . . . . . 17 E HB2 . 50886 1 167 . 1 . 1 17 17 GLU HG2 H 1 2.501 0.001 . 2 . . . . . 17 E HG2 . 50886 1 168 . 1 . 1 17 17 GLU CA C 13 59.074 0.006 . 1 . . . . . 17 E CA . 50886 1 169 . 1 . 1 17 17 GLU CB C 13 28.587 0.008 . 1 . . . . . 17 E CB . 50886 1 170 . 1 . 1 17 17 GLU CG C 13 34.131 0.008 . 1 . . . . . 17 E CG . 50886 1 171 . 1 . 1 17 17 GLU N N 15 118.856 0.006 . 1 . . . . . 17 E N . 50886 1 172 . 1 . 1 18 18 ALA H H 1 8.106 0.003 . 1 . . . . . 18 A H . 50886 1 173 . 1 . 1 18 18 ALA HA H 1 4.129 0.002 . 1 . . . . . 18 A HA . 50886 1 174 . 1 . 1 18 18 ALA HB1 H 1 1.599 0.003 . 1 . . . . . 18 A HB2 . 50886 1 175 . 1 . 1 18 18 ALA HB2 H 1 1.599 0.003 . 1 . . . . . 18 A HB2 . 50886 1 176 . 1 . 1 18 18 ALA HB3 H 1 1.599 0.003 . 1 . . . . . 18 A HB2 . 50886 1 177 . 1 . 1 18 18 ALA CA C 13 55.706 0.005 . 1 . . . . . 18 A CA . 50886 1 178 . 1 . 1 18 18 ALA CB C 13 17.755 0.004 . 1 . . . . . 18 A CB . 50886 1 179 . 1 . 1 18 18 ALA N N 15 121.505 0.004 . 1 . . . . . 18 A N . 50886 1 180 . 1 . 1 19 19 VAL H H 1 8.039 0.004 . 1 . . . . . 19 V H . 50886 1 181 . 1 . 1 19 19 VAL HA H 1 3.789 0.005 . 1 . . . . . 19 V HA . 50886 1 182 . 1 . 1 19 19 VAL HB H 1 2.273 0.003 . 1 . . . . . 19 V HB . 50886 1 183 . 1 . 1 19 19 VAL HG11 H 1 1.146 0.003 . 2 . . . . . 19 V HG11 . 50886 1 184 . 1 . 1 19 19 VAL HG12 H 1 1.146 0.003 . 2 . . . . . 19 V HG11 . 50886 1 185 . 1 . 1 19 19 VAL HG13 H 1 1.146 0.003 . 2 . . . . . 19 V HG11 . 50886 1 186 . 1 . 1 19 19 VAL HG21 H 1 1.074 0.002 . 2 . . . . . 19 V HG21 . 50886 1 187 . 1 . 1 19 19 VAL HG22 H 1 1.074 0.002 . 2 . . . . . 19 V HG21 . 50886 1 188 . 1 . 1 19 19 VAL HG23 H 1 1.074 0.002 . 2 . . . . . 19 V HG21 . 50886 1 189 . 1 . 1 19 19 VAL CA C 13 66.946 0.007 . 1 . . . . . 19 V CA . 50886 1 190 . 1 . 1 19 19 VAL CB C 13 31.791 0.009 . 1 . . . . . 19 V CB . 50886 1 191 . 1 . 1 19 19 VAL CG1 C 13 22.655 0.008 . 2 . . . . . 19 V CG1 . 50886 1 192 . 1 . 1 19 19 VAL CG2 C 13 21.092 0.006 . 2 . . . . . 19 V CG2 . 50886 1 193 . 1 . 1 19 19 VAL N N 15 117.985 0.001 . 1 . . . . . 19 V N . 50886 1 194 . 1 . 1 20 20 ARG H H 1 8.100 0.001 . 1 . . . . . 20 R H . 50886 1 195 . 1 . 1 20 20 ARG HA H 1 4.025 0.002 . 1 . . . . . 20 R HA . 50886 1 196 . 1 . 1 20 20 ARG HB2 H 1 2.065 0.003 . 2 . . . . . 20 R HB2 . 50886 1 197 . 1 . 1 20 20 ARG HG2 H 1 1.899 0.004 . 2 . . . . . 20 R HG2 . 50886 1 198 . 1 . 1 20 20 ARG HG3 H 1 1.687 0.006 . 2 . . . . . 20 R HG3 . 50886 1 199 . 1 . 1 20 20 ARG HD2 H 1 3.277 0.006 . 2 . . . . . 20 R HD2 . 50886 1 200 . 1 . 1 20 20 ARG HE H 1 7.595 0.005 . 1 . . . . . 20 R HE . 50886 1 201 . 1 . 1 20 20 ARG CA C 13 60.320 0.005 . 1 . . . . . 20 R CA . 50886 1 202 . 1 . 1 20 20 ARG CB C 13 29.929 0.008 . 1 . . . . . 20 R CB . 50886 1 203 . 1 . 1 20 20 ARG CG C 13 28.005 0.008 . 1 . . . . . 20 R CG . 50886 1 204 . 1 . 1 20 20 ARG CD C 13 43.374 0.007 . 1 . . . . . 20 R CD . 50886 1 205 . 1 . 1 20 20 ARG N N 15 119.320 0.008 . 1 . . . . . 20 R N . 50886 1 206 . 1 . 1 20 20 ARG NE N 15 83.653 . . 1 . . . . . 20 R NE . 50886 1 207 . 1 . 1 21 21 LEU H H 1 8.373 0.003 . 1 . . . . . 21 L H . 50886 1 208 . 1 . 1 21 21 LEU HA H 1 4.179 0.003 . 1 . . . . . 21 L HA . 50886 1 209 . 1 . 1 21 21 LEU HB2 H 1 2.028 0.006 . 2 . . . . . 21 L HB2 . 50886 1 210 . 1 . 1 21 21 LEU HB3 H 1 1.585 0.004 . 2 . . . . . 21 L HB3 . 50886 1 211 . 1 . 1 21 21 LEU HG H 1 1.920 . . 1 . . . . . 21 L HG . 50886 1 212 . 1 . 1 21 21 LEU HD11 H 1 0.970 0.002 . 2 . . . . . 21 L HD11 . 50886 1 213 . 1 . 1 21 21 LEU HD12 H 1 0.970 0.002 . 2 . . . . . 21 L HD11 . 50886 1 214 . 1 . 1 21 21 LEU HD13 H 1 0.970 0.002 . 2 . . . . . 21 L HD11 . 50886 1 215 . 1 . 1 21 21 LEU HD21 H 1 0.940 0.001 . 2 . . . . . 21 L HD21 . 50886 1 216 . 1 . 1 21 21 LEU HD22 H 1 0.940 0.001 . 2 . . . . . 21 L HD21 . 50886 1 217 . 1 . 1 21 21 LEU HD23 H 1 0.940 0.001 . 2 . . . . . 21 L HD21 . 50886 1 218 . 1 . 1 21 21 LEU CA C 13 58.077 0.008 . . . . . . . 21 L CA . 50886 1 219 . 1 . 1 21 21 LEU CB C 13 42.069 0.011 . . . . . . . 21 L CB . 50886 1 220 . 1 . 1 21 21 LEU CG C 13 27.043 . . . . . . . . 21 L CG . 50886 1 221 . 1 . 1 21 21 LEU CD1 C 13 24.870 0.002 . 2 . . . . . 21 L CD1 . 50886 1 222 . 1 . 1 21 21 LEU CD2 C 13 22.944 0.003 . 2 . . . . . 21 L CD2 . 50886 1 223 . 1 . 1 21 21 LEU N N 15 118.928 0.009 . 1 . . . . . 21 L N . 50886 1 224 . 1 . 1 22 22 PHE H H 1 8.287 0.001 . 1 . . . . . 22 F H . 50886 1 225 . 1 . 1 22 22 PHE HA H 1 4.256 0.002 . 1 . . . . . 22 F HA . 50886 1 226 . 1 . 1 22 22 PHE HB2 H 1 3.410 0.006 . 2 . . . . . 22 F HB2 . 50886 1 227 . 1 . 1 22 22 PHE HB3 H 1 3.262 0.003 . 2 . . . . . 22 F HB3 . 50886 1 228 . 1 . 1 22 22 PHE HD1 H 1 7.353 0.002 . 3 . . . . . 22 F HD1 . 50886 1 229 . 1 . 1 22 22 PHE HE1 H 1 7.301 0.001 . 3 . . . . . 22 F HE1 . 50886 1 230 . 1 . 1 22 22 PHE HZ H 1 7.297 . . 1 . . . . . 22 F HZ . 50886 1 231 . 1 . 1 22 22 PHE CA C 13 62.164 0.005 . 1 . . . . . 22 F CA . 50886 1 232 . 1 . 1 22 22 PHE CB C 13 39.427 0.010 . 1 . . . . . 22 F CB . 50886 1 233 . 1 . 1 22 22 PHE CD1 C 13 131.379 0.006 . 3 . . . . . 22 F CD1 . 50886 1 234 . 1 . 1 22 22 PHE CE1 C 13 131.859 0.003 . 3 . . . . . 22 F CE1 . 50886 1 235 . 1 . 1 22 22 PHE CZ C 13 129.805 . . 1 . . . . . 22 F CZ . 50886 1 236 . 1 . 1 22 22 PHE N N 15 121.970 0.002 . 1 . . . . . 22 F N . 50886 1 237 . 1 . 1 23 23 ILE H H 1 8.709 0.001 . 1 . . . . . 23 I H . 50886 1 238 . 1 . 1 23 23 ILE HA H 1 3.698 0.005 . 1 . . . . . 23 I HA . 50886 1 239 . 1 . 1 23 23 ILE HB H 1 2.158 0.001 . 1 . . . . . 23 I HB . 50886 1 240 . 1 . 1 23 23 ILE HG12 H 1 1.383 0.002 . 2 . . . . . 23 I HG12 . 50886 1 241 . 1 . 1 23 23 ILE HG13 H 1 1.976 0.002 . 2 . . . . . 23 I HG13 . 50886 1 242 . 1 . 1 23 23 ILE HG21 H 1 0.977 0.005 . 1 . . . . . 23 I HG21 . 50886 1 243 . 1 . 1 23 23 ILE HG22 H 1 0.977 0.005 . 1 . . . . . 23 I HG21 . 50886 1 244 . 1 . 1 23 23 ILE HG23 H 1 0.977 0.005 . 1 . . . . . 23 I HG21 . 50886 1 245 . 1 . 1 23 23 ILE HD11 H 1 0.927 0.002 . 1 . . . . . 23 I HD11 . 50886 1 246 . 1 . 1 23 23 ILE HD12 H 1 0.927 0.002 . 1 . . . . . 23 I HD11 . 50886 1 247 . 1 . 1 23 23 ILE HD13 H 1 0.927 0.002 . 1 . . . . . 23 I HD11 . 50886 1 248 . 1 . 1 23 23 ILE C C 13 175.028 . . 1 . . . . . 23 I C . 50886 1 249 . 1 . 1 23 23 ILE CA C 13 65.275 0.005 . 1 . . . . . 23 I CA . 50886 1 250 . 1 . 1 23 23 ILE CB C 13 37.350 0.005 . 1 . . . . . 23 I CB . 50886 1 251 . 1 . 1 23 23 ILE CG1 C 13 29.119 0.009 . 1 . . . . . 23 I CG1 . 50886 1 252 . 1 . 1 23 23 ILE CG2 C 13 17.041 0.011 . 1 . . . . . 23 I CG2 . 50886 1 253 . 1 . 1 23 23 ILE CD1 C 13 12.200 0.009 . 1 . . . . . 23 I CD1 . 50886 1 254 . 1 . 1 23 23 ILE N N 15 119.284 0.008 . 1 . . . . . 23 I N . 50886 1 255 . 1 . 1 24 24 GLU H H 1 8.282 0.003 . 1 . . . . . 24 E H . 50886 1 256 . 1 . 1 24 24 GLU HA H 1 4.019 0.002 . 1 . . . . . 24 E HA . 50886 1 257 . 1 . 1 24 24 GLU HB2 H 1 2.257 0.004 . 2 . . . . . 24 E HB2 . 50886 1 258 . 1 . 1 24 24 GLU HG2 H 1 2.493 0.001 . 2 . . . . . 24 E HG2 . 50886 1 259 . 1 . 1 24 24 GLU HG3 H 1 2.467 0.003 . 2 . . . . . 24 E HG3 . 50886 1 260 . 1 . 1 24 24 GLU CA C 13 59.725 0.006 . 1 . . . . . 24 E CA . 50886 1 261 . 1 . 1 24 24 GLU CB C 13 28.690 0.009 . 1 . . . . . 24 E CB . 50886 1 262 . 1 . 1 24 24 GLU CG C 13 35.139 0.003 . 1 . . . . . 24 E CG . 50886 1 263 . 1 . 1 24 24 GLU N N 15 119.676 0.005 . 1 . . . . . 24 E N . 50886 1 264 . 1 . 1 25 25 TRP H H 1 8.415 0.003 . 1 . . . . . 25 W H . 50886 1 265 . 1 . 1 25 25 TRP HA H 1 4.262 0.004 . 1 . . . . . 25 W HA . 50886 1 266 . 1 . 1 25 25 TRP HB2 H 1 3.771 0.008 . 2 . . . . . 25 W HB2 . 50886 1 267 . 1 . 1 25 25 TRP HB3 H 1 3.249 0.002 . 2 . . . . . 25 W HB3 . 50886 1 268 . 1 . 1 25 25 TRP HD1 H 1 7.118 0.002 . 1 . . . . . 25 W HD1 . 50886 1 269 . 1 . 1 25 25 TRP HE1 H 1 9.739 0.002 . 1 . . . . . 25 W HE1 . 50886 1 270 . 1 . 1 25 25 TRP HE3 H 1 7.260 0.009 . 1 . . . . . 25 W HE3 . 50886 1 271 . 1 . 1 25 25 TRP HZ2 H 1 7.275 0.003 . 1 . . . . . 25 W HZ2 . 50886 1 272 . 1 . 1 25 25 TRP HZ3 H 1 7.025 0.002 . 1 . . . . . 25 W HZ3 . 50886 1 273 . 1 . 1 25 25 TRP HH2 H 1 7.124 0.001 . 1 . . . . . 25 W HH2 . 50886 1 274 . 1 . 1 25 25 TRP CA C 13 61.933 0.009 . 1 . . . . . 25 W CA . 50886 1 275 . 1 . 1 25 25 TRP CB C 13 27.927 0.005 . 1 . . . . . 25 W CB . 50886 1 276 . 1 . 1 25 25 TRP CD1 C 13 127.300 0.006 . 1 . . . . . 25 W CD1 . 50886 1 277 . 1 . 1 25 25 TRP CE3 C 13 121.015 0.008 . 1 . . . . . 25 W CE3 . 50886 1 278 . 1 . 1 25 25 TRP CZ2 C 13 113.956 0.008 . 1 . . . . . 25 W CZ2 . 50886 1 279 . 1 . 1 25 25 TRP CZ3 C 13 122.334 0.007 . 1 . . . . . 25 W CZ3 . 50886 1 280 . 1 . 1 25 25 TRP CH2 C 13 123.426 0.005 . 1 . . . . . 25 W CH2 . 50886 1 281 . 1 . 1 25 25 TRP N N 15 122.081 0.007 . 1 . . . . . 25 W N . 50886 1 282 . 1 . 1 25 25 TRP NE1 N 15 130.870 . . 1 . . . . . 25 W NE1 . 50886 1 283 . 1 . 1 26 26 LEU H H 1 8.601 . . 1 . . . . . 26 L H . 50886 1 284 . 1 . 1 26 26 LEU HA H 1 3.397 0.005 . 1 . . . . . 26 L HA . 50886 1 285 . 1 . 1 26 26 LEU HB2 H 1 1.922 0.003 . 2 . . . . . 26 L HB2 . 50886 1 286 . 1 . 1 26 26 LEU HB3 H 1 1.384 0.006 . 2 . . . . . 26 L HB3 . 50886 1 287 . 1 . 1 26 26 LEU HG H 1 1.607 0.001 . 1 . . . . . 26 L HG . 50886 1 288 . 1 . 1 26 26 LEU HD11 H 1 0.766 0.002 . 2 . . . . . 26 L HD11 . 50886 1 289 . 1 . 1 26 26 LEU HD12 H 1 0.766 0.002 . 2 . . . . . 26 L HD11 . 50886 1 290 . 1 . 1 26 26 LEU HD13 H 1 0.766 0.002 . 2 . . . . . 26 L HD11 . 50886 1 291 . 1 . 1 26 26 LEU HD21 H 1 0.799 0.002 . 2 . . . . . 26 L HD21 . 50886 1 292 . 1 . 1 26 26 LEU HD22 H 1 0.799 0.002 . 2 . . . . . 26 L HD21 . 50886 1 293 . 1 . 1 26 26 LEU HD23 H 1 0.799 0.002 . 2 . . . . . 26 L HD21 . 50886 1 294 . 1 . 1 26 26 LEU CA C 13 58.415 0.006 . 1 . . . . . 26 L CA . 50886 1 295 . 1 . 1 26 26 LEU CB C 13 42.089 0.008 . 1 . . . . . 26 L CB . 50886 1 296 . 1 . 1 26 26 LEU CG C 13 26.113 0.010 . 1 . . . . . 26 L CG . 50886 1 297 . 1 . 1 26 26 LEU CD1 C 13 23.199 0.009 . 2 . . . . . 26 L CD1 . 50886 1 298 . 1 . 1 26 26 LEU CD2 C 13 25.074 0.005 . 2 . . . . . 26 L CD2 . 50886 1 299 . 1 . 1 26 26 LEU N N 15 121.111 0.006 . 1 . . . . . 26 L N . 50886 1 300 . 1 . 1 27 27 LYS H H 1 8.826 0.004 . 1 . . . . . 27 K H . 50886 1 301 . 1 . 1 27 27 LYS HA H 1 3.928 0.004 . 1 . . . . . 27 K HA . 50886 1 302 . 1 . 1 27 27 LYS HB2 H 1 1.965 0.004 . 2 . . . . . 27 K HB2 . 50886 1 303 . 1 . 1 27 27 LYS HB3 H 1 1.915 0.002 . 2 . . . . . 27 K HB3 . 50886 1 304 . 1 . 1 27 27 LYS HG2 H 1 1.664 0.004 . 2 . . . . . 27 K HG2 . 50886 1 305 . 1 . 1 27 27 LYS HG3 H 1 1.488 0.008 . 2 . . . . . 27 K HG3 . 50886 1 306 . 1 . 1 27 27 LYS HD2 H 1 1.682 0.003 . 2 . . . . . 27 K HD2 . 50886 1 307 . 1 . 1 27 27 LYS HD3 H 1 1.659 0.001 . 2 . . . . . 27 K HD3 . 50886 1 308 . 1 . 1 27 27 LYS HE2 H 1 2.954 0.003 . 2 . . . . . 27 K HE2 . 50886 1 309 . 1 . 1 27 27 LYS CA C 13 59.227 0.008 . 1 . . . . . 27 K CA . 50886 1 310 . 1 . 1 27 27 LYS CB C 13 32.261 0.004 . 1 . . . . . 27 K CB . 50886 1 311 . 1 . 1 27 27 LYS CG C 13 25.020 0.003 . 1 . . . . . 27 K CG . 50886 1 312 . 1 . 1 27 27 LYS CD C 13 29.489 0.006 . 1 . . . . . 27 K CD . 50886 1 313 . 1 . 1 27 27 LYS CE C 13 41.909 0.007 . 1 . . . . . 27 K CE . 50886 1 314 . 1 . 1 27 27 LYS N N 15 120.217 0.007 . 1 . . . . . 27 K N . 50886 1 315 . 1 . 1 28 28 ASN H H 1 7.595 0.004 . 1 . . . . . 28 N H . 50886 1 316 . 1 . 1 28 28 ASN HA H 1 4.760 0.005 . 1 . . . . . 28 N HA . 50886 1 317 . 1 . 1 28 28 ASN HB2 H 1 2.988 . . 2 . . . . . 28 N HB2 . 50886 1 318 . 1 . 1 28 28 ASN HB3 H 1 2.767 . . 2 . . . . . 28 N HB3 . 50886 1 319 . 1 . 1 28 28 ASN HD21 H 1 6.879 . . 2 . . . . . 28 N HD21 . 50886 1 320 . 1 . 1 28 28 ASN HD22 H 1 7.612 . . 2 . . . . . 28 N HD22 . 50886 1 321 . 1 . 1 28 28 ASN CA C 13 53.515 0.008 . 1 . . . . . 28 N CA . 50886 1 322 . 1 . 1 28 28 ASN CB C 13 39.395 0.005 . 1 . . . . . 28 N CB . 50886 1 323 . 1 . 1 28 28 ASN N N 15 115.675 0.005 . 1 . . . . . 28 N N . 50886 1 324 . 1 . 1 28 28 ASN ND2 N 15 112.791 0.008 . 1 . . . . . 28 N ND2 . 50886 1 325 . 1 . 1 29 29 GLY H H 1 7.674 0.002 . 1 . . . . . 29 G H . 50886 1 326 . 1 . 1 29 29 GLY HA2 H 1 4.163 . . 2 . . . . . 29 G HA2 . 50886 1 327 . 1 . 1 29 29 GLY HA3 H 1 3.550 0.007 . 2 . . . . . 29 G HA3 . 50886 1 328 . 1 . 1 29 29 GLY CA C 13 44.848 0.007 . 1 . . . . . 29 G CA . 50886 1 329 . 1 . 1 29 29 GLY N N 15 106.026 . . 1 . . . . . 29 G N . 50886 1 330 . 1 . 1 30 30 GLY H H 1 8.195 0.002 . 1 . . . . . 30 G H . 50886 1 331 . 1 . 1 30 30 GLY HA2 H 1 2.757 0.005 . 2 . . . . . 30 G HA2 . 50886 1 332 . 1 . 1 30 30 GLY HA3 H 1 1.628 0.007 . 2 . . . . . 30 G HA3 . 50886 1 333 . 1 . 1 30 30 GLY CA C 13 44.245 0.003 . 1 . . . . . 30 G CA . 50886 1 334 . 1 . 1 30 30 GLY N N 15 111.444 0.006 . 1 . . . . . 30 G N . 50886 1 335 . 1 . 1 31 31 PRO HA H 1 4.487 0.003 . 1 . . . . . 31 P HA . 50886 1 336 . 1 . 1 31 31 PRO HB2 H 1 2.415 0.002 . 2 . . . . . 31 P HB2 . 50886 1 337 . 1 . 1 31 31 PRO HB3 H 1 2.017 0.001 . 2 . . . . . 31 P HB3 . 50886 1 338 . 1 . 1 31 31 PRO HG2 H 1 2.057 0.003 . 2 . . . . . 31 P HG2 . 50886 1 339 . 1 . 1 31 31 PRO HG3 H 1 1.968 0.002 . 2 . . . . . 31 P HG3 . 50886 1 340 . 1 . 1 31 31 PRO HD2 H 1 2.973 0.009 . 2 . . . . . 31 P HD2 . 50886 1 341 . 1 . 1 31 31 PRO HD3 H 1 3.589 0.004 . 2 . . . . . 31 P HD3 . 50886 1 342 . 1 . 1 31 31 PRO C C 13 177.651 0.010 . 1 . . . . . 31 P C . 50886 1 343 . 1 . 1 31 31 PRO CA C 13 64.884 0.003 . 1 . . . . . 31 P CA . 50886 1 344 . 1 . 1 31 31 PRO CB C 13 31.694 0.006 . 1 . . . . . 31 P CB . 50886 1 345 . 1 . 1 31 31 PRO CG C 13 26.953 0.008 . 1 . . . . . 31 P CG . 50886 1 346 . 1 . 1 31 31 PRO CD C 13 50.447 0.007 . 1 . . . . . 31 P CD . 50886 1 347 . 1 . 1 32 32 SER H H 1 7.679 0.003 . 1 . . . . . 32 S H . 50886 1 348 . 1 . 1 32 32 SER HA H 1 4.434 0.004 . 1 . . . . . 32 S HA . 50886 1 349 . 1 . 1 32 32 SER HB2 H 1 3.971 0.004 . 2 . . . . . 32 S HB2 . 50886 1 350 . 1 . 1 32 32 SER HB3 H 1 3.912 0.006 . 2 . . . . . 32 S HB3 . 50886 1 351 . 1 . 1 32 32 SER C C 13 174.851 0.006 . 1 . . . . . 32 S C . 50886 1 352 . 1 . 1 32 32 SER CA C 13 59.603 0.002 . 1 . . . . . 32 S CA . 50886 1 353 . 1 . 1 32 32 SER CB C 13 63.439 0.003 . 1 . . . . . 32 S CB . 50886 1 354 . 1 . 1 32 32 SER N N 15 112.414 0.005 . 1 . . . . . 32 S N . 50886 1 355 . 1 . 1 33 33 SER H H 1 8.011 0.003 . 1 . . . . . 33 S H . 50886 1 356 . 1 . 1 33 33 SER HA H 1 4.351 0.002 . 1 . . . . . 33 S HA . 50886 1 357 . 1 . 1 33 33 SER HB2 H 1 3.992 0.002 . 2 . . . . . 33 S HB2 . 50886 1 358 . 1 . 1 33 33 SER HB3 H 1 3.804 0.007 . 2 . . . . . 33 S HB3 . 50886 1 359 . 1 . 1 33 33 SER C C 13 175.392 0.004 . 1 . . . . . 33 S C . 50886 1 360 . 1 . 1 33 33 SER CA C 13 59.726 0.006 . 1 . . . . . 33 S CA . 50886 1 361 . 1 . 1 33 33 SER CB C 13 64.900 0.006 . 1 . . . . . 33 S CB . 50886 1 362 . 1 . 1 33 33 SER N N 15 116.577 0.005 . 1 . . . . . 33 S N . 50886 1 363 . 1 . 1 34 34 GLY H H 1 7.880 0.005 . 1 . . . . . 34 G H . 50886 1 364 . 1 . 1 34 34 GLY HA2 H 1 4.240 0.003 . 2 . . . . . 34 G HA2 . 50886 1 365 . 1 . 1 34 34 GLY HA3 H 1 3.844 0.003 . 2 . . . . . 34 G HA3 . 50886 1 366 . 1 . 1 34 34 GLY C C 13 172.820 0.004 . 1 . . . . . 34 G C . 50886 1 367 . 1 . 1 34 34 GLY CA C 13 45.391 0.009 . 1 . . . . . 34 G CA . 50886 1 368 . 1 . 1 34 34 GLY N N 15 109.324 . . 1 . . . . . 34 G N . 50886 1 369 . 1 . 1 35 35 ALA H H 1 8.017 0.003 . 1 . . . . . 35 A H . 50886 1 370 . 1 . 1 35 35 ALA HA H 1 4.856 0.003 . 1 . . . . . 35 A HA . 50886 1 371 . 1 . 1 35 35 ALA HB1 H 1 1.468 0.001 . 1 . . . . . 35 A HB2 . 50886 1 372 . 1 . 1 35 35 ALA HB2 H 1 1.468 0.001 . 1 . . . . . 35 A HB2 . 50886 1 373 . 1 . 1 35 35 ALA HB3 H 1 1.468 0.001 . 1 . . . . . 35 A HB2 . 50886 1 374 . 1 . 1 35 35 ALA C C 13 175.291 . . 1 . . . . . 35 A C . 50886 1 375 . 1 . 1 35 35 ALA CA C 13 49.619 0.009 . 1 . . . . . 35 A CA . 50886 1 376 . 1 . 1 35 35 ALA CB C 13 18.865 0.008 . 1 . . . . . 35 A CB . 50886 1 377 . 1 . 1 35 35 ALA N N 15 123.792 0.009 . 1 . . . . . 35 A N . 50886 1 378 . 1 . 1 36 36 PRO HA H 1 4.646 0.005 . 1 . . . . . 36 P HA . 50886 1 379 . 1 . 1 36 36 PRO HB2 H 1 1.891 0.005 . 2 . . . . . 36 P HB2 . 50886 1 380 . 1 . 1 36 36 PRO HB3 H 1 2.224 0.003 . 2 . . . . . 36 P HB3 . 50886 1 381 . 1 . 1 36 36 PRO HG2 H 1 2.022 . . 2 . . . . . 36 P HG2 . 50886 1 382 . 1 . 1 36 36 PRO HD2 H 1 3.838 0.002 . 2 . . . . . 36 P HD2 . 50886 1 383 . 1 . 1 36 36 PRO HD3 H 1 3.672 0.002 . 2 . . . . . 36 P HD3 . 50886 1 384 . 1 . 1 36 36 PRO C C 13 173.325 . . 1 . . . . . 36 P C . 50886 1 385 . 1 . 1 36 36 PRO CA C 13 61.197 0.006 . 1 . . . . . 36 P CA . 50886 1 386 . 1 . 1 36 36 PRO CB C 13 30.337 0.009 . 1 . . . . . 36 P CB . 50886 1 387 . 1 . 1 36 36 PRO CG C 13 26.866 0.010 . 1 . . . . . 36 P CG . 50886 1 388 . 1 . 1 36 36 PRO CD C 13 50.228 0.003 . 1 . . . . . 36 P CD . 50886 1 389 . 1 . 1 37 37 PRO HA H 1 3.443 0.005 . 1 . . . . . 37 P HA . 50886 1 390 . 1 . 1 37 37 PRO HB2 H 1 1.559 0.003 . 2 . . . . . 37 P HB2 . 50886 1 391 . 1 . 1 37 37 PRO HB3 H 1 1.243 0.005 . 2 . . . . . 37 P HB3 . 50886 1 392 . 1 . 1 37 37 PRO HG2 H 1 1.833 0.006 . 2 . . . . . 37 P HG2 . 50886 1 393 . 1 . 1 37 37 PRO HG3 H 1 1.607 0.003 . 2 . . . . . 37 P HG3 . 50886 1 394 . 1 . 1 37 37 PRO HD2 H 1 3.462 0.004 . 2 . . . . . 37 P HD2 . 50886 1 395 . 1 . 1 37 37 PRO CA C 13 60.706 0.003 . 1 . . . . . 37 P CA . 50886 1 396 . 1 . 1 37 37 PRO CB C 13 29.674 0.005 . 1 . . . . . 37 P CB . 50886 1 397 . 1 . 1 37 37 PRO CG C 13 26.608 0.005 . 1 . . . . . 37 P CG . 50886 1 398 . 1 . 1 37 37 PRO CD C 13 49.553 0.006 . 1 . . . . . 37 P CD . 50886 1 399 . 1 . 1 38 38 PRO HA H 1 4.372 0.003 . 1 . . . . . 38 P HA . 50886 1 400 . 1 . 1 38 38 PRO HB2 H 1 2.218 0.003 . 2 . . . . . 38 P HB2 . 50886 1 401 . 1 . 1 38 38 PRO HB3 H 1 1.952 0.004 . 2 . . . . . 38 P HB3 . 50886 1 402 . 1 . 1 38 38 PRO HG2 H 1 1.958 0.001 . 2 . . . . . 38 P HG2 . 50886 1 403 . 1 . 1 38 38 PRO HD2 H 1 3.236 0.003 . 2 . . . . . 38 P HD2 . 50886 1 404 . 1 . 1 38 38 PRO C C 13 176.140 0.005 . 1 . . . . . 38 P C . 50886 1 405 . 1 . 1 38 38 PRO CA C 13 63.101 0.007 . 1 . . . . . 38 P CA . 50886 1 406 . 1 . 1 38 38 PRO CB C 13 31.489 0.009 . 1 . . . . . 38 P CB . 50886 1 407 . 1 . 1 38 38 PRO CG C 13 27.238 0.010 . 1 . . . . . 38 P CG . 50886 1 408 . 1 . 1 38 38 PRO CD C 13 49.858 0.008 . 1 . . . . . 38 P CD . 50886 1 409 . 1 . 1 39 39 SER H H 1 7.755 0.002 . 1 . . . . . 39 S H . 50886 1 410 . 1 . 1 39 39 SER HA H 1 4.376 0.004 . 1 . . . . . 39 S HA . 50886 1 411 . 1 . 1 39 39 SER HB2 H 1 3.866 0.003 . 2 . . . . . 39 S HB2 . 50886 1 412 . 1 . 1 39 39 SER HB3 H 1 3.793 0.006 . 2 . . . . . 39 S HB3 . 50886 1 413 . 1 . 1 39 39 SER C C 13 176.716 . . 1 . . . . . 39 S C . 50886 1 414 . 1 . 1 39 39 SER CA C 13 57.763 0.010 . 1 . . . . . 39 S CA . 50886 1 415 . 1 . 1 39 39 SER CB C 13 64.206 0.009 . 1 . . . . . 39 S CB . 50886 1 416 . 1 . 1 39 39 SER N N 15 113.988 0.008 . 1 . . . . . 39 S N . 50886 1 417 . 1 . 1 40 40 NH2 HN1 H 1 7.300 . . 2 . . . . . 40 X HN1 . 50886 1 418 . 1 . 1 40 40 NH2 HN2 H 1 6.831 . . 2 . . . . . 40 X HN2 . 50886 1 419 . 1 . 1 40 40 NH2 N N 15 106.373 0.003 . 1 . . . . . 40 X N . 50886 1 stop_ save_