data_53490 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53490 _Entry.Title ; HMGB1 B-box domain at pH 7.4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-23 _Entry.Accession_date 2025-12-23 _Entry.Last_release_date 2025-12-23 _Entry.Original_release_date 2025-12-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignment for HMGB1-Bbox protein at 35C pH7.4.' _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 Jonathan Paz-Villatoro . M. . 0009-0004-5692-6168 53490 2 Binhan Yu . . . 0000-0002-8958-3470 53490 3 Orion Songe . . . 0009-0002-0741-8453 53490 4 Xi Wang . . . 0009-0002-8995-8719 53490 5 Junji Iwahara . . . 0000-0003-4732-2173 53490 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53490 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 53490 '15N chemical shifts' 87 53490 '1H chemical shifts' 166 53490 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-05-18 . original BMRB . 53490 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53489 'Oxidized HMGB1 B-box domain at pH 7.4' 53490 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53490 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42133810 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cysteine thiol-to-sulfonate oxidation induces unfolding for the functional switching of the extracellular HMGB1 protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 123 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2538042123 _Citation.Page_last e2538042123 _Citation.Year 2026 _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 Jonathan Paz-Villatoro . M. . . 53490 1 2 Binhan Yu . . . . 53490 1 3 Orion Songe . . . . 53490 1 4 Xi Wang . . . . 53490 1 5 Junji Iwahara . . . . 53490 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Electrostatic potential' 53490 1 'Molecular switch' 53490 1 Oxidation 53490 1 'Post-translational modification' 53490 1 'Protein unfolding' 53490 1 'Reactive oxygen species' 53490 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53490 _Assembly.ID 1 _Assembly.Name 'HMGB1 B-box domain' _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 'HMGB1 B-box domain' 1 $entity_1 . . yes native no no . . . 53490 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53490 _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 ; GDPNAPKRPPSAFFLFCSEY RPKIKGEHPGLSIGDVAKKL GEMWNNTAADDKQPYEKKAA KLKEKYEKDIAAYRAKGKPD AAKKGVV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 90-176 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 ; The first G arises from the codon at the cloning site of the expression vector. The sequence from the second residue to the last residue corresponds to the human HMGB1 residues 91-176. ; _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 90 GLY . 53490 1 2 91 ASP . 53490 1 3 92 PRO . 53490 1 4 93 ASN . 53490 1 5 94 ALA . 53490 1 6 95 PRO . 53490 1 7 96 LYS . 53490 1 8 97 ARG . 53490 1 9 98 PRO . 53490 1 10 99 PRO . 53490 1 11 100 SER . 53490 1 12 101 ALA . 53490 1 13 102 PHE . 53490 1 14 103 PHE . 53490 1 15 104 LEU . 53490 1 16 105 PHE . 53490 1 17 106 CYS . 53490 1 18 107 SER . 53490 1 19 108 GLU . 53490 1 20 109 TYR . 53490 1 21 110 ARG . 53490 1 22 111 PRO . 53490 1 23 112 LYS . 53490 1 24 113 ILE . 53490 1 25 114 LYS . 53490 1 26 115 GLY . 53490 1 27 116 GLU . 53490 1 28 117 HIS . 53490 1 29 118 PRO . 53490 1 30 119 GLY . 53490 1 31 120 LEU . 53490 1 32 121 SER . 53490 1 33 122 ILE . 53490 1 34 123 GLY . 53490 1 35 124 ASP . 53490 1 36 125 VAL . 53490 1 37 126 ALA . 53490 1 38 127 LYS . 53490 1 39 128 LYS . 53490 1 40 129 LEU . 53490 1 41 130 GLY . 53490 1 42 131 GLU . 53490 1 43 132 MET . 53490 1 44 133 TRP . 53490 1 45 134 ASN . 53490 1 46 135 ASN . 53490 1 47 136 THR . 53490 1 48 137 ALA . 53490 1 49 138 ALA . 53490 1 50 139 ASP . 53490 1 51 140 ASP . 53490 1 52 141 LYS . 53490 1 53 142 GLN . 53490 1 54 143 PRO . 53490 1 55 144 TYR . 53490 1 56 145 GLU . 53490 1 57 146 LYS . 53490 1 58 147 LYS . 53490 1 59 148 ALA . 53490 1 60 149 ALA . 53490 1 61 150 LYS . 53490 1 62 151 LEU . 53490 1 63 152 LYS . 53490 1 64 153 GLU . 53490 1 65 154 LYS . 53490 1 66 155 TYR . 53490 1 67 156 GLU . 53490 1 68 157 LYS . 53490 1 69 158 ASP . 53490 1 70 159 ILE . 53490 1 71 160 ALA . 53490 1 72 161 ALA . 53490 1 73 162 TYR . 53490 1 74 163 ARG . 53490 1 75 164 ALA . 53490 1 76 165 LYS . 53490 1 77 166 GLY . 53490 1 78 167 LYS . 53490 1 79 168 PRO . 53490 1 80 169 ASP . 53490 1 81 170 ALA . 53490 1 82 171 ALA . 53490 1 83 172 LYS . 53490 1 84 173 LYS . 53490 1 85 174 GLY . 53490 1 86 175 VAL . 53490 1 87 176 VAL . 53490 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 . GLY 1 1 53490 1 . ASP 2 2 53490 1 . PRO 3 3 53490 1 . ASN 4 4 53490 1 . ALA 5 5 53490 1 . PRO 6 6 53490 1 . LYS 7 7 53490 1 . ARG 8 8 53490 1 . PRO 9 9 53490 1 . PRO 10 10 53490 1 . SER 11 11 53490 1 . ALA 12 12 53490 1 . PHE 13 13 53490 1 . PHE 14 14 53490 1 . LEU 15 15 53490 1 . PHE 16 16 53490 1 . CYS 17 17 53490 1 . SER 18 18 53490 1 . GLU 19 19 53490 1 . TYR 20 20 53490 1 . ARG 21 21 53490 1 . PRO 22 22 53490 1 . LYS 23 23 53490 1 . ILE 24 24 53490 1 . LYS 25 25 53490 1 . GLY 26 26 53490 1 . GLU 27 27 53490 1 . HIS 28 28 53490 1 . PRO 29 29 53490 1 . GLY 30 30 53490 1 . LEU 31 31 53490 1 . SER 32 32 53490 1 . ILE 33 33 53490 1 . GLY 34 34 53490 1 . ASP 35 35 53490 1 . VAL 36 36 53490 1 . ALA 37 37 53490 1 . LYS 38 38 53490 1 . LYS 39 39 53490 1 . LEU 40 40 53490 1 . GLY 41 41 53490 1 . GLU 42 42 53490 1 . MET 43 43 53490 1 . TRP 44 44 53490 1 . ASN 45 45 53490 1 . ASN 46 46 53490 1 . THR 47 47 53490 1 . ALA 48 48 53490 1 . ALA 49 49 53490 1 . ASP 50 50 53490 1 . ASP 51 51 53490 1 . LYS 52 52 53490 1 . GLN 53 53 53490 1 . PRO 54 54 53490 1 . TYR 55 55 53490 1 . GLU 56 56 53490 1 . LYS 57 57 53490 1 . LYS 58 58 53490 1 . ALA 59 59 53490 1 . ALA 60 60 53490 1 . LYS 61 61 53490 1 . LEU 62 62 53490 1 . LYS 63 63 53490 1 . GLU 64 64 53490 1 . LYS 65 65 53490 1 . TYR 66 66 53490 1 . GLU 67 67 53490 1 . LYS 68 68 53490 1 . ASP 69 69 53490 1 . ILE 70 70 53490 1 . ALA 71 71 53490 1 . ALA 72 72 53490 1 . TYR 73 73 53490 1 . ARG 74 74 53490 1 . ALA 75 75 53490 1 . LYS 76 76 53490 1 . GLY 77 77 53490 1 . LYS 78 78 53490 1 . PRO 79 79 53490 1 . ASP 80 80 53490 1 . ALA 81 81 53490 1 . ALA 82 82 53490 1 . LYS 83 83 53490 1 . LYS 84 84 53490 1 . GLY 85 85 53490 1 . VAL 86 86 53490 1 . VAL 87 87 53490 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 53490 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . . . 53490 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 53490 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-11 . . . 53490 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53490 _Sample.ID 1 _Sample.Name 'HMGB1 B-box domain at pH 7.4' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.4mM 13C,15N-labeled HMGB1 B-box domain in a buffer of 10 mM potassium phosphate (pH7.4), 100 mM NaCl, and 5% D2O at 35C.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 53490 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53490 1 3 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 53490 1 4 'HMGB1 B-box domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 53490 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 53490 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH7.4 at 35 @C' _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' 120 . mM 53490 1 pH 7.4 . pH 53490 1 pressure 1 . atm 53490 1 temperature 308 . K 53490 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53490 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53490 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53490 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 53490 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53490 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600MHz _NMR_spectrometer.Details 'Equipped with a 1H/13C/15N/31P QCI cryoprobe' _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 53490 _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-15N HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 2 '3D H(CA)NCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct detected' 53490 1 3 '3D H(CA)CON' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct detected' 53490 1 4 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 5 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 6 '3D CBCA(CO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 7 '3D HN(CA)CO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 8 '3D H(CCO)NH' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 9 '3D CBCACON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct detected' 53490 1 10 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53490 1 11 '2D (HCA)CON' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '13C direct detected' 53490 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 53490 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1mM DSS in sample' _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 . . . . . 53490 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53490 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53490 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 53490 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-15N HSQC' . . . 53490 1 2 '3D H(CA)NCO' . . . 53490 1 3 '3D H(CA)CON' . . . 53490 1 4 '3D HNCO' . . . 53490 1 5 '3D HNCA' . . . 53490 1 6 '3D CBCA(CO)NH' . . . 53490 1 7 '3D HN(CA)CO' . . . 53490 1 8 '3D H(CCO)NH' . . . 53490 1 9 '3D CBCACON' . . . 53490 1 10 '1D 1H' . . . 53490 1 11 '2D (HCA)CON' . . . 53490 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 . . 53490 1 2 $software_2 . . 53490 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 GLY HA3 H 1 3.623 0.00 . . . . . . . 90 GLY HA3 . 53490 1 2 . 1 . 1 1 1 GLY C C 13 172.232 0.02 . . . . . . . 90 GLY C . 53490 1 3 . 1 . 1 1 1 GLY CA C 13 44.281 0.00 . . . . . . . 90 GLY CA . 53490 1 4 . 1 . 1 2 2 ASP HA H 1 4.931 0.00 . . . . . . . 91 ASP HA . 53490 1 5 . 1 . 1 2 2 ASP C C 13 175.627 0.00 . . . . . . . 91 ASP C . 53490 1 6 . 1 . 1 2 2 ASP CA C 13 51.583 0.00 . . . . . . . 91 ASP CA . 53490 1 7 . 1 . 1 2 2 ASP CB C 13 41.634 0.00 . . . . . . . 91 ASP CB . 53490 1 8 . 1 . 1 2 2 ASP N N 15 121.218 0.01 . . . . . . . 91 ASP N . 53490 1 9 . 1 . 1 3 3 PRO HA H 1 4.404 0.00 . . . . . . . 92 PRO HA . 53490 1 10 . 1 . 1 3 3 PRO HD2 H 1 3.926 0.00 . . . . . . . 92 PRO HD2 . 53490 1 11 . 1 . 1 3 3 PRO C C 13 176.859 0.00 . . . . . . . 92 PRO C . 53490 1 12 . 1 . 1 3 3 PRO CA C 13 63.963 0.00 . . . . . . . 92 PRO CA . 53490 1 13 . 1 . 1 3 3 PRO CB C 13 32.084 0.00 . . . . . . . 92 PRO CB . 53490 1 14 . 1 . 1 3 3 PRO N N 15 138.582 0.01 . . . . . . . 92 PRO N . 53490 1 15 . 1 . 1 4 4 ASN HA H 1 4.675 0.01 . . . . . . . 93 ASN HA . 53490 1 16 . 1 . 1 4 4 ASN C C 13 174.236 0.01 . . . . . . . 93 ASN C . 53490 1 17 . 1 . 1 4 4 ASN CA C 13 53.005 0.02 . . . . . . . 93 ASN CA . 53490 1 18 . 1 . 1 4 4 ASN CB C 13 39.148 0.02 . . . . . . . 93 ASN CB . 53490 1 19 . 1 . 1 4 4 ASN N N 15 116.382 0.01 . . . . . . . 93 ASN N . 53490 1 20 . 1 . 1 5 5 ALA H H 1 7.338 0.01 . . . . . . . 94 ALA H . 53490 1 21 . 1 . 1 5 5 ALA HA H 1 3.615 0.00 . . . . . . . 94 ALA HA . 53490 1 22 . 1 . 1 5 5 ALA C C 13 175.056 0.00 . . . . . . . 94 ALA C . 53490 1 23 . 1 . 1 5 5 ALA CA C 13 50.502 0.01 . . . . . . . 94 ALA CA . 53490 1 24 . 1 . 1 5 5 ALA CB C 13 17.422 0.00 . . . . . . . 94 ALA CB . 53490 1 25 . 1 . 1 5 5 ALA N N 15 123.800 0.04 . . . . . . . 94 ALA N . 53490 1 26 . 1 . 1 6 6 PRO HA H 1 4.305 0.00 . . . . . . . 95 PRO HA . 53490 1 27 . 1 . 1 6 6 PRO HD3 H 1 3.181 0.00 . . . . . . . 95 PRO HD3 . 53490 1 28 . 1 . 1 6 6 PRO C C 13 175.789 0.00 . . . . . . . 95 PRO C . 53490 1 29 . 1 . 1 6 6 PRO CA C 13 62.938 0.06 . . . . . . . 95 PRO CA . 53490 1 30 . 1 . 1 6 6 PRO CB C 13 31.763 0.02 . . . . . . . 95 PRO CB . 53490 1 31 . 1 . 1 6 6 PRO CG C 13 27.457 0.00 . . . . . . . 95 PRO CG . 53490 1 32 . 1 . 1 6 6 PRO CD C 13 49.854 0.00 . . . . . . . 95 PRO CD . 53490 1 33 . 1 . 1 6 6 PRO N N 15 134.927 0.01 . . . . . . . 95 PRO N . 53490 1 34 . 1 . 1 7 7 LYS H H 1 8.408 0.00 . . . . . . . 96 LYS H . 53490 1 35 . 1 . 1 7 7 LYS HA H 1 4.266 0.01 . . . . . . . 96 LYS HA . 53490 1 36 . 1 . 1 7 7 LYS C C 13 175.863 0.01 . . . . . . . 96 LYS C . 53490 1 37 . 1 . 1 7 7 LYS CA C 13 55.506 0.09 . . . . . . . 96 LYS CA . 53490 1 38 . 1 . 1 7 7 LYS CB C 13 33.220 0.04 . . . . . . . 96 LYS CB . 53490 1 39 . 1 . 1 7 7 LYS CG C 13 24.751 0.00 . . . . . . . 96 LYS CG . 53490 1 40 . 1 . 1 7 7 LYS CD C 13 28.730 0.00 . . . . . . . 96 LYS CD . 53490 1 41 . 1 . 1 7 7 LYS CE C 13 42.216 0.00 . . . . . . . 96 LYS CE . 53490 1 42 . 1 . 1 7 7 LYS N N 15 123.272 0.02 . . . . . . . 96 LYS N . 53490 1 43 . 1 . 1 8 8 ARG H H 1 8.207 0.00 . . . . . . . 97 ARG H . 53490 1 44 . 1 . 1 8 8 ARG HA H 1 3.418 0.00 . . . . . . . 97 ARG HA . 53490 1 45 . 1 . 1 8 8 ARG C C 13 174.326 0.00 . . . . . . . 97 ARG C . 53490 1 46 . 1 . 1 8 8 ARG CA C 13 54.496 0.01 . . . . . . . 97 ARG CA . 53490 1 47 . 1 . 1 8 8 ARG CB C 13 29.017 0.00 . . . . . . . 97 ARG CB . 53490 1 48 . 1 . 1 8 8 ARG N N 15 122.752 0.02 . . . . . . . 97 ARG N . 53490 1 49 . 1 . 1 9 9 PRO HA H 1 4.595 0.00 . . . . . . . 98 PRO HA . 53490 1 50 . 1 . 1 9 9 PRO HD3 H 1 3.650 0.00 . . . . . . . 98 PRO HD3 . 53490 1 51 . 1 . 1 9 9 PRO C C 13 173.891 0.01 . . . . . . . 98 PRO C . 53490 1 52 . 1 . 1 9 9 PRO CA C 13 60.997 0.00 . . . . . . . 98 PRO CA . 53490 1 53 . 1 . 1 9 9 PRO CB C 13 30.732 0.00 . . . . . . . 98 PRO CB . 53490 1 54 . 1 . 1 9 9 PRO N N 15 136.054 0.01 . . . . . . . 98 PRO N . 53490 1 55 . 1 . 1 10 10 PRO HA H 1 4.313 0.00 . . . . . . . 99 PRO HA . 53490 1 56 . 1 . 1 10 10 PRO HD3 H 1 3.475 0.00 . . . . . . . 99 PRO HD3 . 53490 1 57 . 1 . 1 10 10 PRO C C 13 175.719 0.00 . . . . . . . 99 PRO C . 53490 1 58 . 1 . 1 10 10 PRO CA C 13 61.908 0.06 . . . . . . . 99 PRO CA . 53490 1 59 . 1 . 1 10 10 PRO CB C 13 32.964 0.06 . . . . . . . 99 PRO CB . 53490 1 60 . 1 . 1 10 10 PRO CG C 13 26.908 0.00 . . . . . . . 99 PRO CG . 53490 1 61 . 1 . 1 10 10 PRO CD C 13 50.347 0.00 . . . . . . . 99 PRO CD . 53490 1 62 . 1 . 1 10 10 PRO N N 15 133.665 0.03 . . . . . . . 99 PRO N . 53490 1 63 . 1 . 1 11 11 SER H H 1 7.728 0.00 . . . . . . . 100 SER H . 53490 1 64 . 1 . 1 11 11 SER HA H 1 4.462 0.01 . . . . . . . 100 SER HA . 53490 1 65 . 1 . 1 11 11 SER C C 13 174.496 0.00 . . . . . . . 100 SER C . 53490 1 66 . 1 . 1 11 11 SER CA C 13 56.458 0.03 . . . . . . . 100 SER CA . 53490 1 67 . 1 . 1 11 11 SER CB C 13 65.793 0.02 . . . . . . . 100 SER CB . 53490 1 68 . 1 . 1 11 11 SER N N 15 114.390 0.01 . . . . . . . 100 SER N . 53490 1 69 . 1 . 1 12 12 ALA H H 1 8.978 0.00 . . . . . . . 101 ALA H . 53490 1 70 . 1 . 1 12 12 ALA HA H 1 4.015 0.00 . . . . . . . 101 ALA HA . 53490 1 71 . 1 . 1 12 12 ALA C C 13 178.490 0.00 . . . . . . . 101 ALA C . 53490 1 72 . 1 . 1 12 12 ALA CA C 13 56.054 0.09 . . . . . . . 101 ALA CA . 53490 1 73 . 1 . 1 12 12 ALA CB C 13 18.693 0.09 . . . . . . . 101 ALA CB . 53490 1 74 . 1 . 1 12 12 ALA N N 15 122.742 0.02 . . . . . . . 101 ALA N . 53490 1 75 . 1 . 1 13 13 PHE H H 1 8.328 0.00 . . . . . . . 102 PHE H . 53490 1 76 . 1 . 1 13 13 PHE C C 13 177.169 0.00 . . . . . . . 102 PHE C . 53490 1 77 . 1 . 1 13 13 PHE CA C 13 58.966 0.08 . . . . . . . 102 PHE CA . 53490 1 78 . 1 . 1 13 13 PHE CB C 13 38.669 0.06 . . . . . . . 102 PHE CB . 53490 1 79 . 1 . 1 13 13 PHE N N 15 115.944 0.02 . . . . . . . 102 PHE N . 53490 1 80 . 1 . 1 14 14 PHE H H 1 8.067 0.00 . . . . . . . 103 PHE H . 53490 1 81 . 1 . 1 14 14 PHE C C 13 178.930 0.01 . . . . . . . 103 PHE C . 53490 1 82 . 1 . 1 14 14 PHE CA C 13 61.870 0.05 . . . . . . . 103 PHE CA . 53490 1 83 . 1 . 1 14 14 PHE CB C 13 38.550 0.02 . . . . . . . 103 PHE CB . 53490 1 84 . 1 . 1 14 14 PHE N N 15 122.461 0.04 . . . . . . . 103 PHE N . 53490 1 85 . 1 . 1 15 15 LEU H H 1 8.200 0.00 . . . . . . . 104 LEU H . 53490 1 86 . 1 . 1 15 15 LEU HA H 1 4.052 0.00 . . . . . . . 104 LEU HA . 53490 1 87 . 1 . 1 15 15 LEU C C 13 179.630 0.01 . . . . . . . 104 LEU C . 53490 1 88 . 1 . 1 15 15 LEU CA C 13 58.174 0.04 . . . . . . . 104 LEU CA . 53490 1 89 . 1 . 1 15 15 LEU CB C 13 42.073 0.06 . . . . . . . 104 LEU CB . 53490 1 90 . 1 . 1 15 15 LEU CG C 13 26.564 0.00 . . . . . . . 104 LEU CG . 53490 1 91 . 1 . 1 15 15 LEU CD1 C 13 22.329 0.00 . . . . . . . 104 LEU CD1 . 53490 1 92 . 1 . 1 15 15 LEU N N 15 121.100 0.02 . . . . . . . 104 LEU N . 53490 1 93 . 1 . 1 16 16 PHE H H 1 8.084 0.00 . . . . . . . 105 PHE H . 53490 1 94 . 1 . 1 16 16 PHE HA H 1 3.732 0.00 . . . . . . . 105 PHE HA . 53490 1 95 . 1 . 1 16 16 PHE C C 13 177.602 0.01 . . . . . . . 105 PHE C . 53490 1 96 . 1 . 1 16 16 PHE CA C 13 61.435 0.05 . . . . . . . 105 PHE CA . 53490 1 97 . 1 . 1 16 16 PHE CB C 13 39.152 0.04 . . . . . . . 105 PHE CB . 53490 1 98 . 1 . 1 16 16 PHE N N 15 123.768 0.04 . . . . . . . 105 PHE N . 53490 1 99 . 1 . 1 17 17 CYS H H 1 8.419 0.00 . . . . . . . 106 CYS H . 53490 1 100 . 1 . 1 17 17 CYS HA H 1 3.625 0.00 . . . . . . . 106 CYS HA . 53490 1 101 . 1 . 1 17 17 CYS C C 13 176.246 0.01 . . . . . . . 106 CYS C . 53490 1 102 . 1 . 1 17 17 CYS CA C 13 63.978 0.06 . . . . . . . 106 CYS CA . 53490 1 103 . 1 . 1 17 17 CYS CB C 13 26.378 0.08 . . . . . . . 106 CYS CB . 53490 1 104 . 1 . 1 17 17 CYS N N 15 118.133 0.06 . . . . . . . 106 CYS N . 53490 1 105 . 1 . 1 18 18 SER H H 1 8.018 0.00 . . . . . . . 107 SER H . 53490 1 106 . 1 . 1 18 18 SER HA H 1 3.862 0.00 . . . . . . . 107 SER HA . 53490 1 107 . 1 . 1 18 18 SER C C 13 175.185 0.01 . . . . . . . 107 SER C . 53490 1 108 . 1 . 1 18 18 SER CA C 13 61.594 0.23 . . . . . . . 107 SER CA . 53490 1 109 . 1 . 1 18 18 SER CB C 13 62.596 0.09 . . . . . . . 107 SER CB . 53490 1 110 . 1 . 1 18 18 SER N N 15 114.775 0.03 . . . . . . . 107 SER N . 53490 1 111 . 1 . 1 19 19 GLU H H 1 7.097 0.01 . . . . . . . 108 GLU H . 53490 1 112 . 1 . 1 19 19 GLU HA H 1 4.019 0.00 . . . . . . . 108 GLU HA . 53490 1 113 . 1 . 1 19 19 GLU C C 13 177.884 0.00 . . . . . . . 108 GLU C . 53490 1 114 . 1 . 1 19 19 GLU CA C 13 58.101 0.04 . . . . . . . 108 GLU CA . 53490 1 115 . 1 . 1 19 19 GLU CB C 13 29.871 0.05 . . . . . . . 108 GLU CB . 53490 1 116 . 1 . 1 19 19 GLU CG C 13 35.563 0.00 . . . . . . . 108 GLU CG . 53490 1 117 . 1 . 1 19 19 GLU N N 15 119.011 0.03 . . . . . . . 108 GLU N . 53490 1 118 . 1 . 1 20 20 TYR H H 1 7.881 0.00 . . . . . . . 109 TYR H . 53490 1 119 . 1 . 1 20 20 TYR HA H 1 4.068 0.01 . . . . . . . 109 TYR HA . 53490 1 120 . 1 . 1 20 20 TYR C C 13 176.913 0.00 . . . . . . . 109 TYR C . 53490 1 121 . 1 . 1 20 20 TYR CA C 13 61.664 0.03 . . . . . . . 109 TYR CA . 53490 1 122 . 1 . 1 20 20 TYR CB C 13 39.522 0.01 . . . . . . . 109 TYR CB . 53490 1 123 . 1 . 1 20 20 TYR N N 15 114.619 0.02 . . . . . . . 109 TYR N . 53490 1 124 . 1 . 1 21 21 ARG H H 1 9.063 0.00 . . . . . . . 110 ARG H . 53490 1 125 . 1 . 1 21 21 ARG HA H 1 3.875 0.00 . . . . . . . 110 ARG HA . 53490 1 126 . 1 . 1 21 21 ARG C C 13 174.099 0.01 . . . . . . . 110 ARG C . 53490 1 127 . 1 . 1 21 21 ARG CA C 13 62.410 0.01 . . . . . . . 110 ARG CA . 53490 1 128 . 1 . 1 21 21 ARG CB C 13 27.262 0.00 . . . . . . . 110 ARG CB . 53490 1 129 . 1 . 1 21 21 ARG N N 15 123.421 0.02 . . . . . . . 110 ARG N . 53490 1 130 . 1 . 1 22 22 PRO HA H 1 4.223 0.00 . . . . . . . 111 PRO HA . 53490 1 131 . 1 . 1 22 22 PRO HD3 H 1 3.451 0.00 . . . . . . . 111 PRO HD3 . 53490 1 132 . 1 . 1 22 22 PRO C C 13 179.576 0.01 . . . . . . . 111 PRO C . 53490 1 133 . 1 . 1 22 22 PRO CA C 13 65.576 0.05 . . . . . . . 111 PRO CA . 53490 1 134 . 1 . 1 22 22 PRO CB C 13 30.779 0.08 . . . . . . . 111 PRO CB . 53490 1 135 . 1 . 1 22 22 PRO CG C 13 27.989 0.00 . . . . . . . 111 PRO CG . 53490 1 136 . 1 . 1 22 22 PRO CD C 13 50.163 0.00 . . . . . . . 111 PRO CD . 53490 1 137 . 1 . 1 22 22 PRO N N 15 133.682 0.02 . . . . . . . 111 PRO N . 53490 1 138 . 1 . 1 23 23 LYS H H 1 6.769 0.01 . . . . . . . 112 LYS H . 53490 1 139 . 1 . 1 23 23 LYS HA H 1 4.075 0.00 . . . . . . . 112 LYS HA . 53490 1 140 . 1 . 1 23 23 LYS C C 13 179.003 0.01 . . . . . . . 112 LYS C . 53490 1 141 . 1 . 1 23 23 LYS CA C 13 58.846 0.09 . . . . . . . 112 LYS CA . 53490 1 142 . 1 . 1 23 23 LYS CB C 13 32.363 0.06 . . . . . . . 112 LYS CB . 53490 1 143 . 1 . 1 23 23 LYS CG C 13 25.034 0.00 . . . . . . . 112 LYS CG . 53490 1 144 . 1 . 1 23 23 LYS CD C 13 29.320 0.00 . . . . . . . 112 LYS CD . 53490 1 145 . 1 . 1 23 23 LYS CE C 13 42.040 0.00 . . . . . . . 112 LYS CE . 53490 1 146 . 1 . 1 23 23 LYS N N 15 117.469 0.02 . . . . . . . 112 LYS N . 53490 1 147 . 1 . 1 24 24 ILE H H 1 8.094 0.00 . . . . . . . 113 ILE H . 53490 1 148 . 1 . 1 24 24 ILE HA H 1 3.990 0.01 . . . . . . . 113 ILE HA . 53490 1 149 . 1 . 1 24 24 ILE C C 13 177.983 0.00 . . . . . . . 113 ILE C . 53490 1 150 . 1 . 1 24 24 ILE CA C 13 63.644 0.03 . . . . . . . 113 ILE CA . 53490 1 151 . 1 . 1 24 24 ILE CB C 13 37.364 0.06 . . . . . . . 113 ILE CB . 53490 1 152 . 1 . 1 24 24 ILE CG1 C 13 28.109 0.00 . . . . . . . 113 ILE CG1 . 53490 1 153 . 1 . 1 24 24 ILE CG2 C 13 18.537 0.00 . . . . . . . 113 ILE CG2 . 53490 1 154 . 1 . 1 24 24 ILE CD1 C 13 12.799 0.00 . . . . . . . 113 ILE CD1 . 53490 1 155 . 1 . 1 24 24 ILE N N 15 119.642 0.06 . . . . . . . 113 ILE N . 53490 1 156 . 1 . 1 25 25 LYS H H 1 8.167 0.00 . . . . . . . 114 LYS H . 53490 1 157 . 1 . 1 25 25 LYS HA H 1 3.977 0.01 . . . . . . . 114 LYS HA . 53490 1 158 . 1 . 1 25 25 LYS C C 13 178.351 0.01 . . . . . . . 114 LYS C . 53490 1 159 . 1 . 1 25 25 LYS CA C 13 58.805 0.06 . . . . . . . 114 LYS CA . 53490 1 160 . 1 . 1 25 25 LYS CB C 13 31.842 0.04 . . . . . . . 114 LYS CB . 53490 1 161 . 1 . 1 25 25 LYS CG C 13 24.933 0.00 . . . . . . . 114 LYS CG . 53490 1 162 . 1 . 1 25 25 LYS CD C 13 28.793 0.00 . . . . . . . 114 LYS CD . 53490 1 163 . 1 . 1 25 25 LYS CE C 13 41.606 0.00 . . . . . . . 114 LYS CE . 53490 1 164 . 1 . 1 25 25 LYS N N 15 118.781 0.02 . . . . . . . 114 LYS N . 53490 1 165 . 1 . 1 26 26 GLY H H 1 7.585 0.00 . . . . . . . 115 GLY H . 53490 1 166 . 1 . 1 26 26 GLY HA3 H 1 3.812 0.00 . . . . . . . 115 GLY HA3 . 53490 1 167 . 1 . 1 26 26 GLY C C 13 175.062 0.01 . . . . . . . 115 GLY C . 53490 1 168 . 1 . 1 26 26 GLY CA C 13 46.073 0.09 . . . . . . . 115 GLY CA . 53490 1 169 . 1 . 1 26 26 GLY N N 15 103.774 0.03 . . . . . . . 115 GLY N . 53490 1 170 . 1 . 1 27 27 GLU H H 1 7.450 0.00 . . . . . . . 116 GLU H . 53490 1 171 . 1 . 1 27 27 GLU HA H 1 4.046 0.00 . . . . . . . 116 GLU HA . 53490 1 172 . 1 . 1 27 27 GLU C C 13 176.000 0.00 . . . . . . . 116 GLU C . 53490 1 173 . 1 . 1 27 27 GLU CA C 13 57.537 0.06 . . . . . . . 116 GLU CA . 53490 1 174 . 1 . 1 27 27 GLU CB C 13 31.039 0.13 . . . . . . . 116 GLU CB . 53490 1 175 . 1 . 1 27 27 GLU CG C 13 36.516 0.00 . . . . . . . 116 GLU CG . 53490 1 176 . 1 . 1 27 27 GLU N N 15 119.332 0.02 . . . . . . . 116 GLU N . 53490 1 177 . 1 . 1 28 28 HIS H H 1 7.847 0.00 . . . . . . . 117 HIS H . 53490 1 178 . 1 . 1 28 28 HIS HA H 1 4.974 0.00 . . . . . . . 117 HIS HA . 53490 1 179 . 1 . 1 28 28 HIS C C 13 172.540 0.01 . . . . . . . 117 HIS C . 53490 1 180 . 1 . 1 28 28 HIS CA C 13 53.266 0.02 . . . . . . . 117 HIS CA . 53490 1 181 . 1 . 1 28 28 HIS CB C 13 30.748 0.00 . . . . . . . 117 HIS CB . 53490 1 182 . 1 . 1 28 28 HIS N N 15 116.788 0.02 . . . . . . . 117 HIS N . 53490 1 183 . 1 . 1 29 29 PRO HA H 1 4.534 0.00 . . . . . . . 118 PRO HA . 53490 1 184 . 1 . 1 29 29 PRO HD3 H 1 3.555 0.00 . . . . . . . 118 PRO HD3 . 53490 1 185 . 1 . 1 29 29 PRO C C 13 178.118 0.00 . . . . . . . 118 PRO C . 53490 1 186 . 1 . 1 29 29 PRO CA C 13 64.482 0.00 . . . . . . . 118 PRO CA . 53490 1 187 . 1 . 1 29 29 PRO CB C 13 31.780 0.00 . . . . . . . 118 PRO CB . 53490 1 188 . 1 . 1 29 29 PRO N N 15 136.798 0.03 . . . . . . . 118 PRO N . 53490 1 189 . 1 . 1 30 30 GLY HA2 H 1 4.031 0.00 . . . . . . . 119 GLY HA2 . 53490 1 190 . 1 . 1 30 30 GLY HA3 H 1 3.760 0.00 . . . . . . . 119 GLY HA3 . 53490 1 191 . 1 . 1 30 30 GLY C C 13 174.735 0.01 . . . . . . . 119 GLY C . 53490 1 192 . 1 . 1 30 30 GLY CA C 13 45.177 0.07 . . . . . . . 119 GLY CA . 53490 1 193 . 1 . 1 30 30 GLY N N 15 107.654 0.02 . . . . . . . 119 GLY N . 53490 1 194 . 1 . 1 31 31 LEU H H 1 7.323 0.00 . . . . . . . 120 LEU H . 53490 1 195 . 1 . 1 31 31 LEU HA H 1 4.399 0.00 . . . . . . . 120 LEU HA . 53490 1 196 . 1 . 1 31 31 LEU C C 13 177.653 0.00 . . . . . . . 120 LEU C . 53490 1 197 . 1 . 1 31 31 LEU CA C 13 55.039 0.03 . . . . . . . 120 LEU CA . 53490 1 198 . 1 . 1 31 31 LEU CB C 13 42.966 0.02 . . . . . . . 120 LEU CB . 53490 1 199 . 1 . 1 31 31 LEU CG C 13 25.406 0.00 . . . . . . . 120 LEU CG . 53490 1 200 . 1 . 1 31 31 LEU CD1 C 13 22.956 0.00 . . . . . . . 120 LEU CD1 . 53490 1 201 . 1 . 1 31 31 LEU N N 15 121.016 0.03 . . . . . . . 120 LEU N . 53490 1 202 . 1 . 1 32 32 SER H H 1 9.164 0.00 . . . . . . . 121 SER H . 53490 1 203 . 1 . 1 32 32 SER HA H 1 4.429 0.00 . . . . . . . 121 SER HA . 53490 1 204 . 1 . 1 32 32 SER C C 13 174.845 0.01 . . . . . . . 121 SER C . 53490 1 205 . 1 . 1 32 32 SER CA C 13 57.450 0.09 . . . . . . . 121 SER CA . 53490 1 206 . 1 . 1 32 32 SER CB C 13 65.165 0.04 . . . . . . . 121 SER CB . 53490 1 207 . 1 . 1 32 32 SER N N 15 120.599 0.02 . . . . . . . 121 SER N . 53490 1 208 . 1 . 1 33 33 ILE H H 1 8.629 0.01 . . . . . . . 122 ILE H . 53490 1 209 . 1 . 1 33 33 ILE HA H 1 3.837 0.00 . . . . . . . 122 ILE HA . 53490 1 210 . 1 . 1 33 33 ILE C C 13 179.076 0.01 . . . . . . . 122 ILE C . 53490 1 211 . 1 . 1 33 33 ILE CA C 13 64.674 0.05 . . . . . . . 122 ILE CA . 53490 1 212 . 1 . 1 33 33 ILE CB C 13 37.721 0.16 . . . . . . . 122 ILE CB . 53490 1 213 . 1 . 1 33 33 ILE CG2 C 13 17.356 0.00 . . . . . . . 122 ILE CG2 . 53490 1 214 . 1 . 1 33 33 ILE N N 15 120.594 0.02 . . . . . . . 122 ILE N . 53490 1 215 . 1 . 1 34 34 GLY H H 1 8.591 0.01 . . . . . . . 123 GLY H . 53490 1 216 . 1 . 1 34 34 GLY C C 13 176.554 0.02 . . . . . . . 123 GLY C . 53490 1 217 . 1 . 1 34 34 GLY CA C 13 46.610 0.04 . . . . . . . 123 GLY CA . 53490 1 218 . 1 . 1 34 34 GLY N N 15 109.334 0.03 . . . . . . . 123 GLY N . 53490 1 219 . 1 . 1 35 35 ASP H H 1 7.864 0.00 . . . . . . . 124 ASP H . 53490 1 220 . 1 . 1 35 35 ASP C C 13 179.592 0.00 . . . . . . . 124 ASP C . 53490 1 221 . 1 . 1 35 35 ASP CA C 13 57.121 0.04 . . . . . . . 124 ASP CA . 53490 1 222 . 1 . 1 35 35 ASP CB C 13 40.791 0.01 . . . . . . . 124 ASP CB . 53490 1 223 . 1 . 1 35 35 ASP N N 15 123.940 0.02 . . . . . . . 124 ASP N . 53490 1 224 . 1 . 1 36 36 VAL H H 1 8.499 0.00 . . . . . . . 125 VAL H . 53490 1 225 . 1 . 1 36 36 VAL HA H 1 3.425 0.00 . . . . . . . 125 VAL HA . 53490 1 226 . 1 . 1 36 36 VAL C C 13 177.104 0.00 . . . . . . . 125 VAL C . 53490 1 227 . 1 . 1 36 36 VAL CA C 13 67.353 0.06 . . . . . . . 125 VAL CA . 53490 1 228 . 1 . 1 36 36 VAL CB C 13 31.450 0.10 . . . . . . . 125 VAL CB . 53490 1 229 . 1 . 1 36 36 VAL CG1 C 13 24.020 0.00 . . . . . . . 125 VAL CG1 . 53490 1 230 . 1 . 1 36 36 VAL CG2 C 13 21.522 0.00 . . . . . . . 125 VAL CG2 . 53490 1 231 . 1 . 1 36 36 VAL N N 15 123.521 0.02 . . . . . . . 125 VAL N . 53490 1 232 . 1 . 1 37 37 ALA H H 1 7.854 0.00 . . . . . . . 126 ALA H . 53490 1 233 . 1 . 1 37 37 ALA HA H 1 4.104 0.00 . . . . . . . 126 ALA HA . 53490 1 234 . 1 . 1 37 37 ALA C C 13 181.210 0.00 . . . . . . . 126 ALA C . 53490 1 235 . 1 . 1 37 37 ALA CA C 13 55.710 0.12 . . . . . . . 126 ALA CA . 53490 1 236 . 1 . 1 37 37 ALA CB C 13 17.849 0.06 . . . . . . . 126 ALA CB . 53490 1 237 . 1 . 1 37 37 ALA N N 15 121.166 0.03 . . . . . . . 126 ALA N . 53490 1 238 . 1 . 1 38 38 LYS H H 1 7.922 0.00 . . . . . . . 127 LYS H . 53490 1 239 . 1 . 1 38 38 LYS HA H 1 4.079 0.00 . . . . . . . 127 LYS HA . 53490 1 240 . 1 . 1 38 38 LYS C C 13 179.269 0.00 . . . . . . . 127 LYS C . 53490 1 241 . 1 . 1 38 38 LYS CA C 13 59.624 0.06 . . . . . . . 127 LYS CA . 53490 1 242 . 1 . 1 38 38 LYS CB C 13 32.678 0.03 . . . . . . . 127 LYS CB . 53490 1 243 . 1 . 1 38 38 LYS CG C 13 24.987 0.00 . . . . . . . 127 LYS CG . 53490 1 244 . 1 . 1 38 38 LYS CD C 13 29.414 0.00 . . . . . . . 127 LYS CD . 53490 1 245 . 1 . 1 38 38 LYS CE C 13 42.093 0.00 . . . . . . . 127 LYS CE . 53490 1 246 . 1 . 1 38 38 LYS N N 15 119.578 0.05 . . . . . . . 127 LYS N . 53490 1 247 . 1 . 1 39 39 LYS H H 1 7.996 0.00 . . . . . . . 128 LYS H . 53490 1 248 . 1 . 1 39 39 LYS HA H 1 4.141 0.00 . . . . . . . 128 LYS HA . 53490 1 249 . 1 . 1 39 39 LYS C C 13 179.084 0.01 . . . . . . . 128 LYS C . 53490 1 250 . 1 . 1 39 39 LYS CA C 13 59.108 0.09 . . . . . . . 128 LYS CA . 53490 1 251 . 1 . 1 39 39 LYS CB C 13 31.947 0.01 . . . . . . . 128 LYS CB . 53490 1 252 . 1 . 1 39 39 LYS CG C 13 24.811 0.00 . . . . . . . 128 LYS CG . 53490 1 253 . 1 . 1 39 39 LYS CD C 13 28.579 0.00 . . . . . . . 128 LYS CD . 53490 1 254 . 1 . 1 39 39 LYS CE C 13 41.542 0.00 . . . . . . . 128 LYS CE . 53490 1 255 . 1 . 1 39 39 LYS N N 15 121.066 0.02 . . . . . . . 128 LYS N . 53490 1 256 . 1 . 1 40 40 LEU H H 1 8.566 0.00 . . . . . . . 129 LEU H . 53490 1 257 . 1 . 1 40 40 LEU HA H 1 4.272 0.01 . . . . . . . 129 LEU HA . 53490 1 258 . 1 . 1 40 40 LEU C C 13 179.678 0.01 . . . . . . . 129 LEU C . 53490 1 259 . 1 . 1 40 40 LEU CA C 13 58.459 0.04 . . . . . . . 129 LEU CA . 53490 1 260 . 1 . 1 40 40 LEU CB C 13 41.702 0.03 . . . . . . . 129 LEU CB . 53490 1 261 . 1 . 1 40 40 LEU CG C 13 26.541 0.00 . . . . . . . 129 LEU CG . 53490 1 262 . 1 . 1 40 40 LEU CD1 C 13 24.435 0.00 . . . . . . . 129 LEU CD1 . 53490 1 263 . 1 . 1 40 40 LEU N N 15 119.935 0.07 . . . . . . . 129 LEU N . 53490 1 264 . 1 . 1 41 41 GLY H H 1 8.173 0.00 . . . . . . . 130 GLY H . 53490 1 265 . 1 . 1 41 41 GLY HA2 H 1 3.993 0.00 . . . . . . . 130 GLY HA2 . 53490 1 266 . 1 . 1 41 41 GLY HA3 H 1 3.862 0.00 . . . . . . . 130 GLY HA3 . 53490 1 267 . 1 . 1 41 41 GLY C C 13 176.074 0.01 . . . . . . . 130 GLY C . 53490 1 268 . 1 . 1 41 41 GLY CA C 13 47.661 0.03 . . . . . . . 130 GLY CA . 53490 1 269 . 1 . 1 41 41 GLY N N 15 105.869 0.03 . . . . . . . 130 GLY N . 53490 1 270 . 1 . 1 42 42 GLU H H 1 8.014 0.00 . . . . . . . 131 GLU H . 53490 1 271 . 1 . 1 42 42 GLU HA H 1 4.050 0.00 . . . . . . . 131 GLU HA . 53490 1 272 . 1 . 1 42 42 GLU C C 13 179.102 0.02 . . . . . . . 131 GLU C . 53490 1 273 . 1 . 1 42 42 GLU CA C 13 59.405 0.07 . . . . . . . 131 GLU CA . 53490 1 274 . 1 . 1 42 42 GLU CB C 13 29.596 0.05 . . . . . . . 131 GLU CB . 53490 1 275 . 1 . 1 42 42 GLU CG C 13 36.321 0.00 . . . . . . . 131 GLU CG . 53490 1 276 . 1 . 1 42 42 GLU CD C 13 179.091 0.00 . . . . . . . 131 GLU CD . 53490 1 277 . 1 . 1 42 42 GLU N N 15 123.086 0.03 . . . . . . . 131 GLU N . 53490 1 278 . 1 . 1 43 43 MET H H 1 8.684 0.01 . . . . . . . 132 MET H . 53490 1 279 . 1 . 1 43 43 MET HA H 1 4.047 0.00 . . . . . . . 132 MET HA . 53490 1 280 . 1 . 1 43 43 MET C C 13 180.071 0.01 . . . . . . . 132 MET C . 53490 1 281 . 1 . 1 43 43 MET CA C 13 59.331 0.07 . . . . . . . 132 MET CA . 53490 1 282 . 1 . 1 43 43 MET CB C 13 34.049 0.17 . . . . . . . 132 MET CB . 53490 1 283 . 1 . 1 43 43 MET CG C 13 31.953 0.00 . . . . . . . 132 MET CG . 53490 1 284 . 1 . 1 43 43 MET N N 15 118.800 0.02 . . . . . . . 132 MET N . 53490 1 285 . 1 . 1 44 44 TRP H H 1 8.633 0.01 . . . . . . . 133 TRP H . 53490 1 286 . 1 . 1 44 44 TRP HA H 1 3.843 0.01 . . . . . . . 133 TRP HA . 53490 1 287 . 1 . 1 44 44 TRP HE1 H 1 10.006 0.00 . . . . . . . 133 TRP HE1 . 53490 1 288 . 1 . 1 44 44 TRP C C 13 178.306 0.01 . . . . . . . 133 TRP C . 53490 1 289 . 1 . 1 44 44 TRP CA C 13 59.585 0.10 . . . . . . . 133 TRP CA . 53490 1 290 . 1 . 1 44 44 TRP CB C 13 30.609 0.05 . . . . . . . 133 TRP CB . 53490 1 291 . 1 . 1 44 44 TRP N N 15 122.363 0.03 . . . . . . . 133 TRP N . 53490 1 292 . 1 . 1 44 44 TRP NE1 N 15 128.257 0.00 . . . . . . . 133 TRP NE1 . 53490 1 293 . 1 . 1 45 45 ASN H H 1 8.082 0.00 . . . . . . . 134 ASN H . 53490 1 294 . 1 . 1 45 45 ASN HA H 1 4.239 0.00 . . . . . . . 134 ASN HA . 53490 1 295 . 1 . 1 45 45 ASN C C 13 176.248 0.00 . . . . . . . 134 ASN C . 53490 1 296 . 1 . 1 45 45 ASN CA C 13 55.503 0.02 . . . . . . . 134 ASN CA . 53490 1 297 . 1 . 1 45 45 ASN CB C 13 37.985 0.04 . . . . . . . 134 ASN CB . 53490 1 298 . 1 . 1 45 45 ASN N N 15 117.103 0.03 . . . . . . . 134 ASN N . 53490 1 299 . 1 . 1 46 46 ASN H H 1 7.533 0.00 . . . . . . . 135 ASN H . 53490 1 300 . 1 . 1 46 46 ASN HA H 1 4.679 0.01 . . . . . . . 135 ASN HA . 53490 1 301 . 1 . 1 46 46 ASN C C 13 174.619 0.00 . . . . . . . 135 ASN C . 53490 1 302 . 1 . 1 46 46 ASN CA C 13 53.083 0.09 . . . . . . . 135 ASN CA . 53490 1 303 . 1 . 1 46 46 ASN CB C 13 39.251 0.02 . . . . . . . 135 ASN CB . 53490 1 304 . 1 . 1 46 46 ASN CG C 13 174.625 0.00 . . . . . . . 135 ASN CG . 53490 1 305 . 1 . 1 46 46 ASN N N 15 115.834 0.01 . . . . . . . 135 ASN N . 53490 1 306 . 1 . 1 47 47 THR H H 1 7.220 0.01 . . . . . . . 136 THR H . 53490 1 307 . 1 . 1 47 47 THR HA H 1 4.078 0.00 . . . . . . . 136 THR HA . 53490 1 308 . 1 . 1 47 47 THR C C 13 173.257 0.00 . . . . . . . 136 THR C . 53490 1 309 . 1 . 1 47 47 THR CA C 13 63.766 0.05 . . . . . . . 136 THR CA . 53490 1 310 . 1 . 1 47 47 THR CB C 13 68.841 0.10 . . . . . . . 136 THR CB . 53490 1 311 . 1 . 1 47 47 THR CG2 C 13 21.239 0.00 . . . . . . . 136 THR CG2 . 53490 1 312 . 1 . 1 47 47 THR N N 15 119.466 0.02 . . . . . . . 136 THR N . 53490 1 313 . 1 . 1 48 48 ALA H H 1 9.097 0.00 . . . . . . . 137 ALA H . 53490 1 314 . 1 . 1 48 48 ALA HA H 1 4.103 0.01 . . . . . . . 137 ALA HA . 53490 1 315 . 1 . 1 48 48 ALA C C 13 178.556 0.00 . . . . . . . 137 ALA C . 53490 1 316 . 1 . 1 48 48 ALA CA C 13 52.127 0.02 . . . . . . . 137 ALA CA . 53490 1 317 . 1 . 1 48 48 ALA CB C 13 18.958 0.00 . . . . . . . 137 ALA CB . 53490 1 318 . 1 . 1 48 48 ALA N N 15 130.984 0.03 . . . . . . . 137 ALA N . 53490 1 319 . 1 . 1 49 49 ALA HA H 1 3.761 0.00 . . . . . . . 138 ALA HA . 53490 1 320 . 1 . 1 49 49 ALA C C 13 181.098 0.00 . . . . . . . 138 ALA C . 53490 1 321 . 1 . 1 49 49 ALA CA C 13 56.401 0.14 . . . . . . . 138 ALA CA . 53490 1 322 . 1 . 1 49 49 ALA CB C 13 18.160 0.08 . . . . . . . 138 ALA CB . 53490 1 323 . 1 . 1 49 49 ALA N N 15 124.613 0.01 . . . . . . . 138 ALA N . 53490 1 324 . 1 . 1 50 50 ASP H H 1 8.838 0.00 . . . . . . . 139 ASP H . 53490 1 325 . 1 . 1 50 50 ASP HA H 1 4.357 0.00 . . . . . . . 139 ASP HA . 53490 1 326 . 1 . 1 50 50 ASP C C 13 177.756 0.01 . . . . . . . 139 ASP C . 53490 1 327 . 1 . 1 50 50 ASP CA C 13 57.223 0.05 . . . . . . . 139 ASP CA . 53490 1 328 . 1 . 1 50 50 ASP CB C 13 40.078 0.05 . . . . . . . 139 ASP CB . 53490 1 329 . 1 . 1 50 50 ASP N N 15 115.417 0.03 . . . . . . . 139 ASP N . 53490 1 330 . 1 . 1 51 51 ASP H H 1 7.280 0.01 . . . . . . . 140 ASP H . 53490 1 331 . 1 . 1 51 51 ASP HA H 1 4.781 0.00 . . . . . . . 140 ASP HA . 53490 1 332 . 1 . 1 51 51 ASP C C 13 177.768 0.00 . . . . . . . 140 ASP C . 53490 1 333 . 1 . 1 51 51 ASP CA C 13 55.727 0.03 . . . . . . . 140 ASP CA . 53490 1 334 . 1 . 1 51 51 ASP CB C 13 41.588 0.07 . . . . . . . 140 ASP CB . 53490 1 335 . 1 . 1 51 51 ASP N N 15 117.751 0.02 . . . . . . . 140 ASP N . 53490 1 336 . 1 . 1 52 52 LYS H H 1 7.717 0.01 . . . . . . . 141 LYS H . 53490 1 337 . 1 . 1 52 52 LYS HA H 1 4.413 0.01 . . . . . . . 141 LYS HA . 53490 1 338 . 1 . 1 52 52 LYS C C 13 178.766 0.00 . . . . . . . 141 LYS C . 53490 1 339 . 1 . 1 52 52 LYS CA C 13 59.043 0.07 . . . . . . . 141 LYS CA . 53490 1 340 . 1 . 1 52 52 LYS CB C 13 33.824 0.04 . . . . . . . 141 LYS CB . 53490 1 341 . 1 . 1 52 52 LYS CG C 13 26.291 0.00 . . . . . . . 141 LYS CG . 53490 1 342 . 1 . 1 52 52 LYS CD C 13 29.428 0.00 . . . . . . . 141 LYS CD . 53490 1 343 . 1 . 1 52 52 LYS CE C 13 41.935 0.00 . . . . . . . 141 LYS CE . 53490 1 344 . 1 . 1 52 52 LYS N N 15 118.672 0.04 . . . . . . . 141 LYS N . 53490 1 345 . 1 . 1 53 53 GLN H H 1 7.401 0.00 . . . . . . . 142 GLN H . 53490 1 346 . 1 . 1 53 53 GLN HA H 1 4.330 0.00 . . . . . . . 142 GLN HA . 53490 1 347 . 1 . 1 53 53 GLN C C 13 174.042 0.00 . . . . . . . 142 GLN C . 53490 1 348 . 1 . 1 53 53 GLN CA C 13 60.717 0.01 . . . . . . . 142 GLN CA . 53490 1 349 . 1 . 1 53 53 GLN CB C 13 26.958 0.00 . . . . . . . 142 GLN CB . 53490 1 350 . 1 . 1 53 53 GLN N N 15 118.291 0.02 . . . . . . . 142 GLN N . 53490 1 351 . 1 . 1 54 54 PRO HA H 1 4.232 0.00 . . . . . . . 143 PRO HA . 53490 1 352 . 1 . 1 54 54 PRO HD2 H 1 3.761 0.00 . . . . . . . 143 PRO HD2 . 53490 1 353 . 1 . 1 54 54 PRO C C 13 179.750 0.00 . . . . . . . 143 PRO C . 53490 1 354 . 1 . 1 54 54 PRO CA C 13 66.593 0.05 . . . . . . . 143 PRO CA . 53490 1 355 . 1 . 1 54 54 PRO CB C 13 31.118 0.05 . . . . . . . 143 PRO CB . 53490 1 356 . 1 . 1 54 54 PRO CG C 13 28.498 0.00 . . . . . . . 143 PRO CG . 53490 1 357 . 1 . 1 54 54 PRO CD C 13 50.268 0.00 . . . . . . . 143 PRO CD . 53490 1 358 . 1 . 1 54 54 PRO N N 15 135.460 0.02 . . . . . . . 143 PRO N . 53490 1 359 . 1 . 1 55 55 TYR H H 1 7.169 0.01 . . . . . . . 144 TYR H . 53490 1 360 . 1 . 1 55 55 TYR HA H 1 4.213 0.00 . . . . . . . 144 TYR HA . 53490 1 361 . 1 . 1 55 55 TYR C C 13 177.905 0.02 . . . . . . . 144 TYR C . 53490 1 362 . 1 . 1 55 55 TYR CA C 13 61.555 0.04 . . . . . . . 144 TYR CA . 53490 1 363 . 1 . 1 55 55 TYR CB C 13 38.332 0.04 . . . . . . . 144 TYR CB . 53490 1 364 . 1 . 1 55 55 TYR N N 15 115.452 0.02 . . . . . . . 144 TYR N . 53490 1 365 . 1 . 1 56 56 GLU H H 1 8.096 0.00 . . . . . . . 145 GLU H . 53490 1 366 . 1 . 1 56 56 GLU HA H 1 4.255 0.00 . . . . . . . 145 GLU HA . 53490 1 367 . 1 . 1 56 56 GLU C C 13 180.328 0.02 . . . . . . . 145 GLU C . 53490 1 368 . 1 . 1 56 56 GLU CA C 13 59.494 0.09 . . . . . . . 145 GLU CA . 53490 1 369 . 1 . 1 56 56 GLU CB C 13 29.468 0.03 . . . . . . . 145 GLU CB . 53490 1 370 . 1 . 1 56 56 GLU CG C 13 35.834 0.00 . . . . . . . 145 GLU CG . 53490 1 371 . 1 . 1 56 56 GLU CD C 13 180.317 0.00 . . . . . . . 145 GLU CD . 53490 1 372 . 1 . 1 56 56 GLU N N 15 119.665 0.02 . . . . . . . 145 GLU N . 53490 1 373 . 1 . 1 57 57 LYS H H 1 9.069 0.01 . . . . . . . 146 LYS H . 53490 1 374 . 1 . 1 57 57 LYS HA H 1 4.140 0.00 . . . . . . . 146 LYS HA . 53490 1 375 . 1 . 1 57 57 LYS C C 13 179.400 0.00 . . . . . . . 146 LYS C . 53490 1 376 . 1 . 1 57 57 LYS CA C 13 59.519 0.05 . . . . . . . 146 LYS CA . 53490 1 377 . 1 . 1 57 57 LYS CB C 13 32.257 0.08 . . . . . . . 146 LYS CB . 53490 1 378 . 1 . 1 57 57 LYS CG C 13 25.473 0.00 . . . . . . . 146 LYS CG . 53490 1 379 . 1 . 1 57 57 LYS CD C 13 29.050 0.05 . . . . . . . 146 LYS CD . 53490 1 380 . 1 . 1 57 57 LYS CE C 13 37.067 0.00 . . . . . . . 146 LYS CE . 53490 1 381 . 1 . 1 57 57 LYS N N 15 120.947 0.03 . . . . . . . 146 LYS N . 53490 1 382 . 1 . 1 58 58 LYS H H 1 7.662 0.01 . . . . . . . 147 LYS H . 53490 1 383 . 1 . 1 58 58 LYS HA H 1 4.094 0.00 . . . . . . . 147 LYS HA . 53490 1 384 . 1 . 1 58 58 LYS C C 13 178.717 0.02 . . . . . . . 147 LYS C . 53490 1 385 . 1 . 1 58 58 LYS CA C 13 59.719 0.10 . . . . . . . 147 LYS CA . 53490 1 386 . 1 . 1 58 58 LYS CB C 13 32.545 0.03 . . . . . . . 147 LYS CB . 53490 1 387 . 1 . 1 58 58 LYS CG C 13 25.330 0.00 . . . . . . . 147 LYS CG . 53490 1 388 . 1 . 1 58 58 LYS CD C 13 29.429 0.00 . . . . . . . 147 LYS CD . 53490 1 389 . 1 . 1 58 58 LYS CE C 13 42.058 0.00 . . . . . . . 147 LYS CE . 53490 1 390 . 1 . 1 58 58 LYS N N 15 120.299 0.04 . . . . . . . 147 LYS N . 53490 1 391 . 1 . 1 59 59 ALA H H 1 8.402 0.01 . . . . . . . 148 ALA H . 53490 1 392 . 1 . 1 59 59 ALA HA H 1 3.974 0.00 . . . . . . . 148 ALA HA . 53490 1 393 . 1 . 1 59 59 ALA C C 13 180.427 0.00 . . . . . . . 148 ALA C . 53490 1 394 . 1 . 1 59 59 ALA CA C 13 55.812 0.02 . . . . . . . 148 ALA CA . 53490 1 395 . 1 . 1 59 59 ALA CB C 13 17.723 0.04 . . . . . . . 148 ALA CB . 53490 1 396 . 1 . 1 59 59 ALA N N 15 120.945 0.03 . . . . . . . 148 ALA N . 53490 1 397 . 1 . 1 60 60 ALA H H 1 8.298 0.00 . . . . . . . 149 ALA H . 53490 1 398 . 1 . 1 60 60 ALA HA H 1 4.236 0.00 . . . . . . . 149 ALA HA . 53490 1 399 . 1 . 1 60 60 ALA C C 13 180.640 0.02 . . . . . . . 149 ALA C . 53490 1 400 . 1 . 1 60 60 ALA CA C 13 55.435 0.04 . . . . . . . 149 ALA CA . 53490 1 401 . 1 . 1 60 60 ALA CB C 13 17.932 0.02 . . . . . . . 149 ALA CB . 53490 1 402 . 1 . 1 60 60 ALA N N 15 121.877 0.02 . . . . . . . 149 ALA N . 53490 1 403 . 1 . 1 61 61 LYS H H 1 7.921 0.01 . . . . . . . 150 LYS H . 53490 1 404 . 1 . 1 61 61 LYS HA H 1 4.208 0.00 . . . . . . . 150 LYS HA . 53490 1 405 . 1 . 1 61 61 LYS C C 13 180.039 0.34 . . . . . . . 150 LYS C . 53490 1 406 . 1 . 1 61 61 LYS CA C 13 58.955 0.05 . . . . . . . 150 LYS CA . 53490 1 407 . 1 . 1 61 61 LYS CB C 13 31.825 0.07 . . . . . . . 150 LYS CB . 53490 1 408 . 1 . 1 61 61 LYS CG C 13 24.751 0.00 . . . . . . . 150 LYS CG . 53490 1 409 . 1 . 1 61 61 LYS CD C 13 28.618 0.00 . . . . . . . 150 LYS CD . 53490 1 410 . 1 . 1 61 61 LYS CE C 13 42.010 0.00 . . . . . . . 150 LYS CE . 53490 1 411 . 1 . 1 61 61 LYS N N 15 120.405 0.02 . . . . . . . 150 LYS N . 53490 1 412 . 1 . 1 62 62 LEU H H 1 8.210 0.01 . . . . . . . 151 LEU H . 53490 1 413 . 1 . 1 62 62 LEU HA H 1 4.197 0.01 . . . . . . . 151 LEU HA . 53490 1 414 . 1 . 1 62 62 LEU C C 13 180.074 0.02 . . . . . . . 151 LEU C . 53490 1 415 . 1 . 1 62 62 LEU CA C 13 57.766 0.05 . . . . . . . 151 LEU CA . 53490 1 416 . 1 . 1 62 62 LEU CB C 13 41.677 0.10 . . . . . . . 151 LEU CB . 53490 1 417 . 1 . 1 62 62 LEU CG C 13 26.466 0.00 . . . . . . . 151 LEU CG . 53490 1 418 . 1 . 1 62 62 LEU CD1 C 13 22.121 0.00 . . . . . . . 151 LEU CD1 . 53490 1 419 . 1 . 1 62 62 LEU N N 15 119.866 0.04 . . . . . . . 151 LEU N . 53490 1 420 . 1 . 1 63 63 LYS H H 1 8.351 0.01 . . . . . . . 152 LYS H . 53490 1 421 . 1 . 1 63 63 LYS HA H 1 4.052 0.00 . . . . . . . 152 LYS HA . 53490 1 422 . 1 . 1 63 63 LYS C C 13 177.339 0.00 . . . . . . . 152 LYS C . 53490 1 423 . 1 . 1 63 63 LYS CA C 13 60.134 0.04 . . . . . . . 152 LYS CA . 53490 1 424 . 1 . 1 63 63 LYS CB C 13 32.101 0.05 . . . . . . . 152 LYS CB . 53490 1 425 . 1 . 1 63 63 LYS CG C 13 24.946 0.00 . . . . . . . 152 LYS CG . 53490 1 426 . 1 . 1 63 63 LYS CD C 13 29.520 0.00 . . . . . . . 152 LYS CD . 53490 1 427 . 1 . 1 63 63 LYS CE C 13 42.218 0.00 . . . . . . . 152 LYS CE . 53490 1 428 . 1 . 1 63 63 LYS N N 15 123.297 0.02 . . . . . . . 152 LYS N . 53490 1 429 . 1 . 1 64 64 GLU H H 1 8.016 0.00 . . . . . . . 153 GLU H . 53490 1 430 . 1 . 1 64 64 GLU HA H 1 4.113 0.00 . . . . . . . 153 GLU HA . 53490 1 431 . 1 . 1 64 64 GLU C C 13 179.085 0.02 . . . . . . . 153 GLU C . 53490 1 432 . 1 . 1 64 64 GLU CA C 13 59.581 0.08 . . . . . . . 153 GLU CA . 53490 1 433 . 1 . 1 64 64 GLU CB C 13 29.684 0.01 . . . . . . . 153 GLU CB . 53490 1 434 . 1 . 1 64 64 GLU CG C 13 36.459 0.00 . . . . . . . 153 GLU CG . 53490 1 435 . 1 . 1 64 64 GLU CD C 13 179.101 0.00 . . . . . . . 153 GLU CD . 53490 1 436 . 1 . 1 64 64 GLU N N 15 119.933 0.02 . . . . . . . 153 GLU N . 53490 1 437 . 1 . 1 65 65 LYS H H 1 7.702 0.01 . . . . . . . 154 LYS H . 53490 1 438 . 1 . 1 65 65 LYS HA H 1 4.068 0.01 . . . . . . . 154 LYS HA . 53490 1 439 . 1 . 1 65 65 LYS C C 13 177.569 0.01 . . . . . . . 154 LYS C . 53490 1 440 . 1 . 1 65 65 LYS CA C 13 59.341 0.09 . . . . . . . 154 LYS CA . 53490 1 441 . 1 . 1 65 65 LYS CB C 13 32.566 0.03 . . . . . . . 154 LYS CB . 53490 1 442 . 1 . 1 65 65 LYS CG C 13 24.881 0.00 . . . . . . . 154 LYS CG . 53490 1 443 . 1 . 1 65 65 LYS CD C 13 28.914 0.00 . . . . . . . 154 LYS CD . 53490 1 444 . 1 . 1 65 65 LYS CE C 13 42.428 0.00 . . . . . . . 154 LYS CE . 53490 1 445 . 1 . 1 65 65 LYS N N 15 119.500 0.04 . . . . . . . 154 LYS N . 53490 1 446 . 1 . 1 66 66 TYR H H 1 8.065 0.00 . . . . . . . 155 TYR H . 53490 1 447 . 1 . 1 66 66 TYR HA H 1 4.393 0.00 . . . . . . . 155 TYR HA . 53490 1 448 . 1 . 1 66 66 TYR C C 13 176.601 0.01 . . . . . . . 155 TYR C . 53490 1 449 . 1 . 1 66 66 TYR CA C 13 61.233 0.04 . . . . . . . 155 TYR CA . 53490 1 450 . 1 . 1 66 66 TYR CB C 13 38.337 0.02 . . . . . . . 155 TYR CB . 53490 1 451 . 1 . 1 66 66 TYR N N 15 120.255 0.02 . . . . . . . 155 TYR N . 53490 1 452 . 1 . 1 67 67 GLU H H 1 8.432 0.00 . . . . . . . 156 GLU H . 53490 1 453 . 1 . 1 67 67 GLU HA H 1 3.748 0.00 . . . . . . . 156 GLU HA . 53490 1 454 . 1 . 1 67 67 GLU C C 13 180.091 0.01 . . . . . . . 156 GLU C . 53490 1 455 . 1 . 1 67 67 GLU CA C 13 59.310 0.09 . . . . . . . 156 GLU CA . 53490 1 456 . 1 . 1 67 67 GLU CB C 13 28.956 0.00 . . . . . . . 156 GLU CB . 53490 1 457 . 1 . 1 67 67 GLU CD C 13 180.079 0.00 . . . . . . . 156 GLU CD . 53490 1 458 . 1 . 1 67 67 GLU N N 15 117.563 0.04 . . . . . . . 156 GLU N . 53490 1 459 . 1 . 1 68 68 LYS H H 1 7.663 0.00 . . . . . . . 157 LYS H . 53490 1 460 . 1 . 1 68 68 LYS HA H 1 4.109 0.00 . . . . . . . 157 LYS HA . 53490 1 461 . 1 . 1 68 68 LYS C C 13 179.126 0.00 . . . . . . . 157 LYS C . 53490 1 462 . 1 . 1 68 68 LYS CA C 13 59.283 0.08 . . . . . . . 157 LYS CA . 53490 1 463 . 1 . 1 68 68 LYS CB C 13 32.302 0.03 . . . . . . . 157 LYS CB . 53490 1 464 . 1 . 1 68 68 LYS CG C 13 25.329 0.00 . . . . . . . 157 LYS CG . 53490 1 465 . 1 . 1 68 68 LYS CD C 13 29.215 0.00 . . . . . . . 157 LYS CD . 53490 1 466 . 1 . 1 68 68 LYS CE C 13 42.367 0.00 . . . . . . . 157 LYS CE . 53490 1 467 . 1 . 1 68 68 LYS N N 15 120.273 0.02 . . . . . . . 157 LYS N . 53490 1 468 . 1 . 1 69 69 ASP H H 1 8.735 0.00 . . . . . . . 158 ASP H . 53490 1 469 . 1 . 1 69 69 ASP HA H 1 4.435 0.00 . . . . . . . 158 ASP HA . 53490 1 470 . 1 . 1 69 69 ASP C C 13 179.977 0.02 . . . . . . . 158 ASP C . 53490 1 471 . 1 . 1 69 69 ASP CA C 13 57.281 0.01 . . . . . . . 158 ASP CA . 53490 1 472 . 1 . 1 69 69 ASP CB C 13 39.842 0.04 . . . . . . . 158 ASP CB . 53490 1 473 . 1 . 1 69 69 ASP N N 15 122.824 0.01 . . . . . . . 158 ASP N . 53490 1 474 . 1 . 1 70 70 ILE H H 1 8.976 0.01 . . . . . . . 159 ILE H . 53490 1 475 . 1 . 1 70 70 ILE HA H 1 3.970 0.00 . . . . . . . 159 ILE HA . 53490 1 476 . 1 . 1 70 70 ILE C C 13 177.230 0.01 . . . . . . . 159 ILE C . 53490 1 477 . 1 . 1 70 70 ILE CA C 13 62.219 0.06 . . . . . . . 159 ILE CA . 53490 1 478 . 1 . 1 70 70 ILE CB C 13 36.939 0.05 . . . . . . . 159 ILE CB . 53490 1 479 . 1 . 1 70 70 ILE CG1 C 13 27.928 0.00 . . . . . . . 159 ILE CG1 . 53490 1 480 . 1 . 1 70 70 ILE CG2 C 13 18.163 0.00 . . . . . . . 159 ILE CG2 . 53490 1 481 . 1 . 1 70 70 ILE CD1 C 13 12.736 0.00 . . . . . . . 159 ILE CD1 . 53490 1 482 . 1 . 1 70 70 ILE N N 15 121.895 0.02 . . . . . . . 159 ILE N . 53490 1 483 . 1 . 1 71 71 ALA H H 1 7.342 0.00 . . . . . . . 160 ALA H . 53490 1 484 . 1 . 1 71 71 ALA HA H 1 4.135 0.03 . . . . . . . 160 ALA HA . 53490 1 485 . 1 . 1 71 71 ALA C C 13 180.182 0.01 . . . . . . . 160 ALA C . 53490 1 486 . 1 . 1 71 71 ALA CA C 13 54.953 0.04 . . . . . . . 160 ALA CA . 53490 1 487 . 1 . 1 71 71 ALA CB C 13 17.868 0.04 . . . . . . . 160 ALA CB . 53490 1 488 . 1 . 1 71 71 ALA N N 15 124.561 0.04 . . . . . . . 160 ALA N . 53490 1 489 . 1 . 1 72 72 ALA H H 1 7.708 0.00 . . . . . . . 161 ALA H . 53490 1 490 . 1 . 1 72 72 ALA HA H 1 4.163 0.00 . . . . . . . 161 ALA HA . 53490 1 491 . 1 . 1 72 72 ALA C C 13 179.417 0.01 . . . . . . . 161 ALA C . 53490 1 492 . 1 . 1 72 72 ALA CA C 13 54.394 0.09 . . . . . . . 161 ALA CA . 53490 1 493 . 1 . 1 72 72 ALA CB C 13 18.435 0.15 . . . . . . . 161 ALA CB . 53490 1 494 . 1 . 1 72 72 ALA N N 15 120.189 0.05 . . . . . . . 161 ALA N . 53490 1 495 . 1 . 1 73 73 TYR H H 1 8.058 0.01 . . . . . . . 162 TYR H . 53490 1 496 . 1 . 1 73 73 TYR HA H 1 4.217 0.01 . . . . . . . 162 TYR HA . 53490 1 497 . 1 . 1 73 73 TYR C C 13 177.649 0.01 . . . . . . . 162 TYR C . 53490 1 498 . 1 . 1 73 73 TYR CA C 13 60.612 0.10 . . . . . . . 162 TYR CA . 53490 1 499 . 1 . 1 73 73 TYR CB C 13 38.812 0.03 . . . . . . . 162 TYR CB . 53490 1 500 . 1 . 1 73 73 TYR N N 15 119.918 0.04 . . . . . . . 162 TYR N . 53490 1 501 . 1 . 1 74 74 ARG H H 1 8.188 0.00 . . . . . . . 163 ARG H . 53490 1 502 . 1 . 1 74 74 ARG HA H 1 3.981 0.00 . . . . . . . 163 ARG HA . 53490 1 503 . 1 . 1 74 74 ARG C C 13 177.131 0.00 . . . . . . . 163 ARG C . 53490 1 504 . 1 . 1 74 74 ARG CA C 13 57.739 0.10 . . . . . . . 163 ARG CA . 53490 1 505 . 1 . 1 74 74 ARG CB C 13 30.376 0.08 . . . . . . . 163 ARG CB . 53490 1 506 . 1 . 1 74 74 ARG CG C 13 27.803 0.00 . . . . . . . 163 ARG CG . 53490 1 507 . 1 . 1 74 74 ARG CD C 13 43.670 0.00 . . . . . . . 163 ARG CD . 53490 1 508 . 1 . 1 74 74 ARG N N 15 119.215 0.02 . . . . . . . 163 ARG N . 53490 1 509 . 1 . 1 75 75 ALA H H 1 7.594 0.00 . . . . . . . 164 ALA H . 53490 1 510 . 1 . 1 75 75 ALA HA H 1 4.193 0.00 . . . . . . . 164 ALA HA . 53490 1 511 . 1 . 1 75 75 ALA C C 13 178.059 0.01 . . . . . . . 164 ALA C . 53490 1 512 . 1 . 1 75 75 ALA CA C 13 53.169 0.02 . . . . . . . 164 ALA CA . 53490 1 513 . 1 . 1 75 75 ALA CB C 13 18.747 0.05 . . . . . . . 164 ALA CB . 53490 1 514 . 1 . 1 75 75 ALA N N 15 121.570 0.02 . . . . . . . 164 ALA N . 53490 1 515 . 1 . 1 76 76 LYS H H 1 7.627 0.00 . . . . . . . 165 LYS H . 53490 1 516 . 1 . 1 76 76 LYS HA H 1 4.176 0.00 . . . . . . . 165 LYS HA . 53490 1 517 . 1 . 1 76 76 LYS C C 13 177.097 0.00 . . . . . . . 165 LYS C . 53490 1 518 . 1 . 1 76 76 LYS CA C 13 56.989 0.01 . . . . . . . 165 LYS CA . 53490 1 519 . 1 . 1 76 76 LYS CB C 13 32.618 0.00 . . . . . . . 165 LYS CB . 53490 1 520 . 1 . 1 76 76 LYS N N 15 118.370 0.02 . . . . . . . 165 LYS N . 53490 1 521 . 1 . 1 77 77 GLY HA2 H 1 3.863 0.02 . . . . . . . 166 GLY HA2 . 53490 1 522 . 1 . 1 77 77 GLY C C 13 173.536 0.00 . . . . . . . 166 GLY C . 53490 1 523 . 1 . 1 77 77 GLY CA C 13 45.139 0.08 . . . . . . . 166 GLY CA . 53490 1 524 . 1 . 1 77 77 GLY N N 15 108.573 0.01 . . . . . . . 166 GLY N . 53490 1 525 . 1 . 1 78 78 LYS H H 1 7.958 0.00 . . . . . . . 167 LYS H . 53490 1 526 . 1 . 1 78 78 LYS HA H 1 4.573 0.00 . . . . . . . 167 LYS HA . 53490 1 527 . 1 . 1 78 78 LYS C C 13 174.653 0.01 . . . . . . . 167 LYS C . 53490 1 528 . 1 . 1 78 78 LYS CA C 13 54.219 0.01 . . . . . . . 167 LYS CA . 53490 1 529 . 1 . 1 78 78 LYS CB C 13 32.425 0.00 . . . . . . . 167 LYS CB . 53490 1 530 . 1 . 1 78 78 LYS N N 15 121.572 0.01 . . . . . . . 167 LYS N . 53490 1 531 . 1 . 1 79 79 PRO HA H 1 4.382 0.01 . . . . . . . 168 PRO HA . 53490 1 532 . 1 . 1 79 79 PRO HD2 H 1 3.770 0.00 . . . . . . . 168 PRO HD2 . 53490 1 533 . 1 . 1 79 79 PRO HD3 H 1 3.622 0.00 . . . . . . . 168 PRO HD3 . 53490 1 534 . 1 . 1 79 79 PRO C C 13 176.731 0.01 . . . . . . . 168 PRO C . 53490 1 535 . 1 . 1 79 79 PRO CA C 13 63.432 0.04 . . . . . . . 168 PRO CA . 53490 1 536 . 1 . 1 79 79 PRO CB C 13 31.904 0.06 . . . . . . . 168 PRO CB . 53490 1 537 . 1 . 1 79 79 PRO CG C 13 27.125 0.00 . . . . . . . 168 PRO CG . 53490 1 538 . 1 . 1 79 79 PRO CD C 13 50.594 0.00 . . . . . . . 168 PRO CD . 53490 1 539 . 1 . 1 79 79 PRO N N 15 137.054 0.01 . . . . . . . 168 PRO N . 53490 1 540 . 1 . 1 80 80 ASP H H 1 8.348 0.00 . . . . . . . 169 ASP H . 53490 1 541 . 1 . 1 80 80 ASP HA H 1 4.503 0.00 . . . . . . . 169 ASP HA . 53490 1 542 . 1 . 1 80 80 ASP C C 13 176.269 0.01 . . . . . . . 169 ASP C . 53490 1 543 . 1 . 1 80 80 ASP CA C 13 54.330 0.03 . . . . . . . 169 ASP CA . 53490 1 544 . 1 . 1 80 80 ASP CB C 13 41.154 0.08 . . . . . . . 169 ASP CB . 53490 1 545 . 1 . 1 80 80 ASP N N 15 120.213 0.02 . . . . . . . 169 ASP N . 53490 1 546 . 1 . 1 81 81 ALA H H 1 8.133 0.00 . . . . . . . 170 ALA H . 53490 1 547 . 1 . 1 81 81 ALA HA H 1 4.232 0.01 . . . . . . . 170 ALA HA . 53490 1 548 . 1 . 1 81 81 ALA C C 13 177.793 0.06 . . . . . . . 170 ALA C . 53490 1 549 . 1 . 1 81 81 ALA CA C 13 52.776 0.08 . . . . . . . 170 ALA CA . 53490 1 550 . 1 . 1 81 81 ALA CB C 13 19.040 0.00 . . . . . . . 170 ALA CB . 53490 1 551 . 1 . 1 81 81 ALA N N 15 124.587 0.03 . . . . . . . 170 ALA N . 53490 1 552 . 1 . 1 82 82 ALA HA H 1 4.225 0.02 . . . . . . . 171 ALA HA . 53490 1 553 . 1 . 1 82 82 ALA C C 13 177.641 0.05 . . . . . . . 171 ALA C . 53490 1 554 . 1 . 1 82 82 ALA CA C 13 52.846 0.10 . . . . . . . 171 ALA CA . 53490 1 555 . 1 . 1 82 82 ALA CB C 13 19.214 0.07 . . . . . . . 171 ALA CB . 53490 1 556 . 1 . 1 82 82 ALA N N 15 120.040 0.00 . . . . . . . 171 ALA N . 53490 1 557 . 1 . 1 83 83 LYS H H 1 8.145 0.01 . . . . . . . 172 LYS H . 53490 1 558 . 1 . 1 83 83 LYS HA H 1 4.247 0.01 . . . . . . . 172 LYS HA . 53490 1 559 . 1 . 1 83 83 LYS C C 13 176.402 0.01 . . . . . . . 172 LYS C . 53490 1 560 . 1 . 1 83 83 LYS CA C 13 56.247 0.00 . . . . . . . 172 LYS CA . 53490 1 561 . 1 . 1 83 83 LYS CB C 13 32.858 0.00 . . . . . . . 172 LYS CB . 53490 1 562 . 1 . 1 83 83 LYS N N 15 122.098 0.03 . . . . . . . 172 LYS N . 53490 1 563 . 1 . 1 84 84 LYS H H 1 7.989 0.00 . . . . . . . 173 LYS H . 53490 1 564 . 1 . 1 84 84 LYS HA H 1 4.284 0.00 . . . . . . . 173 LYS HA . 53490 1 565 . 1 . 1 84 84 LYS C C 13 176.872 0.00 . . . . . . . 173 LYS C . 53490 1 566 . 1 . 1 84 84 LYS CA C 13 56.459 0.00 . . . . . . . 173 LYS CA . 53490 1 567 . 1 . 1 84 84 LYS CB C 13 33.020 0.00 . . . . . . . 173 LYS CB . 53490 1 568 . 1 . 1 84 84 LYS N N 15 122.376 0.05 . . . . . . . 173 LYS N . 53490 1 569 . 1 . 1 85 85 GLY HA2 H 1 3.941 0.00 . . . . . . . 174 GLY HA2 . 53490 1 570 . 1 . 1 85 85 GLY C C 13 173.714 0.00 . . . . . . . 174 GLY C . 53490 1 571 . 1 . 1 85 85 GLY CA C 13 45.305 0.12 . . . . . . . 174 GLY CA . 53490 1 572 . 1 . 1 85 85 GLY N N 15 110.271 0.01 . . . . . . . 174 GLY N . 53490 1 573 . 1 . 1 86 86 VAL H H 1 7.917 0.00 . . . . . . . 175 VAL H . 53490 1 574 . 1 . 1 86 86 VAL HA H 1 4.134 0.01 . . . . . . . 175 VAL HA . 53490 1 575 . 1 . 1 86 86 VAL C C 13 175.320 0.00 . . . . . . . 175 VAL C . 53490 1 576 . 1 . 1 86 86 VAL CA C 13 62.532 0.07 . . . . . . . 175 VAL CA . 53490 1 577 . 1 . 1 86 86 VAL CB C 13 32.695 0.05 . . . . . . . 175 VAL CB . 53490 1 578 . 1 . 1 86 86 VAL CG1 C 13 20.813 0.00 . . . . . . . 175 VAL CG1 . 53490 1 579 . 1 . 1 86 86 VAL N N 15 119.488 0.03 . . . . . . . 175 VAL N . 53490 1 580 . 1 . 1 87 87 VAL H H 1 7.644 0.00 . . . . . . . 176 VAL H . 53490 1 581 . 1 . 1 87 87 VAL HA H 1 4.013 0.00 . . . . . . . 176 VAL HA . 53490 1 582 . 1 . 1 87 87 VAL C C 13 180.764 0.00 . . . . . . . 176 VAL C . 53490 1 583 . 1 . 1 87 87 VAL CA C 13 63.741 0.00 . . . . . . . 176 VAL CA . 53490 1 584 . 1 . 1 87 87 VAL N N 15 127.210 0.01 . . . . . . . 176 VAL N . 53490 1 stop_ save_