data_51675 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51675 _Entry.Title ; DinB-Thumb ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-28 _Entry.Accession_date 2022-10-28 _Entry.Last_release_date 2022-10-28 _Entry.Original_release_date 2022-10-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Bjorn Burmann . M. . 0000-0002-3135-7964 51675 2 Damasus Okeke . C. . . 51675 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51675 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 248 51675 '15N chemical shifts' 51 51675 '1H chemical shifts' 360 51675 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 . . 2023-07-28 2022-10-28 update BMRB 'update entry citation' 51675 1 . . 2023-06-23 2022-10-28 original author 'original release' 51675 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51674 DinB-PAD 51675 BMRB 51676 DinBdeltaPAD 51675 BMRB 51677 DinB 51675 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51675 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37260088 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Thumb-domain dynamics modulate the functional repertoire of DNA-Polymerase IV (DinB) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 51 _Citation.Journal_issue 13 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 7036 _Citation.Page_last 7052 _Citation.Year 2023 _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 Damasus Okeke . C. . . 51675 1 2 Jens Lidman . . . . 51675 1 3 Irena Matecko-Burmann . . . . 51675 1 4 Bjorn Burmann . M. . . 51675 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51675 _Assembly.ID 1 _Assembly.Name DinB-Thumb _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 DinB-Thumb 1 $entity_1 . . yes native no no . . . 51675 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51675 _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 ; TPAEVPAFLQTLPLAKIPGV GKVSAAKLEAMGLRTCGDVQ KCDLVMLLKRFGKFGRILWE RSQGIDERDVNSERLRK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _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 . _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 1 165 THR . 51675 1 2 166 PRO . 51675 1 3 167 ALA . 51675 1 4 168 GLU . 51675 1 5 169 VAL . 51675 1 6 170 PRO . 51675 1 7 171 ALA . 51675 1 8 172 PHE . 51675 1 9 173 LEU . 51675 1 10 174 GLN . 51675 1 11 175 THR . 51675 1 12 176 LEU . 51675 1 13 177 PRO . 51675 1 14 178 LEU . 51675 1 15 179 ALA . 51675 1 16 180 LYS . 51675 1 17 181 ILE . 51675 1 18 182 PRO . 51675 1 19 183 GLY . 51675 1 20 184 VAL . 51675 1 21 185 GLY . 51675 1 22 186 LYS . 51675 1 23 187 VAL . 51675 1 24 188 SER . 51675 1 25 189 ALA . 51675 1 26 190 ALA . 51675 1 27 191 LYS . 51675 1 28 192 LEU . 51675 1 29 193 GLU . 51675 1 30 194 ALA . 51675 1 31 195 MET . 51675 1 32 196 GLY . 51675 1 33 197 LEU . 51675 1 34 198 ARG . 51675 1 35 199 THR . 51675 1 36 200 CYS . 51675 1 37 201 GLY . 51675 1 38 202 ASP . 51675 1 39 203 VAL . 51675 1 40 204 GLN . 51675 1 41 205 LYS . 51675 1 42 206 CYS . 51675 1 43 207 ASP . 51675 1 44 208 LEU . 51675 1 45 209 VAL . 51675 1 46 210 MET . 51675 1 47 211 LEU . 51675 1 48 212 LEU . 51675 1 49 213 LYS . 51675 1 50 214 ARG . 51675 1 51 215 PHE . 51675 1 52 216 GLY . 51675 1 53 217 LYS . 51675 1 54 218 PHE . 51675 1 55 219 GLY . 51675 1 56 220 ARG . 51675 1 57 221 ILE . 51675 1 58 222 LEU . 51675 1 59 223 TRP . 51675 1 60 224 GLU . 51675 1 61 225 ARG . 51675 1 62 226 SER . 51675 1 63 227 GLN . 51675 1 64 228 GLY . 51675 1 65 229 ILE . 51675 1 66 230 ASP . 51675 1 67 231 GLU . 51675 1 68 232 ARG . 51675 1 69 233 ASP . 51675 1 70 234 VAL . 51675 1 71 235 ASN . 51675 1 72 236 SER . 51675 1 73 237 GLU . 51675 1 74 238 ARG . 51675 1 75 239 LEU . 51675 1 76 240 ARG . 51675 1 77 241 LYS . 51675 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 . THR 1 1 51675 1 . PRO 2 2 51675 1 . ALA 3 3 51675 1 . GLU 4 4 51675 1 . VAL 5 5 51675 1 . PRO 6 6 51675 1 . ALA 7 7 51675 1 . PHE 8 8 51675 1 . LEU 9 9 51675 1 . GLN 10 10 51675 1 . THR 11 11 51675 1 . LEU 12 12 51675 1 . PRO 13 13 51675 1 . LEU 14 14 51675 1 . ALA 15 15 51675 1 . LYS 16 16 51675 1 . ILE 17 17 51675 1 . PRO 18 18 51675 1 . GLY 19 19 51675 1 . VAL 20 20 51675 1 . GLY 21 21 51675 1 . LYS 22 22 51675 1 . VAL 23 23 51675 1 . SER 24 24 51675 1 . ALA 25 25 51675 1 . ALA 26 26 51675 1 . LYS 27 27 51675 1 . LEU 28 28 51675 1 . GLU 29 29 51675 1 . ALA 30 30 51675 1 . MET 31 31 51675 1 . GLY 32 32 51675 1 . LEU 33 33 51675 1 . ARG 34 34 51675 1 . THR 35 35 51675 1 . CYS 36 36 51675 1 . GLY 37 37 51675 1 . ASP 38 38 51675 1 . VAL 39 39 51675 1 . GLN 40 40 51675 1 . LYS 41 41 51675 1 . CYS 42 42 51675 1 . ASP 43 43 51675 1 . LEU 44 44 51675 1 . VAL 45 45 51675 1 . MET 46 46 51675 1 . LEU 47 47 51675 1 . LEU 48 48 51675 1 . LYS 49 49 51675 1 . ARG 50 50 51675 1 . PHE 51 51 51675 1 . GLY 52 52 51675 1 . LYS 53 53 51675 1 . PHE 54 54 51675 1 . GLY 55 55 51675 1 . ARG 56 56 51675 1 . ILE 57 57 51675 1 . LEU 58 58 51675 1 . TRP 59 59 51675 1 . GLU 60 60 51675 1 . ARG 61 61 51675 1 . SER 62 62 51675 1 . GLN 63 63 51675 1 . GLY 64 64 51675 1 . ILE 65 65 51675 1 . ASP 66 66 51675 1 . GLU 67 67 51675 1 . ARG 68 68 51675 1 . ASP 69 69 51675 1 . VAL 70 70 51675 1 . ASN 71 71 51675 1 . SER 72 72 51675 1 . GLU 73 73 51675 1 . ARG 74 74 51675 1 . LEU 75 75 51675 1 . ARG 76 76 51675 1 . LYS 77 77 51675 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 51675 _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 . . . . . . . . . . . . . 51675 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 51675 _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 . . pET28d-SUMO . . . 51675 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51675 _Sample.ID 1 _Sample.Name DinB-Thumb _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 50 mM KPi, 300 mM KCl, 50 mM Arginine, 50 mM Glutamine, 1 mM EDTA, 1 mM TCEP, 0.1 mM CHAPSO, pH 7.5 ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DinB-Thumb '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 51675 1 2 KPi 'natural abundance' . . . . . . 50 . . mM . . . . 51675 1 3 KCl 'natural abundance' . . . . . . 300 . . mM . . . . 51675 1 4 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 51675 1 5 Glutamine 'natural abundance' . . . . . . 50 . . mM . . . . 51675 1 6 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51675 1 7 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51675 1 8 CHAPSO 'natural abundance' . . . . . . 0.1 . . mM . . . . 51675 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51675 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 51675 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _Sample_condition_list.Details ; 50 mM KPi, 300 mM KCl, 50 mM Arginine, 50 mM Glutamine, 1 mM EDTA, 1 mM TCEP, 0.1 mM CHAPSO, pH 7.5 ; 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' 400 . mM 51675 1 pH 7.5 . pH 51675 1 pressure 1 . atm 51675 1 temperature 298 . K 51675 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51675 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51675 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51675 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51675 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51675 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51675 3 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 51675 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51675 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 51675 _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 no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 4 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 5 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 6 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 7 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51675 1 8 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51675 1 9 '3D (H)CCH-TOCSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51675 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 51675 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DinB-Thumb _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51675 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51675 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51675 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 51675 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DinB-Thumb _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' . . . 51675 1 2 '2D 1H-13C HSQC' . . . 51675 1 3 '3D HNCA' . . . 51675 1 4 '3D HNCO' . . . 51675 1 5 '3D HNCACO' . . . 51675 1 6 '3D HNCACB' . . . 51675 1 7 '3D HBHA(CO)NH' . . . 51675 1 8 '3D HCCH-TOCSY' . . . 51675 1 9 '3D (H)CCH-TOCSY' . . . 51675 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 3 $software_3 . . 51675 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 THR H H 1 7.700 0.020 . 1 . . . . . 165 THR H . 51675 1 2 . 1 . 1 1 1 THR HA H 1 4.002 0.020 . 1 . . . . . 165 THR HA . 51675 1 3 . 1 . 1 1 1 THR HB H 1 4.034 0.020 . 1 . . . . . 165 THR HB . 51675 1 4 . 1 . 1 1 1 THR HG21 H 1 1.233 0.020 . 1 . . . . . 165 THR HG2 . 51675 1 5 . 1 . 1 1 1 THR HG22 H 1 1.233 0.020 . 1 . . . . . 165 THR HG2 . 51675 1 6 . 1 . 1 1 1 THR HG23 H 1 1.233 0.020 . 1 . . . . . 165 THR HG2 . 51675 1 7 . 1 . 1 1 1 THR CA C 13 59.917 0.3 . 1 . . . . . 165 THR CA . 51675 1 8 . 1 . 1 1 1 THR CB C 13 69.327 0.3 . 1 . . . . . 165 THR CB . 51675 1 9 . 1 . 1 1 1 THR CG2 C 13 21.298 0.3 . 1 . . . . . 165 THR CG2 . 51675 1 10 . 1 . 1 1 1 THR N N 15 114.497 0.3 . 1 . . . . . 165 THR N . 51675 1 11 . 1 . 1 2 2 PRO HA H 1 4.359 0.020 . 1 . . . . . 166 PRO HA . 51675 1 12 . 1 . 1 2 2 PRO HB2 H 1 1.812 0.020 . 2 . . . . . 166 PRO HB2 . 51675 1 13 . 1 . 1 2 2 PRO HB3 H 1 2.236 0.020 . 2 . . . . . 166 PRO HB3 . 51675 1 14 . 1 . 1 2 2 PRO HG2 H 1 1.873 0.020 . 2 . . . . . 166 PRO HG2 . 51675 1 15 . 1 . 1 2 2 PRO HG3 H 1 1.946 0.020 . 2 . . . . . 166 PRO HG3 . 51675 1 16 . 1 . 1 2 2 PRO HD2 H 1 3.567 0.020 . 2 . . . . . 166 PRO HD2 . 51675 1 17 . 1 . 1 2 2 PRO HD3 H 1 3.700 0.020 . 2 . . . . . 166 PRO HD3 . 51675 1 18 . 1 . 1 2 2 PRO C C 13 176.187 0.3 . 1 . . . . . 166 PRO C . 51675 1 19 . 1 . 1 2 2 PRO CA C 13 63.159 0.3 . 1 . . . . . 166 PRO CA . 51675 1 20 . 1 . 1 2 2 PRO CB C 13 31.919 0.3 . 1 . . . . . 166 PRO CB . 51675 1 21 . 1 . 1 2 2 PRO CG C 13 27.263 0.3 . 1 . . . . . 166 PRO CG . 51675 1 22 . 1 . 1 2 2 PRO CD C 13 50.969 0.3 . 1 . . . . . 166 PRO CD . 51675 1 23 . 1 . 1 3 3 ALA H H 1 8.253 0.020 . 1 . . . . . 167 ALA H . 51675 1 24 . 1 . 1 3 3 ALA HA H 1 4.151 0.020 . 1 . . . . . 167 ALA HA . 51675 1 25 . 1 . 1 3 3 ALA HB1 H 1 1.257 0.020 . 1 . . . . . 167 ALA HB . 51675 1 26 . 1 . 1 3 3 ALA HB2 H 1 1.257 0.020 . 1 . . . . . 167 ALA HB . 51675 1 27 . 1 . 1 3 3 ALA HB3 H 1 1.257 0.020 . 1 . . . . . 167 ALA HB . 51675 1 28 . 1 . 1 3 3 ALA C C 13 177.477 0.3 . 1 . . . . . 167 ALA C . 51675 1 29 . 1 . 1 3 3 ALA CA C 13 52.335 0.3 . 1 . . . . . 167 ALA CA . 51675 1 30 . 1 . 1 3 3 ALA CB C 13 18.894 0.3 . 1 . . . . . 167 ALA CB . 51675 1 31 . 1 . 1 3 3 ALA N N 15 124.733 0.3 . 1 . . . . . 167 ALA N . 51675 1 32 . 1 . 1 4 4 GLU H H 1 8.129 0.020 . 1 . . . . . 168 GLU H . 51675 1 33 . 1 . 1 4 4 GLU HA H 1 4.171 0.020 . 1 . . . . . 168 GLU HA . 51675 1 34 . 1 . 1 4 4 GLU HB2 H 1 1.831 0.020 . 1 . . . . . 168 GLU HB2 . 51675 1 35 . 1 . 1 4 4 GLU HB3 H 1 1.831 0.020 . 1 . . . . . 168 GLU HB3 . 51675 1 36 . 1 . 1 4 4 GLU C C 13 175.956 0.3 . 1 . . . . . 168 GLU C . 51675 1 37 . 1 . 1 4 4 GLU CA C 13 55.996 0.3 . 1 . . . . . 168 GLU CA . 51675 1 38 . 1 . 1 4 4 GLU CB C 13 30.186 0.3 . 1 . . . . . 168 GLU CB . 51675 1 39 . 1 . 1 4 4 GLU N N 15 120.309 0.3 . 1 . . . . . 168 GLU N . 51675 1 40 . 1 . 1 5 5 VAL H H 1 8.064 0.020 . 1 . . . . . 169 VAL H . 51675 1 41 . 1 . 1 5 5 VAL HA H 1 4.210 0.020 . 1 . . . . . 169 VAL HA . 51675 1 42 . 1 . 1 5 5 VAL HB H 1 1.906 0.020 . 1 . . . . . 169 VAL HB . 51675 1 43 . 1 . 1 5 5 VAL HG11 H 1 0.805 0.020 . 2 . . . . . 169 VAL HG1 . 51675 1 44 . 1 . 1 5 5 VAL HG12 H 1 0.805 0.020 . 2 . . . . . 169 VAL HG1 . 51675 1 45 . 1 . 1 5 5 VAL HG13 H 1 0.805 0.020 . 2 . . . . . 169 VAL HG1 . 51675 1 46 . 1 . 1 5 5 VAL HG21 H 1 0.822 0.020 . 2 . . . . . 169 VAL HG2 . 51675 1 47 . 1 . 1 5 5 VAL HG22 H 1 0.822 0.020 . 2 . . . . . 169 VAL HG2 . 51675 1 48 . 1 . 1 5 5 VAL HG23 H 1 0.822 0.020 . 2 . . . . . 169 VAL HG2 . 51675 1 49 . 1 . 1 5 5 VAL C C 13 174.306 0.3 . 1 . . . . . 169 VAL C . 51675 1 50 . 1 . 1 5 5 VAL CA C 13 60.115 0.3 . 1 . . . . . 169 VAL CA . 51675 1 51 . 1 . 1 5 5 VAL CB C 13 32.082 0.3 . 1 . . . . . 169 VAL CB . 51675 1 52 . 1 . 1 5 5 VAL CG1 C 13 20.513 0.3 . 1 . . . . . 169 VAL CG1 . 51675 1 53 . 1 . 1 5 5 VAL CG2 C 13 20.862 0.3 . 1 . . . . . 169 VAL CG2 . 51675 1 54 . 1 . 1 5 5 VAL N N 15 123.685 0.3 . 1 . . . . . 169 VAL N . 51675 1 55 . 1 . 1 6 6 PRO HA H 1 4.213 0.020 . 1 . . . . . 170 PRO HA . 51675 1 56 . 1 . 1 6 6 PRO HB2 H 1 2.098 0.020 . 2 . . . . . 170 PRO HB2 . 51675 1 57 . 1 . 1 6 6 PRO HB3 H 1 2.146 0.020 . 2 . . . . . 170 PRO HB3 . 51675 1 58 . 1 . 1 6 6 PRO HG2 H 1 1.887 0.020 . 2 . . . . . 170 PRO HG2 . 51675 1 59 . 1 . 1 6 6 PRO HG3 H 1 2.013 0.020 . 2 . . . . . 170 PRO HG3 . 51675 1 60 . 1 . 1 6 6 PRO HD2 H 1 3.490 0.020 . 2 . . . . . 170 PRO HD2 . 51675 1 61 . 1 . 1 6 6 PRO HD3 H 1 3.955 0.020 . 2 . . . . . 170 PRO HD3 . 51675 1 62 . 1 . 1 6 6 PRO C C 13 177.008 0.3 . 1 . . . . . 170 PRO C . 51675 1 63 . 1 . 1 6 6 PRO CA C 13 63.186 0.3 . 1 . . . . . 170 PRO CA . 51675 1 64 . 1 . 1 6 6 PRO CB C 13 31.702 0.3 . 1 . . . . . 170 PRO CB . 51675 1 65 . 1 . 1 6 6 PRO CG C 13 27.623 0.3 . 1 . . . . . 170 PRO CG . 51675 1 66 . 1 . 1 6 6 PRO CD C 13 51.171 0.3 . 1 . . . . . 170 PRO CD . 51675 1 67 . 1 . 1 7 7 ALA H H 1 8.255 0.020 . 1 . . . . . 171 ALA H . 51675 1 68 . 1 . 1 7 7 ALA HA H 1 4.031 0.020 . 1 . . . . . 171 ALA HA . 51675 1 69 . 1 . 1 7 7 ALA HB1 H 1 1.238 0.020 . 1 . . . . . 171 ALA HB . 51675 1 70 . 1 . 1 7 7 ALA HB2 H 1 1.238 0.020 . 1 . . . . . 171 ALA HB . 51675 1 71 . 1 . 1 7 7 ALA HB3 H 1 1.238 0.020 . 1 . . . . . 171 ALA HB . 51675 1 72 . 1 . 1 7 7 ALA C C 13 178.644 0.3 . 1 . . . . . 171 ALA C . 51675 1 73 . 1 . 1 7 7 ALA CA C 13 53.530 0.3 . 1 . . . . . 171 ALA CA . 51675 1 74 . 1 . 1 7 7 ALA CB C 13 18.540 0.3 . 1 . . . . . 171 ALA CB . 51675 1 75 . 1 . 1 7 7 ALA N N 15 125.001 0.3 . 1 . . . . . 171 ALA N . 51675 1 76 . 1 . 1 8 8 PHE H H 1 7.917 0.020 . 1 . . . . . 172 PHE H . 51675 1 77 . 1 . 1 8 8 PHE HA H 1 4.375 0.020 . 1 . . . . . 172 PHE HA . 51675 1 78 . 1 . 1 8 8 PHE HB2 H 1 2.982 0.020 . 2 . . . . . 172 PHE HB2 . 51675 1 79 . 1 . 1 8 8 PHE HB3 H 1 3.057 0.020 . 2 . . . . . 172 PHE HB3 . 51675 1 80 . 1 . 1 8 8 PHE C C 13 176.186 0.3 . 1 . . . . . 172 PHE C . 51675 1 81 . 1 . 1 8 8 PHE CA C 13 58.036 0.3 . 1 . . . . . 172 PHE CA . 51675 1 82 . 1 . 1 8 8 PHE CB C 13 38.298 0.3 . 1 . . . . . 172 PHE CB . 51675 1 83 . 1 . 1 8 8 PHE N N 15 117.529 0.3 . 1 . . . . . 172 PHE N . 51675 1 84 . 1 . 1 9 9 LEU H H 1 7.433 0.020 . 1 . . . . . 173 LEU H . 51675 1 85 . 1 . 1 9 9 LEU HA H 1 3.951 0.020 . 1 . . . . . 173 LEU HA . 51675 1 86 . 1 . 1 9 9 LEU HB2 H 1 1.387 0.020 . 2 . . . . . 173 LEU HB2 . 51675 1 87 . 1 . 1 9 9 LEU HB3 H 1 1.387 0.020 . 2 . . . . . 173 LEU HB3 . 51675 1 88 . 1 . 1 9 9 LEU HG H 1 1.173 0.020 . 1 . . . . . 173 LEU HG . 51675 1 89 . 1 . 1 9 9 LEU HD11 H 1 0.869 0.020 . 2 . . . . . 173 LEU HD1 . 51675 1 90 . 1 . 1 9 9 LEU HD12 H 1 0.869 0.020 . 2 . . . . . 173 LEU HD1 . 51675 1 91 . 1 . 1 9 9 LEU HD13 H 1 0.869 0.020 . 2 . . . . . 173 LEU HD1 . 51675 1 92 . 1 . 1 9 9 LEU HD21 H 1 0.910 0.020 . 2 . . . . . 173 LEU HD2 . 51675 1 93 . 1 . 1 9 9 LEU HD22 H 1 0.910 0.020 . 2 . . . . . 173 LEU HD2 . 51675 1 94 . 1 . 1 9 9 LEU HD23 H 1 0.910 0.020 . 2 . . . . . 173 LEU HD2 . 51675 1 95 . 1 . 1 9 9 LEU C C 13 177.946 0.3 . 1 . . . . . 173 LEU C . 51675 1 96 . 1 . 1 9 9 LEU CA C 13 55.713 0.3 . 1 . . . . . 173 LEU CA . 51675 1 97 . 1 . 1 9 9 LEU CB C 13 41.836 0.3 . 1 . . . . . 173 LEU CB . 51675 1 98 . 1 . 1 9 9 LEU CG C 13 26.664 0.3 . 1 . . . . . 173 LEU CG . 51675 1 99 . 1 . 1 9 9 LEU CD1 C 13 23.995 0.3 . 1 . . . . . 173 LEU CD1 . 51675 1 100 . 1 . 1 9 9 LEU CD2 C 13 25.897 0.3 . 1 . . . . . 173 LEU CD2 . 51675 1 101 . 1 . 1 9 9 LEU N N 15 121.799 0.3 . 1 . . . . . 173 LEU N . 51675 1 102 . 1 . 1 10 10 GLN H H 1 7.805 0.020 . 1 . . . . . 174 GLN H . 51675 1 103 . 1 . 1 10 10 GLN HA H 1 3.833 0.020 . 1 . . . . . 174 GLN HA . 51675 1 104 . 1 . 1 10 10 GLN C C 13 175.361 0.3 . 1 . . . . . 174 GLN C . 51675 1 105 . 1 . 1 10 10 GLN CA C 13 58.356 0.3 . 1 . . . . . 174 GLN CA . 51675 1 106 . 1 . 1 10 10 GLN CB C 13 27.374 0.3 . 1 . . . . . 174 GLN CB . 51675 1 107 . 1 . 1 10 10 GLN N N 15 117.215 0.3 . 1 . . . . . 174 GLN N . 51675 1 108 . 1 . 1 11 11 THR HA H 1 4.188 0.020 . 1 . . . . . 175 THR HA . 51675 1 109 . 1 . 1 11 11 THR HB H 1 4.376 0.020 . 1 . . . . . 175 THR HB . 51675 1 110 . 1 . 1 11 11 THR HG21 H 1 1.093 0.020 . 1 . . . . . 175 THR HG2 . 51675 1 111 . 1 . 1 11 11 THR HG22 H 1 1.093 0.020 . 1 . . . . . 175 THR HG2 . 51675 1 112 . 1 . 1 11 11 THR HG23 H 1 1.093 0.020 . 1 . . . . . 175 THR HG2 . 51675 1 113 . 1 . 1 11 11 THR C C 13 173.957 0.3 . 1 . . . . . 175 THR C . 51675 1 114 . 1 . 1 11 11 THR CA C 13 60.560 0.3 . 1 . . . . . 175 THR CA . 51675 1 115 . 1 . 1 11 11 THR CB C 13 69.123 0.3 . 1 . . . . . 175 THR CB . 51675 1 116 . 1 . 1 11 11 THR CG2 C 13 21.626 0.3 . 1 . . . . . 175 THR CG2 . 51675 1 117 . 1 . 1 12 12 LEU H H 1 7.398 0.020 . 1 . . . . . 176 LEU H . 51675 1 118 . 1 . 1 12 12 LEU HA H 1 4.403 0.020 . 1 . . . . . 176 LEU HA . 51675 1 119 . 1 . 1 12 12 LEU HB2 H 1 1.418 0.020 . 2 . . . . . 176 LEU HB2 . 51675 1 120 . 1 . 1 12 12 LEU HB3 H 1 1.477 0.020 . 2 . . . . . 176 LEU HB3 . 51675 1 121 . 1 . 1 12 12 LEU HG H 1 0.654 0.020 . 1 . . . . . 176 LEU HG . 51675 1 122 . 1 . 1 12 12 LEU HD11 H 1 0.687 0.020 . 2 . . . . . 176 LEU HD1 . 51675 1 123 . 1 . 1 12 12 LEU HD12 H 1 0.687 0.020 . 2 . . . . . 176 LEU HD1 . 51675 1 124 . 1 . 1 12 12 LEU HD13 H 1 0.687 0.020 . 2 . . . . . 176 LEU HD1 . 51675 1 125 . 1 . 1 12 12 LEU HD21 H 1 0.706 0.020 . 2 . . . . . 176 LEU HD2 . 51675 1 126 . 1 . 1 12 12 LEU HD22 H 1 0.706 0.020 . 2 . . . . . 176 LEU HD2 . 51675 1 127 . 1 . 1 12 12 LEU HD23 H 1 0.706 0.020 . 2 . . . . . 176 LEU HD2 . 51675 1 128 . 1 . 1 12 12 LEU CA C 13 53.145 0.3 . 1 . . . . . 176 LEU CA . 51675 1 129 . 1 . 1 12 12 LEU CB C 13 42.233 0.3 . 1 . . . . . 176 LEU CB . 51675 1 130 . 1 . 1 12 12 LEU CG C 13 26.549 0.3 . 1 . . . . . 176 LEU CG . 51675 1 131 . 1 . 1 12 12 LEU CD1 C 13 24.683 0.3 . 1 . . . . . 176 LEU CD1 . 51675 1 132 . 1 . 1 12 12 LEU CD2 C 13 25.319 0.3 . 1 . . . . . 176 LEU CD2 . 51675 1 133 . 1 . 1 12 12 LEU N N 15 126.954 0.3 . 1 . . . . . 176 LEU N . 51675 1 134 . 1 . 1 13 13 PRO HA H 1 4.515 0.020 . 1 . . . . . 177 PRO HA . 51675 1 135 . 1 . 1 13 13 PRO HB2 H 1 1.927 0.020 . 2 . . . . . 177 PRO HB2 . 51675 1 136 . 1 . 1 13 13 PRO HB3 H 1 2.356 0.020 . 2 . . . . . 177 PRO HB3 . 51675 1 137 . 1 . 1 13 13 PRO HG2 H 1 1.891 0.020 . 2 . . . . . 177 PRO HG2 . 51675 1 138 . 1 . 1 13 13 PRO HG3 H 1 1.996 0.020 . 2 . . . . . 177 PRO HG3 . 51675 1 139 . 1 . 1 13 13 PRO HD2 H 1 3.428 0.020 . 2 . . . . . 177 PRO HD2 . 51675 1 140 . 1 . 1 13 13 PRO HD3 H 1 4.213 0.020 . 2 . . . . . 177 PRO HD3 . 51675 1 141 . 1 . 1 13 13 PRO CA C 13 62.475 0.3 . 1 . . . . . 177 PRO CA . 51675 1 142 . 1 . 1 13 13 PRO CB C 13 32.099 0.3 . 1 . . . . . 177 PRO CB . 51675 1 143 . 1 . 1 13 13 PRO CG C 13 27.822 0.3 . 1 . . . . . 177 PRO CG . 51675 1 144 . 1 . 1 13 13 PRO CD C 13 51.376 0.3 . 1 . . . . . 177 PRO CD . 51675 1 145 . 1 . 1 15 15 ALA HA H 1 3.853 0.020 . 1 . . . . . 179 ALA HA . 51675 1 146 . 1 . 1 15 15 ALA HB1 H 1 1.265 0.020 . 1 . . . . . 179 ALA HB . 51675 1 147 . 1 . 1 15 15 ALA HB2 H 1 1.265 0.020 . 1 . . . . . 179 ALA HB . 51675 1 148 . 1 . 1 15 15 ALA HB3 H 1 1.265 0.020 . 1 . . . . . 179 ALA HB . 51675 1 149 . 1 . 1 15 15 ALA C C 13 177.476 0.3 . 1 . . . . . 179 ALA C . 51675 1 150 . 1 . 1 15 15 ALA CA C 13 53.296 0.3 . 1 . . . . . 179 ALA CA . 51675 1 151 . 1 . 1 15 15 ALA CB C 13 18.742 0.3 . 1 . . . . . 179 ALA CB . 51675 1 152 . 1 . 1 16 16 LYS H H 1 8.129 0.020 . 1 . . . . . 180 LYS H . 51675 1 153 . 1 . 1 16 16 LYS C C 13 175.957 0.3 . 1 . . . . . 180 LYS C . 51675 1 154 . 1 . 1 16 16 LYS CA C 13 56.039 0.3 . 1 . . . . . 180 LYS CA . 51675 1 155 . 1 . 1 16 16 LYS CB C 13 29.924 0.3 . 1 . . . . . 180 LYS CB . 51675 1 156 . 1 . 1 16 16 LYS N N 15 120.787 0.3 . 1 . . . . . 180 LYS N . 51675 1 157 . 1 . 1 17 17 ILE HA H 1 4.119 0.020 . 1 . . . . . 181 ILE HA . 51675 1 158 . 1 . 1 17 17 ILE HB H 1 1.965 0.020 . 1 . . . . . 181 ILE HB . 51675 1 159 . 1 . 1 17 17 ILE HG12 H 1 0.986 0.020 . 2 . . . . . 181 ILE HG12 . 51675 1 160 . 1 . 1 17 17 ILE HG13 H 1 1.368 0.020 . 2 . . . . . 181 ILE HG13 . 51675 1 161 . 1 . 1 17 17 ILE HG21 H 1 0.726 0.020 . 1 . . . . . 181 ILE HG2 . 51675 1 162 . 1 . 1 17 17 ILE HG22 H 1 0.726 0.020 . 1 . . . . . 181 ILE HG2 . 51675 1 163 . 1 . 1 17 17 ILE HG23 H 1 0.726 0.020 . 1 . . . . . 181 ILE HG2 . 51675 1 164 . 1 . 1 17 17 ILE HD11 H 1 0.586 0.020 . 1 . . . . . 181 ILE HD1 . 51675 1 165 . 1 . 1 17 17 ILE HD12 H 1 0.586 0.020 . 1 . . . . . 181 ILE HD1 . 51675 1 166 . 1 . 1 17 17 ILE HD13 H 1 0.586 0.020 . 1 . . . . . 181 ILE HD1 . 51675 1 167 . 1 . 1 17 17 ILE CA C 13 58.396 0.3 . 1 . . . . . 181 ILE CA . 51675 1 168 . 1 . 1 17 17 ILE CB C 13 37.316 0.3 . 1 . . . . . 181 ILE CB . 51675 1 169 . 1 . 1 17 17 ILE CG1 C 13 27.342 0.3 . 1 . . . . . 181 ILE CG1 . 51675 1 170 . 1 . 1 17 17 ILE CG2 C 13 16.196 0.3 . 1 . . . . . 181 ILE CG2 . 51675 1 171 . 1 . 1 17 17 ILE CD1 C 13 12.635 0.3 . 1 . . . . . 181 ILE CD1 . 51675 1 172 . 1 . 1 18 18 PRO HA H 1 4.179 0.020 . 1 . . . . . 182 PRO HA . 51675 1 173 . 1 . 1 18 18 PRO HB2 H 1 1.783 0.020 . 2 . . . . . 182 PRO HB2 . 51675 1 174 . 1 . 1 18 18 PRO HB3 H 1 2.202 0.020 . 2 . . . . . 182 PRO HB3 . 51675 1 175 . 1 . 1 18 18 PRO HG2 H 1 1.853 0.020 . 2 . . . . . 182 PRO HG2 . 51675 1 176 . 1 . 1 18 18 PRO HG3 H 1 1.866 0.020 . 2 . . . . . 182 PRO HG3 . 51675 1 177 . 1 . 1 18 18 PRO HD2 H 1 3.470 0.020 . 2 . . . . . 182 PRO HD2 . 51675 1 178 . 1 . 1 18 18 PRO HD3 H 1 3.762 0.020 . 2 . . . . . 182 PRO HD3 . 51675 1 179 . 1 . 1 18 18 PRO C C 13 176.787 0.3 . 1 . . . . . 182 PRO C . 51675 1 180 . 1 . 1 18 18 PRO CA C 13 63.973 0.3 . 1 . . . . . 182 PRO CA . 51675 1 181 . 1 . 1 18 18 PRO CB C 13 31.588 0.3 . 1 . . . . . 182 PRO CB . 51675 1 182 . 1 . 1 18 18 PRO CG C 13 27.382 0.3 . 1 . . . . . 182 PRO CG . 51675 1 183 . 1 . 1 18 18 PRO CD C 13 50.724 0.3 . 1 . . . . . 182 PRO CD . 51675 1 184 . 1 . 1 19 19 GLY H H 1 8.460 0.020 . 1 . . . . . 183 GLY H . 51675 1 185 . 1 . 1 19 19 GLY HA2 H 1 4.125 0.020 . 2 . . . . . 183 GLY HA2 . 51675 1 186 . 1 . 1 19 19 GLY HA3 H 1 3.554 0.020 . 2 . . . . . 183 GLY HA3 . 51675 1 187 . 1 . 1 19 19 GLY C C 13 174.545 0.3 . 1 . . . . . 183 GLY C . 51675 1 188 . 1 . 1 19 19 GLY CA C 13 44.887 0.3 . 1 . . . . . 183 GLY CA . 51675 1 189 . 1 . 1 19 19 GLY N N 15 110.854 0.3 . 1 . . . . . 183 GLY N . 51675 1 190 . 1 . 1 20 20 VAL H H 1 7.598 0.020 . 1 . . . . . 184 VAL H . 51675 1 191 . 1 . 1 20 20 VAL HA H 1 3.925 0.020 . 1 . . . . . 184 VAL HA . 51675 1 192 . 1 . 1 20 20 VAL HB H 1 1.963 0.020 . 1 . . . . . 184 VAL HB . 51675 1 193 . 1 . 1 20 20 VAL HG11 H 1 0.722 0.020 . 2 . . . . . 184 VAL HG1 . 51675 1 194 . 1 . 1 20 20 VAL HG12 H 1 0.722 0.020 . 2 . . . . . 184 VAL HG1 . 51675 1 195 . 1 . 1 20 20 VAL HG13 H 1 0.722 0.020 . 2 . . . . . 184 VAL HG1 . 51675 1 196 . 1 . 1 20 20 VAL HG21 H 1 0.722 0.020 . 2 . . . . . 184 VAL HG2 . 51675 1 197 . 1 . 1 20 20 VAL HG22 H 1 0.722 0.020 . 2 . . . . . 184 VAL HG2 . 51675 1 198 . 1 . 1 20 20 VAL HG23 H 1 0.722 0.020 . 2 . . . . . 184 VAL HG2 . 51675 1 199 . 1 . 1 20 20 VAL C C 13 175.718 0.3 . 1 . . . . . 184 VAL C . 51675 1 200 . 1 . 1 20 20 VAL CA C 13 63.387 0.3 . 1 . . . . . 184 VAL CA . 51675 1 201 . 1 . 1 20 20 VAL CB C 13 30.938 0.3 . 1 . . . . . 184 VAL CB . 51675 1 202 . 1 . 1 20 20 VAL CG1 C 13 21.302 0.3 . 1 . . . . . 184 VAL CG1 . 51675 1 203 . 1 . 1 20 20 VAL CG2 C 13 21.849 0.3 . 1 . . . . . 184 VAL CG2 . 51675 1 204 . 1 . 1 20 20 VAL N N 15 121.694 0.3 . 1 . . . . . 184 VAL N . 51675 1 205 . 1 . 1 21 21 GLY H H 1 7.947 0.020 . 1 . . . . . 185 GLY H . 51675 1 206 . 1 . 1 21 21 GLY HA2 H 1 3.913 0.020 . 2 . . . . . 185 GLY HA2 . 51675 1 207 . 1 . 1 21 21 GLY HA3 H 1 4.055 0.020 . 2 . . . . . 185 GLY HA3 . 51675 1 208 . 1 . 1 21 21 GLY C C 13 169.388 0.3 . 1 . . . . . 185 GLY C . 51675 1 209 . 1 . 1 21 21 GLY CA C 13 44.511 0.3 . 1 . . . . . 185 GLY CA . 51675 1 210 . 1 . 1 21 21 GLY N N 15 111.970 0.3 . 1 . . . . . 185 GLY N . 51675 1 211 . 1 . 1 22 22 LYS H H 1 8.254 0.020 . 1 . . . . . 186 LYS H . 51675 1 212 . 1 . 1 22 22 LYS C C 13 177.478 0.3 . 1 . . . . . 186 LYS C . 51675 1 213 . 1 . 1 22 22 LYS CA C 13 59.134 0.3 . 1 . . . . . 186 LYS CA . 51675 1 214 . 1 . 1 22 22 LYS CB C 13 36.577 0.3 . 1 . . . . . 186 LYS CB . 51675 1 215 . 1 . 1 22 22 LYS N N 15 119.661 0.3 . 1 . . . . . 186 LYS N . 51675 1 216 . 1 . 1 23 23 VAL H H 1 7.638 0.020 . 1 . . . . . 187 VAL H . 51675 1 217 . 1 . 1 23 23 VAL HA H 1 3.326 0.020 . 1 . . . . . 187 VAL HA . 51675 1 218 . 1 . 1 23 23 VAL HB H 1 2.000 0.020 . 1 . . . . . 187 VAL HB . 51675 1 219 . 1 . 1 23 23 VAL HG11 H 1 0.777 0.020 . 2 . . . . . 187 VAL HG1 . 51675 1 220 . 1 . 1 23 23 VAL HG12 H 1 0.777 0.020 . 2 . . . . . 187 VAL HG1 . 51675 1 221 . 1 . 1 23 23 VAL HG13 H 1 0.777 0.020 . 2 . . . . . 187 VAL HG1 . 51675 1 222 . 1 . 1 23 23 VAL HG21 H 1 0.849 0.020 . 2 . . . . . 187 VAL HG2 . 51675 1 223 . 1 . 1 23 23 VAL HG22 H 1 0.849 0.020 . 2 . . . . . 187 VAL HG2 . 51675 1 224 . 1 . 1 23 23 VAL HG23 H 1 0.849 0.020 . 2 . . . . . 187 VAL HG2 . 51675 1 225 . 1 . 1 23 23 VAL C C 13 178.564 0.3 . 1 . . . . . 187 VAL C . 51675 1 226 . 1 . 1 23 23 VAL CA C 13 66.500 0.3 . 1 . . . . . 187 VAL CA . 51675 1 227 . 1 . 1 23 23 VAL CB C 13 30.934 0.3 . 1 . . . . . 187 VAL CB . 51675 1 228 . 1 . 1 23 23 VAL CG1 C 13 20.712 0.3 . 1 . . . . . 187 VAL CG1 . 51675 1 229 . 1 . 1 23 23 VAL CG2 C 13 22.287 0.3 . 1 . . . . . 187 VAL CG2 . 51675 1 230 . 1 . 1 23 23 VAL N N 15 116.657 0.3 . 1 . . . . . 187 VAL N . 51675 1 231 . 1 . 1 25 25 ALA HA H 1 3.847 0.020 . 1 . . . . . 189 ALA HA . 51675 1 232 . 1 . 1 25 25 ALA HB1 H 1 1.326 0.020 . 1 . . . . . 189 ALA HB . 51675 1 233 . 1 . 1 25 25 ALA HB2 H 1 1.326 0.020 . 1 . . . . . 189 ALA HB . 51675 1 234 . 1 . 1 25 25 ALA HB3 H 1 1.326 0.020 . 1 . . . . . 189 ALA HB . 51675 1 235 . 1 . 1 25 25 ALA C C 13 179.703 0.3 . 1 . . . . . 189 ALA C . 51675 1 236 . 1 . 1 25 25 ALA CA C 13 55.313 0.3 . 1 . . . . . 189 ALA CA . 51675 1 237 . 1 . 1 25 25 ALA CB C 13 17.609 0.3 . 1 . . . . . 189 ALA CB . 51675 1 238 . 1 . 1 26 26 ALA H H 1 7.773 0.020 . 1 . . . . . 190 ALA H . 51675 1 239 . 1 . 1 26 26 ALA HA H 1 4.176 0.020 . 1 . . . . . 190 ALA HA . 51675 1 240 . 1 . 1 26 26 ALA HB1 H 1 1.445 0.020 . 1 . . . . . 190 ALA HB . 51675 1 241 . 1 . 1 26 26 ALA HB2 H 1 1.445 0.020 . 1 . . . . . 190 ALA HB . 51675 1 242 . 1 . 1 26 26 ALA HB3 H 1 1.445 0.020 . 1 . . . . . 190 ALA HB . 51675 1 243 . 1 . 1 26 26 ALA C C 13 180.759 0.3 . 1 . . . . . 190 ALA C . 51675 1 244 . 1 . 1 26 26 ALA CA C 13 54.800 0.3 . 1 . . . . . 190 ALA CA . 51675 1 245 . 1 . 1 26 26 ALA CB C 13 17.909 0.3 . 1 . . . . . 190 ALA CB . 51675 1 246 . 1 . 1 26 26 ALA N N 15 121.373 0.3 . 1 . . . . . 190 ALA N . 51675 1 247 . 1 . 1 27 27 LYS H H 1 7.723 0.020 . 1 . . . . . 191 LYS H . 51675 1 248 . 1 . 1 27 27 LYS HA H 1 4.042 0.020 . 1 . . . . . 191 LYS HA . 51675 1 249 . 1 . 1 27 27 LYS HB2 H 1 1.387 0.020 . 1 . . . . . 191 LYS HB2 . 51675 1 250 . 1 . 1 27 27 LYS HB3 H 1 1.387 0.020 . 1 . . . . . 191 LYS HB3 . 51675 1 251 . 1 . 1 27 27 LYS C C 13 179.242 0.3 . 1 . . . . . 191 LYS C . 51675 1 252 . 1 . 1 27 27 LYS CA C 13 59.254 0.3 . 1 . . . . . 191 LYS CA . 51675 1 253 . 1 . 1 27 27 LYS CB C 13 32.645 0.3 . 1 . . . . . 191 LYS CB . 51675 1 254 . 1 . 1 27 27 LYS N N 15 120.977 0.3 . 1 . . . . . 191 LYS N . 51675 1 255 . 1 . 1 28 28 LEU H H 1 8.266 0.020 . 1 . . . . . 192 LEU H . 51675 1 256 . 1 . 1 28 28 LEU HA H 1 3.974 0.020 . 1 . . . . . 192 LEU HA . 51675 1 257 . 1 . 1 28 28 LEU HB2 H 1 1.596 0.020 . 2 . . . . . 192 LEU HB2 . 51675 1 258 . 1 . 1 28 28 LEU HB3 H 1 1.908 0.020 . 2 . . . . . 192 LEU HB3 . 51675 1 259 . 1 . 1 28 28 LEU HD11 H 1 0.444 0.020 . 2 . . . . . 192 LEU HD1 . 51675 1 260 . 1 . 1 28 28 LEU HD12 H 1 0.444 0.020 . 2 . . . . . 192 LEU HD1 . 51675 1 261 . 1 . 1 28 28 LEU HD13 H 1 0.444 0.020 . 2 . . . . . 192 LEU HD1 . 51675 1 262 . 1 . 1 28 28 LEU HD21 H 1 0.578 0.020 . 2 . . . . . 192 LEU HD2 . 51675 1 263 . 1 . 1 28 28 LEU HD22 H 1 0.578 0.020 . 2 . . . . . 192 LEU HD2 . 51675 1 264 . 1 . 1 28 28 LEU HD23 H 1 0.578 0.020 . 2 . . . . . 192 LEU HD2 . 51675 1 265 . 1 . 1 28 28 LEU C C 13 179.218 0.3 . 1 . . . . . 192 LEU C . 51675 1 266 . 1 . 1 28 28 LEU CA C 13 57.214 0.3 . 1 . . . . . 192 LEU CA . 51675 1 267 . 1 . 1 28 28 LEU CB C 13 40.567 0.3 . 1 . . . . . 192 LEU CB . 51675 1 268 . 1 . 1 28 28 LEU CG C 13 26.700 0.3 . 1 . . . . . 192 LEU CG . 51675 1 269 . 1 . 1 28 28 LEU CD1 C 13 23.994 0.3 . 1 . . . . . 192 LEU CD1 . 51675 1 270 . 1 . 1 28 28 LEU CD2 C 13 25.700 0.3 . 1 . . . . . 192 LEU CD2 . 51675 1 271 . 1 . 1 28 28 LEU N N 15 113.909 0.3 . 1 . . . . . 192 LEU N . 51675 1 272 . 1 . 1 29 29 GLU H H 1 8.231 0.020 . 1 . . . . . 193 GLU H . 51675 1 273 . 1 . 1 29 29 GLU HA H 1 3.685 0.020 . 1 . . . . . 193 GLU HA . 51675 1 274 . 1 . 1 29 29 GLU HB2 H 1 2.000 0.020 . 2 . . . . . 193 GLU HB2 . 51675 1 275 . 1 . 1 29 29 GLU HB3 H 1 2.112 0.020 . 2 . . . . . 193 GLU HB3 . 51675 1 276 . 1 . 1 29 29 GLU HG2 H 1 2.004 0.020 . 2 . . . . . 193 GLU HG2 . 51675 1 277 . 1 . 1 29 29 GLU HG3 H 1 2.222 0.020 . 2 . . . . . 193 GLU HG3 . 51675 1 278 . 1 . 1 29 29 GLU C C 13 180.175 0.3 . 1 . . . . . 193 GLU C . 51675 1 279 . 1 . 1 29 29 GLU CA C 13 59.747 0.3 . 1 . . . . . 193 GLU CA . 51675 1 280 . 1 . 1 29 29 GLU CB C 13 28.985 0.3 . 1 . . . . . 193 GLU CB . 51675 1 281 . 1 . 1 29 29 GLU CG C 13 36.250 0.3 . 1 . . . . . 193 GLU CG . 51675 1 282 . 1 . 1 29 29 GLU N N 15 121.701 0.3 . 1 . . . . . 193 GLU N . 51675 1 283 . 1 . 1 30 30 ALA H H 1 7.705 0.020 . 1 . . . . . 194 ALA H . 51675 1 284 . 1 . 1 30 30 ALA HA H 1 4.140 0.020 . 1 . . . . . 194 ALA HA . 51675 1 285 . 1 . 1 30 30 ALA HB1 H 1 1.466 0.020 . 1 . . . . . 194 ALA HB . 51675 1 286 . 1 . 1 30 30 ALA HB2 H 1 1.466 0.020 . 1 . . . . . 194 ALA HB . 51675 1 287 . 1 . 1 30 30 ALA HB3 H 1 1.466 0.020 . 1 . . . . . 194 ALA HB . 51675 1 288 . 1 . 1 30 30 ALA C C 13 178.768 0.3 . 1 . . . . . 194 ALA C . 51675 1 289 . 1 . 1 30 30 ALA CA C 13 54.310 0.3 . 1 . . . . . 194 ALA CA . 51675 1 290 . 1 . 1 30 30 ALA CB C 13 17.932 0.3 . 1 . . . . . 194 ALA CB . 51675 1 291 . 1 . 1 30 30 ALA N N 15 122.639 0.3 . 1 . . . . . 194 ALA N . 51675 1 292 . 1 . 1 31 31 MET H H 1 7.381 0.020 . 1 . . . . . 195 MET H . 51675 1 293 . 1 . 1 31 31 MET HA H 1 4.432 0.020 . 1 . . . . . 195 MET HA . 51675 1 294 . 1 . 1 31 31 MET HB2 H 1 2.183 0.020 . 2 . . . . . 195 MET HB2 . 51675 1 295 . 1 . 1 31 31 MET HB3 H 1 2.257 0.020 . 2 . . . . . 195 MET HB3 . 51675 1 296 . 1 . 1 31 31 MET HG2 H 1 2.646 0.020 . 2 . . . . . 195 MET HG2 . 51675 1 297 . 1 . 1 31 31 MET HG3 H 1 2.662 0.020 . 2 . . . . . 195 MET HG3 . 51675 1 298 . 1 . 1 31 31 MET C C 13 175.601 0.3 . 1 . . . . . 195 MET C . 51675 1 299 . 1 . 1 31 31 MET CA C 13 55.362 0.3 . 1 . . . . . 195 MET CA . 51675 1 300 . 1 . 1 31 31 MET CB C 13 33.761 0.3 . 1 . . . . . 195 MET CB . 51675 1 301 . 1 . 1 31 31 MET CG C 13 32.022 0.3 . 1 . . . . . 195 MET CG . 51675 1 302 . 1 . 1 31 31 MET N N 15 115.740 0.3 . 1 . . . . . 195 MET N . 51675 1 303 . 1 . 1 32 32 GLY H H 1 7.882 0.020 . 1 . . . . . 196 GLY H . 51675 1 304 . 1 . 1 32 32 GLY HA2 H 1 4.066 0.020 . 2 . . . . . 196 GLY HA2 . 51675 1 305 . 1 . 1 32 32 GLY HA3 H 1 3.607 0.020 . 2 . . . . . 196 GLY HA3 . 51675 1 306 . 1 . 1 32 32 GLY C C 13 173.700 0.3 . 1 . . . . . 196 GLY C . 51675 1 307 . 1 . 1 32 32 GLY CA C 13 45.249 0.3 . 1 . . . . . 196 GLY CA . 51675 1 308 . 1 . 1 32 32 GLY N N 15 108.117 0.3 . 1 . . . . . 196 GLY N . 51675 1 309 . 1 . 1 33 33 LEU H H 1 7.841 0.020 . 1 . . . . . 197 LEU H . 51675 1 310 . 1 . 1 33 33 LEU HA H 1 4.396 0.020 . 1 . . . . . 197 LEU HA . 51675 1 311 . 1 . 1 33 33 LEU HB2 H 1 1.302 0.020 . 2 . . . . . 197 LEU HB2 . 51675 1 312 . 1 . 1 33 33 LEU HB3 H 1 1.721 0.020 . 2 . . . . . 197 LEU HB3 . 51675 1 313 . 1 . 1 33 33 LEU HD11 H 1 0.619 0.020 . 2 . . . . . 197 LEU HD1 . 51675 1 314 . 1 . 1 33 33 LEU HD12 H 1 0.619 0.020 . 2 . . . . . 197 LEU HD1 . 51675 1 315 . 1 . 1 33 33 LEU HD13 H 1 0.619 0.020 . 2 . . . . . 197 LEU HD1 . 51675 1 316 . 1 . 1 33 33 LEU HD21 H 1 0.818 0.020 . 2 . . . . . 197 LEU HD2 . 51675 1 317 . 1 . 1 33 33 LEU HD22 H 1 0.818 0.020 . 2 . . . . . 197 LEU HD2 . 51675 1 318 . 1 . 1 33 33 LEU HD23 H 1 0.818 0.020 . 2 . . . . . 197 LEU HD2 . 51675 1 319 . 1 . 1 33 33 LEU C C 13 173.719 0.3 . 1 . . . . . 197 LEU C . 51675 1 320 . 1 . 1 33 33 LEU CA C 13 53.632 0.3 . 1 . . . . . 197 LEU CA . 51675 1 321 . 1 . 1 33 33 LEU CB C 13 41.314 0.3 . 1 . . . . . 197 LEU CB . 51675 1 322 . 1 . 1 33 33 LEU CD1 C 13 23.539 0.3 . 1 . . . . . 197 LEU CD1 . 51675 1 323 . 1 . 1 33 33 LEU CD2 C 13 25.996 0.3 . 1 . . . . . 197 LEU CD2 . 51675 1 324 . 1 . 1 33 33 LEU N N 15 121.738 0.3 . 1 . . . . . 197 LEU N . 51675 1 325 . 1 . 1 35 35 THR HA H 1 3.475 0.020 . 1 . . . . . 199 THR HA . 51675 1 326 . 1 . 1 35 35 THR HB H 1 3.957 0.020 . 1 . . . . . 199 THR HB . 51675 1 327 . 1 . 1 35 35 THR HG21 H 1 0.934 0.020 . 1 . . . . . 199 THR HG2 . 51675 1 328 . 1 . 1 35 35 THR HG22 H 1 0.934 0.020 . 1 . . . . . 199 THR HG2 . 51675 1 329 . 1 . 1 35 35 THR HG23 H 1 0.934 0.020 . 1 . . . . . 199 THR HG2 . 51675 1 330 . 1 . 1 35 35 THR C C 13 175.720 0.3 . 1 . . . . . 199 THR C . 51675 1 331 . 1 . 1 35 35 THR CA C 13 59.992 0.3 . 1 . . . . . 199 THR CA . 51675 1 332 . 1 . 1 35 35 THR CB C 13 69.917 0.3 . 1 . . . . . 199 THR CB . 51675 1 333 . 1 . 1 35 35 THR CG2 C 13 21.382 0.3 . 1 . . . . . 199 THR CG2 . 51675 1 334 . 1 . 1 36 36 CYS H H 1 8.575 0.020 . 1 . . . . . 200 CYS H . 51675 1 335 . 1 . 1 36 36 CYS C C 13 179.702 0.3 . 1 . . . . . 200 CYS C . 51675 1 336 . 1 . 1 36 36 CYS CA C 13 55.366 0.3 . 1 . . . . . 200 CYS CA . 51675 1 337 . 1 . 1 36 36 CYS CB C 13 34.282 0.3 . 1 . . . . . 200 CYS CB . 51675 1 338 . 1 . 1 36 36 CYS N N 15 124.199 0.3 . 1 . . . . . 200 CYS N . 51675 1 339 . 1 . 1 37 37 GLY HA2 H 1 3.851 0.020 . 1 . . . . . 201 GLY HA2 . 51675 1 340 . 1 . 1 37 37 GLY HA3 H 1 3.851 0.020 . 1 . . . . . 201 GLY HA3 . 51675 1 341 . 1 . 1 37 37 GLY CA C 13 45.000 0.3 . 1 . . . . . 201 GLY CA . 51675 1 342 . 1 . 1 40 40 GLN HA H 1 4.137 0.020 . 1 . . . . . 204 GLN HA . 51675 1 343 . 1 . 1 40 40 GLN HB2 H 1 1.831 0.020 . 1 . . . . . 204 GLN HB2 . 51675 1 344 . 1 . 1 40 40 GLN HB3 H 1 1.831 0.020 . 1 . . . . . 204 GLN HB3 . 51675 1 345 . 1 . 1 40 40 GLN C C 13 175.016 0.3 . 1 . . . . . 204 GLN C . 51675 1 346 . 1 . 1 40 40 GLN CA C 13 56.423 0.3 . 1 . . . . . 204 GLN CA . 51675 1 347 . 1 . 1 40 40 GLN CB C 13 29.924 0.3 . 1 . . . . . 204 GLN CB . 51675 1 348 . 1 . 1 41 41 LYS H H 1 7.756 0.020 . 1 . . . . . 205 LYS H . 51675 1 349 . 1 . 1 41 41 LYS HA H 1 4.204 0.020 . 1 . . . . . 205 LYS HA . 51675 1 350 . 1 . 1 41 41 LYS HB2 H 1 1.908 0.020 . 1 . . . . . 205 LYS HB2 . 51675 1 351 . 1 . 1 41 41 LYS HB3 H 1 1.908 0.020 . 1 . . . . . 205 LYS HB3 . 51675 1 352 . 1 . 1 41 41 LYS C C 13 176.540 0.3 . 1 . . . . . 205 LYS C . 51675 1 353 . 1 . 1 41 41 LYS CA C 13 58.887 0.3 . 1 . . . . . 205 LYS CA . 51675 1 354 . 1 . 1 41 41 LYS CB C 13 33.757 0.3 . 1 . . . . . 205 LYS CB . 51675 1 355 . 1 . 1 41 41 LYS N N 15 120.481 0.3 . 1 . . . . . 205 LYS N . 51675 1 356 . 1 . 1 42 42 CYS H H 1 7.599 0.020 . 1 . . . . . 206 CYS H . 51675 1 357 . 1 . 1 42 42 CYS HA H 1 4.000 0.020 . 1 . . . . . 206 CYS HA . 51675 1 358 . 1 . 1 42 42 CYS C C 13 174.424 0.3 . 1 . . . . . 206 CYS C . 51675 1 359 . 1 . 1 42 42 CYS CA C 13 58.428 0.3 . 1 . . . . . 206 CYS CA . 51675 1 360 . 1 . 1 42 42 CYS CB C 13 37.415 0.3 . 1 . . . . . 206 CYS CB . 51675 1 361 . 1 . 1 42 42 CYS N N 15 124.610 0.3 . 1 . . . . . 206 CYS N . 51675 1 362 . 1 . 1 44 44 LEU HA H 1 3.548 0.020 . 1 . . . . . 208 LEU HA . 51675 1 363 . 1 . 1 44 44 LEU HB2 H 1 1.194 0.020 . 1 . . . . . 208 LEU HB2 . 51675 1 364 . 1 . 1 44 44 LEU HB3 H 1 1.194 0.020 . 1 . . . . . 208 LEU HB3 . 51675 1 365 . 1 . 1 44 44 LEU C C 13 178.653 0.3 . 1 . . . . . 208 LEU C . 51675 1 366 . 1 . 1 44 44 LEU CA C 13 57.490 0.3 . 1 . . . . . 208 LEU CA . 51675 1 367 . 1 . 1 44 44 LEU CB C 13 41.577 0.3 . 1 . . . . . 208 LEU CB . 51675 1 368 . 1 . 1 45 45 VAL H H 1 7.964 0.020 . 1 . . . . . 209 VAL H . 51675 1 369 . 1 . 1 45 45 VAL CA C 13 61.238 0.3 . 1 . . . . . 209 VAL CA . 51675 1 370 . 1 . 1 45 45 VAL CB C 13 30.156 0.3 . 1 . . . . . 209 VAL CB . 51675 1 371 . 1 . 1 45 45 VAL N N 15 120.722 0.3 . 1 . . . . . 209 VAL N . 51675 1 372 . 1 . 1 47 47 LEU HA H 1 4.108 0.020 . 1 . . . . . 211 LEU HA . 51675 1 373 . 1 . 1 47 47 LEU C C 13 179.587 0.3 . 1 . . . . . 211 LEU C . 51675 1 374 . 1 . 1 47 47 LEU CA C 13 57.984 0.3 . 1 . . . . . 211 LEU CA . 51675 1 375 . 1 . 1 47 47 LEU CB C 13 41.600 0.3 . 1 . . . . . 211 LEU CB . 51675 1 376 . 1 . 1 48 48 LEU H H 1 8.395 0.020 . 1 . . . . . 212 LEU H . 51675 1 377 . 1 . 1 48 48 LEU HA H 1 4.186 0.020 . 1 . . . . . 212 LEU HA . 51675 1 378 . 1 . 1 48 48 LEU HB2 H 1 0.873 0.020 . 2 . . . . . 212 LEU HB2 . 51675 1 379 . 1 . 1 48 48 LEU HB3 H 1 1.725 0.020 . 2 . . . . . 212 LEU HB3 . 51675 1 380 . 1 . 1 48 48 LEU HD11 H 1 0.627 0.020 . 2 . . . . . 212 LEU HD1 . 51675 1 381 . 1 . 1 48 48 LEU HD12 H 1 0.627 0.020 . 2 . . . . . 212 LEU HD1 . 51675 1 382 . 1 . 1 48 48 LEU HD13 H 1 0.627 0.020 . 2 . . . . . 212 LEU HD1 . 51675 1 383 . 1 . 1 48 48 LEU HD21 H 1 0.619 0.020 . 2 . . . . . 212 LEU HD2 . 51675 1 384 . 1 . 1 48 48 LEU HD22 H 1 0.619 0.020 . 2 . . . . . 212 LEU HD2 . 51675 1 385 . 1 . 1 48 48 LEU HD23 H 1 0.619 0.020 . 2 . . . . . 212 LEU HD2 . 51675 1 386 . 1 . 1 48 48 LEU C C 13 180.626 0.3 . 1 . . . . . 212 LEU C . 51675 1 387 . 1 . 1 48 48 LEU CA C 13 57.175 0.3 . 1 . . . . . 212 LEU CA . 51675 1 388 . 1 . 1 48 48 LEU CB C 13 41.445 0.3 . 1 . . . . . 212 LEU CB . 51675 1 389 . 1 . 1 48 48 LEU CD1 C 13 22.859 0.3 . 1 . . . . . 212 LEU CD1 . 51675 1 390 . 1 . 1 48 48 LEU CD2 C 13 25.374 0.3 . 1 . . . . . 212 LEU CD2 . 51675 1 391 . 1 . 1 48 48 LEU N N 15 120.265 0.3 . 1 . . . . . 212 LEU N . 51675 1 392 . 1 . 1 49 49 LYS H H 1 7.869 0.020 . 1 . . . . . 213 LYS H . 51675 1 393 . 1 . 1 49 49 LYS HA H 1 3.904 0.020 . 1 . . . . . 213 LYS HA . 51675 1 394 . 1 . 1 49 49 LYS HB2 H 1 1.811 0.020 . 2 . . . . . 213 LYS HB2 . 51675 1 395 . 1 . 1 49 49 LYS HB3 H 1 1.831 0.020 . 2 . . . . . 213 LYS HB3 . 51675 1 396 . 1 . 1 49 49 LYS HG2 H 1 1.426 0.020 . 2 . . . . . 213 LYS HG2 . 51675 1 397 . 1 . 1 49 49 LYS HG3 H 1 1.509 0.020 . 2 . . . . . 213 LYS HG3 . 51675 1 398 . 1 . 1 49 49 LYS HD2 H 1 1.427 0.020 . 2 . . . . . 213 LYS HD2 . 51675 1 399 . 1 . 1 49 49 LYS HD3 H 1 1.631 0.020 . 2 . . . . . 213 LYS HD3 . 51675 1 400 . 1 . 1 49 49 LYS HE2 H 1 2.805 0.020 . 1 . . . . . 213 LYS HE2 . 51675 1 401 . 1 . 1 49 49 LYS HE3 H 1 2.805 0.020 . 1 . . . . . 213 LYS HE3 . 51675 1 402 . 1 . 1 49 49 LYS C C 13 178.419 0.3 . 1 . . . . . 213 LYS C . 51675 1 403 . 1 . 1 49 49 LYS CA C 13 59.187 0.3 . 1 . . . . . 213 LYS CA . 51675 1 404 . 1 . 1 49 49 LYS CB C 13 32.312 0.3 . 1 . . . . . 213 LYS CB . 51675 1 405 . 1 . 1 49 49 LYS CG C 13 24.965 0.3 . 1 . . . . . 213 LYS CG . 51675 1 406 . 1 . 1 49 49 LYS CD C 13 29.198 0.3 . 1 . . . . . 213 LYS CD . 51675 1 407 . 1 . 1 49 49 LYS CE C 13 41.812 0.3 . 1 . . . . . 213 LYS CE . 51675 1 408 . 1 . 1 49 49 LYS N N 15 120.875 0.3 . 1 . . . . . 213 LYS N . 51675 1 409 . 1 . 1 50 50 ARG H H 1 7.735 0.020 . 1 . . . . . 214 ARG H . 51675 1 410 . 1 . 1 50 50 ARG C C 13 171.850 0.3 . 1 . . . . . 214 ARG C . 51675 1 411 . 1 . 1 50 50 ARG CA C 13 57.221 0.3 . 1 . . . . . 214 ARG CA . 51675 1 412 . 1 . 1 50 50 ARG CB C 13 30.472 0.3 . 1 . . . . . 214 ARG CB . 51675 1 413 . 1 . 1 50 50 ARG N N 15 115.613 0.3 . 1 . . . . . 214 ARG N . 51675 1 414 . 1 . 1 51 51 PHE HA H 1 4.820 0.020 . 1 . . . . . 215 PHE HA . 51675 1 415 . 1 . 1 51 51 PHE HB2 H 1 2.716 0.020 . 2 . . . . . 215 PHE HB2 . 51675 1 416 . 1 . 1 51 51 PHE HB3 H 1 3.439 0.020 . 2 . . . . . 215 PHE HB3 . 51675 1 417 . 1 . 1 51 51 PHE CA C 13 57.555 0.3 . 1 . . . . . 215 PHE CA . 51675 1 418 . 1 . 1 51 51 PHE CB C 13 40.723 0.3 . 1 . . . . . 215 PHE CB . 51675 1 419 . 1 . 1 52 52 GLY H H 1 8.077 0.020 . 1 . . . . . 216 GLY H . 51675 1 420 . 1 . 1 52 52 GLY HA2 H 1 3.906 0.020 . 2 . . . . . 216 GLY HA2 . 51675 1 421 . 1 . 1 52 52 GLY HA3 H 1 4.072 0.020 . 2 . . . . . 216 GLY HA3 . 51675 1 422 . 1 . 1 52 52 GLY CA C 13 45.884 0.3 . 1 . . . . . 216 GLY CA . 51675 1 423 . 1 . 1 52 52 GLY N N 15 112.802 0.3 . 1 . . . . . 216 GLY N . 51675 1 424 . 1 . 1 53 53 LYS HA H 1 4.011 0.020 . 1 . . . . . 217 LYS HA . 51675 1 425 . 1 . 1 53 53 LYS C C 13 178.648 0.3 . 1 . . . . . 217 LYS C . 51675 1 426 . 1 . 1 53 53 LYS CA C 13 59.547 0.3 . 1 . . . . . 217 LYS CA . 51675 1 427 . 1 . 1 53 53 LYS CB C 13 31.645 0.3 . 1 . . . . . 217 LYS CB . 51675 1 428 . 1 . 1 54 54 PHE H H 1 8.223 0.020 . 1 . . . . . 218 PHE H . 51675 1 429 . 1 . 1 54 54 PHE HA H 1 4.290 0.020 . 1 . . . . . 218 PHE HA . 51675 1 430 . 1 . 1 54 54 PHE HB2 H 1 2.989 0.020 . 2 . . . . . 218 PHE HB2 . 51675 1 431 . 1 . 1 54 54 PHE HB3 H 1 2.969 0.020 . 2 . . . . . 218 PHE HB3 . 51675 1 432 . 1 . 1 54 54 PHE C C 13 176.658 0.3 . 1 . . . . . 218 PHE C . 51675 1 433 . 1 . 1 54 54 PHE CA C 13 60.071 0.3 . 1 . . . . . 218 PHE CA . 51675 1 434 . 1 . 1 54 54 PHE CB C 13 38.898 0.3 . 1 . . . . . 218 PHE CB . 51675 1 435 . 1 . 1 54 54 PHE N N 15 119.269 0.3 . 1 . . . . . 218 PHE N . 51675 1 436 . 1 . 1 55 55 GLY H H 1 8.005 0.020 . 1 . . . . . 219 GLY H . 51675 1 437 . 1 . 1 55 55 GLY HA2 H 1 3.355 0.020 . 2 . . . . . 219 GLY HA2 . 51675 1 438 . 1 . 1 55 55 GLY HA3 H 1 3.473 0.020 . 2 . . . . . 219 GLY HA3 . 51675 1 439 . 1 . 1 55 55 GLY C C 13 173.843 0.3 . 1 . . . . . 219 GLY C . 51675 1 440 . 1 . 1 55 55 GLY CA C 13 47.182 0.3 . 1 . . . . . 219 GLY CA . 51675 1 441 . 1 . 1 55 55 GLY N N 15 106.613 0.3 . 1 . . . . . 219 GLY N . 51675 1 442 . 1 . 1 56 56 ARG H H 1 7.162 0.020 . 1 . . . . . 220 ARG H . 51675 1 443 . 1 . 1 56 56 ARG HA H 1 3.850 0.020 . 1 . . . . . 220 ARG HA . 51675 1 444 . 1 . 1 56 56 ARG HB2 H 1 1.733 0.020 . 1 . . . . . 220 ARG HB2 . 51675 1 445 . 1 . 1 56 56 ARG HG2 H 1 1.438 0.020 . 1 . . . . . 220 ARG HG2 . 51675 1 446 . 1 . 1 56 56 ARG HD2 H 1 2.934 0.020 . 2 . . . . . 220 ARG HD2 . 51675 1 447 . 1 . 1 56 56 ARG HD3 H 1 3.088 0.020 . 2 . . . . . 220 ARG HD3 . 51675 1 448 . 1 . 1 56 56 ARG C C 13 177.362 0.3 . 1 . . . . . 220 ARG C . 51675 1 449 . 1 . 1 56 56 ARG CA C 13 58.994 0.3 . 1 . . . . . 220 ARG CA . 51675 1 450 . 1 . 1 56 56 ARG CB C 13 29.381 0.3 . 1 . . . . . 220 ARG CB . 51675 1 451 . 1 . 1 56 56 ARG CG C 13 27.055 0.3 . 1 . . . . . 220 ARG CG . 51675 1 452 . 1 . 1 56 56 ARG CD C 13 42.715 0.3 . 1 . . . . . 220 ARG CD . 51675 1 453 . 1 . 1 56 56 ARG N N 15 120.578 0.3 . 1 . . . . . 220 ARG N . 51675 1 454 . 1 . 1 57 57 ILE H H 1 7.263 0.020 . 1 . . . . . 221 ILE H . 51675 1 455 . 1 . 1 57 57 ILE HA H 1 3.663 0.020 . 1 . . . . . 221 ILE HA . 51675 1 456 . 1 . 1 57 57 ILE HB H 1 1.711 0.020 . 1 . . . . . 221 ILE HB . 51675 1 457 . 1 . 1 57 57 ILE HG12 H 1 1.143 0.020 . 2 . . . . . 221 ILE HG12 . 51675 1 458 . 1 . 1 57 57 ILE HG13 H 1 1.522 0.020 . 2 . . . . . 221 ILE HG13 . 51675 1 459 . 1 . 1 57 57 ILE HG21 H 1 0.714 0.020 . 1 . . . . . 221 ILE HG2 . 51675 1 460 . 1 . 1 57 57 ILE HG22 H 1 0.714 0.020 . 1 . . . . . 221 ILE HG2 . 51675 1 461 . 1 . 1 57 57 ILE HG23 H 1 0.714 0.020 . 1 . . . . . 221 ILE HG2 . 51675 1 462 . 1 . 1 57 57 ILE HD11 H 1 0.796 0.020 . 1 . . . . . 221 ILE HD1 . 51675 1 463 . 1 . 1 57 57 ILE HD12 H 1 0.796 0.020 . 1 . . . . . 221 ILE HD1 . 51675 1 464 . 1 . 1 57 57 ILE HD13 H 1 0.796 0.020 . 1 . . . . . 221 ILE HD1 . 51675 1 465 . 1 . 1 57 57 ILE C C 13 178.180 0.3 . 1 . . . . . 221 ILE C . 51675 1 466 . 1 . 1 57 57 ILE CA C 13 64.081 0.3 . 1 . . . . . 221 ILE CA . 51675 1 467 . 1 . 1 57 57 ILE CB C 13 37.108 0.3 . 1 . . . . . 221 ILE CB . 51675 1 468 . 1 . 1 57 57 ILE CG1 C 13 28.501 0.3 . 1 . . . . . 221 ILE CG1 . 51675 1 469 . 1 . 1 57 57 ILE CG2 C 13 16.813 0.3 . 1 . . . . . 221 ILE CG2 . 51675 1 470 . 1 . 1 57 57 ILE CD1 C 13 12.455 0.3 . 1 . . . . . 221 ILE CD1 . 51675 1 471 . 1 . 1 57 57 ILE N N 15 120.256 0.3 . 1 . . . . . 221 ILE N . 51675 1 472 . 1 . 1 58 58 LEU H H 1 7.758 0.020 . 1 . . . . . 222 LEU H . 51675 1 473 . 1 . 1 58 58 LEU HA H 1 3.541 0.020 . 1 . . . . . 222 LEU HA . 51675 1 474 . 1 . 1 58 58 LEU HB2 H 1 1.195 0.020 . 2 . . . . . 222 LEU HB2 . 51675 1 475 . 1 . 1 58 58 LEU HB3 H 1 1.226 0.020 . 2 . . . . . 222 LEU HB3 . 51675 1 476 . 1 . 1 58 58 LEU HG H 1 0.585 0.020 . 1 . . . . . 222 LEU HG . 51675 1 477 . 1 . 1 58 58 LEU HD11 H 1 0.364 0.020 . 2 . . . . . 222 LEU HD1 . 51675 1 478 . 1 . 1 58 58 LEU HD12 H 1 0.364 0.020 . 2 . . . . . 222 LEU HD1 . 51675 1 479 . 1 . 1 58 58 LEU HD13 H 1 0.364 0.020 . 2 . . . . . 222 LEU HD1 . 51675 1 480 . 1 . 1 58 58 LEU HD21 H 1 0.444 0.020 . 2 . . . . . 222 LEU HD2 . 51675 1 481 . 1 . 1 58 58 LEU HD22 H 1 0.444 0.020 . 2 . . . . . 222 LEU HD2 . 51675 1 482 . 1 . 1 58 58 LEU HD23 H 1 0.444 0.020 . 2 . . . . . 222 LEU HD2 . 51675 1 483 . 1 . 1 58 58 LEU C C 13 178.691 0.3 . 1 . . . . . 222 LEU C . 51675 1 484 . 1 . 1 58 58 LEU CA C 13 57.594 0.3 . 1 . . . . . 222 LEU CA . 51675 1 485 . 1 . 1 58 58 LEU CB C 13 41.812 0.3 . 1 . . . . . 222 LEU CB . 51675 1 486 . 1 . 1 58 58 LEU CD1 C 13 24.660 0.3 . 1 . . . . . 222 LEU CD1 . 51675 1 487 . 1 . 1 58 58 LEU CD2 C 13 24.729 0.3 . 1 . . . . . 222 LEU CD2 . 51675 1 488 . 1 . 1 58 58 LEU N N 15 119.722 0.3 . 1 . . . . . 222 LEU N . 51675 1 489 . 1 . 1 62 62 SER C C 13 169.621 0.3 . 1 . . . . . 226 SER C . 51675 1 490 . 1 . 1 62 62 SER CA C 13 57.600 0.3 . 1 . . . . . 226 SER CA . 51675 1 491 . 1 . 1 62 62 SER CB C 13 68.587 0.3 . 1 . . . . . 226 SER CB . 51675 1 492 . 1 . 1 63 63 GLN H H 1 8.589 0.020 . 1 . . . . . 227 GLN H . 51675 1 493 . 1 . 1 63 63 GLN C C 13 176.075 0.3 . 1 . . . . . 227 GLN C . 51675 1 494 . 1 . 1 63 63 GLN CA C 13 57.950 0.3 . 1 . . . . . 227 GLN CA . 51675 1 495 . 1 . 1 63 63 GLN CB C 13 29.487 0.3 . 1 . . . . . 227 GLN CB . 51675 1 496 . 1 . 1 63 63 GLN N N 15 118.478 0.3 . 1 . . . . . 227 GLN N . 51675 1 497 . 1 . 1 64 64 GLY H H 1 7.572 0.020 . 1 . . . . . 228 GLY H . 51675 1 498 . 1 . 1 64 64 GLY HA2 H 1 3.671 0.020 . 1 . . . . . 228 GLY HA2 . 51675 1 499 . 1 . 1 64 64 GLY HA3 H 1 3.671 0.020 . 1 . . . . . 228 GLY HA3 . 51675 1 500 . 1 . 1 64 64 GLY C C 13 173.838 0.3 . 1 . . . . . 228 GLY C . 51675 1 501 . 1 . 1 64 64 GLY CA C 13 45.334 0.3 . 1 . . . . . 228 GLY CA . 51675 1 502 . 1 . 1 64 64 GLY N N 15 108.094 0.3 . 1 . . . . . 228 GLY N . 51675 1 503 . 1 . 1 65 65 ILE H H 1 7.569 0.020 . 1 . . . . . 229 ILE H . 51675 1 504 . 1 . 1 65 65 ILE HA H 1 3.933 0.020 . 1 . . . . . 229 ILE HA . 51675 1 505 . 1 . 1 65 65 ILE HB H 1 1.600 0.020 . 1 . . . . . 229 ILE HB . 51675 1 506 . 1 . 1 65 65 ILE HG12 H 1 0.918 0.020 . 2 . . . . . 229 ILE HG12 . 51675 1 507 . 1 . 1 65 65 ILE HG13 H 1 1.235 0.020 . 2 . . . . . 229 ILE HG13 . 51675 1 508 . 1 . 1 65 65 ILE HG21 H 1 0.725 0.020 . 1 . . . . . 229 ILE HG2 . 51675 1 509 . 1 . 1 65 65 ILE HG22 H 1 0.725 0.020 . 1 . . . . . 229 ILE HG2 . 51675 1 510 . 1 . 1 65 65 ILE HG23 H 1 0.725 0.020 . 1 . . . . . 229 ILE HG2 . 51675 1 511 . 1 . 1 65 65 ILE HD11 H 1 0.662 0.020 . 1 . . . . . 229 ILE HD1 . 51675 1 512 . 1 . 1 65 65 ILE HD12 H 1 0.662 0.020 . 1 . . . . . 229 ILE HD1 . 51675 1 513 . 1 . 1 65 65 ILE HD13 H 1 0.662 0.020 . 1 . . . . . 229 ILE HD1 . 51675 1 514 . 1 . 1 65 65 ILE C C 13 175.247 0.3 . 1 . . . . . 229 ILE C . 51675 1 515 . 1 . 1 65 65 ILE CA C 13 61.038 0.3 . 1 . . . . . 229 ILE CA . 51675 1 516 . 1 . 1 65 65 ILE CB C 13 38.430 0.3 . 1 . . . . . 229 ILE CB . 51675 1 517 . 1 . 1 65 65 ILE CG1 C 13 27.193 0.3 . 1 . . . . . 229 ILE CG1 . 51675 1 518 . 1 . 1 65 65 ILE CG2 C 13 17.030 0.3 . 1 . . . . . 229 ILE CG2 . 51675 1 519 . 1 . 1 65 65 ILE CD1 C 13 13.084 0.3 . 1 . . . . . 229 ILE CD1 . 51675 1 520 . 1 . 1 65 65 ILE N N 15 120.253 0.3 . 1 . . . . . 229 ILE N . 51675 1 521 . 1 . 1 66 66 ASP H H 1 8.324 0.020 . 1 . . . . . 230 ASP H . 51675 1 522 . 1 . 1 66 66 ASP HA H 1 4.484 0.020 . 1 . . . . . 230 ASP HA . 51675 1 523 . 1 . 1 66 66 ASP HB2 H 1 2.456 0.020 . 2 . . . . . 230 ASP HB2 . 51675 1 524 . 1 . 1 66 66 ASP HB3 H 1 2.601 0.020 . 2 . . . . . 230 ASP HB3 . 51675 1 525 . 1 . 1 66 66 ASP C C 13 175.956 0.3 . 1 . . . . . 230 ASP C . 51675 1 526 . 1 . 1 66 66 ASP CA C 13 53.649 0.3 . 1 . . . . . 230 ASP CA . 51675 1 527 . 1 . 1 66 66 ASP CB C 13 41.612 0.3 . 1 . . . . . 230 ASP CB . 51675 1 528 . 1 . 1 66 66 ASP N N 15 125.975 0.3 . 1 . . . . . 230 ASP N . 51675 1 529 . 1 . 1 67 67 GLU H H 1 8.360 0.020 . 1 . . . . . 231 GLU H . 51675 1 530 . 1 . 1 67 67 GLU HA H 1 4.078 0.020 . 1 . . . . . 231 GLU HA . 51675 1 531 . 1 . 1 67 67 GLU HB2 H 1 1.908 0.020 . 2 . . . . . 231 GLU HB2 . 51675 1 532 . 1 . 1 67 67 GLU HB3 H 1 1.934 0.020 . 2 . . . . . 231 GLU HB3 . 51675 1 533 . 1 . 1 67 67 GLU HG2 H 1 2.126 0.020 . 2 . . . . . 231 GLU HG2 . 51675 1 534 . 1 . 1 67 67 GLU HG3 H 1 2.185 0.020 . 2 . . . . . 231 GLU HG3 . 51675 1 535 . 1 . 1 67 67 GLU C C 13 176.538 0.3 . 1 . . . . . 231 GLU C . 51675 1 536 . 1 . 1 67 67 GLU CA C 13 56.936 0.3 . 1 . . . . . 231 GLU CA . 51675 1 537 . 1 . 1 67 67 GLU CB C 13 29.879 0.3 . 1 . . . . . 231 GLU CB . 51675 1 538 . 1 . 1 67 67 GLU CG C 13 36.112 0.3 . 1 . . . . . 231 GLU CG . 51675 1 539 . 1 . 1 67 67 GLU N N 15 122.951 0.3 . 1 . . . . . 231 GLU N . 51675 1 540 . 1 . 1 68 68 ARG H H 1 8.224 0.020 . 1 . . . . . 232 ARG H . 51675 1 541 . 1 . 1 68 68 ARG HA H 1 4.153 0.020 . 1 . . . . . 232 ARG HA . 51675 1 542 . 1 . 1 68 68 ARG HB2 H 1 1.695 0.020 . 2 . . . . . 232 ARG HB2 . 51675 1 543 . 1 . 1 68 68 ARG HB3 H 1 1.744 0.020 . 2 . . . . . 232 ARG HB3 . 51675 1 544 . 1 . 1 68 68 ARG C C 13 176.191 0.3 . 1 . . . . . 232 ARG C . 51675 1 545 . 1 . 1 68 68 ARG CA C 13 56.340 0.3 . 1 . . . . . 232 ARG CA . 51675 1 546 . 1 . 1 68 68 ARG CB C 13 30.338 0.3 . 1 . . . . . 232 ARG CB . 51675 1 547 . 1 . 1 68 68 ARG N N 15 121.318 0.3 . 1 . . . . . 232 ARG N . 51675 1 548 . 1 . 1 69 69 ASP H H 1 8.153 0.020 . 1 . . . . . 233 ASP H . 51675 1 549 . 1 . 1 69 69 ASP HA H 1 4.527 0.020 . 1 . . . . . 233 ASP HA . 51675 1 550 . 1 . 1 69 69 ASP HB2 H 1 2.622 0.020 . 2 . . . . . 233 ASP HB2 . 51675 1 551 . 1 . 1 69 69 ASP HB3 H 1 2.622 0.020 . 2 . . . . . 233 ASP HB3 . 51675 1 552 . 1 . 1 69 69 ASP C C 13 176.650 0.3 . 1 . . . . . 233 ASP C . 51675 1 553 . 1 . 1 69 69 ASP CA C 13 54.109 0.3 . 1 . . . . . 233 ASP CA . 51675 1 554 . 1 . 1 69 69 ASP CB C 13 41.030 0.3 . 1 . . . . . 233 ASP CB . 51675 1 555 . 1 . 1 69 69 ASP N N 15 121.333 0.3 . 1 . . . . . 233 ASP N . 51675 1 556 . 1 . 1 70 70 VAL H H 1 7.879 0.020 . 1 . . . . . 234 VAL H . 51675 1 557 . 1 . 1 70 70 VAL HA H 1 3.940 0.020 . 1 . . . . . 234 VAL HA . 51675 1 558 . 1 . 1 70 70 VAL HB H 1 2.029 0.020 . 1 . . . . . 234 VAL HB . 51675 1 559 . 1 . 1 70 70 VAL HG11 H 1 0.820 0.020 . 2 . . . . . 234 VAL HG1 . 51675 1 560 . 1 . 1 70 70 VAL HG12 H 1 0.820 0.020 . 2 . . . . . 234 VAL HG1 . 51675 1 561 . 1 . 1 70 70 VAL HG13 H 1 0.820 0.020 . 2 . . . . . 234 VAL HG1 . 51675 1 562 . 1 . 1 70 70 VAL HG21 H 1 0.808 0.020 . 2 . . . . . 234 VAL HG2 . 51675 1 563 . 1 . 1 70 70 VAL HG22 H 1 0.808 0.020 . 2 . . . . . 234 VAL HG2 . 51675 1 564 . 1 . 1 70 70 VAL HG23 H 1 0.808 0.020 . 2 . . . . . 234 VAL HG2 . 51675 1 565 . 1 . 1 70 70 VAL C C 13 176.189 0.3 . 1 . . . . . 234 VAL C . 51675 1 566 . 1 . 1 70 70 VAL CA C 13 62.843 0.3 . 1 . . . . . 234 VAL CA . 51675 1 567 . 1 . 1 70 70 VAL CB C 13 32.093 0.3 . 1 . . . . . 234 VAL CB . 51675 1 568 . 1 . 1 70 70 VAL CG1 C 13 20.133 0.3 . 1 . . . . . 234 VAL CG1 . 51675 1 569 . 1 . 1 70 70 VAL CG2 C 13 20.974 0.3 . 1 . . . . . 234 VAL CG2 . 51675 1 570 . 1 . 1 70 70 VAL N N 15 120.484 0.3 . 1 . . . . . 234 VAL N . 51675 1 571 . 1 . 1 71 71 ASN H H 1 8.312 0.020 . 1 . . . . . 235 ASN H . 51675 1 572 . 1 . 1 71 71 ASN HA H 1 4.633 0.020 . 1 . . . . . 235 ASN HA . 51675 1 573 . 1 . 1 71 71 ASN HB2 H 1 2.685 0.020 . 2 . . . . . 235 ASN HB2 . 51675 1 574 . 1 . 1 71 71 ASN HB3 H 1 2.765 0.020 . 2 . . . . . 235 ASN HB3 . 51675 1 575 . 1 . 1 71 71 ASN C C 13 175.602 0.3 . 1 . . . . . 235 ASN C . 51675 1 576 . 1 . 1 71 71 ASN CA C 13 53.625 0.3 . 1 . . . . . 235 ASN CA . 51675 1 577 . 1 . 1 71 71 ASN CB C 13 38.659 0.3 . 1 . . . . . 235 ASN CB . 51675 1 578 . 1 . 1 71 71 ASN N N 15 121.089 0.3 . 1 . . . . . 235 ASN N . 51675 1 579 . 1 . 1 72 72 SER H H 1 8.001 0.020 . 1 . . . . . 236 SER H . 51675 1 580 . 1 . 1 72 72 SER HA H 1 4.227 0.020 . 1 . . . . . 236 SER HA . 51675 1 581 . 1 . 1 72 72 SER HB2 H 1 4.224 0.020 . 2 . . . . . 236 SER HB2 . 51675 1 582 . 1 . 1 72 72 SER HB3 H 1 4.224 0.020 . 2 . . . . . 236 SER HB3 . 51675 1 583 . 1 . 1 72 72 SER C C 13 175.601 0.3 . 1 . . . . . 236 SER C . 51675 1 584 . 1 . 1 72 72 SER CA C 13 59.121 0.3 . 1 . . . . . 236 SER CA . 51675 1 585 . 1 . 1 72 72 SER CB C 13 63.377 0.3 . 1 . . . . . 236 SER CB . 51675 1 586 . 1 . 1 72 72 SER N N 15 116.617 0.3 . 1 . . . . . 236 SER N . 51675 1 587 . 1 . 1 73 73 GLU H H 1 8.259 0.020 . 1 . . . . . 237 GLU H . 51675 1 588 . 1 . 1 73 73 GLU HA H 1 4.121 0.020 . 1 . . . . . 237 GLU HA . 51675 1 589 . 1 . 1 73 73 GLU HB2 H 1 1.966 0.020 . 2 . . . . . 237 GLU HB2 . 51675 1 590 . 1 . 1 73 73 GLU HB3 H 1 1.966 0.020 . 2 . . . . . 237 GLU HB3 . 51675 1 591 . 1 . 1 73 73 GLU HG2 H 1 2.084 0.020 . 2 . . . . . 237 GLU HG2 . 51675 1 592 . 1 . 1 73 73 GLU HG3 H 1 2.123 0.020 . 2 . . . . . 237 GLU HG3 . 51675 1 593 . 1 . 1 73 73 GLU C C 13 176.660 0.3 . 1 . . . . . 237 GLU C . 51675 1 594 . 1 . 1 73 73 GLU CA C 13 56.997 0.3 . 1 . . . . . 237 GLU CA . 51675 1 595 . 1 . 1 73 73 GLU CB C 13 29.589 0.3 . 1 . . . . . 237 GLU CB . 51675 1 596 . 1 . 1 73 73 GLU CG C 13 36.063 0.3 . 1 . . . . . 237 GLU CG . 51675 1 597 . 1 . 1 73 73 GLU N N 15 122.906 0.3 . 1 . . . . . 237 GLU N . 51675 1 598 . 1 . 1 74 74 ARG H H 1 7.990 0.020 . 1 . . . . . 238 ARG H . 51675 1 599 . 1 . 1 74 74 ARG HA H 1 4.156 0.020 . 1 . . . . . 238 ARG HA . 51675 1 600 . 1 . 1 74 74 ARG HB2 H 1 1.675 0.020 . 2 . . . . . 238 ARG HB2 . 51675 1 601 . 1 . 1 74 74 ARG HB3 H 1 1.715 0.020 . 2 . . . . . 238 ARG HB3 . 51675 1 602 . 1 . 1 74 74 ARG HG2 H 1 1.533 0.020 . 1 . . . . . 238 ARG HG2 . 51675 1 603 . 1 . 1 74 74 ARG HD2 H 1 3.085 0.020 . 1 . . . . . 238 ARG HD2 . 51675 1 604 . 1 . 1 74 74 ARG HD3 H 1 3.085 0.020 . 1 . . . . . 238 ARG HD3 . 51675 1 605 . 1 . 1 74 74 ARG C C 13 176.186 0.3 . 1 . . . . . 238 ARG C . 51675 1 606 . 1 . 1 74 74 ARG CA C 13 56.310 0.3 . 1 . . . . . 238 ARG CA . 51675 1 607 . 1 . 1 74 74 ARG CB C 13 30.285 0.3 . 1 . . . . . 238 ARG CB . 51675 1 608 . 1 . 1 74 74 ARG CG C 13 26.840 0.3 . 1 . . . . . 238 ARG CG . 51675 1 609 . 1 . 1 74 74 ARG CD C 13 43.166 0.3 . 1 . . . . . 238 ARG CD . 51675 1 610 . 1 . 1 74 74 ARG N N 15 120.993 0.3 . 1 . . . . . 238 ARG N . 51675 1 611 . 1 . 1 75 75 LEU H H 1 7.899 0.020 . 1 . . . . . 239 LEU H . 51675 1 612 . 1 . 1 75 75 LEU HA H 1 4.219 0.020 . 1 . . . . . 239 LEU HA . 51675 1 613 . 1 . 1 75 75 LEU HB2 H 1 1.483 0.020 . 2 . . . . . 239 LEU HB2 . 51675 1 614 . 1 . 1 75 75 LEU HB3 H 1 1.557 0.020 . 2 . . . . . 239 LEU HB3 . 51675 1 615 . 1 . 1 75 75 LEU HG H 1 1.194 0.020 . 1 . . . . . 239 LEU HG . 51675 1 616 . 1 . 1 75 75 LEU HD11 H 1 0.813 0.020 . 2 . . . . . 239 LEU HD1 . 51675 1 617 . 1 . 1 75 75 LEU HD12 H 1 0.813 0.020 . 2 . . . . . 239 LEU HD1 . 51675 1 618 . 1 . 1 75 75 LEU HD13 H 1 0.813 0.020 . 2 . . . . . 239 LEU HD1 . 51675 1 619 . 1 . 1 75 75 LEU HD21 H 1 0.752 0.020 . 2 . . . . . 239 LEU HD2 . 51675 1 620 . 1 . 1 75 75 LEU HD22 H 1 0.752 0.020 . 2 . . . . . 239 LEU HD2 . 51675 1 621 . 1 . 1 75 75 LEU HD23 H 1 0.752 0.020 . 2 . . . . . 239 LEU HD2 . 51675 1 622 . 1 . 1 75 75 LEU C C 13 176.922 0.3 . 1 . . . . . 239 LEU C . 51675 1 623 . 1 . 1 75 75 LEU CA C 13 55.010 0.3 . 1 . . . . . 239 LEU CA . 51675 1 624 . 1 . 1 75 75 LEU CB C 13 42.097 0.3 . 1 . . . . . 239 LEU CB . 51675 1 625 . 1 . 1 75 75 LEU CG C 13 26.850 0.3 . 1 . . . . . 239 LEU CG . 51675 1 626 . 1 . 1 75 75 LEU CD1 C 13 24.829 0.3 . 1 . . . . . 239 LEU CD1 . 51675 1 627 . 1 . 1 75 75 LEU CD2 C 13 23.195 0.3 . 1 . . . . . 239 LEU CD2 . 51675 1 628 . 1 . 1 75 75 LEU N N 15 122.394 0.3 . 1 . . . . . 239 LEU N . 51675 1 629 . 1 . 1 76 76 ARG H H 1 7.988 0.020 . 1 . . . . . 240 ARG H . 51675 1 630 . 1 . 1 76 76 ARG HA H 1 4.232 0.020 . 1 . . . . . 240 ARG HA . 51675 1 631 . 1 . 1 76 76 ARG HB2 H 1 1.663 0.020 . 2 . . . . . 240 ARG HB2 . 51675 1 632 . 1 . 1 76 76 ARG HB3 H 1 1.695 0.020 . 2 . . . . . 240 ARG HB3 . 51675 1 633 . 1 . 1 76 76 ARG HG2 H 1 1.508 0.020 . 2 . . . . . 240 ARG HG2 . 51675 1 634 . 1 . 1 76 76 ARG HG3 H 1 1.540 0.020 . 2 . . . . . 240 ARG HG3 . 51675 1 635 . 1 . 1 76 76 ARG HD2 H 1 3.091 0.020 . 1 . . . . . 240 ARG HD2 . 51675 1 636 . 1 . 1 76 76 ARG HD3 H 1 3.091 0.020 . 1 . . . . . 240 ARG HD3 . 51675 1 637 . 1 . 1 76 76 ARG C C 13 175.026 0.3 . 1 . . . . . 240 ARG C . 51675 1 638 . 1 . 1 76 76 ARG CA C 13 55.861 0.3 . 1 . . . . . 240 ARG CA . 51675 1 639 . 1 . 1 76 76 ARG CB C 13 30.559 0.3 . 1 . . . . . 240 ARG CB . 51675 1 640 . 1 . 1 76 76 ARG CG C 13 26.950 0.3 . 1 . . . . . 240 ARG CG . 51675 1 641 . 1 . 1 76 76 ARG CD C 13 42.843 0.3 . 1 . . . . . 240 ARG CD . 51675 1 642 . 1 . 1 76 76 ARG N N 15 122.502 0.3 . 1 . . . . . 240 ARG N . 51675 1 643 . 1 . 1 77 77 LYS H H 1 7.781 0.020 . 1 . . . . . 241 LYS H . 51675 1 644 . 1 . 1 77 77 LYS HA H 1 4.027 0.020 . 1 . . . . . 241 LYS HA . 51675 1 645 . 1 . 1 77 77 LYS HB2 H 1 1.593 0.020 . 2 . . . . . 241 LYS HB2 . 51675 1 646 . 1 . 1 77 77 LYS HB3 H 1 1.703 0.020 . 2 . . . . . 241 LYS HB3 . 51675 1 647 . 1 . 1 77 77 LYS HG2 H 1 1.281 0.020 . 1 . . . . . 241 LYS HG2 . 51675 1 648 . 1 . 1 77 77 LYS HG3 H 1 1.281 0.020 . 1 . . . . . 241 LYS HG3 . 51675 1 649 . 1 . 1 77 77 LYS HD2 H 1 1.279 0.020 . 2 . . . . . 241 LYS HD2 . 51675 1 650 . 1 . 1 77 77 LYS HD3 H 1 1.562 0.020 . 2 . . . . . 241 LYS HD3 . 51675 1 651 . 1 . 1 77 77 LYS HE2 H 1 2.891 0.020 . 1 . . . . . 241 LYS HE2 . 51675 1 652 . 1 . 1 77 77 LYS HE3 H 1 2.891 0.020 . 1 . . . . . 241 LYS HE3 . 51675 1 653 . 1 . 1 77 77 LYS C C 13 181.119 0.3 . 1 . . . . . 241 LYS C . 51675 1 654 . 1 . 1 77 77 LYS CA C 13 57.551 0.3 . 1 . . . . . 241 LYS CA . 51675 1 655 . 1 . 1 77 77 LYS CB C 13 33.528 0.3 . 1 . . . . . 241 LYS CB . 51675 1 656 . 1 . 1 77 77 LYS CG C 13 24.616 0.3 . 1 . . . . . 241 LYS CG . 51675 1 657 . 1 . 1 77 77 LYS CD C 13 29.117 0.3 . 1 . . . . . 241 LYS CD . 51675 1 658 . 1 . 1 77 77 LYS CE C 13 41.980 0.3 . 1 . . . . . 241 LYS CE . 51675 1 659 . 1 . 1 77 77 LYS N N 15 128.376 0.3 . 1 . . . . . 241 LYS N . 51675 1 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