data_51516 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51516 _Entry.Title ; 1H, 13C, 15N NMR assignment of Engrailed2 homeodomain in anionic bicelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-16 _Entry.Accession_date 2022-07-16 _Entry.Last_release_date 2022-07-18 _Entry.Original_release_date 2022-07-18 _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 Ludovic Carlier . . . . 51516 2 Olivier LEQUIN . . . . 51516 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Sorbonne Univeriste' . 51516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 176 51516 '15N chemical shifts' 63 51516 '1H chemical shifts' 241 51516 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 . . 2022-10-31 . original BMRB . 51516 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51516 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35988722 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Anionic lipids induce a fold-unfold transition in the membrane-translocating Engrailed homeodomain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Biomembr.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Biomembranes' _Citation.Journal_volume 1864 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-2642 _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 184030 _Citation.Page_last 184030 _Citation.Year 2022 _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 Ludovic Carlier L. . . . 51516 1 2 Damien Samson D. . . . 51516 1 3 Lucie Khemtemourian L. . . . 51516 1 4 Alain Joliot A. . . . 51516 1 5 Patrick Fuchs . . . . 51516 1 6 Olivier Lequin O. . . . 51516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51516 _Assembly.ID 1 _Assembly.Name En2HD-bicelle _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 'Engrailed 2 homeodomain' 1 $entity_1 . . yes native no no . . . 51516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51516 _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 ; GPASDKRPRTAFTAEQLQRL KAEFQTNRYLTEQRRQSLAQ ELGLNESQIKIWFQNKRAKI KKAT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 200-259 of chicken Engrailed 2 homeodomain (UniProt Q05917) plus N-terminal extension GPAS.' _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniprotDB Q05917 . HME2_CHICK . . . . . . . . . . . . . . 51516 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transcription factor' 51516 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -4 GLY . 51516 1 2 -3 PRO . 51516 1 3 -2 ALA . 51516 1 4 -1 SER . 51516 1 5 200 ASP . 51516 1 6 201 LYS . 51516 1 7 202 ARG . 51516 1 8 203 PRO . 51516 1 9 204 ARG . 51516 1 10 205 THR . 51516 1 11 206 ALA . 51516 1 12 207 PHE . 51516 1 13 208 THR . 51516 1 14 209 ALA . 51516 1 15 210 GLU . 51516 1 16 211 GLN . 51516 1 17 212 LEU . 51516 1 18 213 GLN . 51516 1 19 214 ARG . 51516 1 20 215 LEU . 51516 1 21 216 LYS . 51516 1 22 217 ALA . 51516 1 23 218 GLU . 51516 1 24 219 PHE . 51516 1 25 220 GLN . 51516 1 26 221 THR . 51516 1 27 222 ASN . 51516 1 28 223 ARG . 51516 1 29 224 TYR . 51516 1 30 225 LEU . 51516 1 31 226 THR . 51516 1 32 227 GLU . 51516 1 33 228 GLN . 51516 1 34 229 ARG . 51516 1 35 230 ARG . 51516 1 36 231 GLN . 51516 1 37 232 SER . 51516 1 38 233 LEU . 51516 1 39 234 ALA . 51516 1 40 235 GLN . 51516 1 41 236 GLU . 51516 1 42 237 LEU . 51516 1 43 238 GLY . 51516 1 44 239 LEU . 51516 1 45 240 ASN . 51516 1 46 241 GLU . 51516 1 47 242 SER . 51516 1 48 243 GLN . 51516 1 49 244 ILE . 51516 1 50 245 LYS . 51516 1 51 246 ILE . 51516 1 52 247 TRP . 51516 1 53 248 PHE . 51516 1 54 249 GLN . 51516 1 55 250 ASN . 51516 1 56 251 LYS . 51516 1 57 252 ARG . 51516 1 58 253 ALA . 51516 1 59 254 LYS . 51516 1 60 255 ILE . 51516 1 61 256 LYS . 51516 1 62 257 LYS . 51516 1 63 258 ALA . 51516 1 64 259 THR . 51516 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 51516 1 . PRO 2 2 51516 1 . ALA 3 3 51516 1 . SER 4 4 51516 1 . ASP 5 5 51516 1 . LYS 6 6 51516 1 . ARG 7 7 51516 1 . PRO 8 8 51516 1 . ARG 9 9 51516 1 . THR 10 10 51516 1 . ALA 11 11 51516 1 . PHE 12 12 51516 1 . THR 13 13 51516 1 . ALA 14 14 51516 1 . GLU 15 15 51516 1 . GLN 16 16 51516 1 . LEU 17 17 51516 1 . GLN 18 18 51516 1 . ARG 19 19 51516 1 . LEU 20 20 51516 1 . LYS 21 21 51516 1 . ALA 22 22 51516 1 . GLU 23 23 51516 1 . PHE 24 24 51516 1 . GLN 25 25 51516 1 . THR 26 26 51516 1 . ASN 27 27 51516 1 . ARG 28 28 51516 1 . TYR 29 29 51516 1 . LEU 30 30 51516 1 . THR 31 31 51516 1 . GLU 32 32 51516 1 . GLN 33 33 51516 1 . ARG 34 34 51516 1 . ARG 35 35 51516 1 . GLN 36 36 51516 1 . SER 37 37 51516 1 . LEU 38 38 51516 1 . ALA 39 39 51516 1 . GLN 40 40 51516 1 . GLU 41 41 51516 1 . LEU 42 42 51516 1 . GLY 43 43 51516 1 . LEU 44 44 51516 1 . ASN 45 45 51516 1 . GLU 46 46 51516 1 . SER 47 47 51516 1 . GLN 48 48 51516 1 . ILE 49 49 51516 1 . LYS 50 50 51516 1 . ILE 51 51 51516 1 . TRP 52 52 51516 1 . PHE 53 53 51516 1 . GLN 54 54 51516 1 . ASN 55 55 51516 1 . LYS 56 56 51516 1 . ARG 57 57 51516 1 . ALA 58 58 51516 1 . LYS 59 59 51516 1 . ILE 60 60 51516 1 . LYS 61 61 51516 1 . LYS 62 62 51516 1 . ALA 63 63 51516 1 . THR 64 64 51516 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 51516 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 51516 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 51516 _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 . . pSCherry . . . 51516 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51516 _Sample.ID 1 _Sample.Name Bicelle _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM DHPC / 25 mM DMPG bicelles' _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 'Engrailed 2 homeodomain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51516 1 2 DHPC 'natural abundance' . . . . . . 50 . . mM . . . . 51516 1 3 DMPG 'natural abundance' . . . . . . 25 . . mM . . . . 51516 1 4 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 51516 1 5 'sodium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 51516 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 51516 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51516 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 51516 _Sample_condition_list.ID 1 _Sample_condition_list.Name H2O_310K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 51516 1 pH 6.5 . pH 51516 1 pressure 1 . atm 51516 1 temperature 310 . K 51516 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51516 _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 . 51516 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51516 _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 'chemical shift assignment' . 51516 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 51516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 500_CRYO _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 51516 _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 . . . . . . . . . . . . . . . . . 51516 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51516 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51516 1 4 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51516 1 5 '3D HBHA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51516 1 6 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51516 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 51516 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 51516 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51516 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51516 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 51516 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'En2HD DMPG bicelle' _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' . . . 51516 1 2 '3D HNCACB' . . . 51516 1 3 '3D CBCA(CO)NH' . . . 51516 1 4 '3D HNCO' . . . 51516 1 5 '3D HBHA(CO)NH' . . . 51516 1 6 '3D 1H-15N TOCSY' . . . 51516 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 2 $software_2 . . 51516 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 4 4 SER HA H 1 4.408 0.002 . 1 . . . . . -1 S HA . 51516 1 2 . 1 . 1 4 4 SER HB2 H 1 3.907 0.007 . 1 . . . . . -1 S HB2 . 51516 1 3 . 1 . 1 4 4 SER HB3 H 1 3.847 0.006 . 1 . . . . . -1 S HB3 . 51516 1 4 . 1 . 1 4 4 SER C C 13 174.397 0.000 . 1 . . . . . -1 S C . 51516 1 5 . 1 . 1 4 4 SER CA C 13 58.549 0.042 . 1 . . . . . -1 S CA . 51516 1 6 . 1 . 1 4 4 SER CB C 13 63.925 0.060 . 1 . . . . . -1 S CB . 51516 1 7 . 1 . 1 5 5 ASP H H 1 8.233 0.003 . 1 . . . . . 200 D HN . 51516 1 8 . 1 . 1 5 5 ASP HA H 1 4.602 0.004 . 1 . . . . . 200 D HA . 51516 1 9 . 1 . 1 5 5 ASP HB2 H 1 2.663 0.000 . 1 . . . . . 200 D HB2 . 51516 1 10 . 1 . 1 5 5 ASP HB3 H 1 2.663 0.000 . 1 . . . . . 200 D HB3 . 51516 1 11 . 1 . 1 5 5 ASP C C 13 176.022 0.000 . 1 . . . . . 200 D C . 51516 1 12 . 1 . 1 5 5 ASP CA C 13 54.375 0.023 . 1 . . . . . 200 D CA . 51516 1 13 . 1 . 1 5 5 ASP CB C 13 41.075 0.016 . 1 . . . . . 200 D CB . 51516 1 14 . 1 . 1 5 5 ASP N N 15 122.136 0.026 . 1 . . . . . 200 D N . 51516 1 15 . 1 . 1 6 6 LYS H H 1 8.051 0.004 . 1 . . . . . 201 K HN . 51516 1 16 . 1 . 1 6 6 LYS HA H 1 4.319 0.003 . 1 . . . . . 201 K HA . 51516 1 17 . 1 . 1 6 6 LYS HB2 H 1 1.843 0.005 . 1 . . . . . 201 K HB2 . 51516 1 18 . 1 . 1 6 6 LYS HB3 H 1 1.726 0.003 . 1 . . . . . 201 K HB3 . 51516 1 19 . 1 . 1 6 6 LYS C C 13 176.189 0.000 . 1 . . . . . 201 K C . 51516 1 20 . 1 . 1 6 6 LYS CA C 13 56.038 0.020 . 1 . . . . . 201 K CA . 51516 1 21 . 1 . 1 6 6 LYS CB C 13 32.881 0.011 . 1 . . . . . 201 K CB . 51516 1 22 . 1 . 1 6 6 LYS N N 15 120.905 0.040 . 1 . . . . . 201 K N . 51516 1 23 . 1 . 1 7 7 ARG H H 1 8.195 0.004 . 1 . . . . . 202 R HN . 51516 1 24 . 1 . 1 7 7 ARG HA H 1 4.604 0.002 . 1 . . . . . 202 R HA . 51516 1 25 . 1 . 1 7 7 ARG HB2 H 1 1.809 0.008 . 1 . . . . . 202 R HB2 . 51516 1 26 . 1 . 1 7 7 ARG HB3 H 1 1.729 0.000 . 1 . . . . . 202 R HB3 . 51516 1 27 . 1 . 1 7 7 ARG CA C 13 54.098 0.000 . 1 . . . . . 202 R CA . 51516 1 28 . 1 . 1 7 7 ARG CB C 13 30.202 0.000 . 1 . . . . . 202 R CB . 51516 1 29 . 1 . 1 7 7 ARG N N 15 123.157 0.050 . 1 . . . . . 202 R N . 51516 1 30 . 1 . 1 8 8 PRO HA H 1 4.461 0.003 . 1 . . . . . 203 P HA . 51516 1 31 . 1 . 1 8 8 PRO HB2 H 1 2.321 0.007 . 1 . . . . . 203 P HB2 . 51516 1 32 . 1 . 1 8 8 PRO HB3 H 1 1.923 0.002 . 1 . . . . . 203 P HB3 . 51516 1 33 . 1 . 1 8 8 PRO C C 13 176.837 0.000 . 1 . . . . . 203 P C . 51516 1 34 . 1 . 1 8 8 PRO CA C 13 63.202 0.034 . 1 . . . . . 203 P CA . 51516 1 35 . 1 . 1 8 8 PRO CB C 13 32.174 0.021 . 1 . . . . . 203 P CB . 51516 1 36 . 1 . 1 9 9 ARG H H 1 8.507 0.006 . 1 . . . . . 204 R HN . 51516 1 37 . 1 . 1 9 9 ARG HA H 1 4.358 0.005 . 1 . . . . . 204 R HA . 51516 1 38 . 1 . 1 9 9 ARG HB2 H 1 1.860 0.007 . 1 . . . . . 204 R HB2 . 51516 1 39 . 1 . 1 9 9 ARG HB3 H 1 1.860 0.007 . 1 . . . . . 204 R HB3 . 51516 1 40 . 1 . 1 9 9 ARG C C 13 176.466 0.000 . 1 . . . . . 204 R C . 51516 1 41 . 1 . 1 9 9 ARG CA C 13 56.505 0.014 . 1 . . . . . 204 R CA . 51516 1 42 . 1 . 1 9 9 ARG CB C 13 30.873 0.032 . 1 . . . . . 204 R CB . 51516 1 43 . 1 . 1 9 9 ARG N N 15 121.243 0.038 . 1 . . . . . 204 R N . 51516 1 44 . 1 . 1 10 10 THR H H 1 8.068 0.006 . 1 . . . . . 205 T HN . 51516 1 45 . 1 . 1 10 10 THR HA H 1 4.288 0.005 . 1 . . . . . 205 T HA . 51516 1 46 . 1 . 1 10 10 THR HB H 1 4.191 0.004 . 1 . . . . . 205 T HB . 51516 1 47 . 1 . 1 10 10 THR C C 13 173.848 0.000 . 1 . . . . . 205 T C . 51516 1 48 . 1 . 1 10 10 THR CA C 13 61.886 0.039 . 1 . . . . . 205 T CA . 51516 1 49 . 1 . 1 10 10 THR CB C 13 69.816 0.016 . 1 . . . . . 205 T CB . 51516 1 50 . 1 . 1 10 10 THR N N 15 114.265 0.025 . 1 . . . . . 205 T N . 51516 1 51 . 1 . 1 11 11 ALA H H 1 8.104 0.005 . 1 . . . . . 206 A HN . 51516 1 52 . 1 . 1 11 11 ALA HA H 1 4.303 0.003 . 1 . . . . . 206 A HA . 51516 1 53 . 1 . 1 11 11 ALA HB1 H 1 1.293 0.003 . 1 . . . . . 206 A HB . 51516 1 54 . 1 . 1 11 11 ALA HB2 H 1 1.293 0.003 . 1 . . . . . 206 A HB . 51516 1 55 . 1 . 1 11 11 ALA HB3 H 1 1.293 0.003 . 1 . . . . . 206 A HB . 51516 1 56 . 1 . 1 11 11 ALA C C 13 176.917 0.000 . 1 . . . . . 206 A C . 51516 1 57 . 1 . 1 11 11 ALA CA C 13 52.734 0.017 . 1 . . . . . 206 A CA . 51516 1 58 . 1 . 1 11 11 ALA CB C 13 19.739 0.025 . 1 . . . . . 206 A CB . 51516 1 59 . 1 . 1 11 11 ALA N N 15 125.194 0.020 . 1 . . . . . 206 A N . 51516 1 60 . 1 . 1 12 12 PHE H H 1 8.025 0.005 . 1 . . . . . 207 F HN . 51516 1 61 . 1 . 1 12 12 PHE HA H 1 4.771 0.007 . 1 . . . . . 207 F HA . 51516 1 62 . 1 . 1 12 12 PHE HB2 H 1 3.151 0.005 . 1 . . . . . 207 F HB2 . 51516 1 63 . 1 . 1 12 12 PHE HB3 H 1 2.986 0.006 . 1 . . . . . 207 F HB3 . 51516 1 64 . 1 . 1 12 12 PHE C C 13 175.776 0.000 . 1 . . . . . 207 F C . 51516 1 65 . 1 . 1 12 12 PHE CA C 13 57.702 0.012 . 1 . . . . . 207 F CA . 51516 1 66 . 1 . 1 12 12 PHE CB C 13 39.842 0.011 . 1 . . . . . 207 F CB . 51516 1 67 . 1 . 1 12 12 PHE N N 15 117.927 0.038 . 1 . . . . . 207 F N . 51516 1 68 . 1 . 1 13 13 THR H H 1 8.060 0.010 . 1 . . . . . 208 T HN . 51516 1 69 . 1 . 1 13 13 THR HA H 1 4.469 0.005 . 1 . . . . . 208 T HA . 51516 1 70 . 1 . 1 13 13 THR HB H 1 4.615 0.012 . 1 . . . . . 208 T HB . 51516 1 71 . 1 . 1 13 13 THR C C 13 175.278 0.000 . 1 . . . . . 208 T C . 51516 1 72 . 1 . 1 13 13 THR CA C 13 60.969 0.038 . 1 . . . . . 208 T CA . 51516 1 73 . 1 . 1 13 13 THR CB C 13 71.353 0.039 . 1 . . . . . 208 T CB . 51516 1 74 . 1 . 1 13 13 THR N N 15 112.236 0.030 . 1 . . . . . 208 T N . 51516 1 75 . 1 . 1 14 14 ALA H H 1 8.841 0.004 . 1 . . . . . 209 A HN . 51516 1 76 . 1 . 1 14 14 ALA HA H 1 4.071 0.003 . 1 . . . . . 209 A HA . 51516 1 77 . 1 . 1 14 14 ALA HB1 H 1 1.507 0.005 . 1 . . . . . 209 A HB . 51516 1 78 . 1 . 1 14 14 ALA HB2 H 1 1.507 0.005 . 1 . . . . . 209 A HB . 51516 1 79 . 1 . 1 14 14 ALA HB3 H 1 1.507 0.005 . 1 . . . . . 209 A HB . 51516 1 80 . 1 . 1 14 14 ALA C C 13 180.118 0.000 . 1 . . . . . 209 A C . 51516 1 81 . 1 . 1 14 14 ALA CA C 13 55.397 0.062 . 1 . . . . . 209 A CA . 51516 1 82 . 1 . 1 14 14 ALA CB C 13 18.240 0.038 . 1 . . . . . 209 A CB . 51516 1 83 . 1 . 1 14 14 ALA N N 15 123.751 0.051 . 1 . . . . . 209 A N . 51516 1 84 . 1 . 1 15 15 GLU H H 1 8.501 0.003 . 1 . . . . . 210 E HN . 51516 1 85 . 1 . 1 15 15 GLU HA H 1 4.034 0.004 . 1 . . . . . 210 E HA . 51516 1 86 . 1 . 1 15 15 GLU HB2 H 1 2.094 0.002 . 1 . . . . . 210 E HB2 . 51516 1 87 . 1 . 1 15 15 GLU HB3 H 1 1.971 0.009 . 1 . . . . . 210 E HB3 . 51516 1 88 . 1 . 1 15 15 GLU C C 13 179.249 0.000 . 1 . . . . . 210 E C . 51516 1 89 . 1 . 1 15 15 GLU CA C 13 59.871 0.044 . 1 . . . . . 210 E CA . 51516 1 90 . 1 . 1 15 15 GLU CB C 13 29.093 0.072 . 1 . . . . . 210 E CB . 51516 1 91 . 1 . 1 15 15 GLU N N 15 117.803 0.040 . 1 . . . . . 210 E N . 51516 1 92 . 1 . 1 16 16 GLN H H 1 7.845 0.004 . 1 . . . . . 211 Q HN . 51516 1 93 . 1 . 1 16 16 GLN HA H 1 4.055 0.002 . 1 . . . . . 211 Q HA . 51516 1 94 . 1 . 1 16 16 GLN HB2 H 1 2.265 0.006 . 1 . . . . . 211 Q HB2 . 51516 1 95 . 1 . 1 16 16 GLN HB3 H 1 1.984 0.000 . 1 . . . . . 211 Q HB3 . 51516 1 96 . 1 . 1 16 16 GLN C C 13 178.719 0.000 . 1 . . . . . 211 Q C . 51516 1 97 . 1 . 1 16 16 GLN CA C 13 58.814 0.054 . 1 . . . . . 211 Q CA . 51516 1 98 . 1 . 1 16 16 GLN CB C 13 28.554 0.013 . 1 . . . . . 211 Q CB . 51516 1 99 . 1 . 1 16 16 GLN N N 15 119.386 0.053 . 1 . . . . . 211 Q N . 51516 1 100 . 1 . 1 17 17 LEU H H 1 7.997 0.005 . 1 . . . . . 212 L HN . 51516 1 101 . 1 . 1 17 17 LEU HA H 1 4.044 0.013 . 1 . . . . . 212 L HA . 51516 1 102 . 1 . 1 17 17 LEU HB2 H 1 1.856 0.000 . 1 . . . . . 212 L HB2 . 51516 1 103 . 1 . 1 17 17 LEU HB3 H 1 1.670 0.000 . 1 . . . . . 212 L HB3 . 51516 1 104 . 1 . 1 17 17 LEU CA C 13 58.064 0.021 . 1 . . . . . 212 L CA . 51516 1 105 . 1 . 1 17 17 LEU CB C 13 41.376 0.051 . 1 . . . . . 212 L CB . 51516 1 106 . 1 . 1 17 17 LEU N N 15 119.187 0.037 . 1 . . . . . 212 L N . 51516 1 107 . 1 . 1 18 18 GLN H H 1 8.129 0.008 . 1 . . . . . 213 Q HN . 51516 1 108 . 1 . 1 18 18 GLN HA H 1 4.009 0.011 . 1 . . . . . 213 Q HA . 51516 1 109 . 1 . 1 18 18 GLN HB2 H 1 2.195 0.010 . 1 . . . . . 213 Q HB2 . 51516 1 110 . 1 . 1 18 18 GLN HB3 H 1 2.195 0.010 . 1 . . . . . 213 Q HB3 . 51516 1 111 . 1 . 1 18 18 GLN C C 13 178.933 0.000 . 1 . . . . . 213 Q C . 51516 1 112 . 1 . 1 18 18 GLN CA C 13 59.008 0.017 . 1 . . . . . 213 Q CA . 51516 1 113 . 1 . 1 18 18 GLN CB C 13 28.091 0.029 . 1 . . . . . 213 Q CB . 51516 1 114 . 1 . 1 18 18 GLN N N 15 117.979 0.041 . 1 . . . . . 213 Q N . 51516 1 115 . 1 . 1 19 19 ARG H H 1 7.839 0.006 . 1 . . . . . 214 R HN . 51516 1 116 . 1 . 1 19 19 ARG HA H 1 4.149 0.006 . 1 . . . . . 214 R HA . 51516 1 117 . 1 . 1 19 19 ARG HB2 H 1 1.985 0.006 . 1 . . . . . 214 R HB2 . 51516 1 118 . 1 . 1 19 19 ARG HB3 H 1 1.985 0.006 . 1 . . . . . 214 R HB3 . 51516 1 119 . 1 . 1 19 19 ARG C C 13 178.606 0.000 . 1 . . . . . 214 R C . 51516 1 120 . 1 . 1 19 19 ARG CA C 13 59.128 0.029 . 1 . . . . . 214 R CA . 51516 1 121 . 1 . 1 19 19 ARG CB C 13 29.845 0.027 . 1 . . . . . 214 R CB . 51516 1 122 . 1 . 1 19 19 ARG N N 15 120.211 0.055 . 1 . . . . . 214 R N . 51516 1 123 . 1 . 1 20 20 LEU H H 1 7.963 0.005 . 1 . . . . . 215 L HN . 51516 1 124 . 1 . 1 20 20 LEU HA H 1 4.084 0.006 . 1 . . . . . 215 L HA . 51516 1 125 . 1 . 1 20 20 LEU HB2 H 1 1.843 0.008 . 1 . . . . . 215 L HB2 . 51516 1 126 . 1 . 1 20 20 LEU HB3 H 1 1.843 0.008 . 1 . . . . . 215 L HB3 . 51516 1 127 . 1 . 1 20 20 LEU CA C 13 58.066 0.017 . 1 . . . . . 215 L CA . 51516 1 128 . 1 . 1 20 20 LEU CB C 13 42.047 0.046 . 1 . . . . . 215 L CB . 51516 1 129 . 1 . 1 20 20 LEU N N 15 120.173 0.048 . 1 . . . . . 215 L N . 51516 1 130 . 1 . 1 21 21 LYS H H 1 8.142 0.006 . 1 . . . . . 216 K HN . 51516 1 131 . 1 . 1 21 21 LYS HA H 1 3.917 0.007 . 1 . . . . . 216 K HA . 51516 1 132 . 1 . 1 21 21 LYS HB2 H 1 1.993 0.007 . 1 . . . . . 216 K HB2 . 51516 1 133 . 1 . 1 21 21 LYS HB3 H 1 1.863 0.009 . 1 . . . . . 216 K HB3 . 51516 1 134 . 1 . 1 21 21 LYS C C 13 178.360 0.000 . 1 . . . . . 216 K C . 51516 1 135 . 1 . 1 21 21 LYS CA C 13 60.141 0.060 . 1 . . . . . 216 K CA . 51516 1 136 . 1 . 1 21 21 LYS CB C 13 32.532 0.071 . 1 . . . . . 216 K CB . 51516 1 137 . 1 . 1 21 21 LYS N N 15 118.026 0.058 . 1 . . . . . 216 K N . 51516 1 138 . 1 . 1 22 22 ALA H H 1 7.867 0.005 . 1 . . . . . 217 A HN . 51516 1 139 . 1 . 1 22 22 ALA HA H 1 4.230 0.005 . 1 . . . . . 217 A HA . 51516 1 140 . 1 . 1 22 22 ALA HB1 H 1 1.550 0.003 . 1 . . . . . 217 A HB . 51516 1 141 . 1 . 1 22 22 ALA HB2 H 1 1.550 0.003 . 1 . . . . . 217 A HB . 51516 1 142 . 1 . 1 22 22 ALA HB3 H 1 1.550 0.003 . 1 . . . . . 217 A HB . 51516 1 143 . 1 . 1 22 22 ALA C C 13 180.468 0.000 . 1 . . . . . 217 A C . 51516 1 144 . 1 . 1 22 22 ALA CA C 13 54.800 0.054 . 1 . . . . . 217 A CA . 51516 1 145 . 1 . 1 22 22 ALA CB C 13 18.297 0.038 . 1 . . . . . 217 A CB . 51516 1 146 . 1 . 1 22 22 ALA N N 15 120.242 0.055 . 1 . . . . . 217 A N . 51516 1 147 . 1 . 1 23 23 GLU H H 1 8.091 0.006 . 1 . . . . . 218 E HN . 51516 1 148 . 1 . 1 23 23 GLU HA H 1 4.152 0.005 . 1 . . . . . 218 E HA . 51516 1 149 . 1 . 1 23 23 GLU HB2 H 1 2.073 0.009 . 1 . . . . . 218 E HB2 . 51516 1 150 . 1 . 1 23 23 GLU HB3 H 1 2.073 0.009 . 1 . . . . . 218 E HB3 . 51516 1 151 . 1 . 1 23 23 GLU C C 13 178.328 0.000 . 1 . . . . . 218 E C . 51516 1 152 . 1 . 1 23 23 GLU CA C 13 58.310 0.023 . 1 . . . . . 218 E CA . 51516 1 153 . 1 . 1 23 23 GLU CB C 13 29.210 0.122 . 1 . . . . . 218 E CB . 51516 1 154 . 1 . 1 23 23 GLU N N 15 118.066 0.060 . 1 . . . . . 218 E N . 51516 1 155 . 1 . 1 24 24 PHE H H 1 8.123 0.008 . 1 . . . . . 219 F HN . 51516 1 156 . 1 . 1 24 24 PHE HA H 1 4.412 0.005 . 1 . . . . . 219 F HA . 51516 1 157 . 1 . 1 24 24 PHE HB2 H 1 3.271 0.011 . 1 . . . . . 219 F HB2 . 51516 1 158 . 1 . 1 24 24 PHE HB3 H 1 3.139 0.010 . 1 . . . . . 219 F HB3 . 51516 1 159 . 1 . 1 24 24 PHE C C 13 176.504 0.000 . 1 . . . . . 219 F C . 51516 1 160 . 1 . 1 24 24 PHE CA C 13 60.212 0.059 . 1 . . . . . 219 F CA . 51516 1 161 . 1 . 1 24 24 PHE CB C 13 39.254 0.045 . 1 . . . . . 219 F CB . 51516 1 162 . 1 . 1 24 24 PHE CD1 C 13 131.904 0.169 . 1 . . . . . 219 F CD . 51516 1 163 . 1 . 1 24 24 PHE CD2 C 13 131.904 0.169 . 1 . . . . . 219 F CD . 51516 1 164 . 1 . 1 24 24 PHE N N 15 118.383 0.146 . 1 . . . . . 219 F N . 51516 1 165 . 1 . 1 25 25 GLN H H 1 7.982 0.007 . 1 . . . . . 220 Q HN . 51516 1 166 . 1 . 1 25 25 GLN HA H 1 4.212 0.005 . 1 . . . . . 220 Q HA . 51516 1 167 . 1 . 1 25 25 GLN HB2 H 1 2.202 0.010 . 1 . . . . . 220 Q HB2 . 51516 1 168 . 1 . 1 25 25 GLN HB3 H 1 2.202 0.010 . 1 . . . . . 220 Q HB3 . 51516 1 169 . 1 . 1 25 25 GLN C C 13 177.144 0.000 . 1 . . . . . 220 Q C . 51516 1 170 . 1 . 1 25 25 GLN CA C 13 57.550 0.052 . 1 . . . . . 220 Q CA . 51516 1 171 . 1 . 1 25 25 GLN CB C 13 29.346 0.070 . 1 . . . . . 220 Q CB . 51516 1 172 . 1 . 1 25 25 GLN N N 15 117.053 0.032 . 1 . . . . . 220 Q N . 51516 1 173 . 1 . 1 26 26 THR H H 1 7.875 0.005 . 1 . . . . . 221 T HN . 51516 1 174 . 1 . 1 26 26 THR HA H 1 4.267 0.016 . 1 . . . . . 221 T HA . 51516 1 175 . 1 . 1 26 26 THR C C 13 174.849 0.000 . 1 . . . . . 221 T C . 51516 1 176 . 1 . 1 26 26 THR CA C 13 63.257 0.086 . 1 . . . . . 221 T CA . 51516 1 177 . 1 . 1 26 26 THR CB C 13 69.672 0.014 . 1 . . . . . 221 T CB . 51516 1 178 . 1 . 1 26 26 THR N N 15 111.499 0.029 . 1 . . . . . 221 T N . 51516 1 179 . 1 . 1 27 27 ASN H H 1 8.001 0.008 . 1 . . . . . 222 N HN . 51516 1 180 . 1 . 1 27 27 ASN HA H 1 4.638 0.003 . 1 . . . . . 222 N HA . 51516 1 181 . 1 . 1 27 27 ASN HB2 H 1 2.824 0.006 . 1 . . . . . 222 N HB2 . 51516 1 182 . 1 . 1 27 27 ASN HB3 H 1 2.742 0.007 . 1 . . . . . 222 N HB3 . 51516 1 183 . 1 . 1 27 27 ASN HD21 H 1 7.672 0.010 . 1 . . . . . 222 N HD21 . 51516 1 184 . 1 . 1 27 27 ASN HD22 H 1 6.745 0.000 . 1 . . . . . 222 N HD22 . 51516 1 185 . 1 . 1 27 27 ASN C C 13 175.580 0.000 . 1 . . . . . 222 N C . 51516 1 186 . 1 . 1 27 27 ASN CA C 13 54.335 0.013 . 1 . . . . . 222 N CA . 51516 1 187 . 1 . 1 27 27 ASN CB C 13 39.124 0.037 . 1 . . . . . 222 N CB . 51516 1 188 . 1 . 1 27 27 ASN N N 15 119.823 0.055 . 1 . . . . . 222 N N . 51516 1 189 . 1 . 1 27 27 ASN ND2 N 15 112.395 0.016 . 1 . . . . . 222 N ND2 . 51516 1 190 . 1 . 1 28 28 ARG H H 1 8.159 0.005 . 1 . . . . . 223 R HN . 51516 1 191 . 1 . 1 28 28 ARG HA H 1 4.091 0.004 . 1 . . . . . 223 R HA . 51516 1 192 . 1 . 1 28 28 ARG HB2 H 1 1.655 0.004 . 1 . . . . . 223 R HB2 . 51516 1 193 . 1 . 1 28 28 ARG HB3 H 1 1.655 0.004 . 1 . . . . . 223 R HB3 . 51516 1 194 . 1 . 1 28 28 ARG C C 13 176.268 0.000 . 1 . . . . . 223 R C . 51516 1 195 . 1 . 1 28 28 ARG CA C 13 57.442 0.040 . 1 . . . . . 223 R CA . 51516 1 196 . 1 . 1 28 28 ARG CB C 13 30.070 0.021 . 1 . . . . . 223 R CB . 51516 1 197 . 1 . 1 28 28 ARG N N 15 120.643 0.082 . 1 . . . . . 223 R N . 51516 1 198 . 1 . 1 29 29 TYR H H 1 7.999 0.019 . 1 . . . . . 224 Y HN . 51516 1 199 . 1 . 1 29 29 TYR HA H 1 4.466 0.003 . 1 . . . . . 224 Y HA . 51516 1 200 . 1 . 1 29 29 TYR HB2 H 1 3.059 0.009 . 1 . . . . . 224 Y HB2 . 51516 1 201 . 1 . 1 29 29 TYR HB3 H 1 2.917 0.003 . 1 . . . . . 224 Y HB3 . 51516 1 202 . 1 . 1 29 29 TYR CA C 13 59.166 0.017 . 1 . . . . . 224 Y CA . 51516 1 203 . 1 . 1 29 29 TYR CB C 13 38.894 0.020 . 1 . . . . . 224 Y CB . 51516 1 204 . 1 . 1 29 29 TYR N N 15 117.904 0.048 . 1 . . . . . 224 Y N . 51516 1 205 . 1 . 1 30 30 LEU H H 1 8.031 0.019 . 1 . . . . . 225 L HN . 51516 1 206 . 1 . 1 30 30 LEU HA H 1 4.419 0.015 . 1 . . . . . 225 L HA . 51516 1 207 . 1 . 1 30 30 LEU HB2 H 1 1.665 0.006 . 1 . . . . . 225 L HB2 . 51516 1 208 . 1 . 1 30 30 LEU C C 13 176.895 0.000 . 1 . . . . . 225 L C . 51516 1 209 . 1 . 1 30 30 LEU CA C 13 54.662 0.054 . 1 . . . . . 225 L CA . 51516 1 210 . 1 . 1 30 30 LEU CB C 13 42.059 0.056 . 1 . . . . . 225 L CB . 51516 1 211 . 1 . 1 30 30 LEU N N 15 119.838 0.061 . 1 . . . . . 225 L N . 51516 1 212 . 1 . 1 31 31 THR H H 1 7.650 0.008 . 1 . . . . . 226 T HN . 51516 1 213 . 1 . 1 31 31 THR HA H 1 4.320 0.004 . 1 . . . . . 226 T HA . 51516 1 214 . 1 . 1 31 31 THR HB H 1 4.535 0.001 . 1 . . . . . 226 T HB . 51516 1 215 . 1 . 1 31 31 THR C C 13 175.264 0.000 . 1 . . . . . 226 T C . 51516 1 216 . 1 . 1 31 31 THR CA C 13 61.811 0.087 . 1 . . . . . 226 T CA . 51516 1 217 . 1 . 1 31 31 THR CB C 13 70.587 0.040 . 1 . . . . . 226 T CB . 51516 1 218 . 1 . 1 31 31 THR N N 15 112.489 0.033 . 1 . . . . . 226 T N . 51516 1 219 . 1 . 1 32 32 GLU H H 1 8.674 0.009 . 1 . . . . . 227 E HN . 51516 1 220 . 1 . 1 32 32 GLU HA H 1 4.053 0.008 . 1 . . . . . 227 E HA . 51516 1 221 . 1 . 1 32 32 GLU C C 13 177.973 0.000 . 1 . . . . . 227 E C . 51516 1 222 . 1 . 1 32 32 GLU CA C 13 59.107 0.067 . 1 . . . . . 227 E CA . 51516 1 223 . 1 . 1 32 32 GLU CB C 13 29.597 0.028 . 1 . . . . . 227 E CB . 51516 1 224 . 1 . 1 32 32 GLU N N 15 122.217 0.045 . 1 . . . . . 227 E N . 51516 1 225 . 1 . 1 33 33 GLN H H 1 8.325 0.002 . 1 . . . . . 228 Q HN . 51516 1 226 . 1 . 1 33 33 GLN HA H 1 4.128 0.006 . 1 . . . . . 228 Q HA . 51516 1 227 . 1 . 1 33 33 GLN HB2 H 1 2.055 0.003 . 1 . . . . . 228 Q HB2 . 51516 1 228 . 1 . 1 33 33 GLN HB3 H 1 2.055 0.003 . 1 . . . . . 228 Q HB3 . 51516 1 229 . 1 . 1 33 33 GLN C C 13 177.985 0.000 . 1 . . . . . 228 Q C . 51516 1 230 . 1 . 1 33 33 GLN CA C 13 58.372 0.047 . 1 . . . . . 228 Q CA . 51516 1 231 . 1 . 1 33 33 GLN CB C 13 28.554 0.127 . 1 . . . . . 228 Q CB . 51516 1 232 . 1 . 1 33 33 GLN N N 15 118.063 0.043 . 1 . . . . . 228 Q N . 51516 1 233 . 1 . 1 34 34 ARG H H 1 7.882 0.004 . 1 . . . . . 229 R HN . 51516 1 234 . 1 . 1 34 34 ARG HA H 1 4.223 0.005 . 1 . . . . . 229 R HA . 51516 1 235 . 1 . 1 34 34 ARG HB2 H 1 1.889 0.007 . 1 . . . . . 229 R HB2 . 51516 1 236 . 1 . 1 34 34 ARG HB3 H 1 1.889 0.007 . 1 . . . . . 229 R HB3 . 51516 1 237 . 1 . 1 34 34 ARG C C 13 177.884 0.000 . 1 . . . . . 229 R C . 51516 1 238 . 1 . 1 34 34 ARG CA C 13 57.801 0.036 . 1 . . . . . 229 R CA . 51516 1 239 . 1 . 1 34 34 ARG CB C 13 30.169 0.049 . 1 . . . . . 229 R CB . 51516 1 240 . 1 . 1 34 34 ARG N N 15 120.574 0.054 . 1 . . . . . 229 R N . 51516 1 241 . 1 . 1 35 35 ARG H H 1 8.416 0.011 . 1 . . . . . 230 R HN . 51516 1 242 . 1 . 1 35 35 ARG HA H 1 4.002 0.007 . 1 . . . . . 230 R HA . 51516 1 243 . 1 . 1 35 35 ARG HB2 H 1 1.927 0.006 . 1 . . . . . 230 R HB2 . 51516 1 244 . 1 . 1 35 35 ARG HB3 H 1 1.927 0.006 . 1 . . . . . 230 R HB3 . 51516 1 245 . 1 . 1 35 35 ARG CA C 13 59.201 0.013 . 1 . . . . . 230 R CA . 51516 1 246 . 1 . 1 35 35 ARG CB C 13 30.364 0.004 . 1 . . . . . 230 R CB . 51516 1 247 . 1 . 1 35 35 ARG N N 15 119.895 0.036 . 1 . . . . . 230 R N . 51516 1 248 . 1 . 1 36 36 GLN H H 1 8.132 0.004 . 1 . . . . . 231 Q HN . 51516 1 249 . 1 . 1 36 36 GLN HA H 1 4.214 0.008 . 1 . . . . . 231 Q HA . 51516 1 250 . 1 . 1 36 36 GLN HB2 H 1 2.158 0.015 . 1 . . . . . 231 Q HB2 . 51516 1 251 . 1 . 1 36 36 GLN HB3 H 1 2.158 0.015 . 1 . . . . . 231 Q HB3 . 51516 1 252 . 1 . 1 36 36 GLN C C 13 177.789 0.000 . 1 . . . . . 231 Q C . 51516 1 253 . 1 . 1 36 36 GLN CA C 13 57.992 0.019 . 1 . . . . . 231 Q CA . 51516 1 254 . 1 . 1 36 36 GLN CB C 13 28.844 0.002 . 1 . . . . . 231 Q CB . 51516 1 255 . 1 . 1 36 36 GLN N N 15 118.004 0.035 . 1 . . . . . 231 Q N . 51516 1 256 . 1 . 1 37 37 SER H H 1 8.109 0.006 . 1 . . . . . 232 S HN . 51516 1 257 . 1 . 1 37 37 SER HA H 1 4.409 0.004 . 1 . . . . . 232 S HA . 51516 1 258 . 1 . 1 37 37 SER HB2 H 1 4.081 0.011 . 1 . . . . . 232 S HB2 . 51516 1 259 . 1 . 1 37 37 SER HB3 H 1 3.975 0.005 . 1 . . . . . 232 S HB3 . 51516 1 260 . 1 . 1 37 37 SER C C 13 176.231 0.000 . 1 . . . . . 232 S C . 51516 1 261 . 1 . 1 37 37 SER CA C 13 60.482 0.080 . 1 . . . . . 232 S CA . 51516 1 262 . 1 . 1 37 37 SER CB C 13 63.515 0.036 . 1 . . . . . 232 S CB . 51516 1 263 . 1 . 1 37 37 SER N N 15 115.618 0.036 . 1 . . . . . 232 S N . 51516 1 264 . 1 . 1 38 38 LEU H H 1 8.363 0.007 . 1 . . . . . 233 L HN . 51516 1 265 . 1 . 1 38 38 LEU HA H 1 4.148 0.005 . 1 . . . . . 233 L HA . 51516 1 266 . 1 . 1 38 38 LEU HB2 H 1 1.807 0.000 . 1 . . . . . 233 L HB2 . 51516 1 267 . 1 . 1 38 38 LEU HB3 H 1 1.587 0.001 . 1 . . . . . 233 L HB3 . 51516 1 268 . 1 . 1 38 38 LEU C C 13 178.232 0.000 . 1 . . . . . 233 L C . 51516 1 269 . 1 . 1 38 38 LEU CA C 13 57.989 0.011 . 1 . . . . . 233 L CA . 51516 1 270 . 1 . 1 38 38 LEU CB C 13 42.193 0.044 . 1 . . . . . 233 L CB . 51516 1 271 . 1 . 1 38 38 LEU N N 15 123.357 0.037 . 1 . . . . . 233 L N . 51516 1 272 . 1 . 1 39 39 ALA H H 1 8.195 0.006 . 1 . . . . . 234 A HN . 51516 1 273 . 1 . 1 39 39 ALA HA H 1 3.966 0.008 . 1 . . . . . 234 A HA . 51516 1 274 . 1 . 1 39 39 ALA HB1 H 1 1.495 0.003 . 1 . . . . . 234 A HB . 51516 1 275 . 1 . 1 39 39 ALA HB2 H 1 1.495 0.003 . 1 . . . . . 234 A HB . 51516 1 276 . 1 . 1 39 39 ALA HB3 H 1 1.495 0.003 . 1 . . . . . 234 A HB . 51516 1 277 . 1 . 1 39 39 ALA C C 13 179.779 0.000 . 1 . . . . . 234 A C . 51516 1 278 . 1 . 1 39 39 ALA CA C 13 55.430 0.106 . 1 . . . . . 234 A CA . 51516 1 279 . 1 . 1 39 39 ALA CB C 13 18.221 0.079 . 1 . . . . . 234 A CB . 51516 1 280 . 1 . 1 39 39 ALA N N 15 119.557 0.022 . 1 . . . . . 234 A N . 51516 1 281 . 1 . 1 40 40 GLN H H 1 7.863 0.005 . 1 . . . . . 235 Q HN . 51516 1 282 . 1 . 1 40 40 GLN HA H 1 4.163 0.004 . 1 . . . . . 235 Q HA . 51516 1 283 . 1 . 1 40 40 GLN HB2 H 1 2.218 0.003 . 1 . . . . . 235 Q HB2 . 51516 1 284 . 1 . 1 40 40 GLN HB3 H 1 2.218 0.003 . 1 . . . . . 235 Q HB3 . 51516 1 285 . 1 . 1 40 40 GLN C C 13 178.964 0.000 . 1 . . . . . 235 Q C . 51516 1 286 . 1 . 1 40 40 GLN CA C 13 58.447 0.046 . 1 . . . . . 235 Q CA . 51516 1 287 . 1 . 1 40 40 GLN CB C 13 28.659 0.038 . 1 . . . . . 235 Q CB . 51516 1 288 . 1 . 1 40 40 GLN N N 15 116.509 0.043 . 1 . . . . . 235 Q N . 51516 1 289 . 1 . 1 41 41 GLU H H 1 8.269 0.006 . 1 . . . . . 236 E HN . 51516 1 290 . 1 . 1 41 41 GLU HA H 1 4.144 0.003 . 1 . . . . . 236 E HA . 51516 1 291 . 1 . 1 41 41 GLU HB2 H 1 2.138 0.009 . 1 . . . . . 236 E HB2 . 51516 1 292 . 1 . 1 41 41 GLU HB3 H 1 2.138 0.009 . 1 . . . . . 236 E HB3 . 51516 1 293 . 1 . 1 41 41 GLU C C 13 177.910 0.000 . 1 . . . . . 236 E C . 51516 1 294 . 1 . 1 41 41 GLU CA C 13 58.606 0.028 . 1 . . . . . 236 E CA . 51516 1 295 . 1 . 1 41 41 GLU CB C 13 29.581 0.096 . 1 . . . . . 236 E CB . 51516 1 296 . 1 . 1 41 41 GLU N N 15 120.208 0.067 . 1 . . . . . 236 E N . 51516 1 297 . 1 . 1 42 42 LEU H H 1 7.920 0.011 . 1 . . . . . 237 L HN . 51516 1 298 . 1 . 1 42 42 LEU HA H 1 4.283 0.006 . 1 . . . . . 237 L HA . 51516 1 299 . 1 . 1 42 42 LEU HB2 H 1 1.789 0.004 . 1 . . . . . 237 L HB2 . 51516 1 300 . 1 . 1 42 42 LEU HB3 H 1 1.641 0.000 . 1 . . . . . 237 L HB3 . 51516 1 301 . 1 . 1 42 42 LEU C C 13 176.851 0.000 . 1 . . . . . 237 L C . 51516 1 302 . 1 . 1 42 42 LEU CA C 13 55.603 0.058 . 1 . . . . . 237 L CA . 51516 1 303 . 1 . 1 42 42 LEU CB C 13 42.722 0.100 . 1 . . . . . 237 L CB . 51516 1 304 . 1 . 1 42 42 LEU N N 15 116.741 0.052 . 1 . . . . . 237 L N . 51516 1 305 . 1 . 1 43 43 GLY H H 1 7.695 0.008 . 1 . . . . . 238 G HN . 51516 1 306 . 1 . 1 43 43 GLY HA2 H 1 4.000 0.008 . 1 . . . . . 238 G HA2 . 51516 1 307 . 1 . 1 43 43 GLY HA3 H 1 3.860 0.012 . 1 . . . . . 238 G HA3 . 51516 1 308 . 1 . 1 43 43 GLY C C 13 175.034 0.000 . 1 . . . . . 238 G C . 51516 1 309 . 1 . 1 43 43 GLY CA C 13 46.065 0.126 . 1 . . . . . 238 G CA . 51516 1 310 . 1 . 1 43 43 GLY N N 15 105.607 0.036 . 1 . . . . . 238 G N . 51516 1 311 . 1 . 1 44 44 LEU H H 1 7.885 0.005 . 1 . . . . . 239 L HN . 51516 1 312 . 1 . 1 44 44 LEU HA H 1 4.388 0.004 . 1 . . . . . 239 L HA . 51516 1 313 . 1 . 1 44 44 LEU HB2 H 1 1.612 0.008 . 1 . . . . . 239 L HB2 . 51516 1 314 . 1 . 1 44 44 LEU HB3 H 1 1.479 0.006 . 1 . . . . . 239 L HB3 . 51516 1 315 . 1 . 1 44 44 LEU CA C 13 54.752 0.043 . 1 . . . . . 239 L CA . 51516 1 316 . 1 . 1 44 44 LEU CB C 13 42.892 0.040 . 1 . . . . . 239 L CB . 51516 1 317 . 1 . 1 44 44 LEU N N 15 119.120 0.051 . 1 . . . . . 239 L N . 51516 1 318 . 1 . 1 45 45 ASN H H 1 8.115 0.119 . 1 . . . . . 240 N HN . 51516 1 319 . 1 . 1 45 45 ASN HA H 1 4.764 0.007 . 1 . . . . . 240 N HA . 51516 1 320 . 1 . 1 45 45 ASN HB2 H 1 2.871 0.004 . 1 . . . . . 240 N HB2 . 51516 1 321 . 1 . 1 45 45 ASN HB3 H 1 2.871 0.004 . 1 . . . . . 240 N HB3 . 51516 1 322 . 1 . 1 45 45 ASN HD21 H 1 7.607 0.003 . 1 . . . . . 240 N HD21 . 51516 1 323 . 1 . 1 45 45 ASN HD22 H 1 6.969 0.000 . 1 . . . . . 240 N HD22 . 51516 1 324 . 1 . 1 45 45 ASN C C 13 175.464 0.000 . 1 . . . . . 240 N C . 51516 1 325 . 1 . 1 45 45 ASN CA C 13 53.009 0.038 . 1 . . . . . 240 N CA . 51516 1 326 . 1 . 1 45 45 ASN CB C 13 39.749 0.102 . 1 . . . . . 240 N CB . 51516 1 327 . 1 . 1 45 45 ASN N N 15 118.057 0.047 . 1 . . . . . 240 N N . 51516 1 328 . 1 . 1 45 45 ASN ND2 N 15 113.344 0.049 . 1 . . . . . 240 N ND2 . 51516 1 329 . 1 . 1 46 46 GLU H H 1 8.774 0.004 . 1 . . . . . 241 E HN . 51516 1 330 . 1 . 1 46 46 GLU HA H 1 4.007 0.008 . 1 . . . . . 241 E HA . 51516 1 331 . 1 . 1 46 46 GLU HB2 H 1 2.107 0.006 . 1 . . . . . 241 E HB2 . 51516 1 332 . 1 . 1 46 46 GLU HB3 H 1 2.107 0.006 . 1 . . . . . 241 E HB3 . 51516 1 333 . 1 . 1 46 46 GLU C C 13 177.324 0.000 . 1 . . . . . 241 E C . 51516 1 334 . 1 . 1 46 46 GLU CA C 13 59.452 0.056 . 1 . . . . . 241 E CA . 51516 1 335 . 1 . 1 46 46 GLU CB C 13 29.649 0.116 . 1 . . . . . 241 E CB . 51516 1 336 . 1 . 1 46 46 GLU N N 15 121.847 0.060 . 1 . . . . . 241 E N . 51516 1 337 . 1 . 1 47 47 SER H H 1 8.262 0.010 . 1 . . . . . 242 S HN . 51516 1 338 . 1 . 1 47 47 SER HA H 1 4.280 0.010 . 1 . . . . . 242 S HA . 51516 1 339 . 1 . 1 47 47 SER HB2 H 1 3.990 0.006 . 1 . . . . . 242 S HB2 . 51516 1 340 . 1 . 1 47 47 SER HB3 H 1 3.990 0.006 . 1 . . . . . 242 S HB3 . 51516 1 341 . 1 . 1 47 47 SER C C 13 176.306 0.000 . 1 . . . . . 242 S C . 51516 1 342 . 1 . 1 47 47 SER CA C 13 60.996 0.000 . 1 . . . . . 242 S CA . 51516 1 343 . 1 . 1 47 47 SER CB C 13 63.114 0.022 . 1 . . . . . 242 S CB . 51516 1 344 . 1 . 1 47 47 SER N N 15 114.578 0.041 . 1 . . . . . 242 S N . 51516 1 345 . 1 . 1 48 48 GLN H H 1 8.167 0.013 . 1 . . . . . 243 Q HN . 51516 1 346 . 1 . 1 48 48 GLN HA H 1 4.153 0.009 . 1 . . . . . 243 Q HA . 51516 1 347 . 1 . 1 48 48 GLN HB2 H 1 2.150 0.012 . 1 . . . . . 243 Q HB2 . 51516 1 348 . 1 . 1 48 48 GLN HB3 H 1 2.150 0.012 . 1 . . . . . 243 Q HB3 . 51516 1 349 . 1 . 1 48 48 GLN C C 13 178.647 0.000 . 1 . . . . . 243 Q C . 51516 1 350 . 1 . 1 48 48 GLN CA C 13 58.468 0.057 . 1 . . . . . 243 Q CA . 51516 1 351 . 1 . 1 48 48 GLN CB C 13 28.972 0.030 . 1 . . . . . 243 Q CB . 51516 1 352 . 1 . 1 48 48 GLN N N 15 120.862 0.085 . 1 . . . . . 243 Q N . 51516 1 353 . 1 . 1 49 49 ILE H H 1 8.026 0.007 . 1 . . . . . 244 I HN . 51516 1 354 . 1 . 1 49 49 ILE HA H 1 3.918 0.008 . 1 . . . . . 244 I HA . 51516 1 355 . 1 . 1 49 49 ILE HB H 1 1.978 0.005 . 1 . . . . . 244 I HB . 51516 1 356 . 1 . 1 49 49 ILE CA C 13 65.042 0.090 . 1 . . . . . 244 I CA . 51516 1 357 . 1 . 1 49 49 ILE CB C 13 37.892 0.076 . 1 . . . . . 244 I CB . 51516 1 358 . 1 . 1 49 49 ILE N N 15 119.766 0.031 . 1 . . . . . 244 I N . 51516 1 359 . 1 . 1 50 50 LYS H H 1 8.019 0.010 . 1 . . . . . 245 K HN . 51516 1 360 . 1 . 1 50 50 LYS HA H 1 4.153 0.005 . 1 . . . . . 245 K HA . 51516 1 361 . 1 . 1 50 50 LYS HB2 H 1 2.006 0.010 . 1 . . . . . 245 K HB2 . 51516 1 362 . 1 . 1 50 50 LYS HB3 H 1 2.006 0.010 . 1 . . . . . 245 K HB3 . 51516 1 363 . 1 . 1 50 50 LYS C C 13 178.982 0.000 . 1 . . . . . 245 K C . 51516 1 364 . 1 . 1 50 50 LYS CA C 13 60.699 0.051 . 1 . . . . . 245 K CA . 51516 1 365 . 1 . 1 50 50 LYS CB C 13 32.473 0.002 . 1 . . . . . 245 K CB . 51516 1 366 . 1 . 1 50 50 LYS N N 15 119.786 0.050 . 1 . . . . . 245 K N . 51516 1 367 . 1 . 1 51 51 ILE H H 1 7.874 0.006 . 1 . . . . . 246 I HN . 51516 1 368 . 1 . 1 51 51 ILE HA H 1 3.833 0.006 . 1 . . . . . 246 I HA . 51516 1 369 . 1 . 1 51 51 ILE HB H 1 1.963 0.009 . 1 . . . . . 246 I HB . 51516 1 370 . 1 . 1 51 51 ILE C C 13 177.784 0.000 . 1 . . . . . 246 I C . 51516 1 371 . 1 . 1 51 51 ILE CA C 13 64.505 0.060 . 1 . . . . . 246 I CA . 51516 1 372 . 1 . 1 51 51 ILE CB C 13 38.114 0.067 . 1 . . . . . 246 I CB . 51516 1 373 . 1 . 1 51 51 ILE N N 15 119.377 0.054 . 1 . . . . . 246 I N . 51516 1 374 . 1 . 1 52 52 TRP H H 1 8.145 0.006 . 1 . . . . . 247 W HN . 51516 1 375 . 1 . 1 52 52 TRP HA H 1 4.238 0.006 . 1 . . . . . 247 W HA . 51516 1 376 . 1 . 1 52 52 TRP HB2 H 1 3.532 0.007 . 1 . . . . . 247 W HB2 . 51516 1 377 . 1 . 1 52 52 TRP HB3 H 1 3.389 0.016 . 1 . . . . . 247 W HB3 . 51516 1 378 . 1 . 1 52 52 TRP C C 13 178.694 0.000 . 1 . . . . . 247 W C . 51516 1 379 . 1 . 1 52 52 TRP CA C 13 61.873 0.015 . 1 . . . . . 247 W CA . 51516 1 380 . 1 . 1 52 52 TRP CB C 13 28.816 0.007 . 1 . . . . . 247 W CB . 51516 1 381 . 1 . 1 52 52 TRP N N 15 121.930 0.041 . 1 . . . . . 247 W N . 51516 1 382 . 1 . 1 52 52 TRP NE1 N 15 130.059 0.044 . 1 . . . . . 247 W NE1 . 51516 1 383 . 1 . 1 53 53 PHE H H 1 8.505 0.012 . 1 . . . . . 248 F HN . 51516 1 384 . 1 . 1 53 53 PHE HA H 1 3.902 0.004 . 1 . . . . . 248 F HA . 51516 1 385 . 1 . 1 53 53 PHE HB2 H 1 3.294 0.009 . 1 . . . . . 248 F HB2 . 51516 1 386 . 1 . 1 53 53 PHE HB3 H 1 3.294 0.009 . 1 . . . . . 248 F HB3 . 51516 1 387 . 1 . 1 53 53 PHE C C 13 177.480 0.000 . 1 . . . . . 248 F C . 51516 1 388 . 1 . 1 53 53 PHE CA C 13 61.695 0.006 . 1 . . . . . 248 F CA . 51516 1 389 . 1 . 1 53 53 PHE CB C 13 39.620 0.078 . 1 . . . . . 248 F CB . 51516 1 390 . 1 . 1 53 53 PHE N N 15 117.225 0.041 . 1 . . . . . 248 F N . 51516 1 391 . 1 . 1 54 54 GLN H H 1 8.447 0.009 . 1 . . . . . 249 Q HN . 51516 1 392 . 1 . 1 54 54 GLN HA H 1 3.950 0.007 . 1 . . . . . 249 Q HA . 51516 1 393 . 1 . 1 54 54 GLN HB2 H 1 2.260 0.004 . 1 . . . . . 249 Q HB2 . 51516 1 394 . 1 . 1 54 54 GLN HB3 H 1 2.137 0.009 . 1 . . . . . 249 Q HB3 . 51516 1 395 . 1 . 1 54 54 GLN C C 13 178.603 0.000 . 1 . . . . . 249 Q C . 51516 1 396 . 1 . 1 54 54 GLN CA C 13 58.852 0.086 . 1 . . . . . 249 Q CA . 51516 1 397 . 1 . 1 54 54 GLN CB C 13 28.471 0.017 . 1 . . . . . 249 Q CB . 51516 1 398 . 1 . 1 54 54 GLN N N 15 118.714 0.044 . 1 . . . . . 249 Q N . 51516 1 399 . 1 . 1 55 55 ASN H H 1 8.312 0.009 . 1 . . . . . 250 N HN . 51516 1 400 . 1 . 1 55 55 ASN HA H 1 4.479 0.007 . 1 . . . . . 250 N HA . 51516 1 401 . 1 . 1 55 55 ASN HB2 H 1 2.882 0.009 . 1 . . . . . 250 N HB2 . 51516 1 402 . 1 . 1 55 55 ASN HB3 H 1 2.721 0.007 . 1 . . . . . 250 N HB3 . 51516 1 403 . 1 . 1 55 55 ASN HD21 H 1 7.554 0.003 . 1 . . . . . 250 N HD21 . 51516 1 404 . 1 . 1 55 55 ASN HD22 H 1 6.840 0.001 . 1 . . . . . 250 N HD22 . 51516 1 405 . 1 . 1 55 55 ASN C C 13 177.272 0.000 . 1 . . . . . 250 N C . 51516 1 406 . 1 . 1 55 55 ASN CA C 13 55.282 0.027 . 1 . . . . . 250 N CA . 51516 1 407 . 1 . 1 55 55 ASN CB C 13 38.257 0.055 . 1 . . . . . 250 N CB . 51516 1 408 . 1 . 1 55 55 ASN N N 15 118.215 0.059 . 1 . . . . . 250 N N . 51516 1 409 . 1 . 1 55 55 ASN ND2 N 15 112.205 0.018 . 1 . . . . . 250 N ND2 . 51516 1 410 . 1 . 1 56 56 LYS H H 1 7.772 0.006 . 1 . . . . . 251 K HN . 51516 1 411 . 1 . 1 56 56 LYS HA H 1 3.921 0.012 . 1 . . . . . 251 K HA . 51516 1 412 . 1 . 1 56 56 LYS HB2 H 1 1.422 0.009 . 1 . . . . . 251 K HB2 . 51516 1 413 . 1 . 1 56 56 LYS HB3 H 1 1.422 0.009 . 1 . . . . . 251 K HB3 . 51516 1 414 . 1 . 1 56 56 LYS C C 13 178.042 0.000 . 1 . . . . . 251 K C . 51516 1 415 . 1 . 1 56 56 LYS CA C 13 57.217 0.082 . 1 . . . . . 251 K CA . 51516 1 416 . 1 . 1 56 56 LYS CB C 13 31.360 0.125 . 1 . . . . . 251 K CB . 51516 1 417 . 1 . 1 56 56 LYS N N 15 119.703 0.036 . 1 . . . . . 251 K N . 51516 1 418 . 1 . 1 57 57 ARG H H 1 7.957 0.010 . 1 . . . . . 252 R HN . 51516 1 419 . 1 . 1 57 57 ARG HA H 1 3.918 0.009 . 1 . . . . . 252 R HA . 51516 1 420 . 1 . 1 57 57 ARG HB2 H 1 1.790 0.006 . 1 . . . . . 252 R HB2 . 51516 1 421 . 1 . 1 57 57 ARG HB3 H 1 1.625 0.007 . 1 . . . . . 252 R HB3 . 51516 1 422 . 1 . 1 57 57 ARG C C 13 177.134 0.000 . 1 . . . . . 252 R C . 51516 1 423 . 1 . 1 57 57 ARG CA C 13 57.976 0.005 . 1 . . . . . 252 R CA . 51516 1 424 . 1 . 1 57 57 ARG CB C 13 30.022 0.043 . 1 . . . . . 252 R CB . 51516 1 425 . 1 . 1 57 57 ARG N N 15 118.492 0.042 . 1 . . . . . 252 R N . 51516 1 426 . 1 . 1 58 58 ALA H H 1 7.692 0.005 . 1 . . . . . 253 A HN . 51516 1 427 . 1 . 1 58 58 ALA HA H 1 4.167 0.005 . 1 . . . . . 253 A HA . 51516 1 428 . 1 . 1 58 58 ALA HB1 H 1 1.442 0.008 . 1 . . . . . 253 A HB . 51516 1 429 . 1 . 1 58 58 ALA HB2 H 1 1.442 0.008 . 1 . . . . . 253 A HB . 51516 1 430 . 1 . 1 58 58 ALA HB3 H 1 1.442 0.008 . 1 . . . . . 253 A HB . 51516 1 431 . 1 . 1 58 58 ALA C C 13 178.347 0.000 . 1 . . . . . 253 A C . 51516 1 432 . 1 . 1 58 58 ALA CA C 13 53.589 0.031 . 1 . . . . . 253 A CA . 51516 1 433 . 1 . 1 58 58 ALA CB C 13 18.658 0.079 . 1 . . . . . 253 A CB . 51516 1 434 . 1 . 1 58 58 ALA N N 15 121.003 0.073 . 1 . . . . . 253 A N . 51516 1 435 . 1 . 1 59 59 LYS H H 1 7.662 0.006 . 1 . . . . . 254 K HN . 51516 1 436 . 1 . 1 59 59 LYS HA H 1 4.179 0.007 . 1 . . . . . 254 K HA . 51516 1 437 . 1 . 1 59 59 LYS HB2 H 1 1.850 0.008 . 1 . . . . . 254 K HB2 . 51516 1 438 . 1 . 1 59 59 LYS HB3 H 1 1.850 0.008 . 1 . . . . . 254 K HB3 . 51516 1 439 . 1 . 1 59 59 LYS C C 13 177.109 0.000 . 1 . . . . . 254 K C . 51516 1 440 . 1 . 1 59 59 LYS CA C 13 56.970 0.010 . 1 . . . . . 254 K CA . 51516 1 441 . 1 . 1 59 59 LYS CB C 13 32.671 0.009 . 1 . . . . . 254 K CB . 51516 1 442 . 1 . 1 59 59 LYS N N 15 117.594 0.063 . 1 . . . . . 254 K N . 51516 1 443 . 1 . 1 60 60 ILE H H 1 7.651 0.003 . 1 . . . . . 255 I HN . 51516 1 444 . 1 . 1 60 60 ILE HA H 1 4.063 0.003 . 1 . . . . . 255 I HA . 51516 1 445 . 1 . 1 60 60 ILE HB H 1 1.892 0.005 . 1 . . . . . 255 I HB . 51516 1 446 . 1 . 1 60 60 ILE C C 13 175.985 0.000 . 1 . . . . . 255 I C . 51516 1 447 . 1 . 1 60 60 ILE CA C 13 61.780 0.013 . 1 . . . . . 255 I CA . 51516 1 448 . 1 . 1 60 60 ILE CB C 13 38.344 0.055 . 1 . . . . . 255 I CB . 51516 1 449 . 1 . 1 60 60 ILE N N 15 119.068 0.069 . 1 . . . . . 255 I N . 51516 1 450 . 1 . 1 61 61 LYS H H 1 8.005 0.007 . 1 . . . . . 256 K HN . 51516 1 451 . 1 . 1 61 61 LYS HA H 1 4.293 0.007 . 1 . . . . . 256 K HA . 51516 1 452 . 1 . 1 61 61 LYS HB2 H 1 1.820 0.006 . 1 . . . . . 256 K HB2 . 51516 1 453 . 1 . 1 61 61 LYS HB3 H 1 1.748 0.003 . 1 . . . . . 256 K HB3 . 51516 1 454 . 1 . 1 61 61 LYS C C 13 176.121 0.000 . 1 . . . . . 256 K C . 51516 1 455 . 1 . 1 61 61 LYS CA C 13 56.301 0.024 . 1 . . . . . 256 K CA . 51516 1 456 . 1 . 1 61 61 LYS CB C 13 32.991 0.038 . 1 . . . . . 256 K CB . 51516 1 457 . 1 . 1 61 61 LYS N N 15 123.586 0.082 . 1 . . . . . 256 K N . 51516 1 458 . 1 . 1 62 62 LYS H H 1 8.134 0.023 . 1 . . . . . 257 K HN . 51516 1 459 . 1 . 1 62 62 LYS HA H 1 4.289 0.002 . 1 . . . . . 257 K HA . 51516 1 460 . 1 . 1 62 62 LYS HB2 H 1 1.841 0.002 . 1 . . . . . 257 K HB2 . 51516 1 461 . 1 . 1 62 62 LYS HB3 H 1 1.773 0.017 . 1 . . . . . 257 K HB3 . 51516 1 462 . 1 . 1 62 62 LYS C C 13 176.055 0.000 . 1 . . . . . 257 K C . 51516 1 463 . 1 . 1 62 62 LYS CA C 13 56.334 0.054 . 1 . . . . . 257 K CA . 51516 1 464 . 1 . 1 62 62 LYS CB C 13 33.078 0.034 . 1 . . . . . 257 K CB . 51516 1 465 . 1 . 1 62 62 LYS N N 15 122.579 0.076 . 1 . . . . . 257 K N . 51516 1 466 . 1 . 1 63 63 ALA H H 1 8.282 0.001 . 1 . . . . . 258 A HN . 51516 1 467 . 1 . 1 63 63 ALA HA H 1 4.405 0.005 . 1 . . . . . 258 A HA . 51516 1 468 . 1 . 1 63 63 ALA HB1 H 1 1.422 0.003 . 1 . . . . . 258 A HB . 51516 1 469 . 1 . 1 63 63 ALA HB2 H 1 1.422 0.003 . 1 . . . . . 258 A HB . 51516 1 470 . 1 . 1 63 63 ALA HB3 H 1 1.422 0.003 . 1 . . . . . 258 A HB . 51516 1 471 . 1 . 1 63 63 ALA C C 13 176.948 0.000 . 1 . . . . . 258 A C . 51516 1 472 . 1 . 1 63 63 ALA CA C 13 52.625 0.007 . 1 . . . . . 258 A CA . 51516 1 473 . 1 . 1 63 63 ALA CB C 13 19.415 0.125 . 1 . . . . . 258 A CB . 51516 1 474 . 1 . 1 63 63 ALA N N 15 125.943 0.046 . 1 . . . . . 258 A N . 51516 1 475 . 1 . 1 64 64 THR H H 1 7.624 0.003 . 1 . . . . . 259 T HN . 51516 1 476 . 1 . 1 64 64 THR HA H 1 4.133 0.001 . 1 . . . . . 259 T HA . 51516 1 477 . 1 . 1 64 64 THR HB H 1 4.236 0.002 . 1 . . . . . 259 T HB . 51516 1 478 . 1 . 1 64 64 THR CA C 13 63.027 0.000 . 1 . . . . . 259 T CA . 51516 1 479 . 1 . 1 64 64 THR CB C 13 70.961 0.000 . 1 . . . . . 259 T CB . 51516 1 480 . 1 . 1 64 64 THR N N 15 118.278 0.048 . 1 . . . . . 259 T N . 51516 1 stop_ save_