data_51795 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51795 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments of the N-terminal portion of Annexin A11-PRD(residues 2-52) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-01-23 _Entry.Accession_date 2023-01-23 _Entry.Last_release_date 2023-01-23 _Entry.Original_release_date 2023-01-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Aman Shihora . . . 0000-0002-4635-3480 51795 2 Ruben Elias . . . 0000-0002-6702-052X 51795 3 Lalit Deshmukh . . . 0000-0001-6126-1560 51795 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51795 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 51795 '15N chemical shifts' 58 51795 '1H chemical shifts' 37 51795 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 . . 2023-08-03 2023-01-23 update BMRB 'update entry citation' 51795 1 . . 2023-07-10 2023-01-23 original author 'original release' 51795 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51796 'human S100A6' 51795 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51795 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37433222 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; ALS Variants of Annexin A11's Proline-Rich Domain Impair Its S100A6-Mediated Fibril Dissolution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Neurosci.' _Citation.Journal_name_full 'ACS chemical neuroscience' _Citation.Journal_volume 14 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1948-7193 _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 2583 _Citation.Page_last 2589 _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 Aman Shihora . . . . 51795 1 2 Ruben Elias . . . . 51795 1 3 R. Hammond . . . . 51795 1 4 Rodolfo Ghirlando . . . . 51795 1 5 Lalit Deshmukh . . . . 51795 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Intrinsically disordered regions, Amyloids, Phase separation' 51795 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51795 _Assembly.ID 1 _Assembly.Name 'proline-rich domain of Annexin A11 (residues 2-52)' _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 'proline-rich domain of Annexin A11' 1 $entity_1 . . yes native no no . . . 51795 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51795 _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 ; SYPGYPPPPGGYPPAAPGGG PWGGAAYPPPPSMPPIGLDN VATYAGQFNQDWSHPQFEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'start residue 2' _Entity.Polymer_author_seq_details ; The primary seq is as follows: SYPGYPPPPGGYPPAAPGGGPWGGAAYPPPPSMPPIGLDNVATYAGQFNQDWSHPQFEK The first residue in the seq is Serine-2. The C-terminal residues (WSHPQFEK) represent non-native strep tag residues used for purification. ; _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 59 _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 UNP P50995 . ANX11_HUMAN . . . . . . . . . . . . . . 51795 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 2 SER . 51795 1 2 3 TYR . 51795 1 3 4 PRO . 51795 1 4 5 GLY . 51795 1 5 6 TYR . 51795 1 6 7 PRO . 51795 1 7 8 PRO . 51795 1 8 9 PRO . 51795 1 9 10 PRO . 51795 1 10 11 GLY . 51795 1 11 12 GLY . 51795 1 12 13 TYR . 51795 1 13 14 PRO . 51795 1 14 15 PRO . 51795 1 15 16 ALA . 51795 1 16 17 ALA . 51795 1 17 18 PRO . 51795 1 18 19 GLY . 51795 1 19 20 GLY . 51795 1 20 21 GLY . 51795 1 21 22 PRO . 51795 1 22 23 TRP . 51795 1 23 24 GLY . 51795 1 24 25 GLY . 51795 1 25 26 ALA . 51795 1 26 27 ALA . 51795 1 27 28 TYR . 51795 1 28 29 PRO . 51795 1 29 30 PRO . 51795 1 30 31 PRO . 51795 1 31 32 PRO . 51795 1 32 33 SER . 51795 1 33 34 MET . 51795 1 34 35 PRO . 51795 1 35 36 PRO . 51795 1 36 37 ILE . 51795 1 37 38 GLY . 51795 1 38 39 LEU . 51795 1 39 40 ASP . 51795 1 40 41 ASN . 51795 1 41 42 VAL . 51795 1 42 43 ALA . 51795 1 43 44 THR . 51795 1 44 45 TYR . 51795 1 45 46 ALA . 51795 1 46 47 GLY . 51795 1 47 48 GLN . 51795 1 48 49 PHE . 51795 1 49 50 ASN . 51795 1 50 51 GLN . 51795 1 51 52 ASP . 51795 1 52 53 TRP . 51795 1 53 54 SER . 51795 1 54 55 HIS . 51795 1 55 56 PRO . 51795 1 56 57 GLN . 51795 1 57 58 PHE . 51795 1 58 59 GLU . 51795 1 59 60 LYS . 51795 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 . SER 1 1 51795 1 . TYR 2 2 51795 1 . PRO 3 3 51795 1 . GLY 4 4 51795 1 . TYR 5 5 51795 1 . PRO 6 6 51795 1 . PRO 7 7 51795 1 . PRO 8 8 51795 1 . PRO 9 9 51795 1 . GLY 10 10 51795 1 . GLY 11 11 51795 1 . TYR 12 12 51795 1 . PRO 13 13 51795 1 . PRO 14 14 51795 1 . ALA 15 15 51795 1 . ALA 16 16 51795 1 . PRO 17 17 51795 1 . GLY 18 18 51795 1 . GLY 19 19 51795 1 . GLY 20 20 51795 1 . PRO 21 21 51795 1 . TRP 22 22 51795 1 . GLY 23 23 51795 1 . GLY 24 24 51795 1 . ALA 25 25 51795 1 . ALA 26 26 51795 1 . TYR 27 27 51795 1 . PRO 28 28 51795 1 . PRO 29 29 51795 1 . PRO 30 30 51795 1 . PRO 31 31 51795 1 . SER 32 32 51795 1 . MET 33 33 51795 1 . PRO 34 34 51795 1 . PRO 35 35 51795 1 . ILE 36 36 51795 1 . GLY 37 37 51795 1 . LEU 38 38 51795 1 . ASP 39 39 51795 1 . ASN 40 40 51795 1 . VAL 41 41 51795 1 . ALA 42 42 51795 1 . THR 43 43 51795 1 . TYR 44 44 51795 1 . ALA 45 45 51795 1 . GLY 46 46 51795 1 . GLN 47 47 51795 1 . PHE 48 48 51795 1 . ASN 49 49 51795 1 . GLN 50 50 51795 1 . ASP 51 51 51795 1 . TRP 52 52 51795 1 . SER 53 53 51795 1 . HIS 54 54 51795 1 . PRO 55 55 51795 1 . GLN 56 56 51795 1 . PHE 57 57 51795 1 . GLU 58 58 51795 1 . LYS 59 59 51795 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 51795 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51795 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 51795 _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 . . pET11a . . . 51795 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51795 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'proline-rich domain of Annexin A11 (residues 2-52)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.2 0.1 0.3 mM . . . . 51795 1 2 D2O [U-2H] . . . . . . 7 . . % . . . . 51795 1 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 51795 1 4 'Calcium Chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 51795 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 51795 _Sample_condition_list.ID 1 _Sample_condition_list.Name Conditions-1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 51795 1 pH 7 . pH 51795 1 pressure 1 . atm 51795 1 temperature 303 . K 51795 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51795 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51795 1 'data analysis' . 51795 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51795 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker-800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51795 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Bruker-600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51795 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51795 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51795 1 3 '3D HN(CA)CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51795 1 4 '3D 13C-detected N-CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51795 1 5 '2D 13C-detected N-CO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51795 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 51795 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.7 na indirect . . . . . . 51795 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51795 1 N 15 water protons . . . . ppm 4.7 na indirect . . . . . . 51795 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 51795 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shift-1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 51795 1 2 '3D HNCACB' . . . 51795 1 3 '3D HN(CA)CO' . . . 51795 1 5 '2D 13C-detected N-CO' . . . 51795 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51795 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 2 2 TYR C C 13 174.330 0.003 . 1 . . . . . 3 TYR C . 51795 1 2 . 1 . 1 2 2 TYR N N 15 123.537 0.000 . 1 . . . . . 3 TYR N . 51795 1 3 . 1 . 1 3 3 PRO C C 13 176.813 0.008 . 1 . . . . . 4 PRO C . 51795 1 4 . 1 . 1 3 3 PRO CA C 13 63.524 0.000 . 1 . . . . . 4 PRO CA . 51795 1 5 . 1 . 1 3 3 PRO CB C 13 31.680 0.000 . 1 . . . . . 4 PRO CB . 51795 1 6 . 1 . 1 3 3 PRO CG C 13 26.855 0.000 . 1 . . . . . 4 PRO CG . 51795 1 7 . 1 . 1 3 3 PRO CD C 13 50.618 0.000 . 1 . . . . . 4 PRO CD . 51795 1 8 . 1 . 1 3 3 PRO N N 15 138.627 0.013 . 1 . . . . . 4 PRO N . 51795 1 9 . 1 . 1 4 4 GLY H H 1 7.560 0.000 . 1 . . . . . 5 GLY H . 51795 1 10 . 1 . 1 4 4 GLY C C 13 173.153 0.002 . 1 . . . . . 5 GLY C . 51795 1 11 . 1 . 1 4 4 GLY CA C 13 45.082 0.000 . 1 . . . . . 5 GLY CA . 51795 1 12 . 1 . 1 4 4 GLY N N 15 108.850 0.005 . 1 . . . . . 5 GLY N . 51795 1 13 . 1 . 1 5 5 TYR H H 1 7.571 0.000 . 1 . . . . . 6 TYR H . 51795 1 14 . 1 . 1 5 5 TYR C C 13 173.084 0.002 . 1 . . . . . 6 TYR C . 51795 1 15 . 1 . 1 5 5 TYR CA C 13 55.335 0.000 . 1 . . . . . 6 TYR CA . 51795 1 16 . 1 . 1 5 5 TYR CB C 13 37.958 0.000 . 1 . . . . . 6 TYR CB . 51795 1 17 . 1 . 1 5 5 TYR N N 15 121.283 0.004 . 1 . . . . . 6 TYR N . 51795 1 18 . 1 . 1 6 6 PRO C C 13 173.813 0.004 . 1 . . . . . 7 PRO C . 51795 1 19 . 1 . 1 6 6 PRO N N 15 139.424 0.011 . 1 . . . . . 7 PRO N . 51795 1 20 . 1 . 1 7 7 PRO C C 13 174.797 0.003 . 1 . . . . . 8 PRO C . 51795 1 21 . 1 . 1 7 7 PRO N N 15 136.659 0.017 . 1 . . . . . 8 PRO N . 51795 1 22 . 1 . 1 8 8 PRO C C 13 174.322 0.006 . 1 . . . . . 9 PRO C . 51795 1 23 . 1 . 1 8 8 PRO N N 15 137.040 0.011 . 1 . . . . . 9 PRO N . 51795 1 24 . 1 . 1 9 9 PRO C C 13 177.666 0.007 . 1 . . . . . 10 PRO C . 51795 1 25 . 1 . 1 9 9 PRO CA C 13 63.662 0.000 . 1 . . . . . 10 PRO CA . 51795 1 26 . 1 . 1 9 9 PRO CB C 13 31.523 0.000 . 1 . . . . . 10 PRO CB . 51795 1 27 . 1 . 1 9 9 PRO N N 15 136.811 0.018 . 1 . . . . . 10 PRO N . 51795 1 28 . 1 . 1 10 10 GLY H H 1 8.358 0.000 . 1 . . . . . 11 GLY H . 51795 1 29 . 1 . 1 10 10 GLY C C 13 174.641 0.000 . 1 . . . . . 11 GLY C . 51795 1 30 . 1 . 1 10 10 GLY CA C 13 45.215 0.000 . 1 . . . . . 11 GLY CA . 51795 1 31 . 1 . 1 10 10 GLY N N 15 110.150 0.006 . 1 . . . . . 11 GLY N . 51795 1 32 . 1 . 1 11 11 GLY H H 1 7.959 0.000 . 1 . . . . . 12 GLY H . 51795 1 33 . 1 . 1 11 11 GLY C C 13 173.173 0.000 . 1 . . . . . 12 GLY C . 51795 1 34 . 1 . 1 11 11 GLY CA C 13 44.549 0.000 . 1 . . . . . 12 GLY CA . 51795 1 35 . 1 . 1 11 11 GLY N N 15 109.128 0.000 . 1 . . . . . 12 GLY N . 51795 1 36 . 1 . 1 12 12 TYR H H 1 8.003 0.000 . 1 . . . . . 13 TYR H . 51795 1 37 . 1 . 1 12 12 TYR C C 13 173.829 0.005 . 1 . . . . . 13 TYR C . 51795 1 38 . 1 . 1 12 12 TYR CA C 13 56.534 0.000 . 1 . . . . . 13 TYR CA . 51795 1 39 . 1 . 1 12 12 TYR CB C 13 37.692 0.000 . 1 . . . . . 13 TYR CB . 51795 1 40 . 1 . 1 12 12 TYR N N 15 120.445 0.023 . 1 . . . . . 13 TYR N . 51795 1 41 . 1 . 1 13 13 PRO C C 13 174.525 0.007 . 1 . . . . . 14 PRO C . 51795 1 42 . 1 . 1 13 13 PRO N N 15 139.109 0.017 . 1 . . . . . 14 PRO N . 51795 1 43 . 1 . 1 14 14 PRO C C 13 176.423 0.004 . 1 . . . . . 15 PRO C . 51795 1 44 . 1 . 1 14 14 PRO CA C 13 62.992 0.000 . 1 . . . . . 15 PRO CA . 51795 1 45 . 1 . 1 14 14 PRO CB C 13 31.836 0.000 . 1 . . . . . 15 PRO CB . 51795 1 46 . 1 . 1 14 14 PRO CG C 13 27.106 0.000 . 1 . . . . . 15 PRO CG . 51795 1 47 . 1 . 1 14 14 PRO CD C 13 50.408 0.000 . 1 . . . . . 15 PRO CD . 51795 1 48 . 1 . 1 14 14 PRO N N 15 135.828 0.039 . 1 . . . . . 15 PRO N . 51795 1 49 . 1 . 1 15 15 ALA H H 1 8.113 0.000 . 1 . . . . . 16 ALA H . 51795 1 50 . 1 . 1 15 15 ALA C C 13 176.910 0.006 . 1 . . . . . 16 ALA C . 51795 1 51 . 1 . 1 15 15 ALA CA C 13 52.073 0.000 . 1 . . . . . 16 ALA CA . 51795 1 52 . 1 . 1 15 15 ALA CB C 13 19.249 0.000 . 1 . . . . . 16 ALA CB . 51795 1 53 . 1 . 1 15 15 ALA N N 15 124.452 0.016 . 1 . . . . . 16 ALA N . 51795 1 54 . 1 . 1 16 16 ALA H H 1 8.075 0.000 . 1 . . . . . 17 ALA H . 51795 1 55 . 1 . 1 16 16 ALA C C 13 175.576 0.003 . 1 . . . . . 17 ALA C . 51795 1 56 . 1 . 1 16 16 ALA CA C 13 50.209 0.000 . 1 . . . . . 17 ALA CA . 51795 1 57 . 1 . 1 16 16 ALA CB C 13 17.984 0.000 . 1 . . . . . 17 ALA CB . 51795 1 58 . 1 . 1 16 16 ALA N N 15 125.190 0.010 . 1 . . . . . 17 ALA N . 51795 1 59 . 1 . 1 17 17 PRO C C 13 177.714 0.001 . 1 . . . . . 18 PRO C . 51795 1 60 . 1 . 1 17 17 PRO N N 15 136.883 0.007 . 1 . . . . . 18 PRO N . 51795 1 61 . 1 . 1 18 18 GLY C C 13 174.661 0.000 . 1 . . . . . 19 GLY C . 51795 1 62 . 1 . 1 18 18 GLY CA C 13 45.129 0.000 . 1 . . . . . 19 GLY CA . 51795 1 63 . 1 . 1 18 18 GLY N N 15 110.526 0.004 . 1 . . . . . 19 GLY N . 51795 1 64 . 1 . 1 19 19 GLY H H 1 8.105 0.000 . 1 . . . . . 20 GLY H . 51795 1 65 . 1 . 1 19 19 GLY C C 13 174.259 0.007 . 1 . . . . . 20 GLY C . 51795 1 66 . 1 . 1 19 19 GLY CA C 13 44.929 0.000 . 1 . . . . . 20 GLY CA . 51795 1 67 . 1 . 1 19 19 GLY N N 15 109.193 0.000 . 1 . . . . . 20 GLY N . 51795 1 68 . 1 . 1 20 20 GLY H H 1 7.937 0.000 . 1 . . . . . 21 GLY H . 51795 1 69 . 1 . 1 20 20 GLY C C 13 171.930 0.012 . 1 . . . . . 21 GLY C . 51795 1 70 . 1 . 1 20 20 GLY CA C 13 44.483 0.000 . 1 . . . . . 21 GLY CA . 51795 1 71 . 1 . 1 20 20 GLY N N 15 109.414 0.010 . 1 . . . . . 21 GLY N . 51795 1 72 . 1 . 1 21 21 PRO C C 13 176.989 0.009 . 1 . . . . . 22 PRO C . 51795 1 73 . 1 . 1 21 21 PRO N N 15 134.522 0.003 . 1 . . . . . 22 PRO N . 51795 1 74 . 1 . 1 22 22 TRP C C 13 176.998 0.010 . 1 . . . . . 23 TRP C . 51795 1 75 . 1 . 1 22 22 TRP CA C 13 57.199 0.000 . 1 . . . . . 23 TRP CA . 51795 1 76 . 1 . 1 22 22 TRP CB C 13 28.903 0.000 . 1 . . . . . 23 TRP CB . 51795 1 77 . 1 . 1 22 22 TRP N N 15 121.411 0.016 . 1 . . . . . 23 TRP N . 51795 1 78 . 1 . 1 23 23 GLY H H 1 8.016 0.000 . 1 . . . . . 24 GLY H . 51795 1 79 . 1 . 1 23 23 GLY C C 13 174.500 0.003 . 1 . . . . . 24 GLY C . 51795 1 80 . 1 . 1 23 23 GLY CA C 13 45.481 0.000 . 1 . . . . . 24 GLY CA . 51795 1 81 . 1 . 1 23 23 GLY N N 15 111.825 0.020 . 1 . . . . . 24 GLY N . 51795 1 82 . 1 . 1 24 24 GLY H H 1 7.512 0.000 . 1 . . . . . 25 GLY H . 51795 1 83 . 1 . 1 24 24 GLY C C 13 173.630 0.004 . 1 . . . . . 25 GLY C . 51795 1 84 . 1 . 1 24 24 GLY CA C 13 45.015 0.000 . 1 . . . . . 25 GLY CA . 51795 1 85 . 1 . 1 24 24 GLY N N 15 108.708 0.004 . 1 . . . . . 25 GLY N . 51795 1 86 . 1 . 1 25 25 ALA H H 1 7.792 0.000 . 1 . . . . . 26 ALA H . 51795 1 87 . 1 . 1 25 25 ALA C C 13 177.038 0.000 . 1 . . . . . 26 ALA C . 51795 1 88 . 1 . 1 25 25 ALA CA C 13 52.273 0.000 . 1 . . . . . 26 ALA CA . 51795 1 89 . 1 . 1 25 25 ALA CB C 13 19.249 0.000 . 1 . . . . . 26 ALA CB . 51795 1 90 . 1 . 1 25 25 ALA N N 15 123.966 0.005 . 1 . . . . . 26 ALA N . 51795 1 91 . 1 . 1 26 26 ALA H H 1 8.022 0.000 . 1 . . . . . 27 ALA H . 51795 1 92 . 1 . 1 26 26 ALA C C 13 176.645 0.006 . 1 . . . . . 27 ALA C . 51795 1 93 . 1 . 1 26 26 ALA CA C 13 52.273 0.000 . 1 . . . . . 27 ALA CA . 51795 1 94 . 1 . 1 26 26 ALA CB C 13 19.049 0.000 . 1 . . . . . 27 ALA CB . 51795 1 95 . 1 . 1 26 26 ALA N N 15 123.131 0.019 . 1 . . . . . 27 ALA N . 51795 1 96 . 1 . 1 27 27 TYR H H 1 7.689 0.000 . 1 . . . . . 28 TYR H . 51795 1 97 . 1 . 1 27 27 TYR C C 13 173.009 0.009 . 1 . . . . . 28 TYR C . 51795 1 98 . 1 . 1 27 27 TYR CA C 13 55.202 0.000 . 1 . . . . . 28 TYR CA . 51795 1 99 . 1 . 1 27 27 TYR CB C 13 38.091 0.000 . 1 . . . . . 28 TYR CB . 51795 1 100 . 1 . 1 27 27 TYR N N 15 119.968 0.026 . 1 . . . . . 28 TYR N . 51795 1 101 . 1 . 1 28 28 PRO C C 13 173.984 0.010 . 1 . . . . . 29 PRO C . 51795 1 102 . 1 . 1 28 28 PRO N N 15 138.456 0.036 . 1 . . . . . 29 PRO N . 51795 1 103 . 1 . 1 29 29 PRO C C 13 174.236 0.007 . 1 . . . . . 30 PRO C . 51795 1 104 . 1 . 1 29 29 PRO N N 15 136.895 0.035 . 1 . . . . . 30 PRO N . 51795 1 105 . 1 . 1 30 30 PRO C C 13 174.774 0.006 . 1 . . . . . 31 PRO C . 51795 1 106 . 1 . 1 30 30 PRO N N 15 137.056 0.030 . 1 . . . . . 31 PRO N . 51795 1 107 . 1 . 1 31 31 PRO C C 13 176.806 0.011 . 1 . . . . . 32 PRO C . 51795 1 108 . 1 . 1 31 31 PRO CA C 13 62.925 0.000 . 1 . . . . . 32 PRO CA . 51795 1 109 . 1 . 1 31 31 PRO CB C 13 31.833 0.000 . 1 . . . . . 32 PRO CB . 51795 1 110 . 1 . 1 31 31 PRO CG C 13 27.039 0.000 . 1 . . . . . 32 PRO CG . 51795 1 111 . 1 . 1 31 31 PRO CD C 13 50.209 0.000 . 1 . . . . . 32 PRO CD . 51795 1 112 . 1 . 1 31 31 PRO N N 15 135.766 0.037 . 1 . . . . . 32 PRO N . 51795 1 113 . 1 . 1 32 32 SER H H 1 8.130 0.000 . 1 . . . . . 33 SER H . 51795 1 114 . 1 . 1 32 32 SER C C 13 174.053 0.014 . 1 . . . . . 33 SER C . 51795 1 115 . 1 . 1 32 32 SER CA C 13 58.198 0.000 . 1 . . . . . 33 SER CA . 51795 1 116 . 1 . 1 32 32 SER CB C 13 63.924 0.000 . 1 . . . . . 33 SER CB . 51795 1 117 . 1 . 1 32 32 SER N N 15 116.349 0.117 . 1 . . . . . 33 SER N . 51795 1 118 . 1 . 1 33 33 MET H H 1 8.122 0.000 . 1 . . . . . 34 MET H . 51795 1 119 . 1 . 1 33 33 MET C C 13 173.578 0.026 . 1 . . . . . 34 MET C . 51795 1 120 . 1 . 1 33 33 MET CA C 13 53.138 0.000 . 1 . . . . . 34 MET CA . 51795 1 121 . 1 . 1 33 33 MET CB C 13 32.565 0.000 . 1 . . . . . 34 MET CB . 51795 1 122 . 1 . 1 33 33 MET N N 15 123.943 0.068 . 1 . . . . . 34 MET N . 51795 1 123 . 1 . 1 34 34 PRO N N 15 139.400 0.046 . 1 . . . . . 35 PRO N . 51795 1 124 . 1 . 1 35 35 PRO C C 13 176.753 0.012 . 1 . . . . . 36 PRO C . 51795 1 125 . 1 . 1 35 35 PRO CA C 13 62.992 0.000 . 1 . . . . . 36 PRO CA . 51795 1 126 . 1 . 1 35 35 PRO CB C 13 31.601 0.000 . 1 . . . . . 36 PRO CB . 51795 1 127 . 1 . 1 35 35 PRO N N 15 135.790 0.000 . 1 . . . . . 36 PRO N . 51795 1 128 . 1 . 1 36 36 ILE H H 1 8.013 0.000 . 1 . . . . . 37 ILE H . 51795 1 129 . 1 . 1 36 36 ILE C C 13 176.696 0.007 . 1 . . . . . 37 ILE C . 51795 1 130 . 1 . 1 36 36 ILE CA C 13 61.194 0.000 . 1 . . . . . 37 ILE CA . 51795 1 131 . 1 . 1 36 36 ILE CB C 13 38.957 0.000 . 1 . . . . . 37 ILE CB . 51795 1 132 . 1 . 1 36 36 ILE CD1 C 13 17.214 0.000 . 1 . . . . . 37 ILE CD1 . 51795 1 133 . 1 . 1 36 36 ILE N N 15 121.462 0.061 . 1 . . . . . 37 ILE N . 51795 1 134 . 1 . 1 37 37 GLY H H 1 8.304 0.000 . 1 . . . . . 38 GLY H . 51795 1 135 . 1 . 1 37 37 GLY C C 13 174.071 0.023 . 1 . . . . . 38 GLY C . 51795 1 136 . 1 . 1 37 37 GLY CA C 13 45.149 0.000 . 1 . . . . . 38 GLY CA . 51795 1 137 . 1 . 1 37 37 GLY N N 15 113.455 0.023 . 1 . . . . . 38 GLY N . 51795 1 138 . 1 . 1 38 38 LEU H H 1 7.988 0.000 . 1 . . . . . 39 LEU H . 51795 1 139 . 1 . 1 38 38 LEU C C 13 177.090 0.013 . 1 . . . . . 39 LEU C . 51795 1 140 . 1 . 1 38 38 LEU CA C 13 55.335 0.000 . 1 . . . . . 39 LEU CA . 51795 1 141 . 1 . 1 38 38 LEU CB C 13 42.419 0.000 . 1 . . . . . 39 LEU CB . 51795 1 142 . 1 . 1 38 38 LEU N N 15 122.535 0.027 . 1 . . . . . 39 LEU N . 51795 1 143 . 1 . 1 39 39 ASP H H 1 8.228 0.000 . 1 . . . . . 40 ASP H . 51795 1 144 . 1 . 1 39 39 ASP C C 13 175.875 0.050 . 1 . . . . . 40 ASP C . 51795 1 145 . 1 . 1 39 39 ASP CA C 13 54.403 0.000 . 1 . . . . . 40 ASP CA . 51795 1 146 . 1 . 1 39 39 ASP CB C 13 40.821 0.000 . 1 . . . . . 40 ASP CB . 51795 1 147 . 1 . 1 39 39 ASP N N 15 120.781 0.099 . 1 . . . . . 40 ASP N . 51795 1 148 . 1 . 1 40 40 ASN H H 1 8.130 0.000 . 1 . . . . . 41 ASN H . 51795 1 149 . 1 . 1 40 40 ASN C C 13 175.123 0.000 . 1 . . . . . 41 ASN C . 51795 1 150 . 1 . 1 40 40 ASN CA C 13 53.604 0.000 . 1 . . . . . 41 ASN CA . 51795 1 151 . 1 . 1 40 40 ASN CB C 13 38.690 0.000 . 1 . . . . . 41 ASN CB . 51795 1 152 . 1 . 1 40 40 ASN N N 15 119.279 0.051 . 1 . . . . . 41 ASN N . 51795 1 153 . 1 . 1 41 41 VAL H H 1 7.854 0.000 . 1 . . . . . 42 VAL H . 51795 1 154 . 1 . 1 41 41 VAL C C 13 176.033 0.003 . 1 . . . . . 42 VAL C . 51795 1 155 . 1 . 1 41 41 VAL CA C 13 62.725 0.000 . 1 . . . . . 42 VAL CA . 51795 1 156 . 1 . 1 41 41 VAL CB C 13 32.498 0.000 . 1 . . . . . 42 VAL CB . 51795 1 157 . 1 . 1 41 41 VAL CG1 C 13 20.654 0.000 . 1 . . . . . 42 VAL CG1 . 51795 1 158 . 1 . 1 41 41 VAL N N 15 120.686 0.001 . 1 . . . . . 42 VAL N . 51795 1 159 . 1 . 1 42 42 ALA H H 1 8.203 0.000 . 1 . . . . . 43 ALA H . 51795 1 160 . 1 . 1 42 42 ALA C C 13 177.919 0.000 . 1 . . . . . 43 ALA C . 51795 1 161 . 1 . 1 42 42 ALA CA C 13 52.805 0.000 . 1 . . . . . 43 ALA CA . 51795 1 162 . 1 . 1 42 42 ALA CB C 13 18.916 0.000 . 1 . . . . . 43 ALA CB . 51795 1 163 . 1 . 1 42 42 ALA N N 15 127.450 0.041 . 1 . . . . . 43 ALA N . 51795 1 164 . 1 . 1 43 43 THR H H 1 7.820 0.000 . 1 . . . . . 44 THR H . 51795 1 165 . 1 . 1 43 43 THR C C 13 174.309 0.000 . 1 . . . . . 44 THR C . 51795 1 166 . 1 . 1 43 43 THR CA C 13 62.259 0.000 . 1 . . . . . 44 THR CA . 51795 1 167 . 1 . 1 43 43 THR CB C 13 69.849 0.000 . 1 . . . . . 44 THR CB . 51795 1 168 . 1 . 1 43 43 THR CG2 C 13 21.123 0.000 . 1 . . . . . 44 THR CG2 . 51795 1 169 . 1 . 1 43 43 THR N N 15 113.624 0.000 . 1 . . . . . 44 THR N . 51795 1 170 . 1 . 1 44 44 TYR H H 1 7.896 0.000 . 1 . . . . . 45 TYR H . 51795 1 171 . 1 . 1 44 44 TYR C C 13 175.490 0.000 . 1 . . . . . 45 TYR C . 51795 1 172 . 1 . 1 44 44 TYR CA C 13 57.799 0.000 . 1 . . . . . 45 TYR CA . 51795 1 173 . 1 . 1 44 44 TYR CB C 13 38.624 0.000 . 1 . . . . . 45 TYR CB . 51795 1 174 . 1 . 1 44 44 TYR N N 15 122.661 0.000 . 1 . . . . . 45 TYR N . 51795 1 175 . 1 . 1 45 45 ALA H H 1 8.086 0.000 . 1 . . . . . 46 ALA H . 51795 1 176 . 1 . 1 45 45 ALA C C 13 177.922 0.000 . 1 . . . . . 46 ALA C . 51795 1 177 . 1 . 1 45 45 ALA CA C 13 52.805 0.000 . 1 . . . . . 46 ALA CA . 51795 1 178 . 1 . 1 45 45 ALA CB C 13 18.783 0.000 . 1 . . . . . 46 ALA CB . 51795 1 179 . 1 . 1 45 45 ALA N N 15 126.478 0.001 . 1 . . . . . 46 ALA N . 51795 1 180 . 1 . 1 46 46 GLY H H 1 7.705 0.000 . 1 . . . . . 47 GLY H . 51795 1 181 . 1 . 1 46 46 GLY C C 13 173.970 0.000 . 1 . . . . . 47 GLY C . 51795 1 182 . 1 . 1 46 46 GLY CA C 13 45.348 0.000 . 1 . . . . . 47 GLY CA . 51795 1 183 . 1 . 1 46 46 GLY N N 15 108.171 0.000 . 1 . . . . . 47 GLY N . 51795 1 184 . 1 . 1 47 47 GLN H H 1 7.861 0.000 . 1 . . . . . 48 GLN H . 51795 1 185 . 1 . 1 47 47 GLN C C 13 175.661 0.005 . 1 . . . . . 48 GLN C . 51795 1 186 . 1 . 1 47 47 GLN CA C 13 56.201 0.000 . 1 . . . . . 48 GLN CA . 51795 1 187 . 1 . 1 47 47 GLN CB C 13 29.169 0.000 . 1 . . . . . 48 GLN CB . 51795 1 188 . 1 . 1 47 47 GLN N N 15 120.129 0.000 . 1 . . . . . 48 GLN N . 51795 1 189 . 1 . 1 48 48 PHE H H 1 8.085 0.000 . 1 . . . . . 49 PHE H . 51795 1 190 . 1 . 1 48 48 PHE C C 13 175.237 0.006 . 1 . . . . . 49 PHE C . 51795 1 191 . 1 . 1 48 48 PHE CA C 13 57.599 0.000 . 1 . . . . . 49 PHE CA . 51795 1 192 . 1 . 1 48 48 PHE CB C 13 39.223 0.000 . 1 . . . . . 49 PHE CB . 51795 1 193 . 1 . 1 48 48 PHE N N 15 121.330 0.167 . 1 . . . . . 49 PHE N . 51795 1 194 . 1 . 1 49 49 ASN C C 13 174.798 0.033 . 1 . . . . . 50 ASN C . 51795 1 195 . 1 . 1 49 49 ASN N N 15 121.144 0.077 . 1 . . . . . 50 ASN N . 51795 1 196 . 1 . 1 50 50 GLN C C 13 175.303 0.016 . 1 . . . . . 51 GLN C . 51795 1 197 . 1 . 1 50 50 GLN CA C 13 56.134 0.000 . 1 . . . . . 51 GLN CA . 51795 1 198 . 1 . 1 50 50 GLN CB C 13 28.865 0.000 . 1 . . . . . 51 GLN CB . 51795 1 199 . 1 . 1 50 50 GLN N N 15 121.275 0.011 . 1 . . . . . 51 GLN N . 51795 1 200 . 1 . 1 51 51 ASP H H 1 8.114 0.000 . 1 . . . . . 52 ASP H . 51795 1 201 . 1 . 1 51 51 ASP C C 13 176.061 0.017 . 1 . . . . . 52 ASP C . 51795 1 202 . 1 . 1 51 51 ASP CA C 13 54.203 0.000 . 1 . . . . . 52 ASP CA . 51795 1 203 . 1 . 1 51 51 ASP CB C 13 40.821 0.000 . 1 . . . . . 52 ASP CB . 51795 1 204 . 1 . 1 51 51 ASP N N 15 121.684 0.092 . 1 . . . . . 52 ASP N . 51795 1 205 . 1 . 1 52 52 TRP H H 1 7.820 0.000 . 1 . . . . . 53 TRP H . 51795 1 206 . 1 . 1 52 52 TRP C C 13 176.167 0.008 . 1 . . . . . 53 TRP C . 51795 1 207 . 1 . 1 52 52 TRP CA C 13 57.266 0.000 . 1 . . . . . 53 TRP CA . 51795 1 208 . 1 . 1 52 52 TRP CB C 13 29.036 0.000 . 1 . . . . . 53 TRP CB . 51795 1 209 . 1 . 1 52 52 TRP N N 15 122.363 0.024 . 1 . . . . . 53 TRP N . 51795 1 210 . 1 . 1 53 53 SER H H 1 7.859 0.000 . 1 . . . . . 54 SER H . 51795 1 211 . 1 . 1 53 53 SER C C 13 173.570 0.002 . 1 . . . . . 54 SER C . 51795 1 212 . 1 . 1 53 53 SER CA C 13 58.664 0.000 . 1 . . . . . 54 SER CA . 51795 1 213 . 1 . 1 53 53 SER CB C 13 63.791 0.000 . 1 . . . . . 54 SER CB . 51795 1 214 . 1 . 1 53 53 SER N N 15 117.362 0.085 . 1 . . . . . 54 SER N . 51795 1 215 . 1 . 1 54 54 HIS H H 1 7.878 0.000 . 1 . . . . . 55 HIS H . 51795 1 216 . 1 . 1 54 54 HIS C C 13 172.981 0.006 . 1 . . . . . 55 HIS C . 51795 1 217 . 1 . 1 54 54 HIS N N 15 122.590 0.038 . 1 . . . . . 55 HIS N . 51795 1 218 . 1 . 1 55 55 PRO C C 13 176.775 0.011 . 1 . . . . . 56 PRO C . 51795 1 219 . 1 . 1 55 55 PRO CA C 13 63.458 0.000 . 1 . . . . . 56 PRO CA . 51795 1 220 . 1 . 1 55 55 PRO CB C 13 31.836 0.000 . 1 . . . . . 56 PRO CB . 51795 1 221 . 1 . 1 55 55 PRO CG C 13 27.283 0.000 . 1 . . . . . 56 PRO CG . 51795 1 222 . 1 . 1 55 55 PRO CD C 13 50.404 0.000 . 1 . . . . . 56 PRO CD . 51795 1 223 . 1 . 1 55 55 PRO N N 15 138.447 0.037 . 1 . . . . . 56 PRO N . 51795 1 224 . 1 . 1 56 56 GLN H H 1 8.494 0.000 . 1 . . . . . 57 GLN H . 51795 1 225 . 1 . 1 56 56 GLN C C 13 175.534 0.000 . 1 . . . . . 57 GLN C . 51795 1 226 . 1 . 1 56 56 GLN CA C 13 55.934 0.000 . 1 . . . . . 57 GLN CA . 51795 1 227 . 1 . 1 56 56 GLN CB C 13 29.236 0.000 . 1 . . . . . 57 GLN CB . 51795 1 228 . 1 . 1 56 56 GLN N N 15 121.322 0.003 . 1 . . . . . 57 GLN N . 51795 1 229 . 1 . 1 57 57 PHE H H 1 8.013 0.000 . 1 . . . . . 58 PHE H . 51795 1 230 . 1 . 1 57 57 PHE C C 13 175.374 0.002 . 1 . . . . . 58 PHE C . 51795 1 231 . 1 . 1 57 57 PHE CA C 13 57.562 0.000 . 1 . . . . . 58 PHE CA . 51795 1 232 . 1 . 1 57 57 PHE CB C 13 39.622 0.000 . 1 . . . . . 58 PHE CB . 51795 1 233 . 1 . 1 57 57 PHE N N 15 121.328 0.007 . 1 . . . . . 58 PHE N . 51795 1 234 . 1 . 1 58 58 GLU H H 1 8.193 0.000 . 1 . . . . . 59 GLU H . 51795 1 235 . 1 . 1 58 58 GLU C C 13 175.086 0.000 . 1 . . . . . 59 GLU C . 51795 1 236 . 1 . 1 58 58 GLU CA C 13 56.800 0.000 . 1 . . . . . 59 GLU CA . 51795 1 237 . 1 . 1 58 58 GLU CB C 13 30.168 0.000 . 1 . . . . . 59 GLU CB . 51795 1 238 . 1 . 1 58 58 GLU N N 15 123.602 0.009 . 1 . . . . . 59 GLU N . 51795 1 239 . 1 . 1 59 59 LYS H H 1 7.764 0.000 . 1 . . . . . 60 LYS H . 51795 1 240 . 1 . 1 59 59 LYS C C 13 181.049 0.000 . 1 . . . . . 60 LYS C . 51795 1 241 . 1 . 1 59 59 LYS CA C 13 57.732 0.000 . 1 . . . . . 60 LYS CA . 51795 1 242 . 1 . 1 59 59 LYS CB C 13 33.497 0.000 . 1 . . . . . 60 LYS CB . 51795 1 243 . 1 . 1 59 59 LYS N N 15 128.002 0.030 . 1 . . . . . 60 LYS N . 51795 1 stop_ save_