data_52829 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52829 _Entry.Title ; SN2 (141-204) from SNAP25 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-12 _Entry.Accession_date 2025-01-12 _Entry.Last_release_date 2025-01-13 _Entry.Original_release_date 2025-01-13 _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 Katelyn Kraichely . N. . 0000-0002-9674-3583 52829 2 Connor Sandall . R. . . 52829 3 Binyong Liang . . . . 52829 4 Volker Kiessling . . . . 52829 5 Lukas Tamm . K. . . 52829 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52829 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 52829 '15N chemical shifts' 64 52829 '1H chemical shifts' 64 52829 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 . . 2025-04-08 2025-01-12 update BMRB 'update entry citation' 52829 1 . . 2025-01-28 2025-01-12 original author 'original release' 52829 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52828 'Functionally Distinct SNARE Motifs of SNAP25 Cooperate in SNARE Assembly and Membrane Fusion: SN1' 52829 BMRB 52830 'Functionally Distinct SNARE Motifs of SNAP25 Cooperate in SNARE Assembly and Membrane Fusion: SNAP25-4S' 52829 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52829 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39982442 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Functionally distinct SNARE motifs of SNAP25 cooperate in SNARE assembly and membrane fusion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 124 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 637 _Citation.Page_last 650 _Citation.Year 2025 _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 Katelyn Kraichely . N. . . 52829 1 2 Connor Sandall . R. . . 52829 1 3 Binyong Liang . . . . 52829 1 4 Volker Kiessling . . . . 52829 1 5 Lukas Tamm . K. . . 52829 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52829 _Assembly.ID 1 _Assembly.Name SN2 _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 SN2 1 $entity_1 . . yes native no no . . . 52829 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52829 _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 ; ARENEMDENLEQVSDIIGNL RHMALDMGNEIDTQNRQIDR IMEKADSNKTRIDEANQRAT KMLG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 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_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 1 141 ALA . 52829 1 2 142 ARG . 52829 1 3 143 GLU . 52829 1 4 144 ASN . 52829 1 5 145 GLU . 52829 1 6 146 MET . 52829 1 7 147 ASP . 52829 1 8 148 GLU . 52829 1 9 149 ASN . 52829 1 10 150 LEU . 52829 1 11 151 GLU . 52829 1 12 152 GLN . 52829 1 13 153 VAL . 52829 1 14 154 SER . 52829 1 15 155 ASP . 52829 1 16 156 ILE . 52829 1 17 157 ILE . 52829 1 18 158 GLY . 52829 1 19 159 ASN . 52829 1 20 160 LEU . 52829 1 21 161 ARG . 52829 1 22 162 HIS . 52829 1 23 163 MET . 52829 1 24 164 ALA . 52829 1 25 165 LEU . 52829 1 26 166 ASP . 52829 1 27 167 MET . 52829 1 28 168 GLY . 52829 1 29 169 ASN . 52829 1 30 170 GLU . 52829 1 31 171 ILE . 52829 1 32 172 ASP . 52829 1 33 173 THR . 52829 1 34 174 GLN . 52829 1 35 175 ASN . 52829 1 36 176 ARG . 52829 1 37 177 GLN . 52829 1 38 178 ILE . 52829 1 39 179 ASP . 52829 1 40 180 ARG . 52829 1 41 181 ILE . 52829 1 42 182 MET . 52829 1 43 183 GLU . 52829 1 44 184 LYS . 52829 1 45 185 ALA . 52829 1 46 186 ASP . 52829 1 47 187 SER . 52829 1 48 188 ASN . 52829 1 49 189 LYS . 52829 1 50 190 THR . 52829 1 51 191 ARG . 52829 1 52 192 ILE . 52829 1 53 193 ASP . 52829 1 54 194 GLU . 52829 1 55 195 ALA . 52829 1 56 196 ASN . 52829 1 57 197 GLN . 52829 1 58 198 ARG . 52829 1 59 199 ALA . 52829 1 60 200 THR . 52829 1 61 201 LYS . 52829 1 62 202 MET . 52829 1 63 203 LEU . 52829 1 64 204 GLY . 52829 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 . ALA 1 1 52829 1 . ARG 2 2 52829 1 . GLU 3 3 52829 1 . ASN 4 4 52829 1 . GLU 5 5 52829 1 . MET 6 6 52829 1 . ASP 7 7 52829 1 . GLU 8 8 52829 1 . ASN 9 9 52829 1 . LEU 10 10 52829 1 . GLU 11 11 52829 1 . GLN 12 12 52829 1 . VAL 13 13 52829 1 . SER 14 14 52829 1 . ASP 15 15 52829 1 . ILE 16 16 52829 1 . ILE 17 17 52829 1 . GLY 18 18 52829 1 . ASN 19 19 52829 1 . LEU 20 20 52829 1 . ARG 21 21 52829 1 . HIS 22 22 52829 1 . MET 23 23 52829 1 . ALA 24 24 52829 1 . LEU 25 25 52829 1 . ASP 26 26 52829 1 . MET 27 27 52829 1 . GLY 28 28 52829 1 . ASN 29 29 52829 1 . GLU 30 30 52829 1 . ILE 31 31 52829 1 . ASP 32 32 52829 1 . THR 33 33 52829 1 . GLN 34 34 52829 1 . ASN 35 35 52829 1 . ARG 36 36 52829 1 . GLN 37 37 52829 1 . ILE 38 38 52829 1 . ASP 39 39 52829 1 . ARG 40 40 52829 1 . ILE 41 41 52829 1 . MET 42 42 52829 1 . GLU 43 43 52829 1 . LYS 44 44 52829 1 . ALA 45 45 52829 1 . ASP 46 46 52829 1 . SER 47 47 52829 1 . ASN 48 48 52829 1 . LYS 49 49 52829 1 . THR 50 50 52829 1 . ARG 51 51 52829 1 . ILE 52 52 52829 1 . ASP 53 53 52829 1 . GLU 54 54 52829 1 . ALA 55 55 52829 1 . ASN 56 56 52829 1 . GLN 57 57 52829 1 . ARG 58 58 52829 1 . ALA 59 59 52829 1 . THR 60 60 52829 1 . LYS 61 61 52829 1 . MET 62 62 52829 1 . LEU 63 63 52829 1 . GLY 64 64 52829 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 52829 _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 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 52829 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 52829 _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 . . pET28a . . . 52829 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52829 _Sample.ID 1 _Sample.Name 'SN2 Sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 SN2 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52829 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 52829 1 3 MES 'natural abundance' . . . . . . 10 . . mM . . . . 52829 1 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 52829 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52829 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 52829 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'SN2 sample conditions' _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' 150 . mM 52829 1 pH 6 . pH 52829 1 pressure 1 . atm 52829 1 temperature 298 . K 52829 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52829 _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 . 52829 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52829 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52829 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 52829 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52829 _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 . . . . . . . . . . . . . . . . . 52829 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52829 1 3 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52829 1 4 '3D HNCB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52829 1 5 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52829 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 52829 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'SN2 Reference set' _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 internal direct 0.251449530 . . . . . 52829 1 H 1 DSS 'methyl protons' . . . . ppm 0 na indirect 1 . . . . . 52829 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 52829 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 52829 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SN2 Chemical Shift List' _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' . . . 52829 1 2 '3D HNCO' . . . 52829 1 3 '3D HNCA' . . . 52829 1 4 '3D HNCB' . . . 52829 1 5 '3D HNCACO' . . . 52829 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 . . 52829 1 2 $software_2 . . 52829 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA H H 1 8.261 0.001 . 1 . . . . . 141 A H . 52829 1 2 . 1 . 1 1 1 ALA C C 13 177.757 0.005 . 1 . . . . . 141 A CO . 52829 1 3 . 1 . 1 1 1 ALA CA C 13 52.723 0.000 . 1 . . . . . 141 A CA . 52829 1 4 . 1 . 1 1 1 ALA CB C 13 19.237 0.000 . 1 . . . . . 141 A CB . 52829 1 5 . 1 . 1 1 1 ALA N N 15 126.621 0.040 . 1 . . . . . 141 A N . 52829 1 6 . 1 . 1 2 2 ARG H H 1 8.232 0.001 . 1 . . . . . 142 R H . 52829 1 7 . 1 . 1 2 2 ARG C C 13 176.589 0.008 . 1 . . . . . 142 R CO . 52829 1 8 . 1 . 1 2 2 ARG CA C 13 56.185 0.069 . 1 . . . . . 142 R CA . 52829 1 9 . 1 . 1 2 2 ARG CB C 13 30.710 0.000 . 1 . . . . . 142 R CB . 52829 1 10 . 1 . 1 2 2 ARG N N 15 120.552 0.017 . 1 . . . . . 142 R N . 52829 1 11 . 1 . 1 3 3 GLU H H 1 8.411 0.001 . 1 . . . . . 143 E H . 52829 1 12 . 1 . 1 3 3 GLU C C 13 176.404 0.012 . 1 . . . . . 143 E CO . 52829 1 13 . 1 . 1 3 3 GLU CA C 13 57.294 0.007 . 1 . . . . . 143 E CA . 52829 1 14 . 1 . 1 3 3 GLU CB C 13 30.112 0.081 . 1 . . . . . 143 E CB . 52829 1 15 . 1 . 1 3 3 GLU N N 15 122.240 0.024 . 1 . . . . . 143 E N . 52829 1 16 . 1 . 1 4 4 ASN H H 1 8.342 0.001 . 1 . . . . . 144 N H . 52829 1 17 . 1 . 1 4 4 ASN C C 13 175.164 0.012 . 1 . . . . . 144 N CO . 52829 1 18 . 1 . 1 4 4 ASN CA C 13 53.447 0.013 . 1 . . . . . 144 N CA . 52829 1 19 . 1 . 1 4 4 ASN CB C 13 38.907 0.016 . 1 . . . . . 144 N CB . 52829 1 20 . 1 . 1 4 4 ASN N N 15 118.928 0.018 . 1 . . . . . 144 N N . 52829 1 21 . 1 . 1 5 5 GLU H H 1 8.258 0.001 . 1 . . . . . 145 E H . 52829 1 22 . 1 . 1 5 5 GLU C C 13 176.462 0.012 . 1 . . . . . 145 E CO . 52829 1 23 . 1 . 1 5 5 GLU CA C 13 56.965 0.002 . 1 . . . . . 145 E CA . 52829 1 24 . 1 . 1 5 5 GLU CB C 13 30.053 0.011 . 1 . . . . . 145 E CB . 52829 1 25 . 1 . 1 5 5 GLU N N 15 121.528 0.021 . 1 . . . . . 145 E N . 52829 1 26 . 1 . 1 6 6 MET H H 1 8.247 0.001 . 1 . . . . . 146 M H . 52829 1 27 . 1 . 1 6 6 MET C C 13 175.903 0.017 . 1 . . . . . 146 M CO . 52829 1 28 . 1 . 1 6 6 MET CA C 13 55.609 0.056 . 1 . . . . . 146 M CA . 52829 1 29 . 1 . 1 6 6 MET CB C 13 32.936 0.041 . 1 . . . . . 146 M CB . 52829 1 30 . 1 . 1 6 6 MET N N 15 121.056 0.043 . 1 . . . . . 146 M N . 52829 1 31 . 1 . 1 7 7 ASP H H 1 8.217 0.001 . 1 . . . . . 147 D H . 52829 1 32 . 1 . 1 7 7 ASP C C 13 176.418 0.004 . 1 . . . . . 147 D CO . 52829 1 33 . 1 . 1 7 7 ASP CA C 13 54.467 0.004 . 1 . . . . . 147 D CA . 52829 1 34 . 1 . 1 7 7 ASP CB C 13 41.294 0.012 . 1 . . . . . 147 D CB . 52829 1 35 . 1 . 1 7 7 ASP N N 15 122.441 0.035 . 1 . . . . . 147 D N . 52829 1 36 . 1 . 1 8 8 GLU H H 1 8.393 0.003 . 1 . . . . . 148 E H . 52829 1 37 . 1 . 1 8 8 GLU C C 13 176.278 0.008 . 1 . . . . . 148 E CO . 52829 1 38 . 1 . 1 8 8 GLU CA C 13 57.035 0.017 . 1 . . . . . 148 E CA . 52829 1 39 . 1 . 1 8 8 GLU CB C 13 30.202 0.032 . 1 . . . . . 148 E CB . 52829 1 40 . 1 . 1 8 8 GLU N N 15 122.433 0.034 . 1 . . . . . 148 E N . 52829 1 41 . 1 . 1 9 9 ASN H H 1 8.470 0.001 . 1 . . . . . 149 N H . 52829 1 42 . 1 . 1 9 9 ASN C C 13 175.261 0.006 . 1 . . . . . 149 N CO . 52829 1 43 . 1 . 1 9 9 ASN CA C 13 53.395 0.024 . 1 . . . . . 149 N CA . 52829 1 44 . 1 . 1 9 9 ASN CB C 13 38.764 0.071 . 1 . . . . . 149 N CB . 52829 1 45 . 1 . 1 9 9 ASN N N 15 119.969 0.019 . 1 . . . . . 149 N N . 52829 1 46 . 1 . 1 10 10 LEU H H 1 8.081 0.001 . 1 . . . . . 150 L H . 52829 1 47 . 1 . 1 10 10 LEU C C 13 177.536 0.015 . 1 . . . . . 150 L CO . 52829 1 48 . 1 . 1 10 10 LEU CA C 13 55.520 0.036 . 1 . . . . . 150 L CA . 52829 1 49 . 1 . 1 10 10 LEU CB C 13 42.376 0.113 . 1 . . . . . 150 L CB . 52829 1 50 . 1 . 1 10 10 LEU N N 15 123.114 0.045 . 1 . . . . . 150 L N . 52829 1 51 . 1 . 1 11 11 GLU H H 1 8.269 0.003 . 1 . . . . . 151 E H . 52829 1 52 . 1 . 1 11 11 GLU C C 13 176.430 0.004 . 1 . . . . . 151 E CO . 52829 1 53 . 1 . 1 11 11 GLU CA C 13 56.899 0.000 . 1 . . . . . 151 E CA . 52829 1 54 . 1 . 1 11 11 GLU CB C 13 30.059 0.000 . 1 . . . . . 151 E CB . 52829 1 55 . 1 . 1 11 11 GLU N N 15 121.757 0.034 . 1 . . . . . 151 E N . 52829 1 56 . 1 . 1 12 12 GLN H H 1 8.258 0.001 . 1 . . . . . 152 Q H . 52829 1 57 . 1 . 1 12 12 GLN C C 13 176.012 0.002 . 1 . . . . . 152 Q CO . 52829 1 58 . 1 . 1 12 12 GLN CA C 13 55.669 0.022 . 1 . . . . . 152 Q CA . 52829 1 59 . 1 . 1 12 12 GLN CB C 13 29.123 0.022 . 1 . . . . . 152 Q CB . 52829 1 60 . 1 . 1 12 12 GLN N N 15 121.861 0.040 . 1 . . . . . 152 Q N . 52829 1 61 . 1 . 1 13 13 VAL H H 1 8.134 0.002 . 1 . . . . . 153 V H . 52829 1 62 . 1 . 1 13 13 VAL C C 13 176.194 0.004 . 1 . . . . . 153 V CO . 52829 1 63 . 1 . 1 13 13 VAL CA C 13 62.523 0.001 . 1 . . . . . 153 V CA . 52829 1 64 . 1 . 1 13 13 VAL CB C 13 32.736 0.067 . 1 . . . . . 153 V CB . 52829 1 65 . 1 . 1 13 13 VAL N N 15 121.952 0.050 . 1 . . . . . 153 V N . 52829 1 66 . 1 . 1 14 14 SER H H 1 8.293 0.002 . 1 . . . . . 154 S H . 52829 1 67 . 1 . 1 14 14 SER C C 13 174.362 0.009 . 1 . . . . . 154 S CO . 52829 1 68 . 1 . 1 14 14 SER CA C 13 58.501 0.012 . 1 . . . . . 154 S CA . 52829 1 69 . 1 . 1 14 14 SER CB C 13 64.008 0.005 . 1 . . . . . 154 S CB . 52829 1 70 . 1 . 1 14 14 SER N N 15 119.616 0.019 . 1 . . . . . 154 S N . 52829 1 71 . 1 . 1 15 15 ASP H H 1 8.310 0.001 . 1 . . . . . 155 D H . 52829 1 72 . 1 . 1 15 15 ASP C C 13 176.247 0.018 . 1 . . . . . 155 D CO . 52829 1 73 . 1 . 1 15 15 ASP CA C 13 54.507 0.009 . 1 . . . . . 155 D CA . 52829 1 74 . 1 . 1 15 15 ASP CB C 13 41.118 0.065 . 1 . . . . . 155 D CB . 52829 1 75 . 1 . 1 15 15 ASP N N 15 123.411 0.024 . 1 . . . . . 155 D N . 52829 1 76 . 1 . 1 16 16 ILE H H 1 7.962 0.000 . 1 . . . . . 156 I H . 52829 1 77 . 1 . 1 16 16 ILE C C 13 176.730 0.024 . 1 . . . . . 156 I CO . 52829 1 78 . 1 . 1 16 16 ILE CA C 13 61.898 0.000 . 1 . . . . . 156 I CA . 52829 1 79 . 1 . 1 16 16 ILE CB C 13 38.494 0.000 . 1 . . . . . 156 I CB . 52829 1 80 . 1 . 1 16 16 ILE N N 15 121.036 0.022 . 1 . . . . . 156 I N . 52829 1 81 . 1 . 1 17 17 ILE H H 1 8.006 0.000 . 1 . . . . . 157 I H . 52829 1 82 . 1 . 1 17 17 ILE C C 13 177.182 0.006 . 1 . . . . . 157 I CO . 52829 1 83 . 1 . 1 17 17 ILE CA C 13 61.877 0.003 . 1 . . . . . 157 I CA . 52829 1 84 . 1 . 1 17 17 ILE CB C 13 38.319 0.001 . 1 . . . . . 157 I CB . 52829 1 85 . 1 . 1 17 17 ILE N N 15 124.132 0.029 . 1 . . . . . 157 I N . 52829 1 86 . 1 . 1 18 18 GLY H H 1 8.326 0.001 . 1 . . . . . 158 G H . 52829 1 87 . 1 . 1 18 18 GLY C C 13 174.321 0.008 . 1 . . . . . 158 G CO . 52829 1 88 . 1 . 1 18 18 GLY CA C 13 45.714 0.002 . 1 . . . . . 158 G CA . 52829 1 89 . 1 . 1 18 18 GLY N N 15 112.222 0.016 . 1 . . . . . 158 G N . 52829 1 90 . 1 . 1 19 19 ASN H H 1 8.183 0.000 . 1 . . . . . 159 N H . 52829 1 91 . 1 . 1 19 19 ASN C C 13 175.603 0.012 . 1 . . . . . 159 N CO . 52829 1 92 . 1 . 1 19 19 ASN CA C 13 53.563 0.042 . 1 . . . . . 159 N CA . 52829 1 93 . 1 . 1 19 19 ASN CB C 13 38.812 0.018 . 1 . . . . . 159 N CB . 52829 1 94 . 1 . 1 19 19 ASN N N 15 119.482 0.018 . 1 . . . . . 159 N N . 52829 1 95 . 1 . 1 20 20 LEU H H 1 8.098 0.001 . 1 . . . . . 160 L H . 52829 1 96 . 1 . 1 20 20 LEU C C 13 177.690 0.010 . 1 . . . . . 160 L CO . 52829 1 97 . 1 . 1 20 20 LEU CA C 13 55.913 0.020 . 1 . . . . . 160 L CA . 52829 1 98 . 1 . 1 20 20 LEU CB C 13 42.189 0.007 . 1 . . . . . 160 L CB . 52829 1 99 . 1 . 1 20 20 LEU N N 15 122.635 0.034 . 1 . . . . . 160 L N . 52829 1 100 . 1 . 1 21 21 ARG H H 1 8.127 0.002 . 1 . . . . . 161 R H . 52829 1 101 . 1 . 1 21 21 ARG C C 13 176.356 0.008 . 1 . . . . . 161 R CO . 52829 1 102 . 1 . 1 21 21 ARG CA C 13 56.618 0.020 . 1 . . . . . 161 R CA . 52829 1 103 . 1 . 1 21 21 ARG CB C 13 30.560 0.000 . 1 . . . . . 161 R CB . 52829 1 104 . 1 . 1 21 21 ARG N N 15 121.181 0.051 . 1 . . . . . 161 R N . 52829 1 105 . 1 . 1 22 22 HIS H H 1 8.268 0.002 . 1 . . . . . 162 H H . 52829 1 106 . 1 . 1 22 22 HIS C C 13 174.901 0.017 . 1 . . . . . 162 H CO . 52829 1 107 . 1 . 1 22 22 HIS CA C 13 56.026 0.000 . 1 . . . . . 162 H CA . 52829 1 108 . 1 . 1 22 22 HIS CB C 13 29.598 0.148 . 1 . . . . . 162 H CB . 52829 1 109 . 1 . 1 22 22 HIS N N 15 120.059 0.021 . 1 . . . . . 162 H N . 52829 1 110 . 1 . 1 23 23 MET H H 1 8.195 0.000 . 1 . . . . . 163 M H . 52829 1 111 . 1 . 1 23 23 MET C C 13 175.737 0.006 . 1 . . . . . 163 M CO . 52829 1 112 . 1 . 1 23 23 MET CA C 13 55.719 0.066 . 1 . . . . . 163 M CA . 52829 1 113 . 1 . 1 23 23 MET CB C 13 33.001 0.020 . 1 . . . . . 163 M CB . 52829 1 114 . 1 . 1 23 23 MET N N 15 122.134 0.037 . 1 . . . . . 163 M N . 52829 1 115 . 1 . 1 24 24 ALA H H 1 8.205 0.000 . 1 . . . . . 164 A H . 52829 1 116 . 1 . 1 24 24 ALA C C 13 177.599 0.013 . 1 . . . . . 164 A CO . 52829 1 117 . 1 . 1 24 24 ALA CA C 13 52.543 0.021 . 1 . . . . . 164 A CA . 52829 1 118 . 1 . 1 24 24 ALA CB C 13 19.164 0.004 . 1 . . . . . 164 A CB . 52829 1 119 . 1 . 1 24 24 ALA N N 15 125.617 0.028 . 1 . . . . . 164 A N . 52829 1 120 . 1 . 1 25 25 LEU H H 1 8.095 0.001 . 1 . . . . . 165 L H . 52829 1 121 . 1 . 1 25 25 LEU C C 13 177.089 0.010 . 1 . . . . . 165 L CO . 52829 1 122 . 1 . 1 25 25 LEU CA C 13 55.331 0.048 . 1 . . . . . 165 L CA . 52829 1 123 . 1 . 1 25 25 LEU CB C 13 42.571 0.064 . 1 . . . . . 165 L CB . 52829 1 124 . 1 . 1 25 25 LEU N N 15 121.761 0.024 . 1 . . . . . 165 L N . 52829 1 125 . 1 . 1 26 26 ASP H H 1 8.230 0.001 . 1 . . . . . 166 D H . 52829 1 126 . 1 . 1 26 26 ASP C C 13 176.356 0.012 . 1 . . . . . 166 D CO . 52829 1 127 . 1 . 1 26 26 ASP CA C 13 54.243 0.022 . 1 . . . . . 166 D CA . 52829 1 128 . 1 . 1 26 26 ASP CB C 13 41.094 0.047 . 1 . . . . . 166 D CB . 52829 1 129 . 1 . 1 26 26 ASP N N 15 121.392 0.015 . 1 . . . . . 166 D N . 52829 1 130 . 1 . 1 27 27 MET H H 1 8.266 0.002 . 1 . . . . . 167 M H . 52829 1 131 . 1 . 1 27 27 MET C C 13 176.984 0.007 . 1 . . . . . 167 M CO . 52829 1 132 . 1 . 1 27 27 MET CA C 13 55.623 0.010 . 1 . . . . . 167 M CA . 52829 1 133 . 1 . 1 27 27 MET CB C 13 32.577 0.010 . 1 . . . . . 167 M CB . 52829 1 134 . 1 . 1 27 27 MET N N 15 121.630 0.067 . 1 . . . . . 167 M N . 52829 1 135 . 1 . 1 28 28 GLY H H 1 8.431 0.000 . 1 . . . . . 168 G H . 52829 1 136 . 1 . 1 28 28 GLY C C 13 174.030 0.010 . 1 . . . . . 168 G CO . 52829 1 137 . 1 . 1 28 28 GLY CA C 13 45.621 0.025 . 1 . . . . . 168 G CA . 52829 1 138 . 1 . 1 28 28 GLY N N 15 110.103 0.017 . 1 . . . . . 168 G N . 52829 1 139 . 1 . 1 29 29 ASN H H 1 8.233 0.001 . 1 . . . . . 169 N H . 52829 1 140 . 1 . 1 29 29 ASN C C 13 175.310 0.012 . 1 . . . . . 169 N CO . 52829 1 141 . 1 . 1 29 29 ASN CA C 13 53.225 0.013 . 1 . . . . . 169 N CA . 52829 1 142 . 1 . 1 29 29 ASN CB C 13 39.224 0.007 . 1 . . . . . 169 N CB . 52829 1 143 . 1 . 1 29 29 ASN N N 15 119.189 0.025 . 1 . . . . . 169 N N . 52829 1 144 . 1 . 1 30 30 GLU H H 1 8.448 0.000 . 1 . . . . . 170 E H . 52829 1 145 . 1 . 1 30 30 GLU C C 13 176.634 0.030 . 1 . . . . . 170 E CO . 52829 1 146 . 1 . 1 30 30 GLU CA C 13 57.048 0.000 . 1 . . . . . 170 E CA . 52829 1 147 . 1 . 1 30 30 GLU CB C 13 30.069 0.112 . 1 . . . . . 170 E CB . 52829 1 148 . 1 . 1 30 30 GLU N N 15 121.988 0.026 . 1 . . . . . 170 E N . 52829 1 149 . 1 . 1 31 31 ILE H H 1 8.072 0.000 . 1 . . . . . 171 I H . 52829 1 150 . 1 . 1 31 31 ILE C C 13 176.093 0.026 . 1 . . . . . 171 I CO . 52829 1 151 . 1 . 1 31 31 ILE CA C 13 61.532 0.045 . 1 . . . . . 171 I CA . 52829 1 152 . 1 . 1 31 31 ILE CB C 13 38.695 0.066 . 1 . . . . . 171 I CB . 52829 1 153 . 1 . 1 31 31 ILE N N 15 121.788 0.046 . 1 . . . . . 171 I N . 52829 1 154 . 1 . 1 32 32 ASP H H 1 8.330 0.001 . 1 . . . . . 172 D H . 52829 1 155 . 1 . 1 32 32 ASP C C 13 176.952 0.010 . 1 . . . . . 172 D CO . 52829 1 156 . 1 . 1 32 32 ASP CA C 13 54.465 0.020 . 1 . . . . . 172 D CA . 52829 1 157 . 1 . 1 32 32 ASP CB C 13 41.215 0.073 . 1 . . . . . 172 D CB . 52829 1 158 . 1 . 1 32 32 ASP N N 15 124.518 0.023 . 1 . . . . . 172 D N . 52829 1 159 . 1 . 1 33 33 THR H H 1 8.061 0.001 . 1 . . . . . 173 T H . 52829 1 160 . 1 . 1 33 33 THR C C 13 175.281 0.018 . 1 . . . . . 173 T CO . 52829 1 161 . 1 . 1 33 33 THR CA C 13 62.647 0.012 . 1 . . . . . 173 T CA . 52829 1 162 . 1 . 1 33 33 THR CB C 13 69.399 0.047 . 1 . . . . . 173 T CB . 52829 1 163 . 1 . 1 33 33 THR N N 15 115.112 0.022 . 1 . . . . . 173 T N . 52829 1 164 . 1 . 1 34 34 GLN H H 1 8.295 0.001 . 1 . . . . . 174 Q H . 52829 1 165 . 1 . 1 34 34 GLN C C 13 176.108 0.018 . 1 . . . . . 174 Q CO . 52829 1 166 . 1 . 1 34 34 GLN CA C 13 56.632 0.005 . 1 . . . . . 174 Q CA . 52829 1 167 . 1 . 1 34 34 GLN CB C 13 29.019 0.025 . 1 . . . . . 174 Q CB . 52829 1 168 . 1 . 1 34 34 GLN N N 15 122.152 0.033 . 1 . . . . . 174 Q N . 52829 1 169 . 1 . 1 35 35 ASN H H 1 8.278 0.002 . 1 . . . . . 175 N H . 52829 1 170 . 1 . 1 35 35 ASN C C 13 175.194 0.005 . 1 . . . . . 175 N CO . 52829 1 171 . 1 . 1 35 35 ASN CA C 13 53.458 0.009 . 1 . . . . . 175 N CA . 52829 1 172 . 1 . 1 35 35 ASN CB C 13 38.745 0.077 . 1 . . . . . 175 N CB . 52829 1 173 . 1 . 1 35 35 ASN N N 15 119.530 0.032 . 1 . . . . . 175 N N . 52829 1 174 . 1 . 1 36 36 ARG H H 1 8.147 0.002 . 1 . . . . . 176 R H . 52829 1 175 . 1 . 1 36 36 ARG C C 13 176.287 0.014 . 1 . . . . . 176 R CO . 52829 1 176 . 1 . 1 36 36 ARG CA C 13 56.427 0.000 . 1 . . . . . 176 R CA . 52829 1 177 . 1 . 1 36 36 ARG CB C 13 30.700 0.065 . 1 . . . . . 176 R CB . 52829 1 178 . 1 . 1 36 36 ARG N N 15 121.764 0.043 . 1 . . . . . 176 R N . 52829 1 179 . 1 . 1 37 37 GLN H H 1 8.349 0.000 . 1 . . . . . 177 Q H . 52829 1 180 . 1 . 1 37 37 GLN C C 13 176.195 0.010 . 1 . . . . . 177 Q CO . 52829 1 181 . 1 . 1 37 37 GLN CA C 13 56.127 0.047 . 1 . . . . . 177 Q CA . 52829 1 182 . 1 . 1 37 37 GLN CB C 13 29.020 0.015 . 1 . . . . . 177 Q CB . 52829 1 183 . 1 . 1 37 37 GLN N N 15 122.199 0.022 . 1 . . . . . 177 Q N . 52829 1 184 . 1 . 1 38 38 ILE H H 1 8.054 0.000 . 1 . . . . . 178 I H . 52829 1 185 . 1 . 1 38 38 ILE C C 13 175.877 0.016 . 1 . . . . . 178 I CO . 52829 1 186 . 1 . 1 38 38 ILE CA C 13 61.459 0.001 . 1 . . . . . 178 I CA . 52829 1 187 . 1 . 1 38 38 ILE CB C 13 38.811 0.079 . 1 . . . . . 178 I CB . 52829 1 188 . 1 . 1 38 38 ILE N N 15 122.290 0.027 . 1 . . . . . 178 I N . 52829 1 189 . 1 . 1 39 39 ASP H H 1 8.265 0.000 . 1 . . . . . 179 D H . 52829 1 190 . 1 . 1 39 39 ASP C C 13 176.178 0.012 . 1 . . . . . 179 D CO . 52829 1 191 . 1 . 1 39 39 ASP CA C 13 54.584 0.010 . 1 . . . . . 179 D CA . 52829 1 192 . 1 . 1 39 39 ASP CB C 13 41.225 0.097 . 1 . . . . . 179 D CB . 52829 1 193 . 1 . 1 39 39 ASP N N 15 124.361 0.030 . 1 . . . . . 179 D N . 52829 1 194 . 1 . 1 40 40 ARG H H 1 8.076 0.001 . 1 . . . . . 180 R H . 52829 1 195 . 1 . 1 40 40 ARG C C 13 176.395 0.014 . 1 . . . . . 180 R CO . 52829 1 196 . 1 . 1 40 40 ARG CA C 13 56.255 0.022 . 1 . . . . . 180 R CA . 52829 1 197 . 1 . 1 40 40 ARG CB C 13 30.659 0.041 . 1 . . . . . 180 R CB . 52829 1 198 . 1 . 1 40 40 ARG N N 15 121.729 0.019 . 1 . . . . . 180 R N . 52829 1 199 . 1 . 1 41 41 ILE H H 1 8.175 0.001 . 1 . . . . . 181 I H . 52829 1 200 . 1 . 1 41 41 ILE C C 13 176.007 0.022 . 1 . . . . . 181 I CO . 52829 1 201 . 1 . 1 41 41 ILE CA C 13 61.471 0.000 . 1 . . . . . 181 I CA . 52829 1 202 . 1 . 1 41 41 ILE CB C 13 38.723 0.000 . 1 . . . . . 181 I CB . 52829 1 203 . 1 . 1 41 41 ILE N N 15 123.208 0.020 . 1 . . . . . 181 I N . 52829 1 204 . 1 . 1 42 42 MET H H 1 8.333 0.001 . 1 . . . . . 182 M H . 52829 1 205 . 1 . 1 42 42 MET C C 13 176.190 0.019 . 1 . . . . . 182 M CO . 52829 1 206 . 1 . 1 42 42 MET CA C 13 55.412 0.088 . 1 . . . . . 182 M CA . 52829 1 207 . 1 . 1 42 42 MET CB C 13 32.552 0.000 . 1 . . . . . 182 M CB . 52829 1 208 . 1 . 1 42 42 MET N N 15 124.598 0.036 . 1 . . . . . 182 M N . 52829 1 209 . 1 . 1 43 43 GLU H H 1 8.267 0.001 . 1 . . . . . 183 E H . 52829 1 210 . 1 . 1 43 43 GLU C C 13 176.409 0.032 . 1 . . . . . 183 E CO . 52829 1 211 . 1 . 1 43 43 GLU CA C 13 56.645 0.081 . 1 . . . . . 183 E CA . 52829 1 212 . 1 . 1 43 43 GLU CB C 13 30.218 0.010 . 1 . . . . . 183 E CB . 52829 1 213 . 1 . 1 43 43 GLU N N 15 123.040 0.035 . 1 . . . . . 183 E N . 52829 1 214 . 1 . 1 44 44 LYS H H 1 8.261 0.001 . 1 . . . . . 184 K H . 52829 1 215 . 1 . 1 44 44 LYS C C 13 176.451 0.015 . 1 . . . . . 184 K CO . 52829 1 216 . 1 . 1 44 44 LYS CA C 13 56.288 0.057 . 1 . . . . . 184 K CA . 52829 1 217 . 1 . 1 44 44 LYS CB C 13 33.046 0.022 . 1 . . . . . 184 K CB . 52829 1 218 . 1 . 1 44 44 LYS N N 15 123.019 0.025 . 1 . . . . . 184 K N . 52829 1 219 . 1 . 1 45 45 ALA H H 1 8.291 0.001 . 1 . . . . . 185 A H . 52829 1 220 . 1 . 1 45 45 ALA C C 13 177.644 0.005 . 1 . . . . . 185 A CO . 52829 1 221 . 1 . 1 45 45 ALA CA C 13 52.723 0.015 . 1 . . . . . 185 A CA . 52829 1 222 . 1 . 1 45 45 ALA CB C 13 19.208 0.001 . 1 . . . . . 185 A CB . 52829 1 223 . 1 . 1 45 45 ALA N N 15 126.056 0.033 . 1 . . . . . 185 A N . 52829 1 224 . 1 . 1 46 46 ASP H H 1 8.283 0.001 . 1 . . . . . 186 D H . 52829 1 225 . 1 . 1 46 46 ASP C C 13 176.724 0.019 . 1 . . . . . 186 D CO . 52829 1 226 . 1 . 1 46 46 ASP CA C 13 54.320 0.012 . 1 . . . . . 186 D CA . 52829 1 227 . 1 . 1 46 46 ASP CB C 13 41.187 0.013 . 1 . . . . . 186 D CB . 52829 1 228 . 1 . 1 46 46 ASP N N 15 120.379 0.022 . 1 . . . . . 186 D N . 52829 1 229 . 1 . 1 47 47 SER H H 1 8.207 0.001 . 1 . . . . . 187 S H . 52829 1 230 . 1 . 1 47 47 SER C C 13 174.744 0.014 . 1 . . . . . 187 S CO . 52829 1 231 . 1 . 1 47 47 SER CA C 13 59.105 0.021 . 1 . . . . . 187 S CA . 52829 1 232 . 1 . 1 47 47 SER CB C 13 63.728 0.040 . 1 . . . . . 187 S CB . 52829 1 233 . 1 . 1 47 47 SER N N 15 117.371 0.036 . 1 . . . . . 187 S N . 52829 1 234 . 1 . 1 48 48 ASN H H 1 8.417 0.000 . 1 . . . . . 188 N H . 52829 1 235 . 1 . 1 48 48 ASN C C 13 175.425 0.018 . 1 . . . . . 188 N CO . 52829 1 236 . 1 . 1 48 48 ASN CA C 13 53.730 0.037 . 1 . . . . . 188 N CA . 52829 1 237 . 1 . 1 48 48 ASN CB C 13 38.785 0.000 . 1 . . . . . 188 N CB . 52829 1 238 . 1 . 1 48 48 ASN N N 15 121.107 0.027 . 1 . . . . . 188 N N . 52829 1 239 . 1 . 1 49 49 LYS H H 1 8.069 0.001 . 1 . . . . . 189 K H . 52829 1 240 . 1 . 1 49 49 LYS C C 13 176.900 0.016 . 1 . . . . . 189 K CO . 52829 1 241 . 1 . 1 49 49 LYS CA C 13 56.882 0.062 . 1 . . . . . 189 K CA . 52829 1 242 . 1 . 1 49 49 LYS CB C 13 32.928 0.040 . 1 . . . . . 189 K CB . 52829 1 243 . 1 . 1 49 49 LYS N N 15 121.867 0.033 . 1 . . . . . 189 K N . 52829 1 244 . 1 . 1 50 50 THR H H 1 8.068 0.002 . 1 . . . . . 190 T H . 52829 1 245 . 1 . 1 50 50 THR C C 13 174.618 0.015 . 1 . . . . . 190 T CO . 52829 1 246 . 1 . 1 50 50 THR CA C 13 62.660 0.042 . 1 . . . . . 190 T CA . 52829 1 247 . 1 . 1 50 50 THR CB C 13 69.691 0.027 . 1 . . . . . 190 T CB . 52829 1 248 . 1 . 1 50 50 THR N N 15 115.766 0.046 . 1 . . . . . 190 T N . 52829 1 249 . 1 . 1 51 51 ARG H H 1 8.209 0.003 . 1 . . . . . 191 R H . 52829 1 250 . 1 . 1 51 51 ARG C C 13 176.692 0.016 . 1 . . . . . 191 R CO . 52829 1 251 . 1 . 1 51 51 ARG CA C 13 56.505 0.026 . 1 . . . . . 191 R CA . 52829 1 252 . 1 . 1 51 51 ARG CB C 13 30.572 0.071 . 1 . . . . . 191 R CB . 52829 1 253 . 1 . 1 51 51 ARG N N 15 124.283 0.032 . 1 . . . . . 191 R N . 52829 1 254 . 1 . 1 52 52 ILE H H 1 8.145 0.001 . 1 . . . . . 192 I H . 52829 1 255 . 1 . 1 52 52 ILE C C 13 176.138 0.027 . 1 . . . . . 192 I CO . 52829 1 256 . 1 . 1 52 52 ILE CA C 13 61.681 0.060 . 1 . . . . . 192 I CA . 52829 1 257 . 1 . 1 52 52 ILE CB C 13 38.605 0.056 . 1 . . . . . 192 I CB . 52829 1 258 . 1 . 1 52 52 ILE N N 15 123.174 0.025 . 1 . . . . . 192 I N . 52829 1 259 . 1 . 1 53 53 ASP H H 1 8.352 0.001 . 1 . . . . . 193 D H . 52829 1 260 . 1 . 1 53 53 ASP C C 13 176.920 0.021 . 1 . . . . . 193 D CO . 52829 1 261 . 1 . 1 53 53 ASP CA C 13 54.620 0.011 . 1 . . . . . 193 D CA . 52829 1 262 . 1 . 1 53 53 ASP CB C 13 41.097 0.002 . 1 . . . . . 193 D CB . 52829 1 263 . 1 . 1 53 53 ASP N N 15 124.542 0.034 . 1 . . . . . 193 D N . 52829 1 264 . 1 . 1 54 54 GLU H H 1 8.280 0.003 . 1 . . . . . 194 E H . 52829 1 265 . 1 . 1 54 54 GLU C C 13 177.200 0.015 . 1 . . . . . 194 E CO . 52829 1 266 . 1 . 1 54 54 GLU CA C 13 57.740 0.019 . 1 . . . . . 194 E CA . 52829 1 267 . 1 . 1 54 54 GLU CB C 13 29.907 0.011 . 1 . . . . . 194 E CB . 52829 1 268 . 1 . 1 54 54 GLU N N 15 122.568 0.044 . 1 . . . . . 194 E N . 52829 1 269 . 1 . 1 55 55 ALA H H 1 8.207 0.001 . 1 . . . . . 195 A H . 52829 1 270 . 1 . 1 55 55 ALA C C 13 178.532 0.004 . 1 . . . . . 195 A CO . 52829 1 271 . 1 . 1 55 55 ALA CA C 13 53.468 0.106 . 1 . . . . . 195 A CA . 52829 1 272 . 1 . 1 55 55 ALA CB C 13 18.716 0.016 . 1 . . . . . 195 A CB . 52829 1 273 . 1 . 1 55 55 ALA N N 15 124.036 0.027 . 1 . . . . . 195 A N . 52829 1 274 . 1 . 1 56 56 ASN H H 1 8.168 0.000 . 1 . . . . . 196 N H . 52829 1 275 . 1 . 1 56 56 ASN C C 13 175.866 0.003 . 1 . . . . . 196 N CO . 52829 1 276 . 1 . 1 56 56 ASN CA C 13 53.779 0.012 . 1 . . . . . 196 N CA . 52829 1 277 . 1 . 1 56 56 ASN CB C 13 38.761 0.058 . 1 . . . . . 196 N CB . 52829 1 278 . 1 . 1 56 56 ASN N N 15 117.582 0.023 . 1 . . . . . 196 N N . 52829 1 279 . 1 . 1 57 57 GLN H H 1 8.126 0.001 . 1 . . . . . 197 Q H . 52829 1 280 . 1 . 1 57 57 GLN C C 13 176.497 0.004 . 1 . . . . . 197 Q CO . 52829 1 281 . 1 . 1 57 57 GLN CA C 13 56.669 0.000 . 1 . . . . . 197 Q CA . 52829 1 282 . 1 . 1 57 57 GLN CB C 13 29.017 0.000 . 1 . . . . . 197 Q CB . 52829 1 283 . 1 . 1 57 57 GLN N N 15 120.834 0.029 . 1 . . . . . 197 Q N . 52829 1 284 . 1 . 1 58 58 ARG H H 1 8.138 0.001 . 1 . . . . . 198 R H . 52829 1 285 . 1 . 1 58 58 ARG C C 13 176.444 0.008 . 1 . . . . . 198 R CO . 52829 1 286 . 1 . 1 58 58 ARG CA C 13 56.724 0.042 . 1 . . . . . 198 R CA . 52829 1 287 . 1 . 1 58 58 ARG CB C 13 30.632 0.003 . 1 . . . . . 198 R CB . 52829 1 288 . 1 . 1 58 58 ARG N N 15 121.597 0.046 . 1 . . . . . 198 R N . 52829 1 289 . 1 . 1 59 59 ALA H H 1 8.128 0.001 . 1 . . . . . 199 A H . 52829 1 290 . 1 . 1 59 59 ALA C C 13 178.155 0.004 . 1 . . . . . 199 A CO . 52829 1 291 . 1 . 1 59 59 ALA CA C 13 52.933 0.002 . 1 . . . . . 199 A CA . 52829 1 292 . 1 . 1 59 59 ALA CB C 13 19.124 0.044 . 1 . . . . . 199 A CB . 52829 1 293 . 1 . 1 59 59 ALA N N 15 124.831 0.034 . 1 . . . . . 199 A N . 52829 1 294 . 1 . 1 60 60 THR H H 1 7.984 0.000 . 1 . . . . . 200 T H . 52829 1 295 . 1 . 1 60 60 THR C C 13 174.617 0.014 . 1 . . . . . 200 T CO . 52829 1 296 . 1 . 1 60 60 THR CA C 13 62.294 0.013 . 1 . . . . . 200 T CA . 52829 1 297 . 1 . 1 60 60 THR CB C 13 69.833 0.030 . 1 . . . . . 200 T CB . 52829 1 298 . 1 . 1 60 60 THR N N 15 113.968 0.022 . 1 . . . . . 200 T N . 52829 1 299 . 1 . 1 61 61 LYS H H 1 8.143 0.001 . 1 . . . . . 201 K H . 52829 1 300 . 1 . 1 61 61 LYS C C 13 176.324 0.017 . 1 . . . . . 201 K CO . 52829 1 301 . 1 . 1 61 61 LYS CA C 13 56.373 0.044 . 1 . . . . . 201 K CA . 52829 1 302 . 1 . 1 61 61 LYS CB C 13 32.950 0.024 . 1 . . . . . 201 K CB . 52829 1 303 . 1 . 1 61 61 LYS N N 15 124.153 0.026 . 1 . . . . . 201 K N . 52829 1 304 . 1 . 1 62 62 MET H H 1 8.285 0.002 . 1 . . . . . 202 M H . 52829 1 305 . 1 . 1 62 62 MET C C 13 176.024 0.017 . 1 . . . . . 202 M CO . 52829 1 306 . 1 . 1 62 62 MET CA C 13 55.634 0.046 . 1 . . . . . 202 M CA . 52829 1 307 . 1 . 1 62 62 MET CB C 13 32.637 0.029 . 1 . . . . . 202 M CB . 52829 1 308 . 1 . 1 62 62 MET N N 15 122.376 0.050 . 1 . . . . . 202 M N . 52829 1 309 . 1 . 1 63 63 LEU H H 1 8.189 0.001 . 1 . . . . . 203 L H . 52829 1 310 . 1 . 1 63 63 LEU C C 13 176.709 0.006 . 1 . . . . . 203 L CO . 52829 1 311 . 1 . 1 63 63 LEU CA C 13 55.160 0.020 . 1 . . . . . 203 L CA . 52829 1 312 . 1 . 1 63 63 LEU CB C 13 42.549 0.008 . 1 . . . . . 203 L CB . 52829 1 313 . 1 . 1 63 63 LEU N N 15 124.315 0.023 . 1 . . . . . 203 L N . 52829 1 314 . 1 . 1 64 64 GLY H H 1 7.857 0.001 . 1 . . . . . 204 G H . 52829 1 315 . 1 . 1 64 64 GLY C C 13 178.905 0.000 . 1 . . . . . 204 G CO . 52829 1 316 . 1 . 1 64 64 GLY CA C 13 46.126 0.008 . 1 . . . . . 204 G CA . 52829 1 317 . 1 . 1 64 64 GLY N N 15 116.363 0.021 . 1 . . . . . 204 G N . 52829 1 stop_ save_