data_52828 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52828 _Entry.Title ; Functionally Distinct SNARE Motifs of SNAP25 Cooperate in SNARE Assembly and Membrane Fusion: SN1 ; _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 52828 2 Connor Sandall . R. . . 52828 3 Binyong Liang . . . . 52828 4 Volker Kiessling . . . . 52828 5 Lukas Tamm . K. . . 52828 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52828 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 52828 '15N chemical shifts' 77 52828 '1H chemical shifts' 77 52828 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' 52828 1 . . 2025-01-28 2025-01-12 original author 'original release' 52828 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52829 'SN2 (141-204) from SNAP25' 52828 BMRB 52830 'Functionally Distinct SNARE Motifs of SNAP25 Cooperate in SNARE Assembly and Membrane Fusion: SNAP25-4S' 52828 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52828 _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. . . 52828 1 2 Connor Sandall . R. . . 52828 1 3 Binyong Liang . . . . 52828 1 4 Volker Kiessling . . . . 52828 1 5 Lukas Tamm . K. . . 52828 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52828 _Assembly.ID 1 _Assembly.Name 'SN1(7-83) of SNAP25' _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 'SN1(7-83) of SNAP25' 1 $entity_1 . . yes native no no . . . 52828 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52828 _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 ; MRNELEEMQRRADQLADESL ESTRRMLQLVEESKDAGIRT LVMLDEQGEQLDRVEEGMNH INQDMKEAEKNLKDLGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state '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 7 MET . 52828 1 2 8 ARG . 52828 1 3 9 ASN . 52828 1 4 10 GLU . 52828 1 5 11 LEU . 52828 1 6 12 GLU . 52828 1 7 13 GLU . 52828 1 8 14 MET . 52828 1 9 15 GLN . 52828 1 10 16 ARG . 52828 1 11 17 ARG . 52828 1 12 18 ALA . 52828 1 13 19 ASP . 52828 1 14 20 GLN . 52828 1 15 21 LEU . 52828 1 16 22 ALA . 52828 1 17 23 ASP . 52828 1 18 24 GLU . 52828 1 19 25 SER . 52828 1 20 26 LEU . 52828 1 21 27 GLU . 52828 1 22 28 SER . 52828 1 23 29 THR . 52828 1 24 30 ARG . 52828 1 25 31 ARG . 52828 1 26 32 MET . 52828 1 27 33 LEU . 52828 1 28 34 GLN . 52828 1 29 35 LEU . 52828 1 30 36 VAL . 52828 1 31 37 GLU . 52828 1 32 38 GLU . 52828 1 33 39 SER . 52828 1 34 40 LYS . 52828 1 35 41 ASP . 52828 1 36 42 ALA . 52828 1 37 43 GLY . 52828 1 38 44 ILE . 52828 1 39 45 ARG . 52828 1 40 46 THR . 52828 1 41 47 LEU . 52828 1 42 48 VAL . 52828 1 43 49 MET . 52828 1 44 50 LEU . 52828 1 45 51 ASP . 52828 1 46 52 GLU . 52828 1 47 53 GLN . 52828 1 48 54 GLY . 52828 1 49 55 GLU . 52828 1 50 56 GLN . 52828 1 51 57 LEU . 52828 1 52 58 ASP . 52828 1 53 59 ARG . 52828 1 54 60 VAL . 52828 1 55 61 GLU . 52828 1 56 62 GLU . 52828 1 57 63 GLY . 52828 1 58 64 MET . 52828 1 59 65 ASN . 52828 1 60 66 HIS . 52828 1 61 67 ILE . 52828 1 62 68 ASN . 52828 1 63 69 GLN . 52828 1 64 70 ASP . 52828 1 65 71 MET . 52828 1 66 72 LYS . 52828 1 67 73 GLU . 52828 1 68 74 ALA . 52828 1 69 75 GLU . 52828 1 70 76 LYS . 52828 1 71 77 ASN . 52828 1 72 78 LEU . 52828 1 73 79 LYS . 52828 1 74 80 ASP . 52828 1 75 81 LEU . 52828 1 76 82 GLY . 52828 1 77 83 LYS . 52828 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 . MET 1 1 52828 1 . ARG 2 2 52828 1 . ASN 3 3 52828 1 . GLU 4 4 52828 1 . LEU 5 5 52828 1 . GLU 6 6 52828 1 . GLU 7 7 52828 1 . MET 8 8 52828 1 . GLN 9 9 52828 1 . ARG 10 10 52828 1 . ARG 11 11 52828 1 . ALA 12 12 52828 1 . ASP 13 13 52828 1 . GLN 14 14 52828 1 . LEU 15 15 52828 1 . ALA 16 16 52828 1 . ASP 17 17 52828 1 . GLU 18 18 52828 1 . SER 19 19 52828 1 . LEU 20 20 52828 1 . GLU 21 21 52828 1 . SER 22 22 52828 1 . THR 23 23 52828 1 . ARG 24 24 52828 1 . ARG 25 25 52828 1 . MET 26 26 52828 1 . LEU 27 27 52828 1 . GLN 28 28 52828 1 . LEU 29 29 52828 1 . VAL 30 30 52828 1 . GLU 31 31 52828 1 . GLU 32 32 52828 1 . SER 33 33 52828 1 . LYS 34 34 52828 1 . ASP 35 35 52828 1 . ALA 36 36 52828 1 . GLY 37 37 52828 1 . ILE 38 38 52828 1 . ARG 39 39 52828 1 . THR 40 40 52828 1 . LEU 41 41 52828 1 . VAL 42 42 52828 1 . MET 43 43 52828 1 . LEU 44 44 52828 1 . ASP 45 45 52828 1 . GLU 46 46 52828 1 . GLN 47 47 52828 1 . GLY 48 48 52828 1 . GLU 49 49 52828 1 . GLN 50 50 52828 1 . LEU 51 51 52828 1 . ASP 52 52 52828 1 . ARG 53 53 52828 1 . VAL 54 54 52828 1 . GLU 55 55 52828 1 . GLU 56 56 52828 1 . GLY 57 57 52828 1 . MET 58 58 52828 1 . ASN 59 59 52828 1 . HIS 60 60 52828 1 . ILE 61 61 52828 1 . ASN 62 62 52828 1 . GLN 63 63 52828 1 . ASP 64 64 52828 1 . MET 65 65 52828 1 . LYS 66 66 52828 1 . GLU 67 67 52828 1 . ALA 68 68 52828 1 . GLU 69 69 52828 1 . LYS 70 70 52828 1 . ASN 71 71 52828 1 . LEU 72 72 52828 1 . LYS 73 73 52828 1 . ASP 74 74 52828 1 . LEU 75 75 52828 1 . GLY 76 76 52828 1 . LYS 77 77 52828 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 52828 _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 . . . . . . . . . . . . . 52828 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 52828 _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 . . . 52828 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52828 _Sample.ID 1 _Sample.Name SN1 _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 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 52828 1 2 MES 'natural abundance' . . . . . . 10 . . mM . . . . 52828 1 3 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 52828 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52828 1 5 'SN1(7-83) of SNAP25' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52828 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 52828 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'SN1 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 52828 1 pH 6 . pH 52828 1 pressure 1 . atm 52828 1 temperature 298 . K 52828 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52828 _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 . 52828 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52828 _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' . 52828 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 52828 _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 52828 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52828 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52828 1 3 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52828 1 4 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52828 1 5 '3D HNCB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52828 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 52828 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Reference Set 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 DSS 'methyl protons' . . . . ppm 0 na indirect 0.25144953 . . . . . 52828 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 52828 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 52828 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 52828 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SN1 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 2 '3D HNCO' . . . 52828 1 3 '3D HNCA' . . . 52828 1 4 '3D HNCACO' . . . 52828 1 5 '3D HNCB' . . . 52828 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 . . 52828 1 2 $software_2 . . 52828 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 MET H H 1 8.382 0.001 . 1 . . . . . 7 M H . 52828 1 2 . 1 . 1 1 1 MET C C 13 176.137 0.001 . 1 . . . . . 7 M CO . 52828 1 3 . 1 . 1 1 1 MET CA C 13 55.547 0.084 . 1 . . . . . 7 M CA . 52828 1 4 . 1 . 1 1 1 MET CB C 13 33.100 0.011 . 1 . . . . . 7 M CB . 52828 1 5 . 1 . 1 1 1 MET N N 15 122.513 0.056 . 1 . . . . . 7 M N . 52828 1 6 . 1 . 1 2 2 ARG H H 1 8.442 0.000 . 1 . . . . . 8 R H . 52828 1 7 . 1 . 1 2 2 ARG C C 13 176.185 0.012 . 1 . . . . . 8 R CO . 52828 1 8 . 1 . 1 2 2 ARG CA C 13 56.748 0.008 . 1 . . . . . 8 R CA . 52828 1 9 . 1 . 1 2 2 ARG CB C 13 30.635 0.008 . 1 . . . . . 8 R CB . 52828 1 10 . 1 . 1 2 2 ARG N N 15 123.123 0.059 . 1 . . . . . 8 R N . 52828 1 11 . 1 . 1 3 3 ASN H H 1 8.534 0.001 . 1 . . . . . 9 N H . 52828 1 12 . 1 . 1 3 3 ASN C C 13 175.607 0.010 . 1 . . . . . 9 N CO . 52828 1 13 . 1 . 1 3 3 ASN CA C 13 53.482 0.010 . 1 . . . . . 9 N CA . 52828 1 14 . 1 . 1 3 3 ASN CB C 13 38.721 0.036 . 1 . . . . . 9 N CB . 52828 1 15 . 1 . 1 3 3 ASN N N 15 120.828 0.056 . 1 . . . . . 9 N N . 52828 1 16 . 1 . 1 4 4 GLU H H 1 8.524 0.001 . 1 . . . . . 10 E H . 52828 1 17 . 1 . 1 4 4 GLU C C 13 177.462 0.018 . 1 . . . . . 10 E CO . 52828 1 18 . 1 . 1 4 4 GLU CA C 13 58.327 0.070 . 1 . . . . . 10 E CA . 52828 1 19 . 1 . 1 4 4 GLU CB C 13 29.807 0.000 . 1 . . . . . 10 E CB . 52828 1 20 . 1 . 1 4 4 GLU N N 15 122.475 0.058 . 1 . . . . . 10 E N . 52828 1 21 . 1 . 1 5 5 LEU H H 1 8.072 0.002 . 1 . . . . . 11 L H . 52828 1 22 . 1 . 1 5 5 LEU C C 13 178.613 0.025 . 1 . . . . . 11 L CO . 52828 1 23 . 1 . 1 5 5 LEU CA C 13 56.614 0.078 . 1 . . . . . 11 L CA . 52828 1 24 . 1 . 1 5 5 LEU CB C 13 41.761 0.012 . 1 . . . . . 11 L CB . 52828 1 25 . 1 . 1 5 5 LEU N N 15 121.718 0.058 . 1 . . . . . 11 L N . 52828 1 26 . 1 . 1 6 6 GLU H H 1 8.089 0.002 . 1 . . . . . 12 E H . 52828 1 27 . 1 . 1 6 6 GLU C C 13 178.074 0.021 . 1 . . . . . 12 E CO . 52828 1 28 . 1 . 1 6 6 GLU CA C 13 58.057 0.000 . 1 . . . . . 12 E CA . 52828 1 29 . 1 . 1 6 6 GLU CB C 13 30.063 0.000 . 1 . . . . . 12 E CB . 52828 1 30 . 1 . 1 6 6 GLU N N 15 121.094 0.063 . 1 . . . . . 12 E N . 52828 1 31 . 1 . 1 7 7 GLU H H 1 8.167 0.001 . 1 . . . . . 13 E H . 52828 1 32 . 1 . 1 7 7 GLU C C 13 177.891 0.000 . 1 . . . . . 13 E CO . 52828 1 33 . 1 . 1 7 7 GLU CA C 13 58.093 0.005 . 1 . . . . . 13 E CA . 52828 1 34 . 1 . 1 7 7 GLU CB C 13 29.697 0.051 . 1 . . . . . 13 E CB . 52828 1 35 . 1 . 1 7 7 GLU N N 15 121.126 0.070 . 1 . . . . . 13 E N . 52828 1 36 . 1 . 1 8 8 MET H H 1 8.123 0.001 . 1 . . . . . 14 M H . 52828 1 37 . 1 . 1 8 8 MET C C 13 177.675 0.018 . 1 . . . . . 14 M CO . 52828 1 38 . 1 . 1 8 8 MET CA C 13 57.272 0.000 . 1 . . . . . 14 M CA . 52828 1 39 . 1 . 1 8 8 MET CB C 13 32.528 0.002 . 1 . . . . . 14 M CB . 52828 1 40 . 1 . 1 8 8 MET N N 15 120.196 0.054 . 1 . . . . . 14 M N . 52828 1 41 . 1 . 1 9 9 GLN H H 1 8.109 0.002 . 1 . . . . . 15 Q H . 52828 1 42 . 1 . 1 9 9 GLN C C 13 176.732 0.005 . 1 . . . . . 15 Q CO . 52828 1 43 . 1 . 1 9 9 GLN CA C 13 57.174 0.037 . 1 . . . . . 15 Q CA . 52828 1 44 . 1 . 1 9 9 GLN CB C 13 28.893 0.090 . 1 . . . . . 15 Q CB . 52828 1 45 . 1 . 1 9 9 GLN N N 15 121.032 0.084 . 1 . . . . . 15 Q N . 52828 1 46 . 1 . 1 10 10 ARG H H 1 8.078 0.002 . 1 . . . . . 16 R H . 52828 1 47 . 1 . 1 10 10 ARG C C 13 177.450 0.028 . 1 . . . . . 16 R CO . 52828 1 48 . 1 . 1 10 10 ARG CA C 13 57.642 0.009 . 1 . . . . . 16 R CA . 52828 1 49 . 1 . 1 10 10 ARG CB C 13 30.532 0.000 . 1 . . . . . 16 R CB . 52828 1 50 . 1 . 1 10 10 ARG N N 15 121.585 0.047 . 1 . . . . . 16 R N . 52828 1 51 . 1 . 1 11 11 ARG H H 1 8.107 0.002 . 1 . . . . . 17 R H . 52828 1 52 . 1 . 1 11 11 ARG C C 13 177.213 0.037 . 1 . . . . . 17 R CO . 52828 1 53 . 1 . 1 11 11 ARG CA C 13 57.161 0.000 . 1 . . . . . 17 R CA . 52828 1 54 . 1 . 1 11 11 ARG CB C 13 30.306 0.138 . 1 . . . . . 17 R CB . 52828 1 55 . 1 . 1 11 11 ARG N N 15 121.561 0.077 . 1 . . . . . 17 R N . 52828 1 56 . 1 . 1 12 12 ALA H H 1 8.159 0.002 . 1 . . . . . 18 A H . 52828 1 57 . 1 . 1 12 12 ALA C C 13 178.643 0.043 . 1 . . . . . 18 A CO . 52828 1 58 . 1 . 1 12 12 ALA CA C 13 53.755 0.058 . 1 . . . . . 18 A CA . 52828 1 59 . 1 . 1 12 12 ALA CB C 13 18.656 0.048 . 1 . . . . . 18 A CB . 52828 1 60 . 1 . 1 12 12 ALA N N 15 124.619 0.069 . 1 . . . . . 18 A N . 52828 1 61 . 1 . 1 13 13 ASP H H 1 8.229 0.001 . 1 . . . . . 19 D H . 52828 1 62 . 1 . 1 13 13 ASP C C 13 176.857 0.010 . 1 . . . . . 19 D CO . 52828 1 63 . 1 . 1 13 13 ASP CA C 13 55.163 0.041 . 1 . . . . . 19 D CA . 52828 1 64 . 1 . 1 13 13 ASP CB C 13 40.683 0.015 . 1 . . . . . 19 D CB . 52828 1 65 . 1 . 1 13 13 ASP N N 15 119.290 0.058 . 1 . . . . . 19 D N . 52828 1 66 . 1 . 1 14 14 GLN H H 1 7.984 0.000 . 1 . . . . . 20 Q H . 52828 1 67 . 1 . 1 14 14 GLN C C 13 176.589 0.018 . 1 . . . . . 20 Q CO . 52828 1 68 . 1 . 1 14 14 GLN CA C 13 56.663 0.001 . 1 . . . . . 20 Q CA . 52828 1 69 . 1 . 1 14 14 GLN CB C 13 28.942 0.162 . 1 . . . . . 20 Q CB . 52828 1 70 . 1 . 1 14 14 GLN N N 15 120.391 0.051 . 1 . . . . . 20 Q N . 52828 1 71 . 1 . 1 15 15 LEU H H 1 8.072 0.001 . 1 . . . . . 21 L H . 52828 1 72 . 1 . 1 15 15 LEU C C 13 177.686 0.037 . 1 . . . . . 21 L CO . 52828 1 73 . 1 . 1 15 15 LEU CA C 13 55.684 0.001 . 1 . . . . . 21 L CA . 52828 1 74 . 1 . 1 15 15 LEU CB C 13 42.089 0.082 . 1 . . . . . 21 L CB . 52828 1 75 . 1 . 1 15 15 LEU N N 15 122.748 0.070 . 1 . . . . . 21 L N . 52828 1 76 . 1 . 1 16 16 ALA H H 1 8.064 0.003 . 1 . . . . . 22 A H . 52828 1 77 . 1 . 1 16 16 ALA C C 13 177.924 0.013 . 1 . . . . . 22 A CO . 52828 1 78 . 1 . 1 16 16 ALA CA C 13 52.980 0.015 . 1 . . . . . 22 A CA . 52828 1 79 . 1 . 1 16 16 ALA CB C 13 19.003 0.004 . 1 . . . . . 22 A CB . 52828 1 80 . 1 . 1 16 16 ALA N N 15 124.651 0.070 . 1 . . . . . 22 A N . 52828 1 81 . 1 . 1 17 17 ASP H H 1 8.120 0.001 . 1 . . . . . 23 D H . 52828 1 82 . 1 . 1 17 17 ASP C C 13 177.055 0.025 . 1 . . . . . 23 D CO . 52828 1 83 . 1 . 1 17 17 ASP CA C 13 54.857 0.010 . 1 . . . . . 23 D CA . 52828 1 84 . 1 . 1 17 17 ASP CB C 13 41.142 0.016 . 1 . . . . . 23 D CB . 52828 1 85 . 1 . 1 17 17 ASP N N 15 120.320 0.050 . 1 . . . . . 23 D N . 52828 1 86 . 1 . 1 18 18 GLU H H 1 8.406 0.001 . 1 . . . . . 24 E H . 52828 1 87 . 1 . 1 18 18 GLU C C 13 177.325 0.011 . 1 . . . . . 24 E CO . 52828 1 88 . 1 . 1 18 18 GLU CA C 13 57.516 0.031 . 1 . . . . . 24 E CA . 52828 1 89 . 1 . 1 18 18 GLU CB C 13 29.741 0.006 . 1 . . . . . 24 E CB . 52828 1 90 . 1 . 1 18 18 GLU N N 15 122.656 0.057 . 1 . . . . . 24 E N . 52828 1 91 . 1 . 1 19 19 SER H H 1 8.314 0.001 . 1 . . . . . 25 S H . 52828 1 92 . 1 . 1 19 19 SER C C 13 175.471 0.013 . 1 . . . . . 25 S CO . 52828 1 93 . 1 . 1 19 19 SER CA C 13 59.431 0.023 . 1 . . . . . 25 S CA . 52828 1 94 . 1 . 1 19 19 SER CB C 13 63.705 0.050 . 1 . . . . . 25 S CB . 52828 1 95 . 1 . 1 19 19 SER N N 15 117.062 0.053 . 1 . . . . . 25 S N . 52828 1 96 . 1 . 1 20 20 LEU H H 1 8.057 0.002 . 1 . . . . . 26 L H . 52828 1 97 . 1 . 1 20 20 LEU C C 13 178.409 0.010 . 1 . . . . . 26 L CO . 52828 1 98 . 1 . 1 20 20 LEU CA C 13 56.424 0.009 . 1 . . . . . 26 L CA . 52828 1 99 . 1 . 1 20 20 LEU CB C 13 42.052 0.046 . 1 . . . . . 26 L CB . 52828 1 100 . 1 . 1 20 20 LEU N N 15 124.551 0.066 . 1 . . . . . 26 L N . 52828 1 101 . 1 . 1 21 21 GLU H H 1 8.299 0.001 . 1 . . . . . 27 E H . 52828 1 102 . 1 . 1 21 21 GLU C C 13 177.867 0.003 . 1 . . . . . 27 E CO . 52828 1 103 . 1 . 1 21 21 GLU CA C 13 58.152 0.026 . 1 . . . . . 27 E CA . 52828 1 104 . 1 . 1 21 21 GLU CB C 13 29.505 0.096 . 1 . . . . . 27 E CB . 52828 1 105 . 1 . 1 21 21 GLU N N 15 121.227 0.063 . 1 . . . . . 27 E N . 52828 1 106 . 1 . 1 22 22 SER H H 1 8.190 0.001 . 1 . . . . . 28 S H . 52828 1 107 . 1 . 1 22 22 SER C C 13 176.177 0.010 . 1 . . . . . 28 S CO . 52828 1 108 . 1 . 1 22 22 SER CA C 13 60.210 0.032 . 1 . . . . . 28 S CA . 52828 1 109 . 1 . 1 22 22 SER CB C 13 63.093 0.072 . 1 . . . . . 28 S CB . 52828 1 110 . 1 . 1 22 22 SER N N 15 116.119 0.057 . 1 . . . . . 28 S N . 52828 1 111 . 1 . 1 23 23 THR H H 1 7.959 0.000 . 1 . . . . . 29 T H . 52828 1 112 . 1 . 1 23 23 THR C C 13 175.454 0.003 . 1 . . . . . 29 T CO . 52828 1 113 . 1 . 1 23 23 THR CA C 13 64.327 0.014 . 1 . . . . . 29 T CA . 52828 1 114 . 1 . 1 23 23 THR CB C 13 69.217 0.021 . 1 . . . . . 29 T CB . 52828 1 115 . 1 . 1 23 23 THR N N 15 117.401 0.057 . 1 . . . . . 29 T N . 52828 1 116 . 1 . 1 24 24 ARG H H 1 8.071 0.001 . 1 . . . . . 30 R H . 52828 1 117 . 1 . 1 24 24 ARG C C 13 177.607 0.032 . 1 . . . . . 30 R CO . 52828 1 118 . 1 . 1 24 24 ARG CA C 13 58.117 0.011 . 1 . . . . . 30 R CA . 52828 1 119 . 1 . 1 24 24 ARG CB C 13 29.922 0.000 . 1 . . . . . 30 R CB . 52828 1 120 . 1 . 1 24 24 ARG N N 15 122.874 0.094 . 1 . . . . . 30 R N . 52828 1 121 . 1 . 1 25 25 ARG H H 1 8.088 0.003 . 1 . . . . . 31 R H . 52828 1 122 . 1 . 1 25 25 ARG C C 13 177.319 0.019 . 1 . . . . . 31 R CO . 52828 1 123 . 1 . 1 25 25 ARG CA C 13 57.549 0.000 . 1 . . . . . 31 R CA . 52828 1 124 . 1 . 1 25 25 ARG CB C 13 30.130 0.038 . 1 . . . . . 31 R CB . 52828 1 125 . 1 . 1 25 25 ARG N N 15 120.970 0.058 . 1 . . . . . 31 R N . 52828 1 126 . 1 . 1 26 26 MET H H 1 8.055 0.001 . 1 . . . . . 32 M H . 52828 1 127 . 1 . 1 26 26 MET C C 13 177.110 0.044 . 1 . . . . . 32 M CO . 52828 1 128 . 1 . 1 26 26 MET CA C 13 56.716 0.084 . 1 . . . . . 32 M CA . 52828 1 129 . 1 . 1 26 26 MET CB C 13 32.614 0.077 . 1 . . . . . 32 M CB . 52828 1 130 . 1 . 1 26 26 MET N N 15 120.621 0.064 . 1 . . . . . 32 M N . 52828 1 131 . 1 . 1 27 27 LEU H H 1 8.031 0.002 . 1 . . . . . 33 L H . 52828 1 132 . 1 . 1 27 27 LEU C C 13 177.905 0.020 . 1 . . . . . 33 L CO . 52828 1 133 . 1 . 1 27 27 LEU CA C 13 56.133 0.000 . 1 . . . . . 33 L CA . 52828 1 134 . 1 . 1 27 27 LEU CB C 13 42.249 0.019 . 1 . . . . . 33 L CB . 52828 1 135 . 1 . 1 27 27 LEU N N 15 122.135 0.062 . 1 . . . . . 33 L N . 52828 1 136 . 1 . 1 28 28 GLN H H 1 8.058 0.001 . 1 . . . . . 34 Q H . 52828 1 137 . 1 . 1 28 28 GLN C C 13 176.305 0.013 . 1 . . . . . 34 Q CO . 52828 1 138 . 1 . 1 28 28 GLN CA C 13 56.356 0.000 . 1 . . . . . 34 Q CA . 52828 1 139 . 1 . 1 28 28 GLN CB C 13 28.982 0.028 . 1 . . . . . 34 Q CB . 52828 1 140 . 1 . 1 28 28 GLN N N 15 120.725 0.060 . 1 . . . . . 34 Q N . 52828 1 141 . 1 . 1 29 29 LEU H H 1 8.032 0.001 . 1 . . . . . 35 L H . 52828 1 142 . 1 . 1 29 29 LEU C C 13 178.019 0.016 . 1 . . . . . 35 L CO . 52828 1 143 . 1 . 1 29 29 LEU CA C 13 55.880 0.057 . 1 . . . . . 35 L CA . 52828 1 144 . 1 . 1 29 29 LEU CB C 13 42.239 0.002 . 1 . . . . . 35 L CB . 52828 1 145 . 1 . 1 29 29 LEU N N 15 122.913 0.059 . 1 . . . . . 35 L N . 52828 1 146 . 1 . 1 30 30 VAL H H 1 7.970 0.000 . 1 . . . . . 36 V H . 52828 1 147 . 1 . 1 30 30 VAL C C 13 176.745 0.013 . 1 . . . . . 36 V CO . 52828 1 148 . 1 . 1 30 30 VAL CA C 13 63.266 0.031 . 1 . . . . . 36 V CA . 52828 1 149 . 1 . 1 30 30 VAL CB C 13 32.691 0.107 . 1 . . . . . 36 V CB . 52828 1 150 . 1 . 1 30 30 VAL N N 15 121.365 0.058 . 1 . . . . . 36 V N . 52828 1 151 . 1 . 1 31 31 GLU H H 1 8.288 0.000 . 1 . . . . . 37 E H . 52828 1 152 . 1 . 1 31 31 GLU C C 13 176.988 0.015 . 1 . . . . . 37 E CO . 52828 1 153 . 1 . 1 31 31 GLU CA C 13 57.136 0.000 . 1 . . . . . 37 E CA . 52828 1 154 . 1 . 1 31 31 GLU CB C 13 30.152 0.000 . 1 . . . . . 37 E CB . 52828 1 155 . 1 . 1 31 31 GLU N N 15 124.518 0.054 . 1 . . . . . 37 E N . 52828 1 156 . 1 . 1 32 32 GLU H H 1 8.374 0.001 . 1 . . . . . 38 E H . 52828 1 157 . 1 . 1 32 32 GLU C C 13 176.904 0.010 . 1 . . . . . 38 E CO . 52828 1 158 . 1 . 1 32 32 GLU CA C 13 57.058 0.040 . 1 . . . . . 38 E CA . 52828 1 159 . 1 . 1 32 32 GLU CB C 13 30.221 0.043 . 1 . . . . . 38 E CB . 52828 1 160 . 1 . 1 32 32 GLU N N 15 122.308 0.082 . 1 . . . . . 38 E N . 52828 1 161 . 1 . 1 33 33 SER H H 1 8.216 0.001 . 1 . . . . . 39 S H . 52828 1 162 . 1 . 1 33 33 SER C C 13 175.015 0.017 . 1 . . . . . 39 S CO . 52828 1 163 . 1 . 1 33 33 SER CA C 13 58.767 0.026 . 1 . . . . . 39 S CA . 52828 1 164 . 1 . 1 33 33 SER CB C 13 63.748 0.002 . 1 . . . . . 39 S CB . 52828 1 165 . 1 . 1 33 33 SER N N 15 117.194 0.059 . 1 . . . . . 39 S N . 52828 1 166 . 1 . 1 34 34 LYS H H 1 8.232 0.000 . 1 . . . . . 40 K H . 52828 1 167 . 1 . 1 34 34 LYS C C 13 176.611 0.008 . 1 . . . . . 40 K CO . 52828 1 168 . 1 . 1 34 34 LYS CA C 13 56.894 0.021 . 1 . . . . . 40 K CA . 52828 1 169 . 1 . 1 34 34 LYS CB C 13 32.707 0.041 . 1 . . . . . 40 K CB . 52828 1 170 . 1 . 1 34 34 LYS N N 15 124.144 0.055 . 1 . . . . . 40 K N . 52828 1 171 . 1 . 1 35 35 ASP H H 1 8.186 0.001 . 1 . . . . . 41 D H . 52828 1 172 . 1 . 1 35 35 ASP C C 13 176.124 0.015 . 1 . . . . . 41 D CO . 52828 1 173 . 1 . 1 35 35 ASP CA C 13 54.572 0.039 . 1 . . . . . 41 D CA . 52828 1 174 . 1 . 1 35 35 ASP CB C 13 41.321 0.013 . 1 . . . . . 41 D CB . 52828 1 175 . 1 . 1 35 35 ASP N N 15 121.381 0.057 . 1 . . . . . 41 D N . 52828 1 176 . 1 . 1 36 36 ALA H H 1 8.139 0.001 . 1 . . . . . 42 A H . 52828 1 177 . 1 . 1 36 36 ALA C C 13 178.429 0.011 . 1 . . . . . 42 A CO . 52828 1 178 . 1 . 1 36 36 ALA CA C 13 53.102 0.026 . 1 . . . . . 42 A CA . 52828 1 179 . 1 . 1 36 36 ALA CB C 13 19.062 0.042 . 1 . . . . . 42 A CB . 52828 1 180 . 1 . 1 36 36 ALA N N 15 125.199 0.058 . 1 . . . . . 42 A N . 52828 1 181 . 1 . 1 37 37 GLY H H 1 8.337 0.001 . 1 . . . . . 43 G H . 52828 1 182 . 1 . 1 37 37 GLY C C 13 174.310 0.008 . 1 . . . . . 43 G CO . 52828 1 183 . 1 . 1 37 37 GLY CA C 13 45.478 0.011 . 1 . . . . . 43 G CA . 52828 1 184 . 1 . 1 37 37 GLY N N 15 108.169 0.049 . 1 . . . . . 43 G N . 52828 1 185 . 1 . 1 38 38 ILE H H 1 7.831 0.000 . 1 . . . . . 44 I H . 52828 1 186 . 1 . 1 38 38 ILE C C 13 176.437 0.008 . 1 . . . . . 44 I CO . 52828 1 187 . 1 . 1 38 38 ILE CA C 13 61.404 0.035 . 1 . . . . . 44 I CA . 52828 1 188 . 1 . 1 38 38 ILE CB C 13 38.630 0.038 . 1 . . . . . 44 I CB . 52828 1 189 . 1 . 1 38 38 ILE N N 15 120.683 0.054 . 1 . . . . . 44 I N . 52828 1 190 . 1 . 1 39 39 ARG H H 1 8.327 0.001 . 1 . . . . . 45 R H . 52828 1 191 . 1 . 1 39 39 ARG C C 13 176.324 0.012 . 1 . . . . . 45 R CO . 52828 1 192 . 1 . 1 39 39 ARG CA C 13 56.151 0.014 . 1 . . . . . 45 R CA . 52828 1 193 . 1 . 1 39 39 ARG CB C 13 30.794 0.009 . 1 . . . . . 45 R CB . 52828 1 194 . 1 . 1 39 39 ARG N N 15 125.535 0.059 . 1 . . . . . 45 R N . 52828 1 195 . 1 . 1 40 40 THR H H 1 8.088 0.001 . 1 . . . . . 46 T H . 52828 1 196 . 1 . 1 40 40 THR C C 13 174.207 0.005 . 1 . . . . . 46 T CO . 52828 1 197 . 1 . 1 40 40 THR CA C 13 62.100 0.014 . 1 . . . . . 46 T CA . 52828 1 198 . 1 . 1 40 40 THR CB C 13 69.780 0.010 . 1 . . . . . 46 T CB . 52828 1 199 . 1 . 1 40 40 THR N N 15 116.741 0.053 . 1 . . . . . 46 T N . 52828 1 200 . 1 . 1 41 41 LEU H H 1 8.181 0.000 . 1 . . . . . 47 L H . 52828 1 201 . 1 . 1 41 41 LEU C C 13 176.989 0.039 . 1 . . . . . 47 L CO . 52828 1 202 . 1 . 1 41 41 LEU CA C 13 55.310 0.059 . 1 . . . . . 47 L CA . 52828 1 203 . 1 . 1 41 41 LEU CB C 13 42.427 0.021 . 1 . . . . . 47 L CB . 52828 1 204 . 1 . 1 41 41 LEU N N 15 125.649 0.060 . 1 . . . . . 47 L N . 52828 1 205 . 1 . 1 42 42 VAL H H 1 8.042 0.003 . 1 . . . . . 48 V H . 52828 1 206 . 1 . 1 42 42 VAL C C 13 175.806 0.016 . 1 . . . . . 48 V CO . 52828 1 207 . 1 . 1 42 42 VAL CA C 13 62.413 0.011 . 1 . . . . . 48 V CA . 52828 1 208 . 1 . 1 42 42 VAL CB C 13 32.875 0.000 . 1 . . . . . 48 V CB . 52828 1 209 . 1 . 1 42 42 VAL N N 15 122.209 0.052 . 1 . . . . . 48 V N . 52828 1 210 . 1 . 1 43 43 MET H H 1 8.369 0.000 . 1 . . . . . 49 M H . 52828 1 211 . 1 . 1 43 43 MET C C 13 175.813 0.017 . 1 . . . . . 49 M CO . 52828 1 212 . 1 . 1 43 43 MET CA C 13 55.185 0.000 . 1 . . . . . 49 M CA . 52828 1 213 . 1 . 1 43 43 MET CB C 13 32.888 0.037 . 1 . . . . . 49 M CB . 52828 1 214 . 1 . 1 43 43 MET N N 15 125.284 0.070 . 1 . . . . . 49 M N . 52828 1 215 . 1 . 1 44 44 LEU H H 1 8.218 0.001 . 1 . . . . . 50 L H . 52828 1 216 . 1 . 1 44 44 LEU C C 13 177.118 0.013 . 1 . . . . . 50 L CO . 52828 1 217 . 1 . 1 44 44 LEU CA C 13 55.099 0.000 . 1 . . . . . 50 L CA . 52828 1 218 . 1 . 1 44 44 LEU CB C 13 42.858 0.060 . 1 . . . . . 50 L CB . 52828 1 219 . 1 . 1 44 44 LEU N N 15 124.409 0.088 . 1 . . . . . 50 L N . 52828 1 220 . 1 . 1 45 45 ASP H H 1 8.337 0.001 . 1 . . . . . 51 D H . 52828 1 221 . 1 . 1 45 45 ASP C C 13 176.613 0.018 . 1 . . . . . 51 D CO . 52828 1 222 . 1 . 1 45 45 ASP CA C 13 54.120 0.009 . 1 . . . . . 51 D CA . 52828 1 223 . 1 . 1 45 45 ASP CB C 13 41.263 0.000 . 1 . . . . . 51 D CB . 52828 1 224 . 1 . 1 45 45 ASP N N 15 121.775 0.068 . 1 . . . . . 51 D N . 52828 1 225 . 1 . 1 46 46 GLU H H 1 8.364 0.000 . 1 . . . . . 52 E H . 52828 1 226 . 1 . 1 46 46 GLU C C 13 176.825 0.019 . 1 . . . . . 52 E CO . 52828 1 227 . 1 . 1 46 46 GLU CA C 13 57.254 0.034 . 1 . . . . . 52 E CA . 52828 1 228 . 1 . 1 46 46 GLU CB C 13 29.899 0.093 . 1 . . . . . 52 E CB . 52828 1 229 . 1 . 1 46 46 GLU N N 15 121.553 0.055 . 1 . . . . . 52 E N . 52828 1 230 . 1 . 1 47 47 GLN H H 1 8.324 0.001 . 1 . . . . . 53 Q H . 52828 1 231 . 1 . 1 47 47 GLN C C 13 176.606 0.007 . 1 . . . . . 53 Q CO . 52828 1 232 . 1 . 1 47 47 GLN CA C 13 56.096 0.020 . 1 . . . . . 53 Q CA . 52828 1 233 . 1 . 1 47 47 GLN CB C 13 29.344 0.018 . 1 . . . . . 53 Q CB . 52828 1 234 . 1 . 1 47 47 GLN N N 15 120.813 0.057 . 1 . . . . . 53 Q N . 52828 1 235 . 1 . 1 48 48 GLY H H 1 8.248 0.001 . 1 . . . . . 54 G H . 52828 1 236 . 1 . 1 48 48 GLY C C 13 174.060 0.007 . 1 . . . . . 54 G CO . 52828 1 237 . 1 . 1 48 48 GLY CA C 13 45.403 0.019 . 1 . . . . . 54 G CA . 52828 1 238 . 1 . 1 48 48 GLY N N 15 110.059 0.050 . 1 . . . . . 54 G N . 52828 1 239 . 1 . 1 49 49 GLU H H 1 8.294 0.001 . 1 . . . . . 55 E H . 52828 1 240 . 1 . 1 49 49 GLU C C 13 176.484 0.020 . 1 . . . . . 55 E CO . 52828 1 241 . 1 . 1 49 49 GLU CA C 13 56.450 0.036 . 1 . . . . . 55 E CA . 52828 1 242 . 1 . 1 49 49 GLU CB C 13 30.346 0.100 . 1 . . . . . 55 E CB . 52828 1 243 . 1 . 1 49 49 GLU N N 15 121.443 0.049 . 1 . . . . . 55 E N . 52828 1 244 . 1 . 1 50 50 GLN H H 1 8.457 0.001 . 1 . . . . . 56 Q H . 52828 1 245 . 1 . 1 50 50 GLN C C 13 176.050 0.013 . 1 . . . . . 56 Q CO . 52828 1 246 . 1 . 1 50 50 GLN CA C 13 55.912 0.006 . 1 . . . . . 56 Q CA . 52828 1 247 . 1 . 1 50 50 GLN CB C 13 29.083 0.005 . 1 . . . . . 56 Q CB . 52828 1 248 . 1 . 1 50 50 GLN N N 15 122.172 0.061 . 1 . . . . . 56 Q N . 52828 1 249 . 1 . 1 51 51 LEU H H 1 8.248 0.000 . 1 . . . . . 57 L H . 52828 1 250 . 1 . 1 51 51 LEU C C 13 177.091 0.010 . 1 . . . . . 57 L CO . 52828 1 251 . 1 . 1 51 51 LEU CA C 13 55.419 0.000 . 1 . . . . . 57 L CA . 52828 1 252 . 1 . 1 51 51 LEU CB C 13 42.603 0.073 . 1 . . . . . 57 L CB . 52828 1 253 . 1 . 1 51 51 LEU N N 15 124.586 0.061 . 1 . . . . . 57 L N . 52828 1 254 . 1 . 1 52 52 ASP H H 1 8.316 0.002 . 1 . . . . . 58 D H . 52828 1 255 . 1 . 1 52 52 ASP C C 13 175.954 0.008 . 1 . . . . . 58 D CO . 52828 1 256 . 1 . 1 52 52 ASP CA C 13 54.309 0.031 . 1 . . . . . 58 D CA . 52828 1 257 . 1 . 1 52 52 ASP CB C 13 41.070 0.022 . 1 . . . . . 58 D CB . 52828 1 258 . 1 . 1 52 52 ASP N N 15 121.431 0.077 . 1 . . . . . 58 D N . 52828 1 259 . 1 . 1 53 53 ARG H H 1 8.072 0.001 . 1 . . . . . 59 R H . 52828 1 260 . 1 . 1 53 53 ARG C C 13 176.281 0.028 . 1 . . . . . 59 R CO . 52828 1 261 . 1 . 1 53 53 ARG CA C 13 56.017 0.005 . 1 . . . . . 59 R CA . 52828 1 262 . 1 . 1 53 53 ARG CB C 13 30.656 0.005 . 1 . . . . . 59 R CB . 52828 1 263 . 1 . 1 53 53 ARG N N 15 121.777 0.064 . 1 . . . . . 59 R N . 52828 1 264 . 1 . 1 54 54 VAL H H 1 8.156 0.001 . 1 . . . . . 60 V H . 52828 1 265 . 1 . 1 54 54 VAL C C 13 176.319 0.017 . 1 . . . . . 60 V CO . 52828 1 266 . 1 . 1 54 54 VAL CA C 13 62.669 0.001 . 1 . . . . . 60 V CA . 52828 1 267 . 1 . 1 54 54 VAL CB C 13 32.794 0.034 . 1 . . . . . 60 V CB . 52828 1 268 . 1 . 1 54 54 VAL N N 15 122.825 0.068 . 1 . . . . . 60 V N . 52828 1 269 . 1 . 1 55 55 GLU H H 1 8.470 0.000 . 1 . . . . . 61 E H . 52828 1 270 . 1 . 1 55 55 GLU C C 13 176.546 0.009 . 1 . . . . . 61 E CO . 52828 1 271 . 1 . 1 55 55 GLU CA C 13 56.599 0.014 . 1 . . . . . 61 E CA . 52828 1 272 . 1 . 1 55 55 GLU CB C 13 30.153 0.000 . 1 . . . . . 61 E CB . 52828 1 273 . 1 . 1 55 55 GLU N N 15 125.385 0.057 . 1 . . . . . 61 E N . 52828 1 274 . 1 . 1 56 56 GLU H H 1 8.399 0.002 . 1 . . . . . 62 E H . 52828 1 275 . 1 . 1 56 56 GLU C C 13 177.240 0.017 . 1 . . . . . 62 E CO . 52828 1 276 . 1 . 1 56 56 GLU CA C 13 57.139 0.001 . 1 . . . . . 62 E CA . 52828 1 277 . 1 . 1 56 56 GLU CB C 13 30.224 0.007 . 1 . . . . . 62 E CB . 52828 1 278 . 1 . 1 56 56 GLU N N 15 123.099 0.073 . 1 . . . . . 62 E N . 52828 1 279 . 1 . 1 57 57 GLY H H 1 8.414 0.001 . 1 . . . . . 63 G H . 52828 1 280 . 1 . 1 57 57 GLY C C 13 174.491 0.004 . 1 . . . . . 63 G CO . 52828 1 281 . 1 . 1 57 57 GLY CA C 13 45.561 0.019 . 1 . . . . . 63 G CA . 52828 1 282 . 1 . 1 57 57 GLY N N 15 110.361 0.055 . 1 . . . . . 63 G N . 52828 1 283 . 1 . 1 58 58 MET H H 1 8.089 0.000 . 1 . . . . . 64 M H . 52828 1 284 . 1 . 1 58 58 MET C C 13 176.063 0.005 . 1 . . . . . 64 M CO . 52828 1 285 . 1 . 1 58 58 MET CA C 13 55.644 0.044 . 1 . . . . . 64 M CA . 52828 1 286 . 1 . 1 58 58 MET CB C 13 32.657 0.034 . 1 . . . . . 64 M CB . 52828 1 287 . 1 . 1 58 58 MET N N 15 120.068 0.059 . 1 . . . . . 64 M N . 52828 1 288 . 1 . 1 59 59 ASN H H 1 8.332 0.002 . 1 . . . . . 65 N H . 52828 1 289 . 1 . 1 59 59 ASN C C 13 174.883 0.035 . 1 . . . . . 65 N CO . 52828 1 290 . 1 . 1 59 59 ASN CA C 13 53.371 0.000 . 1 . . . . . 65 N CA . 52828 1 291 . 1 . 1 59 59 ASN CB C 13 38.792 0.000 . 1 . . . . . 65 N CB . 52828 1 292 . 1 . 1 59 59 ASN N N 15 119.697 0.063 . 1 . . . . . 65 N N . 52828 1 293 . 1 . 1 60 60 HIS H H 1 8.301 0.004 . 1 . . . . . 66 H H . 52828 1 294 . 1 . 1 60 60 HIS C C 13 174.649 0.036 . 1 . . . . . 66 H CO . 52828 1 295 . 1 . 1 60 60 HIS CA C 13 55.804 0.012 . 1 . . . . . 66 H CA . 52828 1 296 . 1 . 1 60 60 HIS CB C 13 29.426 0.026 . 1 . . . . . 66 H CB . 52828 1 297 . 1 . 1 60 60 HIS N N 15 119.935 0.087 . 1 . . . . . 66 H N . 52828 1 298 . 1 . 1 61 61 ILE H H 1 8.014 0.001 . 1 . . . . . 67 I H . 52828 1 299 . 1 . 1 61 61 ILE C C 13 175.929 0.006 . 1 . . . . . 67 I CO . 52828 1 300 . 1 . 1 61 61 ILE CA C 13 61.398 0.014 . 1 . . . . . 67 I CA . 52828 1 301 . 1 . 1 61 61 ILE CB C 13 38.680 0.000 . 1 . . . . . 67 I CB . 52828 1 302 . 1 . 1 61 61 ILE N N 15 122.544 0.074 . 1 . . . . . 67 I N . 52828 1 303 . 1 . 1 62 62 ASN H H 1 8.472 0.001 . 1 . . . . . 68 N H . 52828 1 304 . 1 . 1 62 62 ASN C C 13 175.347 0.012 . 1 . . . . . 68 N CO . 52828 1 305 . 1 . 1 62 62 ASN CA C 13 53.421 0.009 . 1 . . . . . 68 N CA . 52828 1 306 . 1 . 1 62 62 ASN CB C 13 38.799 0.008 . 1 . . . . . 68 N CB . 52828 1 307 . 1 . 1 62 62 ASN N N 15 123.297 0.056 . 1 . . . . . 68 N N . 52828 1 308 . 1 . 1 63 63 GLN H H 1 8.359 0.001 . 1 . . . . . 69 Q H . 52828 1 309 . 1 . 1 63 63 GLN C C 13 175.808 0.007 . 1 . . . . . 69 Q CO . 52828 1 310 . 1 . 1 63 63 GLN CA C 13 56.439 0.030 . 1 . . . . . 69 Q CA . 52828 1 311 . 1 . 1 63 63 GLN CB C 13 29.340 0.007 . 1 . . . . . 69 Q CB . 52828 1 312 . 1 . 1 63 63 GLN N N 15 122.048 0.065 . 1 . . . . . 69 Q N . 52828 1 313 . 1 . 1 64 64 ASP H H 1 8.337 0.001 . 1 . . . . . 70 D H . 52828 1 314 . 1 . 1 64 64 ASP C C 13 176.663 0.016 . 1 . . . . . 70 D CO . 52828 1 315 . 1 . 1 64 64 ASP CA C 13 54.826 0.116 . 1 . . . . . 70 D CA . 52828 1 316 . 1 . 1 64 64 ASP CB C 13 41.056 0.014 . 1 . . . . . 70 D CB . 52828 1 317 . 1 . 1 64 64 ASP N N 15 121.868 0.047 . 1 . . . . . 70 D N . 52828 1 318 . 1 . 1 65 65 MET H H 1 8.201 0.001 . 1 . . . . . 71 M H . 52828 1 319 . 1 . 1 65 65 MET C C 13 176.697 0.010 . 1 . . . . . 71 M CO . 52828 1 320 . 1 . 1 65 65 MET CA C 13 55.971 0.073 . 1 . . . . . 71 M CA . 52828 1 321 . 1 . 1 65 65 MET CB C 13 32.468 0.000 . 1 . . . . . 71 M CB . 52828 1 322 . 1 . 1 65 65 MET N N 15 121.699 0.053 . 1 . . . . . 71 M N . 52828 1 323 . 1 . 1 66 66 LYS H H 1 8.219 0.001 . 1 . . . . . 72 K H . 52828 1 324 . 1 . 1 66 66 LYS C C 13 177.377 0.017 . 1 . . . . . 72 K CO . 52828 1 325 . 1 . 1 66 66 LYS CA C 13 57.078 0.000 . 1 . . . . . 72 K CA . 52828 1 326 . 1 . 1 66 66 LYS CB C 13 32.650 0.075 . 1 . . . . . 72 K CB . 52828 1 327 . 1 . 1 66 66 LYS N N 15 122.716 0.065 . 1 . . . . . 72 K N . 52828 1 328 . 1 . 1 67 67 GLU H H 1 8.307 0.000 . 1 . . . . . 73 E H . 52828 1 329 . 1 . 1 67 67 GLU C C 13 176.861 0.006 . 1 . . . . . 73 E CO . 52828 1 330 . 1 . 1 67 67 GLU CA C 13 57.245 0.042 . 1 . . . . . 73 E CA . 52828 1 331 . 1 . 1 67 67 GLU CB C 13 29.934 0.058 . 1 . . . . . 73 E CB . 52828 1 332 . 1 . 1 67 67 GLU N N 15 122.207 0.064 . 1 . . . . . 73 E N . 52828 1 333 . 1 . 1 68 68 ALA H H 1 8.156 0.001 . 1 . . . . . 74 A H . 52828 1 334 . 1 . 1 68 68 ALA C C 13 178.462 0.015 . 1 . . . . . 74 A CO . 52828 1 335 . 1 . 1 68 68 ALA CA C 13 53.220 0.016 . 1 . . . . . 74 A CA . 52828 1 336 . 1 . 1 68 68 ALA CB C 13 18.912 0.049 . 1 . . . . . 74 A CB . 52828 1 337 . 1 . 1 68 68 ALA N N 15 124.463 0.051 . 1 . . . . . 74 A N . 52828 1 338 . 1 . 1 69 69 GLU H H 1 8.152 0.000 . 1 . . . . . 75 E H . 52828 1 339 . 1 . 1 69 69 GLU C C 13 177.066 0.006 . 1 . . . . . 75 E CO . 52828 1 340 . 1 . 1 69 69 GLU CA C 13 57.185 0.000 . 1 . . . . . 75 E CA . 52828 1 341 . 1 . 1 69 69 GLU CB C 13 29.953 0.031 . 1 . . . . . 75 E CB . 52828 1 342 . 1 . 1 69 69 GLU N N 15 119.951 0.058 . 1 . . . . . 75 E N . 52828 1 343 . 1 . 1 70 70 LYS H H 1 8.055 0.002 . 1 . . . . . 76 K H . 52828 1 344 . 1 . 1 70 70 LYS C C 13 176.582 0.024 . 1 . . . . . 76 K CO . 52828 1 345 . 1 . 1 70 70 LYS CA C 13 57.087 0.014 . 1 . . . . . 76 K CA . 52828 1 346 . 1 . 1 70 70 LYS CB C 13 32.877 0.055 . 1 . . . . . 76 K CB . 52828 1 347 . 1 . 1 70 70 LYS N N 15 122.098 0.056 . 1 . . . . . 76 K N . 52828 1 348 . 1 . 1 71 71 ASN H H 1 8.316 0.002 . 1 . . . . . 77 N H . 52828 1 349 . 1 . 1 71 71 ASN C C 13 175.465 0.006 . 1 . . . . . 77 N CO . 52828 1 350 . 1 . 1 71 71 ASN CA C 13 53.448 0.006 . 1 . . . . . 77 N CA . 52828 1 351 . 1 . 1 71 71 ASN CB C 13 38.744 0.033 . 1 . . . . . 77 N CB . 52828 1 352 . 1 . 1 71 71 ASN N N 15 119.593 0.060 . 1 . . . . . 77 N N . 52828 1 353 . 1 . 1 72 72 LEU H H 1 8.063 0.002 . 1 . . . . . 78 L H . 52828 1 354 . 1 . 1 72 72 LEU C C 13 177.757 0.003 . 1 . . . . . 78 L CO . 52828 1 355 . 1 . 1 72 72 LEU CA C 13 55.736 0.020 . 1 . . . . . 78 L CA . 52828 1 356 . 1 . 1 72 72 LEU CB C 13 42.123 0.037 . 1 . . . . . 78 L CB . 52828 1 357 . 1 . 1 72 72 LEU N N 15 122.988 0.061 . 1 . . . . . 78 L N . 52828 1 358 . 1 . 1 73 73 LYS H H 1 8.100 0.001 . 1 . . . . . 79 K H . 52828 1 359 . 1 . 1 73 73 LYS C C 13 176.582 0.016 . 1 . . . . . 79 K CO . 52828 1 360 . 1 . 1 73 73 LYS CA C 13 56.916 0.062 . 1 . . . . . 79 K CA . 52828 1 361 . 1 . 1 73 73 LYS CB C 13 32.816 0.096 . 1 . . . . . 79 K CB . 52828 1 362 . 1 . 1 73 73 LYS N N 15 121.463 0.053 . 1 . . . . . 79 K N . 52828 1 363 . 1 . 1 74 74 ASP H H 1 8.146 0.000 . 1 . . . . . 80 D H . 52828 1 364 . 1 . 1 74 74 ASP C C 13 176.291 0.009 . 1 . . . . . 80 D CO . 52828 1 365 . 1 . 1 74 74 ASP CA C 13 54.478 0.037 . 1 . . . . . 80 D CA . 52828 1 366 . 1 . 1 74 74 ASP CB C 13 41.075 0.038 . 1 . . . . . 80 D CB . 52828 1 367 . 1 . 1 74 74 ASP N N 15 121.390 0.053 . 1 . . . . . 80 D N . 52828 1 368 . 1 . 1 75 75 LEU H H 1 8.038 0.001 . 1 . . . . . 81 L H . 52828 1 369 . 1 . 1 75 75 LEU C C 13 178.071 0.012 . 1 . . . . . 81 L CO . 52828 1 370 . 1 . 1 75 75 LEU CA C 13 55.611 0.056 . 1 . . . . . 81 L CA . 52828 1 371 . 1 . 1 75 75 LEU CB C 13 42.209 0.031 . 1 . . . . . 81 L CB . 52828 1 372 . 1 . 1 75 75 LEU N N 15 122.968 0.052 . 1 . . . . . 81 L N . 52828 1 373 . 1 . 1 76 76 GLY H H 1 8.389 0.000 . 1 . . . . . 82 G H . 52828 1 374 . 1 . 1 76 76 GLY C C 13 173.375 0.005 . 1 . . . . . 82 G CO . 52828 1 375 . 1 . 1 76 76 GLY CA C 13 45.565 0.007 . 1 . . . . . 82 G CA . 52828 1 376 . 1 . 1 76 76 GLY N N 15 110.348 0.056 . 1 . . . . . 82 G N . 52828 1 377 . 1 . 1 77 77 LYS H H 1 7.630 0.000 . 1 . . . . . 83 K H . 52828 1 378 . 1 . 1 77 77 LYS C C 13 181.342 0.000 . 1 . . . . . 83 K CO . 52828 1 379 . 1 . 1 77 77 LYS CA C 13 57.398 0.000 . 1 . . . . . 83 K CA . 52828 1 380 . 1 . 1 77 77 LYS CB C 13 33.691 0.000 . 1 . . . . . 83 K CB . 52828 1 381 . 1 . 1 77 77 LYS N N 15 126.242 0.055 . 1 . . . . . 83 K N . 52828 1 stop_ save_