data_27046 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27046 _Entry.Title ; Backbone chemical shift assignments for the oxidized alpha-crystallin domain of HSP27 (HSPB1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-09 _Entry.Accession_date 2017-03-09 _Entry.Last_release_date 2017-03-09 _Entry.Original_release_date 2017-03-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 T. Alderson . Reid . . 27046 2 Heidi Gastall . Y. . . 27046 3 Justin Benesch . L.P. . . 27046 4 Andrew Baldwin . J. . . 27046 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Oxford' . 27046 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27046 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 249 27046 '15N chemical shifts' 77 27046 '1H chemical shifts' 82 27046 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-06-30 . original BMRB . 27046 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25645 'Chemical Shift Assignments and Structure of HSPB1_ACD' 27046 PDB 2n3j 'Solution Structure of the alpha-crystallin domain from the redox-sensitive chaperone, HSPB1' 27046 PDB 4mjh 'Human Hsp27 core domain in complex with C-terminal peptide' 27046 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27046 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28547731 _Citation.Full_citation . _Citation.Title ; Proline isomerization in the C-terminal region of HSP27 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Stress Chaperones' _Citation.Journal_name_full 'Cell stress & chaperones' _Citation.Journal_volume 22 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1466-1268 _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 639 _Citation.Page_last 651 _Citation.Year 2017 _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 'T Reid' Alderson T. R. . . 27046 1 2 Justin Benesch . . . . 27046 1 3 Andrew Baldwin A. J. . . 27046 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27046 _Assembly.ID 1 _Assembly.Name 'cHSP27 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Symmetric homo-dimer with an intermolecular disulfide bond between adjacent C137 residues.' _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 cHSP27_dimer 1 $cHSP27 A . yes native no no 1 . . 27046 1 2 cHSP27_dimer2 1 $cHSP27 B . yes native no no 1 . . 27046 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 54 54 SG . 2 . 1 CYS 54 54 SG . cHSP27_dimer 137 CYS SG . cHSP27_dimer2 137 CYS SG 27046 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2n3j . . 'solution NMR' . . . 27046 1 yes PDB 4mjh . . X-ray . . . 27046 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cHSP27 _Entity.Sf_category entity _Entity.Sf_framecode cHSP27 _Entity.Entry_ID 27046 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cHSP27 _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 ; GVSEIRHTADRWRVSLDVNH FAPDELTVKTKDGVVEITGK HEERQDEHGYISRCFTRKYT LPPGVDPTQVSSSLSPEGTL TVEAPMPK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Starts at residue #84 (e.g. G84-V85-S86...)' _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 ; The residue C137 forms an intermolecular disulfide bond. The protein is a symmetric homo-dimer. ; _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 84 GLY . 27046 1 2 85 VAL . 27046 1 3 86 SER . 27046 1 4 87 GLU . 27046 1 5 88 ILE . 27046 1 6 89 ARG . 27046 1 7 90 HIS . 27046 1 8 91 THR . 27046 1 9 92 ALA . 27046 1 10 93 ASP . 27046 1 11 94 ARG . 27046 1 12 95 TRP . 27046 1 13 96 ARG . 27046 1 14 97 VAL . 27046 1 15 98 SER . 27046 1 16 99 LEU . 27046 1 17 100 ASP . 27046 1 18 101 VAL . 27046 1 19 102 ASN . 27046 1 20 103 HIS . 27046 1 21 104 PHE . 27046 1 22 105 ALA . 27046 1 23 106 PRO . 27046 1 24 107 ASP . 27046 1 25 108 GLU . 27046 1 26 109 LEU . 27046 1 27 110 THR . 27046 1 28 111 VAL . 27046 1 29 112 LYS . 27046 1 30 113 THR . 27046 1 31 114 LYS . 27046 1 32 115 ASP . 27046 1 33 116 GLY . 27046 1 34 117 VAL . 27046 1 35 118 VAL . 27046 1 36 119 GLU . 27046 1 37 120 ILE . 27046 1 38 121 THR . 27046 1 39 122 GLY . 27046 1 40 123 LYS . 27046 1 41 124 HIS . 27046 1 42 125 GLU . 27046 1 43 126 GLU . 27046 1 44 127 ARG . 27046 1 45 128 GLN . 27046 1 46 129 ASP . 27046 1 47 130 GLU . 27046 1 48 131 HIS . 27046 1 49 132 GLY . 27046 1 50 133 TYR . 27046 1 51 134 ILE . 27046 1 52 135 SER . 27046 1 53 136 ARG . 27046 1 54 137 CYS . 27046 1 55 138 PHE . 27046 1 56 139 THR . 27046 1 57 140 ARG . 27046 1 58 141 LYS . 27046 1 59 142 TYR . 27046 1 60 143 THR . 27046 1 61 144 LEU . 27046 1 62 145 PRO . 27046 1 63 146 PRO . 27046 1 64 147 GLY . 27046 1 65 148 VAL . 27046 1 66 149 ASP . 27046 1 67 150 PRO . 27046 1 68 151 THR . 27046 1 69 152 GLN . 27046 1 70 153 VAL . 27046 1 71 154 SER . 27046 1 72 155 SER . 27046 1 73 156 SER . 27046 1 74 157 LEU . 27046 1 75 158 SER . 27046 1 76 159 PRO . 27046 1 77 160 GLU . 27046 1 78 161 GLY . 27046 1 79 162 THR . 27046 1 80 163 LEU . 27046 1 81 164 THR . 27046 1 82 165 VAL . 27046 1 83 166 GLU . 27046 1 84 167 ALA . 27046 1 85 168 PRO . 27046 1 86 169 MET . 27046 1 87 170 PRO . 27046 1 88 171 LYS . 27046 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27046 1 . VAL 2 2 27046 1 . SER 3 3 27046 1 . GLU 4 4 27046 1 . ILE 5 5 27046 1 . ARG 6 6 27046 1 . HIS 7 7 27046 1 . THR 8 8 27046 1 . ALA 9 9 27046 1 . ASP 10 10 27046 1 . ARG 11 11 27046 1 . TRP 12 12 27046 1 . ARG 13 13 27046 1 . VAL 14 14 27046 1 . SER 15 15 27046 1 . LEU 16 16 27046 1 . ASP 17 17 27046 1 . VAL 18 18 27046 1 . ASN 19 19 27046 1 . HIS 20 20 27046 1 . PHE 21 21 27046 1 . ALA 22 22 27046 1 . PRO 23 23 27046 1 . ASP 24 24 27046 1 . GLU 25 25 27046 1 . LEU 26 26 27046 1 . THR 27 27 27046 1 . VAL 28 28 27046 1 . LYS 29 29 27046 1 . THR 30 30 27046 1 . LYS 31 31 27046 1 . ASP 32 32 27046 1 . GLY 33 33 27046 1 . VAL 34 34 27046 1 . VAL 35 35 27046 1 . GLU 36 36 27046 1 . ILE 37 37 27046 1 . THR 38 38 27046 1 . GLY 39 39 27046 1 . LYS 40 40 27046 1 . HIS 41 41 27046 1 . GLU 42 42 27046 1 . GLU 43 43 27046 1 . ARG 44 44 27046 1 . GLN 45 45 27046 1 . ASP 46 46 27046 1 . GLU 47 47 27046 1 . HIS 48 48 27046 1 . GLY 49 49 27046 1 . TYR 50 50 27046 1 . ILE 51 51 27046 1 . SER 52 52 27046 1 . ARG 53 53 27046 1 . CYS 54 54 27046 1 . PHE 55 55 27046 1 . THR 56 56 27046 1 . ARG 57 57 27046 1 . LYS 58 58 27046 1 . TYR 59 59 27046 1 . THR 60 60 27046 1 . LEU 61 61 27046 1 . PRO 62 62 27046 1 . PRO 63 63 27046 1 . GLY 64 64 27046 1 . VAL 65 65 27046 1 . ASP 66 66 27046 1 . PRO 67 67 27046 1 . THR 68 68 27046 1 . GLN 69 69 27046 1 . VAL 70 70 27046 1 . SER 71 71 27046 1 . SER 72 72 27046 1 . SER 73 73 27046 1 . LEU 74 74 27046 1 . SER 75 75 27046 1 . PRO 76 76 27046 1 . GLU 77 77 27046 1 . GLY 78 78 27046 1 . THR 79 79 27046 1 . LEU 80 80 27046 1 . THR 81 81 27046 1 . VAL 82 82 27046 1 . GLU 83 83 27046 1 . ALA 84 84 27046 1 . PRO 85 85 27046 1 . MET 86 86 27046 1 . PRO 87 87 27046 1 . LYS 88 88 27046 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27046 _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 $cHSP27 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . hspb1 . 27046 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27046 _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 $cHSP27 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET28a . . 'Hexahistidine tag followed by a TEV protease recognition site followed by cHSP27 amino acids.' 27046 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27046 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C,15N]-cHSP27 in 30 mM NaH2PO4, 2 mM EDTA, pH 7' _Sample.Aggregate_sample_number . _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 cHSP27 '[U-100% 13C; U-100% 15N]' . . 1 $cHSP27 . . 1 . . mM . . . . 27046 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 27046 1 3 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 27046 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 27046 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 27046 1 pH 7 . pH 27046 1 pressure 1 . atm 27046 1 temperature 298 . K 27046 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27046 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27046 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27046 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27046 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Room temperature probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27046 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 'Room temperature probe' . . 27046 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27046 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27046 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27046 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27046 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27046 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27046 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27046 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27046 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . 27046 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 27046 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . 27046 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27046 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '3D HNCO' . . . 27046 1 2 '3D HNCA' . . . 27046 1 3 '3D HN(CO)CA' . . . 27046 1 4 '3D HN(CA)CO' . . . 27046 1 5 '3D C(CO)NH' . . . 27046 1 6 '2D 1H-15N HSQC' . . . 27046 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL C C 13 175.856 0.1 . . . . . . 85 V C . 27046 1 2 . 1 1 2 2 VAL CA C 13 62.450 0.1 . . . . . . 85 V CA . 27046 1 3 . 1 1 2 2 VAL CB C 13 33.230 0.1 . . . . . . 85 V CB . 27046 1 4 . 1 1 3 3 SER H H 1 8.379 0.01 . . . . . . 86 S HN . 27046 1 5 . 1 1 3 3 SER C C 13 174.026 0.1 . . . . . . 86 S C . 27046 1 6 . 1 1 3 3 SER CA C 13 60.810 0.1 . . . . . . 86 S CA . 27046 1 7 . 1 1 3 3 SER CB C 13 63.670 0.1 . . . . . . 86 S CB . 27046 1 8 . 1 1 3 3 SER N N 15 119.454 0.05 . . . . . . 86 S N . 27046 1 9 . 1 1 4 4 GLU H H 1 8.487 0.01 . . . . . . 87 E HN . 27046 1 10 . 1 1 4 4 GLU C C 13 175.451 0.1 . . . . . . 87 E C . 27046 1 11 . 1 1 4 4 GLU CA C 13 56.280 0.1 . . . . . . 87 E CA . 27046 1 12 . 1 1 4 4 GLU CB C 13 31.290 0.1 . . . . . . 87 E CB . 27046 1 13 . 1 1 4 4 GLU N N 15 123.690 0.05 . . . . . . 87 E N . 27046 1 14 . 1 1 5 5 ILE H H 1 8.220 0.01 . . . . . . 88 I HN . 27046 1 15 . 1 1 5 5 ILE C C 13 176.249 0.1 . . . . . . 88 I C . 27046 1 16 . 1 1 5 5 ILE CA C 13 60.850 0.1 . . . . . . 88 I CA . 27046 1 17 . 1 1 5 5 ILE CB C 13 37.720 0.1 . . . . . . 88 I CB . 27046 1 18 . 1 1 5 5 ILE N N 15 122.268 0.05 . . . . . . 88 I N . 27046 1 19 . 1 1 6 6 ARG H H 1 8.338 0.01 . . . . . . 89 R H . 27046 1 20 . 1 1 6 6 ARG CA C 13 54.98 0.1 . . . . . . 89 R CA . 27046 1 21 . 1 1 6 6 ARG N N 15 126.514 0.05 . . . . . . 89 R N . 27046 1 22 . 1 1 7 7 HIS C C 13 176.464 0.1 . . . . . . 90 H C . 27046 1 23 . 1 1 7 7 HIS CA C 13 56.092 0.1 . . . . . . 90 H CA . 27046 1 24 . 1 1 7 7 HIS CB C 13 31.487 0.1 . . . . . . 90 H CB . 27046 1 25 . 1 1 8 8 THR H H 1 8.689 0.01 . . . . . . 91 T HN . 27046 1 26 . 1 1 8 8 THR C C 13 174.466 0.1 . . . . . . 91 T C . 27046 1 27 . 1 1 8 8 THR CA C 13 60.600 0.1 . . . . . . 91 T CA . 27046 1 28 . 1 1 8 8 THR CB C 13 70.770 0.1 . . . . . . 91 T CB . 27046 1 29 . 1 1 8 8 THR N N 15 115.185 0.05 . . . . . . 91 T N . 27046 1 30 . 1 1 9 9 ALA H H 1 8.497 0.01 . . . . . . 92 A HN . 27046 1 31 . 1 1 9 9 ALA HB1 H 1 1.135 0.01 . . . . . . 92 A HB . 27046 1 32 . 1 1 9 9 ALA HB2 H 1 1.135 0.01 . . . . . . 92 A HB . 27046 1 33 . 1 1 9 9 ALA HB3 H 1 1.135 0.01 . . . . . . 92 A HB . 27046 1 34 . 1 1 9 9 ALA C C 13 177.712 0.1 . . . . . . 92 A C . 27046 1 35 . 1 1 9 9 ALA CA C 13 53.650 0.1 . . . . . . 92 A CA . 27046 1 36 . 1 1 9 9 ALA CB C 13 19.060 0.1 . . . . . . 92 A CB . 27046 1 37 . 1 1 9 9 ALA N N 15 123.340 0.05 . . . . . . 92 A N . 27046 1 38 . 1 1 10 10 ASP H H 1 8.227 0.01 . . . . . . 93 D HN . 27046 1 39 . 1 1 10 10 ASP C C 13 176.375 0.1 . . . . . . 93 D C . 27046 1 40 . 1 1 10 10 ASP CA C 13 54.140 0.1 . . . . . . 93 D CA . 27046 1 41 . 1 1 10 10 ASP CB C 13 41.740 0.1 . . . . . . 93 D CB . 27046 1 42 . 1 1 10 10 ASP N N 15 114.544 0.05 . . . . . . 93 D N . 27046 1 43 . 1 1 11 11 ARG H H 1 7.927 0.01 . . . . . . 94 R HN . 27046 1 44 . 1 1 11 11 ARG C C 13 173.972 0.1 . . . . . . 94 R C . 27046 1 45 . 1 1 11 11 ARG CA C 13 55.300 0.1 . . . . . . 94 R CA . 27046 1 46 . 1 1 11 11 ARG CB C 13 33.250 0.1 . . . . . . 94 R CB . 27046 1 47 . 1 1 11 11 ARG N N 15 121.211 0.05 . . . . . . 94 R N . 27046 1 48 . 1 1 12 12 TRP H H 1 9.148 0.01 . . . . . . 95 W HN . 27046 1 49 . 1 1 12 12 TRP C C 13 175.193 0.1 . . . . . . 95 W C . 27046 1 50 . 1 1 12 12 TRP CA C 13 57.374 0.1 . . . . . . 95 W CA . 27046 1 51 . 1 1 12 12 TRP N N 15 128.685 0.05 . . . . . . 95 W N . 27046 1 52 . 1 1 13 13 ARG C C 13 173.634 0.1 . . . . . . 96 R C . 27046 1 53 . 1 1 13 13 ARG CA C 13 55.330 0.1 . . . . . . 96 R CA . 27046 1 54 . 1 1 13 13 ARG CB C 13 33.820 0.1 . . . . . . 96 R CB . 27046 1 55 . 1 1 14 14 VAL H H 1 8.346 0.01 . . . . . . 97 V HN . 27046 1 56 . 1 1 14 14 VAL C C 13 173.800 0.1 . . . . . . 97 V C . 27046 1 57 . 1 1 14 14 VAL CA C 13 59.360 0.1 . . . . . . 97 V CA . 27046 1 58 . 1 1 14 14 VAL CB C 13 35.290 0.1 . . . . . . 97 V CB . 27046 1 59 . 1 1 14 14 VAL N N 15 119.863 0.05 . . . . . . 97 V N . 27046 1 60 . 1 1 15 15 SER H H 1 8.265 0.01 . . . . . . 98 S HN . 27046 1 61 . 1 1 15 15 SER C C 13 172.784 0.1 . . . . . . 98 S C . 27046 1 62 . 1 1 15 15 SER CA C 13 56.977 0.1 . . . . . . 98 S CA . 27046 1 63 . 1 1 15 15 SER CB C 13 66.363 0.1 . . . . . . 98 S CB . 27046 1 64 . 1 1 15 15 SER N N 15 115.758 0.05 . . . . . . 98 S N . 27046 1 65 . 1 1 16 16 LEU H H 1 9.241 0.01 . . . . . . 99 L HN . 27046 1 66 . 1 1 16 16 LEU C C 13 174.712 0.1 . . . . . . 99 L C . 27046 1 67 . 1 1 16 16 LEU CA C 13 54.137 0.1 . . . . . . 99 L CA . 27046 1 68 . 1 1 16 16 LEU CB C 13 45.157 0.1 . . . . . . 99 L CB . 27046 1 69 . 1 1 16 16 LEU N N 15 123.601 0.05 . . . . . . 99 L N . 27046 1 70 . 1 1 17 17 ASP H H 1 8.428 0.01 . . . . . . 100 D HN . 27046 1 71 . 1 1 17 17 ASP C C 13 176.632 0.1 . . . . . . 100 D C . 27046 1 72 . 1 1 17 17 ASP CA C 13 54.671 0.1 . . . . . . 100 D CA . 27046 1 73 . 1 1 17 17 ASP CB C 13 40.835 0.1 . . . . . . 100 D CB . 27046 1 74 . 1 1 17 17 ASP N N 15 123.383 0.05 . . . . . . 100 D N . 27046 1 75 . 1 1 18 18 VAL H H 1 8.799 0.01 . . . . . . 101 V HN . 27046 1 76 . 1 1 18 18 VAL C C 13 176.457 0.1 . . . . . . 101 V C . 27046 1 77 . 1 1 18 18 VAL CA C 13 59.435 0.1 . . . . . . 101 V CA . 27046 1 78 . 1 1 18 18 VAL N N 15 121.203 0.05 . . . . . . 101 V N . 27046 1 79 . 1 1 19 19 ASN H H 1 8.10 0.01 . . . . . . 102 N HN . 27046 1 80 . 1 1 19 19 ASN C C 13 175.657 0.1 . . . . . . 102 N C . 27046 1 81 . 1 1 19 19 ASN CA C 13 56.558 0.1 . . . . . . 102 N CA . 27046 1 82 . 1 1 19 19 ASN CB C 13 38.972 0.1 . . . . . . 102 N CB . 27046 1 83 . 1 1 19 19 ASN N N 15 119.118 0.05 . . . . . . 102 N N . 27046 1 84 . 1 1 20 20 HIS H H 1 7.956 0.01 . . . . . . 103 H HN . 27046 1 85 . 1 1 20 20 HIS C C 13 174.134 0.1 . . . . . . 103 H C . 27046 1 86 . 1 1 20 20 HIS CA C 13 57.931 0.1 . . . . . . 103 H CA . 27046 1 87 . 1 1 20 20 HIS CB C 13 30.240 0.1 . . . . . . 103 H CB . 27046 1 88 . 1 1 20 20 HIS N N 15 113.744 0.05 . . . . . . 103 H N . 27046 1 89 . 1 1 21 21 PHE H H 1 8.342 0.01 . . . . . . 104 F HN . 27046 1 90 . 1 1 21 21 PHE C C 13 174.094 0.1 . . . . . . 104 F C . 27046 1 91 . 1 1 21 21 PHE CA C 13 58.101 0.1 . . . . . . 104 F CA . 27046 1 92 . 1 1 21 21 PHE CB C 13 40.987 0.1 . . . . . . 104 F CB . 27046 1 93 . 1 1 21 21 PHE N N 15 117.361 0.05 . . . . . . 104 F N . 27046 1 94 . 1 1 22 22 ALA H H 1 9.336 0.01 . . . . . . 105 A HN . 27046 1 95 . 1 1 22 22 ALA C C 13 177.115 0.1 . . . . . . 105 A C . 27046 1 96 . 1 1 22 22 ALA CA C 13 49.928 0.1 . . . . . . 105 A CA . 27046 1 97 . 1 1 22 22 ALA N N 15 126.918 0.05 . . . . . . 105 A N . 27046 1 98 . 1 1 23 23 PRO C C 13 178.389 0.1 . . . . . . 106 P C . 27046 1 99 . 1 1 23 23 PRO CA C 13 66.238 0.1 . . . . . . 106 P CA . 27046 1 100 . 1 1 23 23 PRO CB C 13 31.790 0.1 . . . . . . 106 P CB . 27046 1 101 . 1 1 24 24 ASP H H 1 8.205 0.01 . . . . . . 107 D HN . 27046 1 102 . 1 1 24 24 ASP C C 13 176.993 0.1 . . . . . . 107 D C . 27046 1 103 . 1 1 24 24 ASP CA C 13 54.468 0.1 . . . . . . 107 D CA . 27046 1 104 . 1 1 24 24 ASP CB C 13 39.67 0.1 . . . . . . 107 D CB . 27046 1 105 . 1 1 24 24 ASP N N 15 110.354 0.05 . . . . . . 107 D N . 27046 1 106 . 1 1 25 25 GLU H H 1 8.223 0.01 . . . . . . 108 E HN . 27046 1 107 . 1 1 25 25 GLU C C 13 174.932 0.1 . . . . . . 108 E C . 27046 1 108 . 1 1 25 25 GLU CA C 13 55.980 0.1 . . . . . . 108 E CA . 27046 1 109 . 1 1 25 25 GLU CB C 13 30.134 0.1 . . . . . . 108 E CB . 27046 1 110 . 1 1 25 25 GLU N N 15 120.277 0.05 . . . . . . 108 E N . 27046 1 111 . 1 1 26 26 LEU H H 1 7.168 0.01 . . . . . . 109 L HN . 27046 1 112 . 1 1 26 26 LEU C C 13 176.579 0.1 . . . . . . 109 L C . 27046 1 113 . 1 1 26 26 LEU CA C 13 53.165 0.1 . . . . . . 109 L CA . 27046 1 114 . 1 1 26 26 LEU CB C 13 46.283 0.1 . . . . . . 109 L CB . 27046 1 115 . 1 1 26 26 LEU N N 15 120.351 0.05 . . . . . . 109 L N . 27046 1 116 . 1 1 27 27 THR H H 1 8.857 0.01 . . . . . . 110 T HN . 27046 1 117 . 1 1 27 27 THR C C 13 172.765 0.1 . . . . . . 110 T C . 27046 1 118 . 1 1 27 27 THR CA C 13 61.038 0.1 . . . . . . 110 T CA . 27046 1 119 . 1 1 27 27 THR CB C 13 71.786 0.1 . . . . . . 110 T CB . 27046 1 120 . 1 1 27 27 THR N N 15 115.131 0.05 . . . . . . 110 T N . 27046 1 121 . 1 1 28 28 VAL H H 1 8.532 0.01 . . . . . . 111 V HN . 27046 1 122 . 1 1 28 28 VAL C C 13 175.200 0.1 . . . . . . 111 V C . 27046 1 123 . 1 1 28 28 VAL CA C 13 61.704 0.1 . . . . . . 111 V CA . 27046 1 124 . 1 1 28 28 VAL CB C 13 34.050 0.1 . . . . . . 111 V CB . 27046 1 125 . 1 1 28 28 VAL N N 15 124.709 0.05 . . . . . . 111 V N . 27046 1 126 . 1 1 29 29 LYS H H 1 9.133 0.01 . . . . . . 112 K HN . 27046 1 127 . 1 1 29 29 LYS C C 13 174.771 0.1 . . . . . . 112 K C . 27046 1 128 . 1 1 29 29 LYS CA C 13 54.970 0.1 . . . . . . 112 K CA . 27046 1 129 . 1 1 29 29 LYS CB C 13 36.648 0.1 . . . . . . 112 K CB . 27046 1 130 . 1 1 29 29 LYS N N 15 127.749 0.05 . . . . . . 112 K N . 27046 1 131 . 1 1 30 30 THR H H 1 8.601 0.01 . . . . . . 113 T HN . 27046 1 132 . 1 1 30 30 THR C C 13 174.206 0.1 . . . . . . 113 T C . 27046 1 133 . 1 1 30 30 THR CA C 13 61.211 0.1 . . . . . . 113 T CA . 27046 1 134 . 1 1 30 30 THR CB C 13 69.582 0.1 . . . . . . 113 T CB . 27046 1 135 . 1 1 30 30 THR N N 15 118.477 0.05 . . . . . . 113 T N . 27046 1 136 . 1 1 31 31 LYS H H 1 8.734 0.01 . . . . . . 114 K HN . 27046 1 137 . 1 1 31 31 LYS C C 13 175.231 0.1 . . . . . . 114 K C . 27046 1 138 . 1 1 31 31 LYS CA C 13 55.752 0.1 . . . . . . 114 K CA . 27046 1 139 . 1 1 31 31 LYS CB C 13 34.752 0.1 . . . . . . 114 K CB . 27046 1 140 . 1 1 31 31 LYS N N 15 125.406 0.05 . . . . . . 114 K N . 27046 1 141 . 1 1 32 32 ASP H H 1 9.053 0.01 . . . . . . 115 D HN . 27046 1 142 . 1 1 32 32 ASP C C 13 175.938 0.1 . . . . . . 115 D C . 27046 1 143 . 1 1 32 32 ASP CA C 13 55.855 0.1 . . . . . . 115 D CA . 27046 1 144 . 1 1 32 32 ASP CB C 13 39.835 0.1 . . . . . . 115 D CB . 27046 1 145 . 1 1 32 32 ASP N N 15 124.036 0.05 . . . . . . 115 D N . 27046 1 146 . 1 1 33 33 GLY H H 1 8.744 0.01 . . . . . . 116 G HN . 27046 1 147 . 1 1 33 33 GLY C C 13 173.585 0.1 . . . . . . 116 G C . 27046 1 148 . 1 1 33 33 GLY CA C 13 46.023 0.1 . . . . . . 116 G CA . 27046 1 149 . 1 1 33 33 GLY N N 15 105.293 0.05 . . . . . . 116 G N . 27046 1 150 . 1 1 34 34 VAL H H 1 7.875 0.01 . . . . . . 117 V HN . 27046 1 151 . 1 1 34 34 VAL C C 13 174.870 0.1 . . . . . . 117 V C . 27046 1 152 . 1 1 34 34 VAL CA C 13 60.097 0.1 . . . . . . 117 V CA . 27046 1 153 . 1 1 34 34 VAL CB C 13 37.815 0.1 . . . . . . 117 V CB . 27046 1 154 . 1 1 34 34 VAL N N 15 119.951 0.05 . . . . . . 117 V N . 27046 1 155 . 1 1 35 35 VAL H H 1 8.993 0.01 . . . . . . 118 V HN . 27046 1 156 . 1 1 35 35 VAL C C 13 173.817 0.1 . . . . . . 118 V C . 27046 1 157 . 1 1 35 35 VAL CA C 13 61.285 0.1 . . . . . . 118 V CA . 27046 1 158 . 1 1 35 35 VAL CB C 13 33.946 0.1 . . . . . . 118 V CB . 27046 1 159 . 1 1 35 35 VAL N N 15 124.728 0.05 . . . . . . 118 V N . 27046 1 160 . 1 1 36 36 GLU H H 1 9.473 0.01 . . . . . . 119 E HN . 27046 1 161 . 1 1 36 36 GLU C C 13 175.151 0.1 . . . . . . 119 E C . 27046 1 162 . 1 1 36 36 GLU CA C 13 54.748 0.1 . . . . . . 119 E CA . 27046 1 163 . 1 1 36 36 GLU CB C 13 33.044 0.1 . . . . . . 119 E CB . 27046 1 164 . 1 1 36 36 GLU N N 15 129.114 0.05 . . . . . . 119 E N . 27046 1 165 . 1 1 37 37 ILE H H 1 9.768 0.01 . . . . . . 120 I HN . 27046 1 166 . 1 1 37 37 ILE C C 13 174.535 0.1 . . . . . . 120 I C . 27046 1 167 . 1 1 37 37 ILE CA C 13 59.833 0.1 . . . . . . 120 I CA . 27046 1 168 . 1 1 37 37 ILE CB C 13 41.614 0.1 . . . . . . 120 I CB . 27046 1 169 . 1 1 37 37 ILE N N 15 129.661 0.05 . . . . . . 120 I N . 27046 1 170 . 1 1 38 38 THR H H 1 8.738 0.01 . . . . . . 121 T HN . 27046 1 171 . 1 1 38 38 THR C C 13 173.014 0.1 . . . . . . 121 T C . 27046 1 172 . 1 1 38 38 THR CA C 13 60.273 0.1 . . . . . . 121 T CA . 27046 1 173 . 1 1 38 38 THR CB C 13 71.491 0.1 . . . . . . 121 T CB . 27046 1 174 . 1 1 38 38 THR N N 15 122.177 0.05 . . . . . . 121 T N . 27046 1 175 . 1 1 39 39 GLY H H 1 7.461 0.01 . . . . . . 122 G HN . 27046 1 176 . 1 1 39 39 GLY C C 13 172.129 0.1 . . . . . . 122 G C . 27046 1 177 . 1 1 39 39 GLY CA C 13 43.98 0.1 . . . . . . 122 G CA . 27046 1 178 . 1 1 39 39 GLY N N 15 111.962 0.05 . . . . . . 122 G N . 27046 1 179 . 1 1 40 40 LYS H H 1 8.107 0.01 . . . . . . 123 K HN . 27046 1 180 . 1 1 40 40 LYS C C 13 174.619 0.1 . . . . . . 123 K C . 27046 1 181 . 1 1 40 40 LYS CA C 13 53.915 0.1 . . . . . . 123 K CA . 27046 1 182 . 1 1 40 40 LYS CB C 13 35.078 0.1 . . . . . . 123 K CB . 27046 1 183 . 1 1 40 40 LYS N N 15 123.061 0.05 . . . . . . 123 K N . 27046 1 184 . 1 1 41 41 HIS H H 1 9.057 0.01 . . . . . . 124 H HN . 27046 1 185 . 1 1 41 41 HIS C C 13 175.048 0.1 . . . . . . 124 H C . 27046 1 186 . 1 1 41 41 HIS CA C 13 53.911 0.1 . . . . . . 124 H CA . 27046 1 187 . 1 1 41 41 HIS CB C 13 32.815 0.1 . . . . . . 124 H CB . 27046 1 188 . 1 1 41 41 HIS N N 15 122.110 0.05 . . . . . . 124 H N . 27046 1 189 . 1 1 42 42 GLU H H 1 9.054 0.01 . . . . . . 125 E HN . 27046 1 190 . 1 1 42 42 GLU C C 13 176.472 0.1 . . . . . . 125 E C . 27046 1 191 . 1 1 42 42 GLU CA C 13 54.870 0.1 . . . . . . 125 E CA . 27046 1 192 . 1 1 42 42 GLU CB C 13 30.21 0.1 . . . . . . 125 E CB . 27046 1 193 . 1 1 42 42 GLU N N 15 122.487 0.05 . . . . . . 125 E N . 27046 1 194 . 1 1 43 43 GLU H H 1 8.846 0.01 . . . . . . 126 E HN . 27046 1 195 . 1 1 43 43 GLU C C 13 176.095 0.1 . . . . . . 126 E C . 27046 1 196 . 1 1 43 43 GLU CA C 13 53.437 0.1 . . . . . . 126 E CA . 27046 1 197 . 1 1 43 43 GLU CB C 13 32.12 0.1 . . . . . . 126 E CB . 27046 1 198 . 1 1 43 43 GLU N N 15 120.911 0.05 . . . . . . 126 E N . 27046 1 199 . 1 1 44 44 ARG H H 1 8.974 0.01 . . . . . . 127 R HN . 27046 1 200 . 1 1 44 44 ARG C C 13 174.775 0.1 . . . . . . 127 R C . 27046 1 201 . 1 1 44 44 ARG CA C 13 54.294 0.1 . . . . . . 127 R CA . 27046 1 202 . 1 1 44 44 ARG CB C 13 35.459 0.1 . . . . . . 127 R CB . 27046 1 203 . 1 1 44 44 ARG N N 15 124.417 0.05 . . . . . . 127 R N . 27046 1 204 . 1 1 45 45 GLN H H 1 8.794 0.01 . . . . . . 128 Q HN . 27046 1 205 . 1 1 45 45 GLN C C 13 176.236 0.1 . . . . . . 128 Q C . 27046 1 206 . 1 1 45 45 GLN CA C 13 55.586 0.1 . . . . . . 128 Q CA . 27046 1 207 . 1 1 45 45 GLN CB C 13 34.027 0.1 . . . . . . 128 Q CB . 27046 1 208 . 1 1 45 45 GLN N N 15 122.715 0.05 . . . . . . 128 Q N . 27046 1 209 . 1 1 46 46 ASP H H 1 8.970 0.01 . . . . . . 129 D HN . 27046 1 210 . 1 1 46 46 ASP C C 13 176.224 0.1 . . . . . . 129 D C . 27046 1 211 . 1 1 46 46 ASP CA C 13 52.199 0.1 . . . . . . 129 D CA . 27046 1 212 . 1 1 46 46 ASP CB C 13 41.752 0.1 . . . . . . 129 D CB . 27046 1 213 . 1 1 46 46 ASP N N 15 128.214 0.05 . . . . . . 129 D N . 27046 1 214 . 1 1 47 47 GLU H H 1 9.005 0.01 . . . . . . 130 E HN . 27046 1 215 . 1 1 47 47 GLU C C 13 176.768 0.1 . . . . . . 130 E C . 27046 1 216 . 1 1 47 47 GLU CA C 13 58.973 0.1 . . . . . . 130 E CA . 27046 1 217 . 1 1 47 47 GLU CB C 13 28.901 0.1 . . . . . . 130 E CB . 27046 1 218 . 1 1 47 47 GLU N N 15 116.066 0.05 . . . . . . 130 E N . 27046 1 219 . 1 1 48 48 HIS H H 1 7.911 0.01 . . . . . . 131 H HN . 27046 1 220 . 1 1 48 48 HIS C C 13 175.663 0.1 . . . . . . 131 H C . 27046 1 221 . 1 1 48 48 HIS CA C 13 55.803 0.1 . . . . . . 131 H CA . 27046 1 222 . 1 1 48 48 HIS CB C 13 33.046 0.1 . . . . . . 131 H CB . 27046 1 223 . 1 1 48 48 HIS N N 15 115.792 0.05 . . . . . . 131 H N . 27046 1 224 . 1 1 49 49 GLY H H 1 7.527 0.01 . . . . . . 132 G HN . 27046 1 225 . 1 1 49 49 GLY C C 13 170.921 0.1 . . . . . . 132 G C . 27046 1 226 . 1 1 49 49 GLY CA C 13 43.319 0.1 . . . . . . 132 G CA . 27046 1 227 . 1 1 49 49 GLY N N 15 108.342 0.05 . . . . . . 132 G N . 27046 1 228 . 1 1 50 50 TYR H H 1 8.518 0.01 . . . . . . 133 Y HN . 27046 1 229 . 1 1 50 50 TYR C C 13 175.400 0.1 . . . . . . 133 Y C . 27046 1 230 . 1 1 50 50 TYR CA C 13 56.986 0.1 . . . . . . 133 Y CA . 27046 1 231 . 1 1 50 50 TYR CB C 13 42.37 0.1 . . . . . . 133 Y CB . 27046 1 232 . 1 1 50 50 TYR N N 15 121.994 0.05 . . . . . . 133 Y N . 27046 1 233 . 1 1 51 51 ILE H H 1 9.402 0.01 . . . . . . 134 I HN . 27046 1 234 . 1 1 51 51 ILE C C 13 172.800 0.1 . . . . . . 134 I C . 27046 1 235 . 1 1 51 51 ILE CA C 13 58.052 0.1 . . . . . . 134 I CA . 27046 1 236 . 1 1 51 51 ILE CB C 13 42.010 0.1 . . . . . . 134 I CB . 27046 1 237 . 1 1 51 51 ILE N N 15 121.108 0.05 . . . . . . 134 I N . 27046 1 238 . 1 1 52 52 SER H H 1 9.092 0.01 . . . . . . 135 S HN . 27046 1 239 . 1 1 52 52 SER C C 13 172.652 0.1 . . . . . . 135 S C . 27046 1 240 . 1 1 52 52 SER CA C 13 57.142 0.1 . . . . . . 135 S CA . 27046 1 241 . 1 1 52 52 SER CB C 13 65.986 0.1 . . . . . . 135 S CB . 27046 1 242 . 1 1 52 52 SER N N 15 122.342 0.05 . . . . . . 135 S N . 27046 1 243 . 1 1 53 53 ARG H H 1 6.035 0.01 . . . . . . 136 R HN . 27046 1 244 . 1 1 53 53 ARG C C 13 175.189 0.1 . . . . . . 136 R C . 27046 1 245 . 1 1 53 53 ARG CA C 13 55.716 0.1 . . . . . . 136 R CA . 27046 1 246 . 1 1 53 53 ARG CB C 13 37.740 0.1 . . . . . . 136 R CB . 27046 1 247 . 1 1 53 53 ARG N N 15 115.235 0.05 . . . . . . 136 R N . 27046 1 248 . 1 1 54 54 CYS H H 1 9.646 0.01 . . . . . . 137 c HN . 27046 1 249 . 1 1 54 54 CYS C C 13 173.714 0.1 . . . . . . 137 c C . 27046 1 250 . 1 1 54 54 CYS CA C 13 56.782 0.1 . . . . . . 137 c CA . 27046 1 251 . 1 1 54 54 CYS CB C 13 42.12 0.1 . . . . . . 137 c CB . 27046 1 252 . 1 1 54 54 CYS N N 15 117.955 0.05 . . . . . . 137 c N . 27046 1 253 . 1 1 55 55 PHE H H 1 9.019 0.01 . . . . . . 138 F HN . 27046 1 254 . 1 1 55 55 PHE C C 13 173.541 0.1 . . . . . . 138 F C . 27046 1 255 . 1 1 55 55 PHE CA C 13 58.413 0.1 . . . . . . 138 F CA . 27046 1 256 . 1 1 55 55 PHE CB C 13 41.318 0.1 . . . . . . 138 F CB . 27046 1 257 . 1 1 55 55 PHE N N 15 118.703 0.05 . . . . . . 138 F N . 27046 1 258 . 1 1 56 56 THR H H 1 8.414 0.01 . . . . . . 139 T HN . 27046 1 259 . 1 1 56 56 THR C C 13 172.772 0.1 . . . . . . 139 T C . 27046 1 260 . 1 1 56 56 THR CA C 13 62.749 0.1 . . . . . . 139 T CA . 27046 1 261 . 1 1 56 56 THR CB C 13 71.942 0.1 . . . . . . 139 T CB . 27046 1 262 . 1 1 56 56 THR N N 15 116.186 0.05 . . . . . . 139 T N . 27046 1 263 . 1 1 57 57 ARG H H 1 9.899 0.01 . . . . . . 140 R HN . 27046 1 264 . 1 1 57 57 ARG C C 13 176.212 0.1 . . . . . . 140 R C . 27046 1 265 . 1 1 57 57 ARG CA C 13 54.354 0.1 . . . . . . 140 R CA . 27046 1 266 . 1 1 57 57 ARG CB C 13 29.758 0.1 . . . . . . 140 R CB . 27046 1 267 . 1 1 57 57 ARG N N 15 129.372 0.05 . . . . . . 140 R N . 27046 1 268 . 1 1 58 58 LYS H H 1 8.989 0.01 . . . . . . 141 K HN . 27046 1 269 . 1 1 58 58 LYS C C 13 176.212 0.1 . . . . . . 141 K C . 27046 1 270 . 1 1 58 58 LYS CA C 13 54.440 0.1 . . . . . . 141 K CA . 27046 1 271 . 1 1 58 58 LYS CB C 13 36.779 0.1 . . . . . . 141 K CB . 27046 1 272 . 1 1 58 58 LYS N N 15 124.730 0.05 . . . . . . 141 K N . 27046 1 273 . 1 1 59 59 TYR H H 1 9.360 0.01 . . . . . . 142 Y HN . 27046 1 274 . 1 1 59 59 TYR HB2 H 1 3.196 0.01 . . . . . . 142 Y HB2 . 27046 1 275 . 1 1 59 59 TYR HB3 H 1 2.614 0.01 . . . . . . 142 Y HB3 . 27046 1 276 . 1 1 59 59 TYR C C 13 175.586 0.1 . . . . . . 142 Y C . 27046 1 277 . 1 1 59 59 TYR CA C 13 56.776 0.1 . . . . . . 142 Y CA . 27046 1 278 . 1 1 59 59 TYR CB C 13 41.994 0.1 . . . . . . 142 Y CB . 27046 1 279 . 1 1 59 59 TYR N N 15 121.393 0.05 . . . . . . 142 Y N . 27046 1 280 . 1 1 60 60 THR H H 1 8.917 0.01 . . . . . . 143 T HN . 27046 1 281 . 1 1 60 60 THR C C 13 174.471 0.1 . . . . . . 143 T C . 27046 1 282 . 1 1 60 60 THR CA C 13 62.951 0.1 . . . . . . 143 T CA . 27046 1 283 . 1 1 60 60 THR CB C 13 69.156 0.1 . . . . . . 143 T CB . 27046 1 284 . 1 1 60 60 THR N N 15 119.276 0.05 . . . . . . 143 T N . 27046 1 285 . 1 1 61 61 LEU H H 1 8.210 0.01 . . . . . . 144 L HN . 27046 1 286 . 1 1 61 61 LEU C C 13 175.592 0.1 . . . . . . 144 L C . 27046 1 287 . 1 1 61 61 LEU CA C 13 52.619 0.1 . . . . . . 144 L CA . 27046 1 288 . 1 1 61 61 LEU N N 15 128.507 0.05 . . . . . . 144 L N . 27046 1 289 . 1 1 63 63 PRO C C 13 177.621 0.1 . . . . . . 146 P C . 27046 1 290 . 1 1 63 63 PRO CA C 13 63.628 0.1 . . . . . . 146 P CA . 27046 1 291 . 1 1 63 63 PRO CB C 13 31.647 0.1 . . . . . . 146 P CB . 27046 1 292 . 1 1 63 63 PRO CG C 13 27.2663 0.1 . . . . . . 146 P CG . 27046 1 293 . 1 1 64 64 GLY H H 1 8.539 0.01 . . . . . . 147 G HN . 27046 1 294 . 1 1 64 64 GLY C C 13 174.671 0.1 . . . . . . 147 G C . 27046 1 295 . 1 1 64 64 GLY CA C 13 45.217 0.1 . . . . . . 147 G CA . 27046 1 296 . 1 1 64 64 GLY N N 15 109.487 0.05 . . . . . . 147 G N . 27046 1 297 . 1 1 65 65 VAL H H 1 7.075 0.01 . . . . . . 148 V HN . 27046 1 298 . 1 1 65 65 VAL C C 13 175.100 0.1 . . . . . . 148 V C . 27046 1 299 . 1 1 65 65 VAL CA C 13 62.699 0.1 . . . . . . 148 V CA . 27046 1 300 . 1 1 65 65 VAL CB C 13 32.056 0.1 . . . . . . 148 V CB . 27046 1 301 . 1 1 65 65 VAL N N 15 120.349 0.05 . . . . . . 148 V N . 27046 1 302 . 1 1 66 66 ASP H H 1 8.844 0.01 . . . . . . 149 D HN . 27046 1 303 . 1 1 66 66 ASP C C 13 175.359 0.1 . . . . . . 149 D C . 27046 1 304 . 1 1 66 66 ASP CA C 13 50.440 0.1 . . . . . . 149 D CA . 27046 1 305 . 1 1 66 66 ASP N N 15 130.322 0.05 . . . . . . 149 D N . 27046 1 306 . 1 1 67 67 PRO C C 13 178.501 0.1 . . . . . . 150 P C . 27046 1 307 . 1 1 67 67 PRO CA C 13 64.420 0.1 . . . . . . 150 P CA . 27046 1 308 . 1 1 67 67 PRO CB C 13 32.420 0.1 . . . . . . 150 P CB . 27046 1 309 . 1 1 67 67 PRO CG C 13 27.782 0.1 . . . . . . 150 P CG . 27046 1 310 . 1 1 68 68 THR H H 1 8.379 0.01 . . . . . . 151 T HN . 27046 1 311 . 1 1 68 68 THR C C 13 175.980 0.1 . . . . . . 151 T C . 27046 1 312 . 1 1 68 68 THR CA C 13 63.870 0.1 . . . . . . 151 T CA . 27046 1 313 . 1 1 68 68 THR CB C 13 69.254 0.1 . . . . . . 151 T CB . 27046 1 314 . 1 1 68 68 THR N N 15 108.584 0.05 . . . . . . 151 T N . 27046 1 315 . 1 1 69 69 GLN H H 1 8.069 0.01 . . . . . . 152 Q HN . 27046 1 316 . 1 1 69 69 GLN C C 13 174.988 0.1 . . . . . . 152 Q C . 27046 1 317 . 1 1 69 69 GLN CA C 13 55.015 0.1 . . . . . . 152 Q CA . 27046 1 318 . 1 1 69 69 GLN CB C 13 29.395 0.1 . . . . . . 152 Q CB . 27046 1 319 . 1 1 69 69 GLN N N 15 119.118 0.05 . . . . . . 152 Q N . 27046 1 320 . 1 1 70 70 VAL H H 1 6.951 0.01 . . . . . . 153 V HN . 27046 1 321 . 1 1 70 70 VAL C C 13 176.157 0.1 . . . . . . 153 V C . 27046 1 322 . 1 1 70 70 VAL CA C 13 62.754 0.1 . . . . . . 153 V CA . 27046 1 323 . 1 1 70 70 VAL CB C 13 32.200 0.1 . . . . . . 153 V CB . 27046 1 324 . 1 1 70 70 VAL N N 15 120.733 0.05 . . . . . . 153 V N . 27046 1 325 . 1 1 71 71 SER H H 1 9.537 0.01 . . . . . . 154 S HN . 27046 1 326 . 1 1 71 71 SER C C 13 172.165 0.1 . . . . . . 154 S C . 27046 1 327 . 1 1 71 71 SER CA C 13 56.811 0.1 . . . . . . 154 S CA . 27046 1 328 . 1 1 71 71 SER CB C 13 66.154 0.1 . . . . . . 154 S CB . 27046 1 329 . 1 1 71 71 SER N N 15 124.946 0.05 . . . . . . 154 S N . 27046 1 330 . 1 1 72 72 SER H H 1 8.442 0.01 . . . . . . 155 S HN . 27046 1 331 . 1 1 72 72 SER C C 13 173.605 0.1 . . . . . . 155 S C . 27046 1 332 . 1 1 72 72 SER CA C 13 57.002 0.1 . . . . . . 155 S CA . 27046 1 333 . 1 1 72 72 SER CB C 13 67.298 0.1 . . . . . . 155 S CB . 27046 1 334 . 1 1 72 72 SER N N 15 114.067 0.05 . . . . . . 155 S N . 27046 1 335 . 1 1 73 73 SER H H 1 8.726 0.01 . . . . . . 156 S HN . 27046 1 336 . 1 1 73 73 SER C C 13 171.850 0.1 . . . . . . 156 S C . 27046 1 337 . 1 1 73 73 SER CA C 13 57.510 0.1 . . . . . . 156 S CA . 27046 1 338 . 1 1 73 73 SER CB C 13 65.413 0.1 . . . . . . 156 S CB . 27046 1 339 . 1 1 73 73 SER N N 15 114.265 0.05 . . . . . . 156 S N . 27046 1 340 . 1 1 74 74 LEU H H 1 8.667 0.01 . . . . . . 157 L HN . 27046 1 341 . 1 1 74 74 LEU C C 13 176.243 0.1 . . . . . . 157 L C . 27046 1 342 . 1 1 74 74 LEU CA C 13 53.369 0.1 . . . . . . 157 L CA . 27046 1 343 . 1 1 74 74 LEU CB C 13 44.863 0.1 . . . . . . 157 L CB . 27046 1 344 . 1 1 74 74 LEU N N 15 127.124 0.05 . . . . . . 157 L N . 27046 1 345 . 1 1 75 75 SER H H 1 8.938 0.01 . . . . . . 158 S HN . 27046 1 346 . 1 1 75 75 SER C C 13 174.914 0.1 . . . . . . 158 S C . 27046 1 347 . 1 1 75 75 SER CA C 13 56.151 0.1 . . . . . . 158 S CA . 27046 1 348 . 1 1 75 75 SER N N 15 124.246 0.05 . . . . . . 158 S N . 27046 1 349 . 1 1 76 76 PRO C C 13 177.234 0.1 . . . . . . 159 P C . 27046 1 350 . 1 1 76 76 PRO CA C 13 64.691 0.1 . . . . . . 159 P CA . 27046 1 351 . 1 1 76 76 PRO CB C 13 31.820 0.1 . . . . . . 159 P CB . 27046 1 352 . 1 1 76 76 PRO CG C 13 27.782 0.1 . . . . . . 159 P CG . 27046 1 353 . 1 1 77 77 GLU H H 1 7.981 0.01 . . . . . . 160 E HN . 27046 1 354 . 1 1 77 77 GLU C C 13 176.641 0.1 . . . . . . 160 E C . 27046 1 355 . 1 1 77 77 GLU CA C 13 56.786 0.1 . . . . . . 160 E CA . 27046 1 356 . 1 1 77 77 GLU CB C 13 28.859 0.1 . . . . . . 160 E CB . 27046 1 357 . 1 1 77 77 GLU N N 15 113.924 0.05 . . . . . . 160 E N . 27046 1 358 . 1 1 78 78 GLY H H 1 8.166 0.01 . . . . . . 161 G HN . 27046 1 359 . 1 1 78 78 GLY C C 13 172.826 0.1 . . . . . . 161 G C . 27046 1 360 . 1 1 78 78 GLY CA C 13 46.570 0.1 . . . . . . 161 G CA . 27046 1 361 . 1 1 78 78 GLY N N 15 108.228 0.05 . . . . . . 161 G N . 27046 1 362 . 1 1 79 79 THR H H 1 7.469 0.01 . . . . . . 162 T HN . 27046 1 363 . 1 1 79 79 THR C C 13 173.889 0.1 . . . . . . 162 T C . 27046 1 364 . 1 1 79 79 THR CA C 13 61.468 0.1 . . . . . . 162 T CA . 27046 1 365 . 1 1 79 79 THR CB C 13 69.567 0.1 . . . . . . 162 T CB . 27046 1 366 . 1 1 79 79 THR N N 15 114.140 0.05 . . . . . . 162 T N . 27046 1 367 . 1 1 80 80 LEU H H 1 9.584 0.01 . . . . . . 163 L HN . 27046 1 368 . 1 1 80 80 LEU C C 13 174.824 0.1 . . . . . . 163 L C . 27046 1 369 . 1 1 80 80 LEU CA C 13 53.701 0.1 . . . . . . 163 L CA . 27046 1 370 . 1 1 80 80 LEU CB C 13 44.960 0.1 . . . . . . 163 L CB . 27046 1 371 . 1 1 80 80 LEU N N 15 134.550 0.05 . . . . . . 163 L N . 27046 1 372 . 1 1 81 81 THR H H 1 9.227 0.01 . . . . . . 164 T HN . 27046 1 373 . 1 1 81 81 THR C C 13 173.730 0.1 . . . . . . 164 T C . 27046 1 374 . 1 1 81 81 THR CA C 13 61.719 0.1 . . . . . . 164 T CA . 27046 1 375 . 1 1 81 81 THR CB C 13 70.305 0.1 . . . . . . 164 T CB . 27046 1 376 . 1 1 81 81 THR N N 15 123.920 0.05 . . . . . . 164 T N . 27046 1 377 . 1 1 82 82 VAL H H 1 8.921 0.01 . . . . . . 165 V HN . 27046 1 378 . 1 1 82 82 VAL C C 13 173.391 0.1 . . . . . . 165 V C . 27046 1 379 . 1 1 82 82 VAL CA C 13 60.708 0.1 . . . . . . 165 V CA . 27046 1 380 . 1 1 82 82 VAL CB C 13 33.392 0.1 . . . . . . 165 V CB . 27046 1 381 . 1 1 82 82 VAL N N 15 128.824 0.05 . . . . . . 165 V N . 27046 1 382 . 1 1 83 83 GLU H H 1 8.973 0.01 . . . . . . 166 E HN . 27046 1 383 . 1 1 83 83 GLU C C 13 174.361 0.1 . . . . . . 166 E C . 27046 1 384 . 1 1 83 83 GLU CA C 13 54.133 0.1 . . . . . . 166 E CA . 27046 1 385 . 1 1 83 83 GLU CB C 13 35.900 0.1 . . . . . . 166 E CB . 27046 1 386 . 1 1 83 83 GLU N N 15 122.018 0.05 . . . . . . 166 E N . 27046 1 387 . 1 1 84 84 ALA H H 1 9.392 0.01 . . . . . . 167 A HN . 27046 1 388 . 1 1 84 84 ALA C C 13 173.654 0.1 . . . . . . 167 A C . 27046 1 389 . 1 1 84 84 ALA CA C 13 50.401 0.1 . . . . . . 167 A CA . 27046 1 390 . 1 1 84 84 ALA N N 15 120.898 0.05 . . . . . . 167 A N . 27046 1 391 . 1 1 85 85 PRO C C 13 176.317 0.1 . . . . . . 168 P C . 27046 1 392 . 1 1 85 85 PRO CA C 13 62.742 0.1 . . . . . . 168 P CA . 27046 1 393 . 1 1 85 85 PRO CB C 13 32.078 0.1 . . . . . . 168 P CB . 27046 1 394 . 1 1 85 85 PRO CG C 13 27.463 0.1 . . . . . . 168 P CG . 27046 1 395 . 1 1 85 85 PRO CD C 13 50.875 0.1 . . . . . . 168 P CD . 27046 1 396 . 1 1 86 86 MET H H 1 7.813 0.01 . . . . . . 169 M HN . 27046 1 397 . 1 1 86 86 MET C C 13 174.491 0.1 . . . . . . 169 M C . 27046 1 398 . 1 1 86 86 MET CA C 13 52.467 0.1 . . . . . . 169 M CA . 27046 1 399 . 1 1 86 86 MET N N 15 120.595 0.05 . . . . . . 169 M N . 27046 1 400 . 1 1 87 87 PRO C C 13 175.860 0.1 . . . . . . 170 P C . 27046 1 401 . 1 1 87 87 PRO CA C 13 63.208 0.1 . . . . . . 170 P CA . 27046 1 402 . 1 1 87 87 PRO CB C 13 32.082 0.1 . . . . . . 170 P CB . 27046 1 403 . 1 1 87 87 PRO CG C 13 27.541 0.1 . . . . . . 170 P CG . 27046 1 404 . 1 1 87 87 PRO CD C 13 50.556 0.1 . . . . . . 170 P CD . 27046 1 405 . 1 1 88 88 LYS H H 1 8.001 0.01 . . . . . . 171 K HN . 27046 1 406 . 1 1 88 88 LYS C C 13 181.500 0.1 . . . . . . 171 K C . 27046 1 407 . 1 1 88 88 LYS CA C 13 57.563 0.1 . . . . . . 171 K CA . 27046 1 408 . 1 1 88 88 LYS N N 15 126.935 0.05 . . . . . . 171 K N . 27046 1 stop_ save_