data_26995 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26995 _Entry.Title ; A consensus homeodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-15 _Entry.Accession_date 2017-01-15 _Entry.Last_release_date 2017-01-17 _Entry.Original_release_date 2017-01-17 _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 'Chemical shift assignments for a homeodomain designed using consensus sequence information' _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 Matt Sternke . . . . 26995 2 Doug Barrick . . . . 26995 3 Katherine Tripp . . . . 26995 4 Ananya Majumdar . . . . 26995 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26995 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 249 26995 '15N chemical shifts' 55 26995 '1H chemical shifts' 375 26995 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 . . 2017-03-31 . original BMRB . 26995 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26995 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Assigned Chemical Shifts for a consensus homeodomain ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 Katherine Tripp . W. . . 26995 1 2 Matt Sternke . . . . 26995 1 3 Ananya Majumdar . . . . 26995 1 4 Doug Barrick . . . . 26995 1 5 Katherine Tripp . W. . . 26995 1 6 Matt Sternke . . . . 26995 1 7 Ananya Majumdar . . . . 26995 1 8 Doug Barrick . . . . 26995 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID consensus 26995 1 homeodomain 26995 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26995 _Assembly.ID 1 _Assembly.Name chd _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 . _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 'Consensus homeomdomain, subunit 1' 1 $Consensus_homeomdomain A . yes native no no . . . 26995 1 2 'Consensus homeomdomain, subunit 2' 1 $Consensus_homeomdomain B . no native no no . . . 26995 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA binding protein' 26995 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Consensus_homeomdomain _Entity.Sf_category entity _Entity.Sf_framecode Consensus_homeomdomain _Entity.Entry_ID 26995 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Consensus_homeomdomain _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 ; MGSRRKRTTFTKEQLEELEE LFEKNRYPSAEEREELAKKL GLTERQVKVWFQNRRAKEKK HHHHHH ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 -1 MET . 26995 1 2 0 GLY . 26995 1 3 1 SER . 26995 1 4 2 ARG . 26995 1 5 3 ARG . 26995 1 6 4 LYS . 26995 1 7 5 ARG . 26995 1 8 6 THR . 26995 1 9 7 THR . 26995 1 10 8 PHE . 26995 1 11 9 THR . 26995 1 12 10 LYS . 26995 1 13 11 GLU . 26995 1 14 12 GLN . 26995 1 15 13 LEU . 26995 1 16 14 GLU . 26995 1 17 15 GLU . 26995 1 18 16 LEU . 26995 1 19 17 GLU . 26995 1 20 18 GLU . 26995 1 21 19 LEU . 26995 1 22 20 PHE . 26995 1 23 21 GLU . 26995 1 24 22 LYS . 26995 1 25 23 ASN . 26995 1 26 24 ARG . 26995 1 27 25 TYR . 26995 1 28 26 PRO . 26995 1 29 27 SER . 26995 1 30 28 ALA . 26995 1 31 29 GLU . 26995 1 32 30 GLU . 26995 1 33 31 ARG . 26995 1 34 32 GLU . 26995 1 35 33 GLU . 26995 1 36 34 LEU . 26995 1 37 35 ALA . 26995 1 38 36 LYS . 26995 1 39 37 LYS . 26995 1 40 38 LEU . 26995 1 41 39 GLY . 26995 1 42 40 LEU . 26995 1 43 41 THR . 26995 1 44 42 GLU . 26995 1 45 43 ARG . 26995 1 46 44 GLN . 26995 1 47 45 VAL . 26995 1 48 46 LYS . 26995 1 49 47 VAL . 26995 1 50 48 TRP . 26995 1 51 49 PHE . 26995 1 52 50 GLN . 26995 1 53 51 ASN . 26995 1 54 52 ARG . 26995 1 55 53 ARG . 26995 1 56 54 ALA . 26995 1 57 55 LYS . 26995 1 58 56 GLU . 26995 1 59 57 LYS . 26995 1 60 58 LYS . 26995 1 61 59 HIS . 26995 1 62 60 HIS . 26995 1 63 61 HIS . 26995 1 64 62 HIS . 26995 1 65 63 HIS . 26995 1 66 64 HIS . 26995 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 26995 1 . GLY 2 2 26995 1 . SER 3 3 26995 1 . ARG 4 4 26995 1 . ARG 5 5 26995 1 . LYS 6 6 26995 1 . ARG 7 7 26995 1 . THR 8 8 26995 1 . THR 9 9 26995 1 . PHE 10 10 26995 1 . THR 11 11 26995 1 . LYS 12 12 26995 1 . GLU 13 13 26995 1 . GLN 14 14 26995 1 . LEU 15 15 26995 1 . GLU 16 16 26995 1 . GLU 17 17 26995 1 . LEU 18 18 26995 1 . GLU 19 19 26995 1 . GLU 20 20 26995 1 . LEU 21 21 26995 1 . PHE 22 22 26995 1 . GLU 23 23 26995 1 . LYS 24 24 26995 1 . ASN 25 25 26995 1 . ARG 26 26 26995 1 . TYR 27 27 26995 1 . PRO 28 28 26995 1 . SER 29 29 26995 1 . ALA 30 30 26995 1 . GLU 31 31 26995 1 . GLU 32 32 26995 1 . ARG 33 33 26995 1 . GLU 34 34 26995 1 . GLU 35 35 26995 1 . LEU 36 36 26995 1 . ALA 37 37 26995 1 . LYS 38 38 26995 1 . LYS 39 39 26995 1 . LEU 40 40 26995 1 . GLY 41 41 26995 1 . LEU 42 42 26995 1 . THR 43 43 26995 1 . GLU 44 44 26995 1 . ARG 45 45 26995 1 . GLN 46 46 26995 1 . VAL 47 47 26995 1 . LYS 48 48 26995 1 . VAL 49 49 26995 1 . TRP 50 50 26995 1 . PHE 51 51 26995 1 . GLN 52 52 26995 1 . ASN 53 53 26995 1 . ARG 54 54 26995 1 . ARG 55 55 26995 1 . ALA 56 56 26995 1 . LYS 57 57 26995 1 . GLU 58 58 26995 1 . LYS 59 59 26995 1 . LYS 60 60 26995 1 . HIS 61 61 26995 1 . HIS 62 62 26995 1 . HIS 63 63 26995 1 . HIS 64 64 26995 1 . HIS 65 65 26995 1 . HIS 66 66 26995 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 26995 _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 $Consensus_homeomdomain . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 26995 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 26995 _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 $Consensus_homeomdomain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET24 . . . 26995 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26995 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'Consensus homeomdomain' '[U-100% 13C; U-100% 15N]' . . 1 $Consensus_homeomdomain . . 400 300 500 uM . . . . 26995 1 2 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 26995 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 26995 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 26995 _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 pH 7.0 . pH 26995 1 pressure 1 . atm 26995 1 temperature 273 . K 26995 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26995 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26995 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26995 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 26995 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 26995 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26995 2 'peak picking' 26995 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26995 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26995 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26995 3 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 26995 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 26995 _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 Bruker Avance . 600 . . . 26995 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 26995 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 6 '3D (H)CC(CO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 7 '3D H(CCCO)NH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 1 8 '3D HN(CA)N' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26995 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 26995 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26995 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26995 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26995 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 26995 _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 . _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' . . . 26995 1 3 '3D CBCA(CO)NH' . . . 26995 1 4 '3D HNCACB' . . . 26995 1 5 '3D HBHA(CO)NH' . . . 26995 1 6 '3D (H)CC(CO)NH-TOCSY' . . . 26995 1 7 '3D H(CCCO)NH-TOCSY' . . . 26995 1 8 '3D HN(CA)N' . . . 26995 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 4 4 ARG HA H 1 4.294 0.000 . 1 . . . . 2 R HA . 26995 1 2 . 1 1 4 4 ARG HB2 H 1 1.765 0.015 . 2 . . . . 2 R HB . 26995 1 3 . 1 1 4 4 ARG HB3 H 1 1.765 0.015 . 2 . . . . 2 R HB . 26995 1 4 . 1 1 4 4 ARG HD2 H 1 3.189 0.000 . 2 . . . . 2 R HD . 26995 1 5 . 1 1 4 4 ARG HD3 H 1 3.189 0.000 . 2 . . . . 2 R HD . 26995 1 6 . 1 1 4 4 ARG C C 13 176.152 0.000 . 1 . . . . 2 R C . 26995 1 7 . 1 1 4 4 ARG CA C 13 56.061 0.111 . 1 . . . . 2 R CA . 26995 1 8 . 1 1 4 4 ARG CB C 13 30.743 0.043 . 1 . . . . 2 R CB . 26995 1 9 . 1 1 4 4 ARG CG C 13 27.010 0.000 . 1 . . . . 2 R CG . 26995 1 10 . 1 1 4 4 ARG CD C 13 43.193 0.000 . 1 . . . . 2 R CD . 26995 1 11 . 1 1 5 5 ARG H H 1 8.454 0.002 . 1 . . . . 3 R HN . 26995 1 12 . 1 1 5 5 ARG HA H 1 4.194 0.006 . 1 . . . . 3 R HA . 26995 1 13 . 1 1 5 5 ARG HB2 H 1 1.697 0.018 . 2 . . . . 3 R HB . 26995 1 14 . 1 1 5 5 ARG HB3 H 1 1.697 0.018 . 2 . . . . 3 R HB . 26995 1 15 . 1 1 5 5 ARG HG2 H 1 1.366 0.000 . 2 . . . . 3 R HG . 26995 1 16 . 1 1 5 5 ARG HG3 H 1 1.366 0.000 . 2 . . . . 3 R HG . 26995 1 17 . 1 1 5 5 ARG HD2 H 1 2.957 0.000 . 2 . . . . 3 R HD . 26995 1 18 . 1 1 5 5 ARG HD3 H 1 2.957 0.000 . 2 . . . . 3 R HD . 26995 1 19 . 1 1 5 5 ARG CA C 13 56.690 0.079 . 1 . . . . 3 R CA . 26995 1 20 . 1 1 5 5 ARG CB C 13 32.810 0.034 . 1 . . . . 3 R CB . 26995 1 21 . 1 1 5 5 ARG CG C 13 24.635 0.000 . 1 . . . . 3 R CG . 26995 1 22 . 1 1 5 5 ARG CD C 13 41.991 0.000 . 1 . . . . 3 R CD . 26995 1 23 . 1 1 5 5 ARG N N 15 123.739 0.021 . 1 . . . . 3 R N . 26995 1 24 . 1 1 6 6 LYS H H 1 8.159 0.005 . 1 . . . . 4 K HN . 26995 1 25 . 1 1 6 6 LYS HA H 1 4.301 0.000 . 1 . . . . 4 K HA . 26995 1 26 . 1 1 6 6 LYS HB2 H 1 1.759 0.014 . 2 . . . . 4 K HB . 26995 1 27 . 1 1 6 6 LYS HB3 H 1 1.759 0.014 . 2 . . . . 4 K HB . 26995 1 28 . 1 1 6 6 LYS HG2 H 1 1.427 0.000 . 2 . . . . 4 K HG . 26995 1 29 . 1 1 6 6 LYS HG3 H 1 1.427 0.000 . 2 . . . . 4 K HG . 26995 1 30 . 1 1 6 6 LYS HE2 H 1 2.982 0.000 . 2 . . . . 4 K HE . 26995 1 31 . 1 1 6 6 LYS HE3 H 1 2.982 0.000 . 2 . . . . 4 K HE . 26995 1 32 . 1 1 6 6 LYS C C 13 176.433 0.000 . 1 . . . . 4 K C . 26995 1 33 . 1 1 6 6 LYS CA C 13 56.202 0.123 . 1 . . . . 4 K CA . 26995 1 34 . 1 1 6 6 LYS CB C 13 32.977 0.093 . 1 . . . . 4 K CB . 26995 1 35 . 1 1 6 6 LYS CG C 13 24.746 0.000 . 1 . . . . 4 K CG . 26995 1 36 . 1 1 6 6 LYS CD C 13 29.444 0.000 . 1 . . . . 4 K CD . 26995 1 37 . 1 1 6 6 LYS CE C 13 41.913 0.000 . 1 . . . . 4 K CE . 26995 1 38 . 1 1 6 6 LYS N N 15 119.447 0.024 . 1 . . . . 4 K N . 26995 1 39 . 1 1 7 7 ARG H H 1 8.518 0.003 . 1 . . . . 5 R HN . 26995 1 40 . 1 1 7 7 ARG HA H 1 4.405 0.004 . 1 . . . . 5 R HA . 26995 1 41 . 1 1 7 7 ARG HB2 H 1 1.798 0.011 . 2 . . . . 5 R HB . 26995 1 42 . 1 1 7 7 ARG HB3 H 1 1.798 0.011 . 2 . . . . 5 R HB . 26995 1 43 . 1 1 7 7 ARG HG2 H 1 1.640 0.000 . 2 . . . . 5 R HG . 26995 1 44 . 1 1 7 7 ARG HG3 H 1 1.640 0.000 . 2 . . . . 5 R HG . 26995 1 45 . 1 1 7 7 ARG HD2 H 1 3.188 0.000 . 2 . . . . 5 R HD . 26995 1 46 . 1 1 7 7 ARG HD3 H 1 3.188 0.000 . 2 . . . . 5 R HD . 26995 1 47 . 1 1 7 7 ARG C C 13 176.347 0.014 . 1 . . . . 5 R C . 26995 1 48 . 1 1 7 7 ARG CA C 13 55.973 0.068 . 1 . . . . 5 R CA . 26995 1 49 . 1 1 7 7 ARG CB C 13 31.066 0.012 . 1 . . . . 5 R CB . 26995 1 50 . 1 1 7 7 ARG CG C 13 26.951 0.000 . 1 . . . . 5 R CG . 26995 1 51 . 1 1 7 7 ARG CD C 13 43.405 0.000 . 1 . . . . 5 R CD . 26995 1 52 . 1 1 7 7 ARG N N 15 123.396 0.009 . 1 . . . . 5 R N . 26995 1 53 . 1 1 8 8 THR H H 1 8.432 0.007 . 1 . . . . 6 T HN . 26995 1 54 . 1 1 8 8 THR HA H 1 4.295 0.007 . 1 . . . . 6 T HA . 26995 1 55 . 1 1 8 8 THR HB H 1 4.082 0.005 . 1 . . . . 6 T HB . 26995 1 56 . 1 1 8 8 THR HG21 H 1 1.024 0.000 . 1 . . . . 6 T HG . 26995 1 57 . 1 1 8 8 THR HG22 H 1 1.024 0.000 . 1 . . . . 6 T HG . 26995 1 58 . 1 1 8 8 THR HG23 H 1 1.024 0.000 . 1 . . . . 6 T HG . 26995 1 59 . 1 1 8 8 THR C C 13 174.095 0.000 . 1 . . . . 6 T C . 26995 1 60 . 1 1 8 8 THR CA C 13 62.107 0.099 . 1 . . . . 6 T CA . 26995 1 61 . 1 1 8 8 THR CB C 13 69.579 0.000 . 1 . . . . 6 T CB . 26995 1 62 . 1 1 8 8 THR CG2 C 13 21.252 0.000 . 1 . . . . 6 T CG . 26995 1 63 . 1 1 8 8 THR N N 15 117.361 0.022 . 1 . . . . 6 T N . 26995 1 64 . 1 1 9 9 THR H H 1 8.164 0.004 . 1 . . . . 7 T HN . 26995 1 65 . 1 1 9 9 THR HA H 1 4.297 0.002 . 1 . . . . 7 T HA . 26995 1 66 . 1 1 9 9 THR HB H 1 4.072 0.001 . 1 . . . . 7 T HB . 26995 1 67 . 1 1 9 9 THR HG21 H 1 1.087 0.000 . 1 . . . . 7 T HG . 26995 1 68 . 1 1 9 9 THR HG22 H 1 1.087 0.000 . 1 . . . . 7 T HG . 26995 1 69 . 1 1 9 9 THR HG23 H 1 1.087 0.000 . 1 . . . . 7 T HG . 26995 1 70 . 1 1 9 9 THR C C 13 173.768 0.000 . 1 . . . . 7 T C . 26995 1 71 . 1 1 9 9 THR CA C 13 61.270 0.133 . 1 . . . . 7 T CA . 26995 1 72 . 1 1 9 9 THR CB C 13 69.889 0.140 . 1 . . . . 7 T CB . 26995 1 73 . 1 1 9 9 THR CG2 C 13 21.208 0.000 . 1 . . . . 7 T CG . 26995 1 74 . 1 1 9 9 THR N N 15 118.345 0.025 . 1 . . . . 7 T N . 26995 1 75 . 1 1 10 10 PHE H H 1 8.253 0.001 . 1 . . . . 8 F HN . 26995 1 76 . 1 1 10 10 PHE HA H 1 5.024 0.003 . 1 . . . . 8 F HA . 26995 1 77 . 1 1 10 10 PHE HB2 H 1 2.757 0.003 . 1 . . . . 8 F HB1 . 26995 1 78 . 1 1 10 10 PHE HB3 H 1 3.252 0.004 . 1 . . . . 8 F HB2 . 26995 1 79 . 1 1 10 10 PHE C C 13 176.495 0.000 . 1 . . . . 8 F C . 26995 1 80 . 1 1 10 10 PHE CA C 13 56.317 0.140 . 1 . . . . 8 F CA . 26995 1 81 . 1 1 10 10 PHE CB C 13 40.334 0.081 . 1 . . . . 8 F CB . 26995 1 82 . 1 1 10 10 PHE N N 15 122.462 0.013 . 1 . . . . 8 F N . 26995 1 83 . 1 1 11 11 THR H H 1 8.941 0.002 . 1 . . . . 9 T HN . 26995 1 84 . 1 1 11 11 THR HA H 1 4.777 0.001 . 1 . . . . 9 T HA . 26995 1 85 . 1 1 11 11 THR HB H 1 4.430 0.001 . 1 . . . . 9 T HB . 26995 1 86 . 1 1 11 11 THR HG21 H 1 1.317 0.000 . 1 . . . . 9 T HG . 26995 1 87 . 1 1 11 11 THR HG22 H 1 1.317 0.000 . 1 . . . . 9 T HG . 26995 1 88 . 1 1 11 11 THR HG23 H 1 1.317 0.000 . 1 . . . . 9 T HG . 26995 1 89 . 1 1 11 11 THR C C 13 174.968 0.000 . 1 . . . . 9 T C . 26995 1 90 . 1 1 11 11 THR CA C 13 60.430 0.125 . 1 . . . . 9 T CA . 26995 1 91 . 1 1 11 11 THR CB C 13 71.104 0.067 . 1 . . . . 9 T CB . 26995 1 92 . 1 1 11 11 THR CG2 C 13 21.817 0.000 . 1 . . . . 9 T CG . 26995 1 93 . 1 1 11 11 THR N N 15 112.943 0.007 . 1 . . . . 9 T N . 26995 1 94 . 1 1 12 12 LYS H H 1 8.934 0.001 . 1 . . . . 10 K HN . 26995 1 95 . 1 1 12 12 LYS HA H 1 3.961 0.001 . 1 . . . . 10 K HA . 26995 1 96 . 1 1 12 12 LYS HB2 H 1 1.774 0.000 . 1 . . . . 10 K HB1 . 26995 1 97 . 1 1 12 12 LYS HB3 H 1 1.959 0.000 . 1 . . . . 10 K HB2 . 26995 1 98 . 1 1 12 12 LYS HG2 H 1 1.414 0.000 . 2 . . . . 10 K HG . 26995 1 99 . 1 1 12 12 LYS HG3 H 1 1.414 0.000 . 2 . . . . 10 K HG . 26995 1 100 . 1 1 12 12 LYS HD2 H 1 1.724 0.000 . 2 . . . . 10 K HD . 26995 1 101 . 1 1 12 12 LYS HD3 H 1 1.724 0.000 . 2 . . . . 10 K HD . 26995 1 102 . 1 1 12 12 LYS HE2 H 1 3.002 0.000 . 2 . . . . 10 K HE . 26995 1 103 . 1 1 12 12 LYS HE3 H 1 3.002 0.000 . 2 . . . . 10 K HE . 26995 1 104 . 1 1 12 12 LYS C C 13 178.622 0.000 . 1 . . . . 10 K C . 26995 1 105 . 1 1 12 12 LYS CA C 13 59.748 0.207 . 1 . . . . 10 K CA . 26995 1 106 . 1 1 12 12 LYS CB C 13 32.455 0.083 . 1 . . . . 10 K CB . 26995 1 107 . 1 1 12 12 LYS CG C 13 24.394 0.000 . 1 . . . . 10 K CG . 26995 1 108 . 1 1 12 12 LYS CD C 13 29.468 0.000 . 1 . . . . 10 K CD . 26995 1 109 . 1 1 12 12 LYS CE C 13 42.069 0.000 . 1 . . . . 10 K CE . 26995 1 110 . 1 1 12 12 LYS N N 15 121.487 0.009 . 1 . . . . 10 K N . 26995 1 111 . 1 1 13 13 GLU H H 1 8.842 0.002 . 1 . . . . 11 E HN . 26995 1 112 . 1 1 13 13 GLU HA H 1 4.052 0.002 . 1 . . . . 11 E HA . 26995 1 113 . 1 1 13 13 GLU HB2 H 1 1.998 0.007 . 2 . . . . 11 E HB . 26995 1 114 . 1 1 13 13 GLU HB3 H 1 1.998 0.007 . 2 . . . . 11 E HB . 26995 1 115 . 1 1 13 13 GLU HG2 H 1 2.257 0.000 . 1 . . . . 11 E HG1 . 26995 1 116 . 1 1 13 13 GLU HG3 H 1 2.478 0.000 . 1 . . . . 11 E HG2 . 26995 1 117 . 1 1 13 13 GLU C C 13 179.579 0.000 . 1 . . . . 11 E C . 26995 1 118 . 1 1 13 13 GLU CA C 13 60.423 0.068 . 1 . . . . 11 E CA . 26995 1 119 . 1 1 13 13 GLU CB C 13 28.702 0.031 . 1 . . . . 11 E CB . 26995 1 120 . 1 1 13 13 GLU CG C 13 37.378 0.000 . 1 . . . . 11 E CG . 26995 1 121 . 1 1 13 13 GLU N N 15 117.750 0.019 . 1 . . . . 11 E N . 26995 1 122 . 1 1 14 14 GLN H H 1 7.728 0.002 . 1 . . . . 12 Q HN . 26995 1 123 . 1 1 14 14 GLN HA H 1 3.865 0.000 . 1 . . . . 12 Q HA . 26995 1 124 . 1 1 14 14 GLN HB2 H 1 1.498 0.000 . 1 . . . . 12 Q HB1 . 26995 1 125 . 1 1 14 14 GLN HB3 H 1 2.651 0.043 . 1 . . . . 12 Q HB2 . 26995 1 126 . 1 1 14 14 GLN HG2 H 1 2.313 0.000 . 2 . . . . 12 Q HG . 26995 1 127 . 1 1 14 14 GLN HG3 H 1 2.313 0.000 . 2 . . . . 12 Q HG . 26995 1 128 . 1 1 14 14 GLN C C 13 177.632 0.000 . 1 . . . . 12 Q C . 26995 1 129 . 1 1 14 14 GLN CA C 13 58.816 0.036 . 1 . . . . 12 Q CA . 26995 1 130 . 1 1 14 14 GLN CB C 13 27.671 0.150 . 1 . . . . 12 Q CB . 26995 1 131 . 1 1 14 14 GLN CG C 13 34.798 0.000 . 1 . . . . 12 Q CG . 26995 1 132 . 1 1 14 14 GLN N N 15 118.524 0.015 . 1 . . . . 12 Q N . 26995 1 133 . 1 1 15 15 LEU H H 1 8.317 0.001 . 1 . . . . 13 L HN . 26995 1 134 . 1 1 15 15 LEU HA H 1 3.588 0.013 . 1 . . . . 13 L HA . 26995 1 135 . 1 1 15 15 LEU HB2 H 1 1.534 0.004 . 1 . . . . 13 L HB1 . 26995 1 136 . 1 1 15 15 LEU HB3 H 1 1.843 0.009 . 1 . . . . 13 L HB2 . 26995 1 137 . 1 1 15 15 LEU HD11 H 1 0.900 0.000 . 2 . . . . 13 L HD . 26995 1 138 . 1 1 15 15 LEU HD12 H 1 0.900 0.000 . 2 . . . . 13 L HD . 26995 1 139 . 1 1 15 15 LEU HD13 H 1 0.900 0.000 . 2 . . . . 13 L HD . 26995 1 140 . 1 1 15 15 LEU HD21 H 1 0.900 0.000 . 2 . . . . 13 L HD . 26995 1 141 . 1 1 15 15 LEU HD22 H 1 0.900 0.000 . 2 . . . . 13 L HD . 26995 1 142 . 1 1 15 15 LEU HD23 H 1 0.900 0.000 . 2 . . . . 13 L HD . 26995 1 143 . 1 1 15 15 LEU C C 13 178.855 0.000 . 1 . . . . 13 L C . 26995 1 144 . 1 1 15 15 LEU CA C 13 57.766 0.111 . 1 . . . . 13 L CA . 26995 1 145 . 1 1 15 15 LEU CB C 13 41.433 0.070 . 1 . . . . 13 L CB . 26995 1 146 . 1 1 15 15 LEU CG C 13 26.902 0.000 . 1 . . . . 13 L CG . 26995 1 147 . 1 1 15 15 LEU CD1 C 13 25.114 0.000 . 1 . . . . 13 L CD1 . 26995 1 148 . 1 1 15 15 LEU CD2 C 13 23.384 0.000 . 1 . . . . 13 L CD2 . 26995 1 149 . 1 1 15 15 LEU N N 15 117.382 0.013 . 1 . . . . 13 L N . 26995 1 150 . 1 1 16 16 GLU H H 1 8.091 0.002 . 1 . . . . 14 E HN . 26995 1 151 . 1 1 16 16 GLU HA H 1 3.903 0.001 . 1 . . . . 14 E HA . 26995 1 152 . 1 1 16 16 GLU HB2 H 1 2.030 0.033 . 2 . . . . 14 E HB . 26995 1 153 . 1 1 16 16 GLU HB3 H 1 2.030 0.033 . 2 . . . . 14 E HB . 26995 1 154 . 1 1 16 16 GLU HG2 H 1 2.226 0.000 . 1 . . . . 14 E HG1 . 26995 1 155 . 1 1 16 16 GLU HG3 H 1 2.495 0.000 . 1 . . . . 14 E HG2 . 26995 1 156 . 1 1 16 16 GLU C C 13 179.501 0.000 . 1 . . . . 14 E C . 26995 1 157 . 1 1 16 16 GLU CA C 13 59.288 0.246 . 1 . . . . 14 E CA . 26995 1 158 . 1 1 16 16 GLU CB C 13 29.219 0.118 . 1 . . . . 14 E CB . 26995 1 159 . 1 1 16 16 GLU CG C 13 36.580 0.000 . 1 . . . . 14 E CG . 26995 1 160 . 1 1 16 16 GLU N N 15 117.774 0.015 . 1 . . . . 14 E N . 26995 1 161 . 1 1 17 17 GLU H H 1 7.349 0.002 . 1 . . . . 15 E HN . 26995 1 162 . 1 1 17 17 GLU HA H 1 4.060 0.001 . 1 . . . . 15 E HA . 26995 1 163 . 1 1 17 17 GLU HB2 H 1 2.069 0.001 . 2 . . . . 15 E HB . 26995 1 164 . 1 1 17 17 GLU HB3 H 1 2.069 0.001 . 2 . . . . 15 E HB . 26995 1 165 . 1 1 17 17 GLU HG2 H 1 2.312 0.000 . 2 . . . . 15 E HG . 26995 1 166 . 1 1 17 17 GLU HG3 H 1 2.312 0.000 . 2 . . . . 15 E HG . 26995 1 167 . 1 1 17 17 GLU C C 13 179.507 0.000 . 1 . . . . 15 E C . 26995 1 168 . 1 1 17 17 GLU CA C 13 59.679 0.137 . 1 . . . . 15 E CA . 26995 1 169 . 1 1 17 17 GLU CB C 13 29.505 0.157 . 1 . . . . 15 E CB . 26995 1 170 . 1 1 17 17 GLU CG C 13 36.170 0.000 . 1 . . . . 15 E CG . 26995 1 171 . 1 1 17 17 GLU N N 15 118.821 0.014 . 1 . . . . 15 E N . 26995 1 172 . 1 1 18 18 LEU H H 1 8.026 0.002 . 1 . . . . 16 L HN . 26995 1 173 . 1 1 18 18 LEU HA H 1 3.554 0.001 . 1 . . . . 16 L HA . 26995 1 174 . 1 1 18 18 LEU HB2 H 1 -1.101 0.001 . 1 . . . . 16 L HB1 . 26995 1 175 . 1 1 18 18 LEU HB3 H 1 0.606 0.001 . 1 . . . . 16 L HB2 . 26995 1 176 . 1 1 18 18 LEU HG H 1 0.374 0.000 . 1 . . . . 16 L HG . 26995 1 177 . 1 1 18 18 LEU HD11 H 1 -0.701 0.000 . 2 . . . . 16 L HD . 26995 1 178 . 1 1 18 18 LEU HD12 H 1 -0.701 0.000 . 2 . . . . 16 L HD . 26995 1 179 . 1 1 18 18 LEU HD13 H 1 -0.701 0.000 . 2 . . . . 16 L HD . 26995 1 180 . 1 1 18 18 LEU HD21 H 1 -0.701 0.000 . 2 . . . . 16 L HD . 26995 1 181 . 1 1 18 18 LEU HD22 H 1 -0.701 0.000 . 2 . . . . 16 L HD . 26995 1 182 . 1 1 18 18 LEU HD23 H 1 -0.701 0.000 . 2 . . . . 16 L HD . 26995 1 183 . 1 1 18 18 LEU C C 13 177.586 0.000 . 1 . . . . 16 L C . 26995 1 184 . 1 1 18 18 LEU CA C 13 58.769 0.047 . 1 . . . . 16 L CA . 26995 1 185 . 1 1 18 18 LEU CB C 13 38.004 0.102 . 1 . . . . 16 L CB . 26995 1 186 . 1 1 18 18 LEU CG C 13 26.120 0.000 . 1 . . . . 16 L CG . 26995 1 187 . 1 1 18 18 LEU CD1 C 13 23.618 0.000 . 2 . . . . 16 L CD . 26995 1 188 . 1 1 18 18 LEU CD2 C 13 23.618 0.000 . 2 . . . . 16 L CD . 26995 1 189 . 1 1 18 18 LEU N N 15 123.095 0.016 . 1 . . . . 16 L N . 26995 1 190 . 1 1 19 19 GLU H H 1 8.105 0.002 . 1 . . . . 17 E HN . 26995 1 191 . 1 1 19 19 GLU HA H 1 4.233 0.001 . 1 . . . . 17 E HA . 26995 1 192 . 1 1 19 19 GLU HB2 H 1 2.051 0.001 . 2 . . . . 17 E HB . 26995 1 193 . 1 1 19 19 GLU HB3 H 1 2.051 0.001 . 2 . . . . 17 E HB . 26995 1 194 . 1 1 19 19 GLU HG2 H 1 2.429 0.000 . 2 . . . . 17 E HG . 26995 1 195 . 1 1 19 19 GLU HG3 H 1 2.429 0.000 . 2 . . . . 17 E HG . 26995 1 196 . 1 1 19 19 GLU C C 13 179.314 0.000 . 1 . . . . 17 E C . 26995 1 197 . 1 1 19 19 GLU CA C 13 58.946 0.031 . 1 . . . . 17 E CA . 26995 1 198 . 1 1 19 19 GLU CB C 13 28.931 0.115 . 1 . . . . 17 E CB . 26995 1 199 . 1 1 19 19 GLU CG C 13 34.718 0.000 . 1 . . . . 17 E CG . 26995 1 200 . 1 1 19 19 GLU N N 15 117.462 0.014 . 1 . . . . 17 E N . 26995 1 201 . 1 1 20 20 GLU H H 1 7.899 0.003 . 1 . . . . 18 E HN . 26995 1 202 . 1 1 20 20 GLU HA H 1 4.088 0.015 . 1 . . . . 18 E HA . 26995 1 203 . 1 1 20 20 GLU HB2 H 1 2.169 0.030 . 2 . . . . 18 E HB . 26995 1 204 . 1 1 20 20 GLU HB3 H 1 2.169 0.030 . 2 . . . . 18 E HB . 26995 1 205 . 1 1 20 20 GLU HG2 H 1 2.426 0.000 . 2 . . . . 18 E HG . 26995 1 206 . 1 1 20 20 GLU HG3 H 1 2.426 0.000 . 2 . . . . 18 E HG . 26995 1 207 . 1 1 20 20 GLU C C 13 179.340 0.000 . 1 . . . . 18 E C . 26995 1 208 . 1 1 20 20 GLU CA C 13 59.296 0.164 . 1 . . . . 18 E CA . 26995 1 209 . 1 1 20 20 GLU CB C 13 29.315 0.070 . 1 . . . . 18 E CB . 26995 1 210 . 1 1 20 20 GLU CG C 13 36.530 0.000 . 1 . . . . 18 E CG . 26995 1 211 . 1 1 20 20 GLU N N 15 119.317 0.014 . 1 . . . . 18 E N . 26995 1 212 . 1 1 21 21 LEU H H 1 7.723 0.003 . 1 . . . . 19 L HN . 26995 1 213 . 1 1 21 21 LEU HA H 1 4.394 0.001 . 1 . . . . 19 L HA . 26995 1 214 . 1 1 21 21 LEU HB2 H 1 1.757 0.001 . 1 . . . . 19 L HB1 . 26995 1 215 . 1 1 21 21 LEU HB3 H 1 2.184 0.001 . 1 . . . . 19 L HB2 . 26995 1 216 . 1 1 21 21 LEU HG H 1 1.098 0.000 . 1 . . . . 19 L HG . 26995 1 217 . 1 1 21 21 LEU HD11 H 1 0.929 0.000 . 2 . . . . 19 L HD . 26995 1 218 . 1 1 21 21 LEU HD12 H 1 0.929 0.000 . 2 . . . . 19 L HD . 26995 1 219 . 1 1 21 21 LEU HD13 H 1 0.929 0.000 . 2 . . . . 19 L HD . 26995 1 220 . 1 1 21 21 LEU HD21 H 1 0.929 0.000 . 2 . . . . 19 L HD . 26995 1 221 . 1 1 21 21 LEU HD22 H 1 0.929 0.000 . 2 . . . . 19 L HD . 26995 1 222 . 1 1 21 21 LEU HD23 H 1 0.929 0.000 . 2 . . . . 19 L HD . 26995 1 223 . 1 1 21 21 LEU C C 13 177.614 0.000 . 1 . . . . 19 L C . 26995 1 224 . 1 1 21 21 LEU CA C 13 57.741 0.187 . 1 . . . . 19 L CA . 26995 1 225 . 1 1 21 21 LEU CB C 13 40.259 0.055 . 1 . . . . 19 L CB . 26995 1 226 . 1 1 21 21 LEU CG C 13 26.042 0.000 . 1 . . . . 19 L CG . 26995 1 227 . 1 1 21 21 LEU CD1 C 13 23.255 0.000 . 2 . . . . 19 L CD . 26995 1 228 . 1 1 21 21 LEU CD2 C 13 23.255 0.000 . 2 . . . . 19 L CD . 26995 1 229 . 1 1 21 21 LEU N N 15 119.834 0.063 . 1 . . . . 19 L N . 26995 1 230 . 1 1 22 22 PHE H H 1 8.737 0.003 . 1 . . . . 20 F HN . 26995 1 231 . 1 1 22 22 PHE HA H 1 4.390 0.006 . 1 . . . . 20 F HA . 26995 1 232 . 1 1 22 22 PHE HB2 H 1 3.264 0.008 . 2 . . . . 20 F HB . 26995 1 233 . 1 1 22 22 PHE HB3 H 1 3.264 0.008 . 2 . . . . 20 F HB . 26995 1 234 . 1 1 22 22 PHE C C 13 175.972 0.000 . 1 . . . . 20 F C . 26995 1 235 . 1 1 22 22 PHE CA C 13 61.792 0.125 . 1 . . . . 20 F CA . 26995 1 236 . 1 1 22 22 PHE CB C 13 38.888 0.078 . 1 . . . . 20 F CB . 26995 1 237 . 1 1 22 22 PHE N N 15 120.832 0.015 . 1 . . . . 20 F N . 26995 1 238 . 1 1 23 23 GLU H H 1 8.013 0.004 . 1 . . . . 21 E HN . 26995 1 239 . 1 1 23 23 GLU HA H 1 3.902 0.000 . 1 . . . . 21 E HA . 26995 1 240 . 1 1 23 23 GLU HB2 H 1 2.143 0.008 . 2 . . . . 21 E HB . 26995 1 241 . 1 1 23 23 GLU HB3 H 1 2.143 0.008 . 2 . . . . 21 E HB . 26995 1 242 . 1 1 23 23 GLU HG2 H 1 2.458 0.000 . 2 . . . . 21 E HG . 26995 1 243 . 1 1 23 23 GLU HG3 H 1 2.458 0.000 . 2 . . . . 21 E HG . 26995 1 244 . 1 1 23 23 GLU C C 13 177.867 0.000 . 1 . . . . 21 E C . 26995 1 245 . 1 1 23 23 GLU CA C 13 58.510 0.060 . 1 . . . . 21 E CA . 26995 1 246 . 1 1 23 23 GLU CB C 13 29.610 0.095 . 1 . . . . 21 E CB . 26995 1 247 . 1 1 23 23 GLU CG C 13 36.328 0.000 . 1 . . . . 21 E CG . 26995 1 248 . 1 1 23 23 GLU N N 15 114.369 0.015 . 1 . . . . 21 E N . 26995 1 249 . 1 1 24 24 LYS H H 1 7.457 0.002 . 1 . . . . 22 K HN . 26995 1 250 . 1 1 24 24 LYS HA H 1 4.263 0.002 . 1 . . . . 22 K HA . 26995 1 251 . 1 1 24 24 LYS HB2 H 1 1.969 0.002 . 2 . . . . 22 K HB . 26995 1 252 . 1 1 24 24 LYS HB3 H 1 1.969 0.002 . 2 . . . . 22 K HB . 26995 1 253 . 1 1 24 24 LYS HD2 H 1 1.612 0.000 . 2 . . . . 22 K HD . 26995 1 254 . 1 1 24 24 LYS HD3 H 1 1.612 0.000 . 2 . . . . 22 K HD . 26995 1 255 . 1 1 24 24 LYS HE2 H 1 2.997 0.000 . 2 . . . . 22 K HE . 26995 1 256 . 1 1 24 24 LYS HE3 H 1 2.997 0.000 . 2 . . . . 22 K HE . 26995 1 257 . 1 1 24 24 LYS C C 13 177.152 0.000 . 1 . . . . 22 K C . 26995 1 258 . 1 1 24 24 LYS CA C 13 57.383 0.068 . 1 . . . . 22 K CA . 26995 1 259 . 1 1 24 24 LYS CB C 13 33.651 0.052 . 1 . . . . 22 K CB . 26995 1 260 . 1 1 24 24 LYS CG C 13 24.872 0.000 . 1 . . . . 22 K CG . 26995 1 261 . 1 1 24 24 LYS CD C 13 29.344 0.000 . 1 . . . . 22 K CD . 26995 1 262 . 1 1 24 24 LYS CE C 13 42.187 0.000 . 1 . . . . 22 K CE . 26995 1 263 . 1 1 24 24 LYS N N 15 117.514 0.009 . 1 . . . . 22 K N . 26995 1 264 . 1 1 25 25 ASN H H 1 8.753 0.002 . 1 . . . . 23 N HN . 26995 1 265 . 1 1 25 25 ASN HA H 1 4.506 0.001 . 1 . . . . 23 N HA . 26995 1 266 . 1 1 25 25 ASN HB2 H 1 2.717 0.003 . 2 . . . . 23 N HB . 26995 1 267 . 1 1 25 25 ASN HB3 H 1 2.717 0.003 . 2 . . . . 23 N HB . 26995 1 268 . 1 1 25 25 ASN C C 13 172.432 0.000 . 1 . . . . 23 N C . 26995 1 269 . 1 1 25 25 ASN CA C 13 52.559 0.111 . 1 . . . . 23 N CA . 26995 1 270 . 1 1 25 25 ASN CB C 13 38.596 0.040 . 1 . . . . 23 N CB . 26995 1 271 . 1 1 25 25 ASN N N 15 119.721 0.006 . 1 . . . . 23 N N . 26995 1 272 . 1 1 26 26 ARG H H 1 8.303 0.003 . 1 . . . . 24 R HN . 26995 1 273 . 1 1 26 26 ARG HA H 1 3.834 0.002 . 1 . . . . 24 R HA . 26995 1 274 . 1 1 26 26 ARG HB2 H 1 1.249 0.028 . 1 . . . . 24 R HB1 . 26995 1 275 . 1 1 26 26 ARG HB3 H 1 1.452 0.006 . 1 . . . . 24 R HB2 . 26995 1 276 . 1 1 26 26 ARG HG2 H 1 0.563 0.000 . 2 . . . . 24 R HG . 26995 1 277 . 1 1 26 26 ARG HG3 H 1 0.563 0.000 . 2 . . . . 24 R HG . 26995 1 278 . 1 1 26 26 ARG HD2 H 1 2.822 0.000 . 2 . . . . 24 R HD . 26995 1 279 . 1 1 26 26 ARG HD3 H 1 2.822 0.000 . 2 . . . . 24 R HD . 26995 1 280 . 1 1 26 26 ARG C C 13 175.224 0.000 . 1 . . . . 24 R C . 26995 1 281 . 1 1 26 26 ARG CA C 13 57.412 0.080 . 1 . . . . 24 R CA . 26995 1 282 . 1 1 26 26 ARG CB C 13 31.041 0.042 . 1 . . . . 24 R CB . 26995 1 283 . 1 1 26 26 ARG CG C 13 27.083 0.000 . 1 . . . . 24 R CG . 26995 1 284 . 1 1 26 26 ARG CD C 13 43.564 0.000 . 1 . . . . 24 R CD . 26995 1 285 . 1 1 26 26 ARG N N 15 120.978 0.013 . 1 . . . . 24 R N . 26995 1 286 . 1 1 27 27 TYR H H 1 7.813 0.002 . 1 . . . . 25 Y HN . 26995 1 287 . 1 1 27 27 TYR CA C 13 55.092 0.000 . 1 . . . . 25 Y CA . 26995 1 288 . 1 1 27 27 TYR CB C 13 38.971 0.000 . 1 . . . . 25 Y CB . 26995 1 289 . 1 1 27 27 TYR N N 15 114.131 0.014 . 1 . . . . 25 Y N . 26995 1 290 . 1 1 28 28 PRO HA H 1 4.462 0.000 . 1 . . . . 26 P HA . 26995 1 291 . 1 1 28 28 PRO HB2 H 1 1.577 0.004 . 2 . . . . 26 P HB . 26995 1 292 . 1 1 28 28 PRO HB3 H 1 1.577 0.004 . 2 . . . . 26 P HB . 26995 1 293 . 1 1 28 28 PRO HG2 H 1 0.233 0.000 . 1 . . . . 26 P HG1 . 26995 1 294 . 1 1 28 28 PRO HG3 H 1 0.896 0.000 . 1 . . . . 26 P HG2 . 26995 1 295 . 1 1 28 28 PRO HD2 H 1 3.086 0.000 . 2 . . . . 26 P HD . 26995 1 296 . 1 1 28 28 PRO HD3 H 1 3.086 0.000 . 2 . . . . 26 P HD . 26995 1 297 . 1 1 28 28 PRO C C 13 177.418 0.000 . 1 . . . . 26 P C . 26995 1 298 . 1 1 28 28 PRO CA C 13 62.602 0.071 . 1 . . . . 26 P CA . 26995 1 299 . 1 1 28 28 PRO CB C 13 31.299 0.076 . 1 . . . . 26 P CB . 26995 1 300 . 1 1 28 28 PRO CG C 13 25.762 0.000 . 1 . . . . 26 P CG . 26995 1 301 . 1 1 28 28 PRO CD C 13 50.667 0.000 . 1 . . . . 26 P CD . 26995 1 302 . 1 1 29 29 SER H H 1 9.347 0.001 . 1 . . . . 27 S HN . 26995 1 303 . 1 1 29 29 SER HA H 1 4.401 0.005 . 1 . . . . 27 S HA . 26995 1 304 . 1 1 29 29 SER HB2 H 1 4.088 0.004 . 2 . . . . 27 S HB . 26995 1 305 . 1 1 29 29 SER HB3 H 1 4.088 0.004 . 2 . . . . 27 S HB . 26995 1 306 . 1 1 29 29 SER C C 13 174.846 0.000 . 1 . . . . 27 S C . 26995 1 307 . 1 1 29 29 SER CA C 13 57.120 0.072 . 1 . . . . 27 S CA . 26995 1 308 . 1 1 29 29 SER CB C 13 65.630 0.073 . 1 . . . . 27 S CB . 26995 1 309 . 1 1 29 29 SER N N 15 120.378 0.012 . 1 . . . . 27 S N . 26995 1 310 . 1 1 30 30 ALA H H 1 9.175 0.003 . 1 . . . . 28 A HN . 26995 1 311 . 1 1 30 30 ALA HA H 1 3.824 0.002 . 1 . . . . 28 A HA . 26995 1 312 . 1 1 30 30 ALA HB1 H 1 1.451 0.002 . 1 . . . . 28 A HB . 26995 1 313 . 1 1 30 30 ALA HB2 H 1 1.451 0.002 . 1 . . . . 28 A HB . 26995 1 314 . 1 1 30 30 ALA HB3 H 1 1.451 0.002 . 1 . . . . 28 A HB . 26995 1 315 . 1 1 30 30 ALA C C 13 179.819 0.000 . 1 . . . . 28 A C . 26995 1 316 . 1 1 30 30 ALA CA C 13 56.279 0.150 . 1 . . . . 28 A CA . 26995 1 317 . 1 1 30 30 ALA CB C 13 17.790 0.045 . 1 . . . . 28 A CB . 26995 1 318 . 1 1 30 30 ALA N N 15 123.945 0.015 . 1 . . . . 28 A N . 26995 1 319 . 1 1 31 31 GLU H H 1 8.746 0.001 . 1 . . . . 29 E HN . 26995 1 320 . 1 1 31 31 GLU HA H 1 4.032 0.011 . 1 . . . . 29 E HA . 26995 1 321 . 1 1 31 31 GLU HB2 H 1 2.026 0.035 . 2 . . . . 29 E HB . 26995 1 322 . 1 1 31 31 GLU HB3 H 1 2.026 0.035 . 2 . . . . 29 E HB . 26995 1 323 . 1 1 31 31 GLU HG2 H 1 2.344 0.000 . 2 . . . . 29 E HG . 26995 1 324 . 1 1 31 31 GLU HG3 H 1 2.344 0.000 . 2 . . . . 29 E HG . 26995 1 325 . 1 1 31 31 GLU C C 13 179.417 0.000 . 1 . . . . 29 E C . 26995 1 326 . 1 1 31 31 GLU CA C 13 60.339 0.055 . 1 . . . . 29 E CA . 26995 1 327 . 1 1 31 31 GLU CB C 13 29.038 0.096 . 1 . . . . 29 E CB . 26995 1 328 . 1 1 31 31 GLU CG C 13 36.870 0.000 . 1 . . . . 29 E CG . 26995 1 329 . 1 1 31 31 GLU N N 15 117.275 0.016 . 1 . . . . 29 E N . 26995 1 330 . 1 1 32 32 GLU H H 1 7.739 0.007 . 1 . . . . 30 E HN . 26995 1 331 . 1 1 32 32 GLU HA H 1 4.008 0.001 . 1 . . . . 30 E HA . 26995 1 332 . 1 1 32 32 GLU HB2 H 1 1.780 0.003 . 1 . . . . 30 E HB1 . 26995 1 333 . 1 1 32 32 GLU HB3 H 1 2.258 0.000 . 1 . . . . 30 E HB2 . 26995 1 334 . 1 1 32 32 GLU HG2 H 1 2.275 0.000 . 2 . . . . 30 E HG . 26995 1 335 . 1 1 32 32 GLU HG3 H 1 2.275 0.000 . 2 . . . . 30 E HG . 26995 1 336 . 1 1 32 32 GLU C C 13 180.331 0.000 . 1 . . . . 30 E C . 26995 1 337 . 1 1 32 32 GLU CA C 13 59.112 0.066 . 1 . . . . 30 E CA . 26995 1 338 . 1 1 32 32 GLU CB C 13 30.193 0.042 . 1 . . . . 30 E CB . 26995 1 339 . 1 1 32 32 GLU CG C 13 37.570 0.000 . 1 . . . . 30 E CG . 26995 1 340 . 1 1 32 32 GLU N N 15 120.744 0.048 . 1 . . . . 30 E N . 26995 1 341 . 1 1 33 33 ARG H H 1 8.776 0.003 . 1 . . . . 31 R HN . 26995 1 342 . 1 1 33 33 ARG HA H 1 3.773 0.001 . 1 . . . . 31 R HA . 26995 1 343 . 1 1 33 33 ARG HB2 H 1 1.613 0.000 . 1 . . . . 31 R HB1 . 26995 1 344 . 1 1 33 33 ARG HB3 H 1 2.297 0.002 . 1 . . . . 31 R HB2 . 26995 1 345 . 1 1 33 33 ARG HG2 H 1 0.682 0.000 . 1 . . . . 31 R HG1 . 26995 1 346 . 1 1 33 33 ARG HG3 H 1 1.956 0.000 . 1 . . . . 31 R HG2 . 26995 1 347 . 1 1 33 33 ARG HD2 H 1 2.777 0.000 . 1 . . . . 31 R HD1 . 26995 1 348 . 1 1 33 33 ARG HD3 H 1 3.338 0.000 . 1 . . . . 31 R HD2 . 26995 1 349 . 1 1 33 33 ARG C C 13 177.904 0.000 . 1 . . . . 31 R C . 26995 1 350 . 1 1 33 33 ARG CA C 13 60.587 0.006 . 1 . . . . 31 R CA . 26995 1 351 . 1 1 33 33 ARG CB C 13 31.747 0.069 . 1 . . . . 31 R CB . 26995 1 352 . 1 1 33 33 ARG CG C 13 29.305 0.000 . 1 . . . . 31 R CG . 26995 1 353 . 1 1 33 33 ARG CD C 13 43.353 0.000 . 1 . . . . 31 R CD . 26995 1 354 . 1 1 33 33 ARG N N 15 118.398 0.011 . 1 . . . . 31 R N . 26995 1 355 . 1 1 34 34 GLU H H 1 8.582 0.002 . 1 . . . . 32 E HN . 26995 1 356 . 1 1 34 34 GLU HA H 1 3.928 0.001 . 1 . . . . 32 E HA . 26995 1 357 . 1 1 34 34 GLU HB2 H 1 2.146 0.002 . 2 . . . . 32 E HB . 26995 1 358 . 1 1 34 34 GLU HB3 H 1 2.146 0.002 . 2 . . . . 32 E HB . 26995 1 359 . 1 1 34 34 GLU HG2 H 1 2.316 0.000 . 2 . . . . 32 E HG . 26995 1 360 . 1 1 34 34 GLU HG3 H 1 2.316 0.000 . 2 . . . . 32 E HG . 26995 1 361 . 1 1 34 34 GLU C C 13 178.463 0.000 . 1 . . . . 32 E C . 26995 1 362 . 1 1 34 34 GLU CA C 13 59.420 0.108 . 1 . . . . 32 E CA . 26995 1 363 . 1 1 34 34 GLU CB C 13 29.370 0.065 . 1 . . . . 32 E CB . 26995 1 364 . 1 1 34 34 GLU CG C 13 35.813 0.000 . 1 . . . . 32 E CG . 26995 1 365 . 1 1 34 34 GLU N N 15 120.128 0.012 . 1 . . . . 32 E N . 26995 1 366 . 1 1 35 35 GLU H H 1 7.952 0.002 . 1 . . . . 33 E HN . 26995 1 367 . 1 1 35 35 GLU HA H 1 4.023 0.002 . 1 . . . . 33 E HA . 26995 1 368 . 1 1 35 35 GLU HB2 H 1 2.050 0.019 . 2 . . . . 33 E HB . 26995 1 369 . 1 1 35 35 GLU HB3 H 1 2.050 0.019 . 2 . . . . 33 E HB . 26995 1 370 . 1 1 35 35 GLU HG2 H 1 2.324 0.000 . 2 . . . . 33 E HG . 26995 1 371 . 1 1 35 35 GLU HG3 H 1 2.324 0.000 . 2 . . . . 33 E HG . 26995 1 372 . 1 1 35 35 GLU C C 13 179.213 0.000 . 1 . . . . 33 E C . 26995 1 373 . 1 1 35 35 GLU CA C 13 59.300 0.095 . 1 . . . . 33 E CA . 26995 1 374 . 1 1 35 35 GLU CB C 13 29.235 0.098 . 1 . . . . 33 E CB . 26995 1 375 . 1 1 35 35 GLU CG C 13 36.050 0.000 . 1 . . . . 33 E CG . 26995 1 376 . 1 1 35 35 GLU N N 15 119.205 0.008 . 1 . . . . 33 E N . 26995 1 377 . 1 1 36 36 LEU H H 1 7.724 0.005 . 1 . . . . 34 L HN . 26995 1 378 . 1 1 36 36 LEU HA H 1 4.173 0.002 . 1 . . . . 34 L HA . 26995 1 379 . 1 1 36 36 LEU HB2 H 1 1.696 0.003 . 2 . . . . 34 L HB . 26995 1 380 . 1 1 36 36 LEU HB3 H 1 1.696 0.003 . 2 . . . . 34 L HB . 26995 1 381 . 1 1 36 36 LEU HG H 1 1.581 0.000 . 1 . . . . 34 L HG . 26995 1 382 . 1 1 36 36 LEU HD11 H 1 0.956 0.000 . 2 . . . . 34 L HD . 26995 1 383 . 1 1 36 36 LEU HD12 H 1 0.956 0.000 . 2 . . . . 34 L HD . 26995 1 384 . 1 1 36 36 LEU HD13 H 1 0.956 0.000 . 2 . . . . 34 L HD . 26995 1 385 . 1 1 36 36 LEU HD21 H 1 0.956 0.000 . 2 . . . . 34 L HD . 26995 1 386 . 1 1 36 36 LEU HD22 H 1 0.956 0.000 . 2 . . . . 34 L HD . 26995 1 387 . 1 1 36 36 LEU HD23 H 1 0.956 0.000 . 2 . . . . 34 L HD . 26995 1 388 . 1 1 36 36 LEU C C 13 178.116 0.000 . 1 . . . . 34 L C . 26995 1 389 . 1 1 36 36 LEU CA C 13 57.528 0.069 . 1 . . . . 34 L CA . 26995 1 390 . 1 1 36 36 LEU CB C 13 41.608 0.058 . 1 . . . . 34 L CB . 26995 1 391 . 1 1 36 36 LEU CG C 13 26.932 0.000 . 1 . . . . 34 L CG . 26995 1 392 . 1 1 36 36 LEU CD1 C 13 23.957 0.000 . 2 . . . . 34 L CD . 26995 1 393 . 1 1 36 36 LEU CD2 C 13 23.957 0.000 . 2 . . . . 34 L CD . 26995 1 394 . 1 1 36 36 LEU N N 15 120.618 0.020 . 1 . . . . 34 L N . 26995 1 395 . 1 1 37 37 ALA H H 1 8.645 0.002 . 1 . . . . 35 A HN . 26995 1 396 . 1 1 37 37 ALA HA H 1 3.542 0.000 . 1 . . . . 35 A HA . 26995 1 397 . 1 1 37 37 ALA HB1 H 1 1.328 0.002 . 1 . . . . 35 A HB . 26995 1 398 . 1 1 37 37 ALA HB2 H 1 1.328 0.002 . 1 . . . . 35 A HB . 26995 1 399 . 1 1 37 37 ALA HB3 H 1 1.328 0.002 . 1 . . . . 35 A HB . 26995 1 400 . 1 1 37 37 ALA C C 13 179.497 0.000 . 1 . . . . 35 A C . 26995 1 401 . 1 1 37 37 ALA CA C 13 56.135 0.140 . 1 . . . . 35 A CA . 26995 1 402 . 1 1 37 37 ALA CB C 13 17.081 0.049 . 1 . . . . 35 A CB . 26995 1 403 . 1 1 37 37 ALA N N 15 121.244 0.009 . 1 . . . . 35 A N . 26995 1 404 . 1 1 38 38 LYS H H 1 8.006 0.001 . 1 . . . . 36 K HN . 26995 1 405 . 1 1 38 38 LYS HA H 1 4.069 0.004 . 1 . . . . 36 K HA . 26995 1 406 . 1 1 38 38 LYS HB2 H 1 1.924 0.001 . 2 . . . . 36 K HB . 26995 1 407 . 1 1 38 38 LYS HB3 H 1 1.924 0.001 . 2 . . . . 36 K HB . 26995 1 408 . 1 1 38 38 LYS HG2 H 1 1.491 0.000 . 2 . . . . 36 K HG . 26995 1 409 . 1 1 38 38 LYS HG3 H 1 1.491 0.000 . 2 . . . . 36 K HG . 26995 1 410 . 1 1 38 38 LYS HE2 H 1 2.989 0.000 . 2 . . . . 36 K HE . 26995 1 411 . 1 1 38 38 LYS HE3 H 1 2.989 0.000 . 2 . . . . 36 K HE . 26995 1 412 . 1 1 38 38 LYS C C 13 179.697 0.000 . 1 . . . . 36 K C . 26995 1 413 . 1 1 38 38 LYS CA C 13 59.194 0.124 . 1 . . . . 36 K CA . 26995 1 414 . 1 1 38 38 LYS CB C 13 32.370 0.045 . 1 . . . . 36 K CB . 26995 1 415 . 1 1 38 38 LYS CG C 13 25.136 0.000 . 1 . . . . 36 K CG . 26995 1 416 . 1 1 38 38 LYS CD C 13 29.013 0.000 . 1 . . . . 36 K CD . 26995 1 417 . 1 1 38 38 LYS CE C 13 41.971 0.000 . 1 . . . . 36 K CE . 26995 1 418 . 1 1 38 38 LYS N N 15 116.238 0.007 . 1 . . . . 36 K N . 26995 1 419 . 1 1 39 39 LYS H H 1 7.717 0.002 . 1 . . . . 37 K HN . 26995 1 420 . 1 1 39 39 LYS HA H 1 4.025 0.001 . 1 . . . . 37 K HA . 26995 1 421 . 1 1 39 39 LYS HB2 H 1 2.004 0.002 . 2 . . . . 37 K HB . 26995 1 422 . 1 1 39 39 LYS HB3 H 1 2.004 0.002 . 2 . . . . 37 K HB . 26995 1 423 . 1 1 39 39 LYS HG2 H 1 1.468 0.000 . 2 . . . . 37 K HG . 26995 1 424 . 1 1 39 39 LYS HG3 H 1 1.468 0.000 . 2 . . . . 37 K HG . 26995 1 425 . 1 1 39 39 LYS HD2 H 1 1.642 0.041 . 2 . . . . 37 K HD . 26995 1 426 . 1 1 39 39 LYS HD3 H 1 1.642 0.041 . 2 . . . . 37 K HD . 26995 1 427 . 1 1 39 39 LYS HE2 H 1 2.909 0.000 . 2 . . . . 37 K HE . 26995 1 428 . 1 1 39 39 LYS HE3 H 1 2.909 0.000 . 2 . . . . 37 K HE . 26995 1 429 . 1 1 39 39 LYS C C 13 178.389 0.000 . 1 . . . . 37 K C . 26995 1 430 . 1 1 39 39 LYS CA C 13 59.194 0.092 . 1 . . . . 37 K CA . 26995 1 431 . 1 1 39 39 LYS CB C 13 32.940 0.069 . 1 . . . . 37 K CB . 26995 1 432 . 1 1 39 39 LYS CG C 13 24.915 0.000 . 1 . . . . 37 K CG . 26995 1 433 . 1 1 39 39 LYS CD C 13 29.558 0.000 . 1 . . . . 37 K CD . 26995 1 434 . 1 1 39 39 LYS CE C 13 41.915 0.000 . 1 . . . . 37 K CE . 26995 1 435 . 1 1 39 39 LYS N N 15 120.053 0.014 . 1 . . . . 37 K N . 26995 1 436 . 1 1 40 40 LEU H H 1 8.056 0.002 . 1 . . . . 38 L HN . 26995 1 437 . 1 1 40 40 LEU HA H 1 4.361 0.001 . 1 . . . . 38 L HA . 26995 1 438 . 1 1 40 40 LEU HB2 H 1 1.489 0.004 . 2 . . . . 38 L HB . 26995 1 439 . 1 1 40 40 LEU HB3 H 1 1.489 0.004 . 2 . . . . 38 L HB . 26995 1 440 . 1 1 40 40 LEU HG H 1 1.629 0.000 . 1 . . . . 38 L HG . 26995 1 441 . 1 1 40 40 LEU HD11 H 1 0.712 0.000 . 2 . . . . 38 L HD . 26995 1 442 . 1 1 40 40 LEU HD12 H 1 0.712 0.000 . 2 . . . . 38 L HD . 26995 1 443 . 1 1 40 40 LEU HD13 H 1 0.712 0.000 . 2 . . . . 38 L HD . 26995 1 444 . 1 1 40 40 LEU HD21 H 1 0.712 0.000 . 2 . . . . 38 L HD . 26995 1 445 . 1 1 40 40 LEU HD22 H 1 0.712 0.000 . 2 . . . . 38 L HD . 26995 1 446 . 1 1 40 40 LEU HD23 H 1 0.712 0.000 . 2 . . . . 38 L HD . 26995 1 447 . 1 1 40 40 LEU C C 13 177.554 0.000 . 1 . . . . 38 L C . 26995 1 448 . 1 1 40 40 LEU CA C 13 54.625 0.089 . 1 . . . . 38 L CA . 26995 1 449 . 1 1 40 40 LEU CB C 13 43.354 0.063 . 1 . . . . 38 L CB . 26995 1 450 . 1 1 40 40 LEU CG C 13 25.913 0.000 . 1 . . . . 38 L CG . 26995 1 451 . 1 1 40 40 LEU CD1 C 13 22.067 0.000 . 2 . . . . 38 L CD . 26995 1 452 . 1 1 40 40 LEU CD2 C 13 22.067 0.000 . 2 . . . . 38 L CD . 26995 1 453 . 1 1 40 40 LEU N N 15 114.314 0.014 . 1 . . . . 38 L N . 26995 1 454 . 1 1 41 41 GLY H H 1 7.968 0.002 . 1 . . . . 39 G HN . 26995 1 455 . 1 1 41 41 GLY HA2 H 1 3.995 0.002 . 2 . . . . 39 G HA . 26995 1 456 . 1 1 41 41 GLY HA3 H 1 3.995 0.002 . 2 . . . . 39 G HA . 26995 1 457 . 1 1 41 41 GLY C C 13 174.628 0.000 . 1 . . . . 39 G C . 26995 1 458 . 1 1 41 41 GLY CA C 13 46.499 0.059 . 1 . . . . 39 G CA . 26995 1 459 . 1 1 41 41 GLY N N 15 109.493 0.013 . 1 . . . . 39 G N . 26995 1 460 . 1 1 42 42 LEU H H 1 8.195 0.001 . 1 . . . . 40 L HN . 26995 1 461 . 1 1 42 42 LEU HA H 1 4.904 0.009 . 1 . . . . 40 L HA . 26995 1 462 . 1 1 42 42 LEU HB2 H 1 1.264 0.010 . 1 . . . . 40 L HB1 . 26995 1 463 . 1 1 42 42 LEU HB3 H 1 1.708 0.001 . 1 . . . . 40 L HB2 . 26995 1 464 . 1 1 42 42 LEU HD11 H 1 0.491 0.000 . 2 . . . . 40 L HD1 . 26995 1 465 . 1 1 42 42 LEU HD12 H 1 0.491 0.000 . 2 . . . . 40 L HD1 . 26995 1 466 . 1 1 42 42 LEU HD13 H 1 0.491 0.000 . 2 . . . . 40 L HD1 . 26995 1 467 . 1 1 42 42 LEU HD21 H 1 0.782 0.000 . 2 . . . . 40 L HD2 . 26995 1 468 . 1 1 42 42 LEU HD22 H 1 0.782 0.000 . 2 . . . . 40 L HD2 . 26995 1 469 . 1 1 42 42 LEU HD23 H 1 0.782 0.000 . 2 . . . . 40 L HD2 . 26995 1 470 . 1 1 42 42 LEU CA C 13 52.424 0.107 . 1 . . . . 40 L CA . 26995 1 471 . 1 1 42 42 LEU CB C 13 46.488 0.042 . 1 . . . . 40 L CB . 26995 1 472 . 1 1 42 42 LEU CG C 13 26.346 0.000 . 1 . . . . 40 L CG . 26995 1 473 . 1 1 42 42 LEU CD1 C 13 22.759 0.000 . 2 . . . . 40 L CD . 26995 1 474 . 1 1 42 42 LEU CD2 C 13 22.759 0.000 . 2 . . . . 40 L CD . 26995 1 475 . 1 1 42 42 LEU N N 15 120.355 0.006 . 1 . . . . 40 L N . 26995 1 476 . 1 1 43 43 THR H H 1 8.629 0.002 . 1 . . . . 41 T HN . 26995 1 477 . 1 1 43 43 THR HA H 1 4.714 0.003 . 1 . . . . 41 T HA . 26995 1 478 . 1 1 43 43 THR HG21 H 1 1.282 0.000 . 1 . . . . 41 T HG . 26995 1 479 . 1 1 43 43 THR HG22 H 1 1.282 0.000 . 1 . . . . 41 T HG . 26995 1 480 . 1 1 43 43 THR HG23 H 1 1.282 0.000 . 1 . . . . 41 T HG . 26995 1 481 . 1 1 43 43 THR C C 13 176.187 0.000 . 1 . . . . 41 T C . 26995 1 482 . 1 1 43 43 THR CA C 13 59.919 0.133 . 1 . . . . 41 T CA . 26995 1 483 . 1 1 43 43 THR CB C 13 70.964 0.100 . 1 . . . . 41 T CB . 26995 1 484 . 1 1 43 43 THR CG2 C 13 21.720 0.000 . 1 . . . . 41 T CG . 26995 1 485 . 1 1 43 43 THR N N 15 109.312 0.013 . 1 . . . . 41 T N . 26995 1 486 . 1 1 44 44 GLU H H 1 9.275 0.002 . 1 . . . . 42 E HN . 26995 1 487 . 1 1 44 44 GLU HA H 1 3.652 0.002 . 1 . . . . 42 E HA . 26995 1 488 . 1 1 44 44 GLU HB2 H 1 2.071 0.037 . 2 . . . . 42 E HB . 26995 1 489 . 1 1 44 44 GLU HB3 H 1 2.071 0.037 . 2 . . . . 42 E HB . 26995 1 490 . 1 1 44 44 GLU HG2 H 1 2.537 0.000 . 2 . . . . 42 E HG . 26995 1 491 . 1 1 44 44 GLU HG3 H 1 2.537 0.000 . 2 . . . . 42 E HG . 26995 1 492 . 1 1 44 44 GLU C C 13 178.395 0.000 . 1 . . . . 42 E C . 26995 1 493 . 1 1 44 44 GLU CA C 13 61.168 0.070 . 1 . . . . 42 E CA . 26995 1 494 . 1 1 44 44 GLU CB C 13 28.509 0.141 . 1 . . . . 42 E CB . 26995 1 495 . 1 1 44 44 GLU CG C 13 36.845 0.000 . 1 . . . . 42 E CG . 26995 1 496 . 1 1 44 44 GLU N N 15 122.943 0.011 . 1 . . . . 42 E N . 26995 1 497 . 1 1 45 45 ARG H H 1 8.306 0.002 . 1 . . . . 43 R HN . 26995 1 498 . 1 1 45 45 ARG HA H 1 3.982 0.003 . 1 . . . . 43 R HA . 26995 1 499 . 1 1 45 45 ARG HB2 H 1 1.955 0.002 . 2 . . . . 43 R HB . 26995 1 500 . 1 1 45 45 ARG HB3 H 1 1.955 0.002 . 2 . . . . 43 R HB . 26995 1 501 . 1 1 45 45 ARG HD2 H 1 3.236 0.000 . 2 . . . . 43 R HD . 26995 1 502 . 1 1 45 45 ARG HD3 H 1 3.236 0.000 . 2 . . . . 43 R HD . 26995 1 503 . 1 1 45 45 ARG C C 13 178.135 0.000 . 1 . . . . 43 R C . 26995 1 504 . 1 1 45 45 ARG CA C 13 59.364 0.117 . 1 . . . . 43 R CA . 26995 1 505 . 1 1 45 45 ARG CB C 13 29.764 0.046 . 1 . . . . 43 R CB . 26995 1 506 . 1 1 45 45 ARG CG C 13 27.075 0.000 . 1 . . . . 43 R CG . 26995 1 507 . 1 1 45 45 ARG CD C 13 43.147 0.000 . 1 . . . . 43 R CD . 26995 1 508 . 1 1 45 45 ARG N N 15 118.843 0.008 . 1 . . . . 43 R N . 26995 1 509 . 1 1 46 46 GLN H H 1 7.936 0.001 . 1 . . . . 44 Q HN . 26995 1 510 . 1 1 46 46 GLN HA H 1 4.149 0.012 . 1 . . . . 44 Q HA . 26995 1 511 . 1 1 46 46 GLN HB2 H 1 2.024 0.000 . 1 . . . . 44 Q HB1 . 26995 1 512 . 1 1 46 46 GLN HB3 H 1 2.672 0.000 . 1 . . . . 44 Q HB2 . 26995 1 513 . 1 1 46 46 GLN HG2 H 1 2.580 0.000 . 2 . . . . 44 Q HG . 26995 1 514 . 1 1 46 46 GLN HG3 H 1 2.580 0.000 . 2 . . . . 44 Q HG . 26995 1 515 . 1 1 46 46 GLN C C 13 179.972 0.000 . 1 . . . . 44 Q C . 26995 1 516 . 1 1 46 46 GLN CA C 13 59.226 0.067 . 1 . . . . 44 Q CA . 26995 1 517 . 1 1 46 46 GLN CB C 13 29.553 0.132 . 1 . . . . 44 Q CB . 26995 1 518 . 1 1 46 46 GLN CG C 13 35.459 0.000 . 1 . . . . 44 Q CG . 26995 1 519 . 1 1 46 46 GLN N N 15 117.312 0.005 . 1 . . . . 44 Q N . 26995 1 520 . 1 1 47 47 VAL H H 1 7.805 0.004 . 1 . . . . 45 V HN . 26995 1 521 . 1 1 47 47 VAL HA H 1 3.736 0.002 . 1 . . . . 45 V HA . 26995 1 522 . 1 1 47 47 VAL HB H 1 2.357 0.004 . 1 . . . . 45 V HB . 26995 1 523 . 1 1 47 47 VAL HG11 H 1 1.073 0.000 . 2 . . . . 45 V HG . 26995 1 524 . 1 1 47 47 VAL HG12 H 1 1.073 0.000 . 2 . . . . 45 V HG . 26995 1 525 . 1 1 47 47 VAL HG13 H 1 1.073 0.000 . 2 . . . . 45 V HG . 26995 1 526 . 1 1 47 47 VAL HG21 H 1 1.073 0.000 . 2 . . . . 45 V HG . 26995 1 527 . 1 1 47 47 VAL HG22 H 1 1.073 0.000 . 2 . . . . 45 V HG . 26995 1 528 . 1 1 47 47 VAL HG23 H 1 1.073 0.000 . 2 . . . . 45 V HG . 26995 1 529 . 1 1 47 47 VAL C C 13 176.970 0.000 . 1 . . . . 45 V C . 26995 1 530 . 1 1 47 47 VAL CA C 13 67.317 0.115 . 1 . . . . 45 V CA . 26995 1 531 . 1 1 47 47 VAL CB C 13 32.359 0.063 . 1 . . . . 45 V CB . 26995 1 532 . 1 1 47 47 VAL CG1 C 13 23.258 0.000 . 1 . . . . 45 V CG1 . 26995 1 533 . 1 1 47 47 VAL CG2 C 13 22.417 0.000 . 1 . . . . 45 V CG2 . 26995 1 534 . 1 1 47 47 VAL N N 15 119.299 0.013 . 1 . . . . 45 V N . 26995 1 535 . 1 1 48 48 LYS H H 1 9.039 0.002 . 1 . . . . 46 K HN . 26995 1 536 . 1 1 48 48 LYS HA H 1 3.922 0.001 . 1 . . . . 46 K HA . 26995 1 537 . 1 1 48 48 LYS HB2 H 1 2.103 0.004 . 2 . . . . 46 K HB . 26995 1 538 . 1 1 48 48 LYS HB3 H 1 2.103 0.004 . 2 . . . . 46 K HB . 26995 1 539 . 1 1 48 48 LYS HG2 H 1 1.388 0.000 . 2 . . . . 46 K HG . 26995 1 540 . 1 1 48 48 LYS HG3 H 1 1.388 0.000 . 2 . . . . 46 K HG . 26995 1 541 . 1 1 48 48 LYS HD2 H 1 1.770 0.000 . 2 . . . . 46 K HD . 26995 1 542 . 1 1 48 48 LYS HD3 H 1 1.770 0.000 . 2 . . . . 46 K HD . 26995 1 543 . 1 1 48 48 LYS HE2 H 1 2.980 0.000 . 2 . . . . 46 K HE . 26995 1 544 . 1 1 48 48 LYS HE3 H 1 2.980 0.000 . 2 . . . . 46 K HE . 26995 1 545 . 1 1 48 48 LYS C C 13 179.407 0.000 . 1 . . . . 46 K C . 26995 1 546 . 1 1 48 48 LYS CA C 13 60.947 0.027 . 1 . . . . 46 K CA . 26995 1 547 . 1 1 48 48 LYS CB C 13 32.800 0.106 . 1 . . . . 46 K CB . 26995 1 548 . 1 1 48 48 LYS CG C 13 24.891 0.000 . 1 . . . . 46 K CG . 26995 1 549 . 1 1 48 48 LYS CD C 13 29.749 0.000 . 1 . . . . 46 K CD . 26995 1 550 . 1 1 48 48 LYS CE C 13 41.813 0.000 . 1 . . . . 46 K CE . 26995 1 551 . 1 1 48 48 LYS N N 15 121.869 0.012 . 1 . . . . 46 K N . 26995 1 552 . 1 1 49 49 VAL H H 1 8.685 0.002 . 1 . . . . 47 V HN . 26995 1 553 . 1 1 49 49 VAL HA H 1 3.753 0.001 . 1 . . . . 47 V HA . 26995 1 554 . 1 1 49 49 VAL HB H 1 2.229 0.000 . 1 . . . . 47 V HB . 26995 1 555 . 1 1 49 49 VAL HG11 H 1 1.071 0.000 . 2 . . . . 47 V HG . 26995 1 556 . 1 1 49 49 VAL HG12 H 1 1.071 0.000 . 2 . . . . 47 V HG . 26995 1 557 . 1 1 49 49 VAL HG13 H 1 1.071 0.000 . 2 . . . . 47 V HG . 26995 1 558 . 1 1 49 49 VAL HG21 H 1 1.071 0.000 . 2 . . . . 47 V HG . 26995 1 559 . 1 1 49 49 VAL HG22 H 1 1.071 0.000 . 2 . . . . 47 V HG . 26995 1 560 . 1 1 49 49 VAL HG23 H 1 1.071 0.000 . 2 . . . . 47 V HG . 26995 1 561 . 1 1 49 49 VAL C C 13 177.676 0.000 . 1 . . . . 47 V C . 26995 1 562 . 1 1 49 49 VAL CA C 13 66.334 0.029 . 1 . . . . 47 V CA . 26995 1 563 . 1 1 49 49 VAL CB C 13 32.340 0.135 . 1 . . . . 47 V CB . 26995 1 564 . 1 1 49 49 VAL CG1 C 13 23.171 0.000 . 1 . . . . 47 V CG1 . 26995 1 565 . 1 1 49 49 VAL CG2 C 13 21.198 0.000 . 1 . . . . 47 V CG2 . 26995 1 566 . 1 1 49 49 VAL N N 15 119.745 0.017 . 1 . . . . 47 V N . 26995 1 567 . 1 1 50 50 TRP H H 1 8.287 0.002 . 1 . . . . 48 W HN . 26995 1 568 . 1 1 50 50 TRP HA H 1 4.017 0.008 . 1 . . . . 48 W HA . 26995 1 569 . 1 1 50 50 TRP HB2 H 1 3.320 0.006 . 1 . . . . 48 W HB1 . 26995 1 570 . 1 1 50 50 TRP HB3 H 1 3.513 0.002 . 1 . . . . 48 W HB2 . 26995 1 571 . 1 1 50 50 TRP C C 13 179.753 0.000 . 1 . . . . 48 W C . 26995 1 572 . 1 1 50 50 TRP CA C 13 63.400 0.077 . 1 . . . . 48 W CA . 26995 1 573 . 1 1 50 50 TRP CB C 13 28.454 0.037 . 1 . . . . 48 W CB . 26995 1 574 . 1 1 50 50 TRP N N 15 121.581 0.009 . 1 . . . . 48 W N . 26995 1 575 . 1 1 51 51 PHE H H 1 8.837 0.001 . 1 . . . . 49 F HN . 26995 1 576 . 1 1 51 51 PHE HA H 1 3.679 0.003 . 1 . . . . 49 F HA . 26995 1 577 . 1 1 51 51 PHE HB2 H 1 3.314 0.000 . 2 . . . . 49 F HB . 26995 1 578 . 1 1 51 51 PHE HB3 H 1 3.314 0.000 . 2 . . . . 49 F HB . 26995 1 579 . 1 1 51 51 PHE C C 13 177.989 0.000 . 1 . . . . 49 F C . 26995 1 580 . 1 1 51 51 PHE CA C 13 63.816 0.129 . 1 . . . . 49 F CA . 26995 1 581 . 1 1 51 51 PHE CB C 13 39.505 0.097 . 1 . . . . 49 F CB . 26995 1 582 . 1 1 51 51 PHE N N 15 118.369 0.009 . 1 . . . . 49 F N . 26995 1 583 . 1 1 52 52 GLN H H 1 8.188 0.002 . 1 . . . . 50 Q HN . 26995 1 584 . 1 1 52 52 GLN HA H 1 3.946 0.001 . 1 . . . . 50 Q HA . 26995 1 585 . 1 1 52 52 GLN HB2 H 1 2.175 0.031 . 1 . . . . 50 Q HB1 . 26995 1 586 . 1 1 52 52 GLN HB3 H 1 2.327 0.004 . 1 . . . . 50 Q HB2 . 26995 1 587 . 1 1 52 52 GLN HG2 H 1 2.585 0.000 . 2 . . . . 50 Q HG . 26995 1 588 . 1 1 52 52 GLN HG3 H 1 2.585 0.000 . 2 . . . . 50 Q HG . 26995 1 589 . 1 1 52 52 GLN C C 13 179.489 0.000 . 1 . . . . 50 Q C . 26995 1 590 . 1 1 52 52 GLN CA C 13 59.542 0.119 . 1 . . . . 50 Q CA . 26995 1 591 . 1 1 52 52 GLN CB C 13 28.207 0.071 . 1 . . . . 50 Q CB . 26995 1 592 . 1 1 52 52 GLN CG C 13 33.927 0.000 . 1 . . . . 50 Q CG . 26995 1 593 . 1 1 52 52 GLN N N 15 118.832 0.012 . 1 . . . . 50 Q N . 26995 1 594 . 1 1 53 53 ASN H H 1 8.392 0.004 . 1 . . . . 51 N HN . 26995 1 595 . 1 1 53 53 ASN HA H 1 4.312 0.003 . 1 . . . . 51 N HA . 26995 1 596 . 1 1 53 53 ASN HB2 H 1 2.474 0.006 . 1 . . . . 51 N HB1 . 26995 1 597 . 1 1 53 53 ASN HB3 H 1 2.668 0.000 . 1 . . . . 51 N HB2 . 26995 1 598 . 1 1 53 53 ASN C C 13 177.161 0.000 . 1 . . . . 51 N C . 26995 1 599 . 1 1 53 53 ASN CA C 13 55.415 0.084 . 1 . . . . 51 N CA . 26995 1 600 . 1 1 53 53 ASN CB C 13 37.683 0.048 . 1 . . . . 51 N CB . 26995 1 601 . 1 1 53 53 ASN N N 15 119.044 0.013 . 1 . . . . 51 N N . 26995 1 602 . 1 1 54 54 ARG H H 1 8.343 0.003 . 1 . . . . 52 R HN . 26995 1 603 . 1 1 54 54 ARG HA H 1 3.439 0.000 . 1 . . . . 52 R HA . 26995 1 604 . 1 1 54 54 ARG HB2 H 1 -0.500 0.001 . 1 . . . . 52 R HB1 . 26995 1 605 . 1 1 54 54 ARG HB3 H 1 0.661 0.002 . 1 . . . . 52 R HB2 . 26995 1 606 . 1 1 54 54 ARG C C 13 179.579 0.000 . 1 . . . . 52 R C . 26995 1 607 . 1 1 54 54 ARG CA C 13 56.469 0.102 . 1 . . . . 52 R CA . 26995 1 608 . 1 1 54 54 ARG CB C 13 27.940 0.068 . 1 . . . . 52 R CB . 26995 1 609 . 1 1 54 54 ARG CG C 13 23.931 0.000 . 1 . . . . 52 R CG . 26995 1 610 . 1 1 54 54 ARG CD C 13 40.289 0.000 . 1 . . . . 52 R CD . 26995 1 611 . 1 1 54 54 ARG N N 15 124.162 0.015 . 1 . . . . 52 R N . 26995 1 612 . 1 1 55 55 ARG H H 1 8.139 0.002 . 1 . . . . 53 R HN . 26995 1 613 . 1 1 55 55 ARG HA H 1 4.084 0.005 . 1 . . . . 53 R HA . 26995 1 614 . 1 1 55 55 ARG HB2 H 1 1.800 0.004 . 1 . . . . 53 R HB1 . 26995 1 615 . 1 1 55 55 ARG HB3 H 1 2.141 0.027 . 1 . . . . 53 R HB2 . 26995 1 616 . 1 1 55 55 ARG HG2 H 1 1.445 0.000 . 1 . . . . 53 R HG1 . 26995 1 617 . 1 1 55 55 ARG HG3 H 1 2.344 0.000 . 1 . . . . 53 R HG2 . 26995 1 618 . 1 1 55 55 ARG HD2 H 1 2.798 0.000 . 2 . . . . 53 R HD . 26995 1 619 . 1 1 55 55 ARG HD3 H 1 2.798 0.000 . 2 . . . . 53 R HD . 26995 1 620 . 1 1 55 55 ARG C C 13 179.120 0.000 . 1 . . . . 53 R C . 26995 1 621 . 1 1 55 55 ARG CA C 13 60.279 0.077 . 1 . . . . 53 R CA . 26995 1 622 . 1 1 55 55 ARG CB C 13 31.534 0.149 . 1 . . . . 53 R CB . 26995 1 623 . 1 1 55 55 ARG CG C 13 30.733 0.000 . 1 . . . . 53 R CG . 26995 1 624 . 1 1 55 55 ARG CD C 13 43.609 0.000 . 1 . . . . 53 R CD . 26995 1 625 . 1 1 55 55 ARG N N 15 118.146 0.010 . 1 . . . . 53 R N . 26995 1 626 . 1 1 56 56 ALA H H 1 7.467 0.003 . 1 . . . . 54 A HN . 26995 1 627 . 1 1 56 56 ALA HA H 1 4.141 0.003 . 1 . . . . 54 A HA . 26995 1 628 . 1 1 56 56 ALA HB1 H 1 1.485 0.001 . 1 . . . . 54 A HB . 26995 1 629 . 1 1 56 56 ALA HB2 H 1 1.485 0.001 . 1 . . . . 54 A HB . 26995 1 630 . 1 1 56 56 ALA HB3 H 1 1.485 0.001 . 1 . . . . 54 A HB . 26995 1 631 . 1 1 56 56 ALA C C 13 179.416 0.000 . 1 . . . . 54 A C . 26995 1 632 . 1 1 56 56 ALA CA C 13 54.429 0.117 . 1 . . . . 54 A CA . 26995 1 633 . 1 1 56 56 ALA CB C 13 17.886 0.056 . 1 . . . . 54 A CB . 26995 1 634 . 1 1 56 56 ALA N N 15 121.262 0.011 . 1 . . . . 54 A N . 26995 1 635 . 1 1 57 57 LYS H H 1 7.500 0.002 . 1 . . . . 55 K HN . 26995 1 636 . 1 1 57 57 LYS HA H 1 4.023 0.002 . 1 . . . . 55 K HA . 26995 1 637 . 1 1 57 57 LYS HB2 H 1 1.762 0.003 . 2 . . . . 55 K HB . 26995 1 638 . 1 1 57 57 LYS HB3 H 1 1.762 0.003 . 2 . . . . 55 K HB . 26995 1 639 . 1 1 57 57 LYS HG2 H 1 1.429 0.000 . 2 . . . . 55 K HG . 26995 1 640 . 1 1 57 57 LYS HG3 H 1 1.429 0.000 . 2 . . . . 55 K HG . 26995 1 641 . 1 1 57 57 LYS HE2 H 1 2.808 0.000 . 2 . . . . 55 K HE . 26995 1 642 . 1 1 57 57 LYS HE3 H 1 2.808 0.000 . 2 . . . . 55 K HE . 26995 1 643 . 1 1 57 57 LYS C C 13 177.581 0.000 . 1 . . . . 55 K C . 26995 1 644 . 1 1 57 57 LYS CA C 13 57.950 0.147 . 1 . . . . 55 K CA . 26995 1 645 . 1 1 57 57 LYS CB C 13 32.608 0.089 . 1 . . . . 55 K CB . 26995 1 646 . 1 1 57 57 LYS CG C 13 24.791 0.000 . 1 . . . . 55 K CG . 26995 1 647 . 1 1 57 57 LYS CD C 13 29.248 0.000 . 1 . . . . 55 K CD . 26995 1 648 . 1 1 57 57 LYS CE C 13 41.824 0.000 . 1 . . . . 55 K CE . 26995 1 649 . 1 1 57 57 LYS N N 15 117.905 0.013 . 1 . . . . 55 K N . 26995 1 650 . 1 1 58 58 GLU H H 1 7.531 0.002 . 1 . . . . 56 E HN . 26995 1 651 . 1 1 58 58 GLU HA H 1 4.194 0.003 . 1 . . . . 56 E HA . 26995 1 652 . 1 1 58 58 GLU HB2 H 1 2.066 0.000 . 1 . . . . 56 E HB1 . 26995 1 653 . 1 1 58 58 GLU HB3 H 1 2.226 0.000 . 1 . . . . 56 E HB2 . 26995 1 654 . 1 1 58 58 GLU HG2 H 1 2.374 0.000 . 2 . . . . 56 E HG . 26995 1 655 . 1 1 58 58 GLU HG3 H 1 2.374 0.000 . 2 . . . . 56 E HG . 26995 1 656 . 1 1 58 58 GLU C C 13 176.969 0.000 . 1 . . . . 56 E C . 26995 1 657 . 1 1 58 58 GLU CA C 13 56.961 0.015 . 1 . . . . 56 E CA . 26995 1 658 . 1 1 58 58 GLU CB C 13 29.946 0.118 . 1 . . . . 56 E CB . 26995 1 659 . 1 1 58 58 GLU CG C 13 35.932 0.000 . 1 . . . . 56 E CG . 26995 1 660 . 1 1 58 58 GLU N N 15 118.317 0.021 . 1 . . . . 56 E N . 26995 1 661 . 1 1 59 59 LYS H H 1 7.820 0.002 . 1 . . . . 57 K HN . 26995 1 662 . 1 1 59 59 LYS HA H 1 4.189 0.001 . 1 . . . . 57 K HA . 26995 1 663 . 1 1 59 59 LYS HB2 H 1 1.805 0.015 . 2 . . . . 57 K HB . 26995 1 664 . 1 1 59 59 LYS HB3 H 1 1.805 0.015 . 2 . . . . 57 K HB . 26995 1 665 . 1 1 59 59 LYS HG2 H 1 1.464 0.000 . 2 . . . . 57 K HG . 26995 1 666 . 1 1 59 59 LYS HG3 H 1 1.464 0.000 . 2 . . . . 57 K HG . 26995 1 667 . 1 1 59 59 LYS HE2 H 1 2.978 0.000 . 2 . . . . 57 K HE . 26995 1 668 . 1 1 59 59 LYS HE3 H 1 2.978 0.000 . 2 . . . . 57 K HE . 26995 1 669 . 1 1 59 59 LYS C C 13 176.922 0.000 . 1 . . . . 57 K C . 26995 1 670 . 1 1 59 59 LYS CA C 13 56.993 0.091 . 1 . . . . 57 K CA . 26995 1 671 . 1 1 59 59 LYS CB C 13 32.655 0.092 . 1 . . . . 57 K CB . 26995 1 672 . 1 1 59 59 LYS CG C 13 24.844 0.000 . 1 . . . . 57 K CG . 26995 1 673 . 1 1 59 59 LYS CD C 13 29.074 0.000 . 1 . . . . 57 K CD . 26995 1 674 . 1 1 59 59 LYS CE C 13 42.018 0.000 . 1 . . . . 57 K CE . 26995 1 675 . 1 1 59 59 LYS N N 15 119.831 0.020 . 1 . . . . 57 K N . 26995 1 676 . 1 1 60 60 LYS H H 1 7.988 0.004 . 1 . . . . 58 K HN . 26995 1 677 . 1 1 60 60 LYS CA C 13 56.765 0.000 . 1 . . . . 58 K CA . 26995 1 678 . 1 1 60 60 LYS CB C 13 32.638 0.000 . 1 . . . . 58 K CB . 26995 1 679 . 1 1 60 60 LYS N N 15 120.462 0.016 . 1 . . . . 58 K N . 26995 1 stop_ save_