data_27622 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27622 _Entry.Title ; Backbone assignment of HOX protein SCR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-24 _Entry.Accession_date 2018-09-24 _Entry.Last_release_date 2018-09-25 _Entry.Original_release_date 2018-09-25 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Snigdha Maiti . . . . 27622 2 Bidisha Acharya . . . . 27622 3 Soumya De . . . . 27622 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27622 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 280 27622 '15N chemical shifts' 85 27622 '1H chemical shifts' 160 27622 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-04-10 2018-09-24 update BMRB 'update entry citation' 27622 1 . . 2019-03-28 2018-09-24 original author 'original release' 27622 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27622 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jmb.2019.02.021 _Citation.PubMed_ID 30802457 _Citation.Full_citation . _Citation.Title ; Dynamic Studies on Intrinsically Disordered Regions of Two Paralogous Transcription Factors Reveal Rigid Segments with Important Biological Functions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 1353 _Citation.Page_last 1369 _Citation.Year 2019 _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 Snigdha Maiti S. . . . 27622 1 2 Bidisha Acharya B. . . . 27622 1 3 'Veda Sheersh' Boorla V. S. . . 27622 1 4 Bharat Manna B. . . . 27622 1 5 Amit Ghosh A. . . . 27622 1 6 Soumya De S. . . . 27622 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27622 _Assembly.ID 1 _Assembly.Name 'SCR monomer' _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 'SCR monomer' 1 $SCR A . yes native no no . . . 27622 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SCR _Entity.Sf_category entity _Entity.Sf_framecode SCR _Entity.Entry_ID 27622 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SCR _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 ; KKNPPQIYPWMKRVHLGTST VNANGETKRQRTSYTRYQTL ELEKEFHFNRYLTRRRRIEI AHALSLTERQIKIWFQNRRM KWKKEHK ; _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 87 _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 . LYS . 27622 1 2 . LYS . 27622 1 3 . ASN . 27622 1 4 . PRO . 27622 1 5 . PRO . 27622 1 6 . GLN . 27622 1 7 . ILE . 27622 1 8 . TYR . 27622 1 9 . PRO . 27622 1 10 . TRP . 27622 1 11 . MET . 27622 1 12 . LYS . 27622 1 13 . ARG . 27622 1 14 . VAL . 27622 1 15 . HIS . 27622 1 16 . LEU . 27622 1 17 . GLY . 27622 1 18 . THR . 27622 1 19 . SER . 27622 1 20 . THR . 27622 1 21 . VAL . 27622 1 22 . ASN . 27622 1 23 . ALA . 27622 1 24 . ASN . 27622 1 25 . GLY . 27622 1 26 . GLU . 27622 1 27 . THR . 27622 1 28 . LYS . 27622 1 29 . ARG . 27622 1 30 . GLN . 27622 1 31 . ARG . 27622 1 32 . THR . 27622 1 33 . SER . 27622 1 34 . TYR . 27622 1 35 . THR . 27622 1 36 . ARG . 27622 1 37 . TYR . 27622 1 38 . GLN . 27622 1 39 . THR . 27622 1 40 . LEU . 27622 1 41 . GLU . 27622 1 42 . LEU . 27622 1 43 . GLU . 27622 1 44 . LYS . 27622 1 45 . GLU . 27622 1 46 . PHE . 27622 1 47 . HIS . 27622 1 48 . PHE . 27622 1 49 . ASN . 27622 1 50 . ARG . 27622 1 51 . TYR . 27622 1 52 . LEU . 27622 1 53 . THR . 27622 1 54 . ARG . 27622 1 55 . ARG . 27622 1 56 . ARG . 27622 1 57 . ARG . 27622 1 58 . ILE . 27622 1 59 . GLU . 27622 1 60 . ILE . 27622 1 61 . ALA . 27622 1 62 . HIS . 27622 1 63 . ALA . 27622 1 64 . LEU . 27622 1 65 . SER . 27622 1 66 . LEU . 27622 1 67 . THR . 27622 1 68 . GLU . 27622 1 69 . ARG . 27622 1 70 . GLN . 27622 1 71 . ILE . 27622 1 72 . LYS . 27622 1 73 . ILE . 27622 1 74 . TRP . 27622 1 75 . PHE . 27622 1 76 . GLN . 27622 1 77 . ASN . 27622 1 78 . ARG . 27622 1 79 . ARG . 27622 1 80 . MET . 27622 1 81 . LYS . 27622 1 82 . TRP . 27622 1 83 . LYS . 27622 1 84 . LYS . 27622 1 85 . GLU . 27622 1 86 . HIS . 27622 1 87 . LYS . 27622 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 . LYS 1 1 27622 1 . LYS 2 2 27622 1 . ASN 3 3 27622 1 . PRO 4 4 27622 1 . PRO 5 5 27622 1 . GLN 6 6 27622 1 . ILE 7 7 27622 1 . TYR 8 8 27622 1 . PRO 9 9 27622 1 . TRP 10 10 27622 1 . MET 11 11 27622 1 . LYS 12 12 27622 1 . ARG 13 13 27622 1 . VAL 14 14 27622 1 . HIS 15 15 27622 1 . LEU 16 16 27622 1 . GLY 17 17 27622 1 . THR 18 18 27622 1 . SER 19 19 27622 1 . THR 20 20 27622 1 . VAL 21 21 27622 1 . ASN 22 22 27622 1 . ALA 23 23 27622 1 . ASN 24 24 27622 1 . GLY 25 25 27622 1 . GLU 26 26 27622 1 . THR 27 27 27622 1 . LYS 28 28 27622 1 . ARG 29 29 27622 1 . GLN 30 30 27622 1 . ARG 31 31 27622 1 . THR 32 32 27622 1 . SER 33 33 27622 1 . TYR 34 34 27622 1 . THR 35 35 27622 1 . ARG 36 36 27622 1 . TYR 37 37 27622 1 . GLN 38 38 27622 1 . THR 39 39 27622 1 . LEU 40 40 27622 1 . GLU 41 41 27622 1 . LEU 42 42 27622 1 . GLU 43 43 27622 1 . LYS 44 44 27622 1 . GLU 45 45 27622 1 . PHE 46 46 27622 1 . HIS 47 47 27622 1 . PHE 48 48 27622 1 . ASN 49 49 27622 1 . ARG 50 50 27622 1 . TYR 51 51 27622 1 . LEU 52 52 27622 1 . THR 53 53 27622 1 . ARG 54 54 27622 1 . ARG 55 55 27622 1 . ARG 56 56 27622 1 . ARG 57 57 27622 1 . ILE 58 58 27622 1 . GLU 59 59 27622 1 . ILE 60 60 27622 1 . ALA 61 61 27622 1 . HIS 62 62 27622 1 . ALA 63 63 27622 1 . LEU 64 64 27622 1 . SER 65 65 27622 1 . LEU 66 66 27622 1 . THR 67 67 27622 1 . GLU 68 68 27622 1 . ARG 69 69 27622 1 . GLN 70 70 27622 1 . ILE 71 71 27622 1 . LYS 72 72 27622 1 . ILE 73 73 27622 1 . TRP 74 74 27622 1 . PHE 75 75 27622 1 . GLN 76 76 27622 1 . ASN 77 77 27622 1 . ARG 78 78 27622 1 . ARG 79 79 27622 1 . MET 80 80 27622 1 . LYS 81 81 27622 1 . TRP 82 82 27622 1 . LYS 83 83 27622 1 . LYS 84 84 27622 1 . GLU 85 85 27622 1 . HIS 86 86 27622 1 . LYS 87 87 27622 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 27622 _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 $SCR . 7227 organism . 'Drosophila melanogaster' 'fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . 27622 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 27622 _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 $SCR . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . 'pET28 (a+)' . . . 27622 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27622 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SCR '[U-100% 13C; U-100% 15N]' . . 1 $SCR . . 0.36 . . mM . . . . 27622 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27622 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27622 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 27622 _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' 50 . mM 27622 1 pH 5.5 . pH 27622 1 pressure 1 . atm 27622 1 temperature 298 . K 27622 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27622 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27622 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27622 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 27622 _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 27622 _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 . . . 27622 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 27622 _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 . . . . . . . . . . . . . . . . 27622 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27622 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27622 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27622 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 27622 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27622 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 27622 _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 1 '2D 1H-15N HSQC' . . . 27622 1 2 '3D CBCA(CO)NH' . . . 27622 1 3 '3D HNCACB' . . . 27622 1 4 '3D HNCO' . . . 27622 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS H H 1 8.341 . . . . . . . . 1 K H . 27622 1 2 . 1 1 1 1 LYS HA H 1 4.293 . . . . . . . . 1 K HA . 27622 1 3 . 1 1 1 1 LYS HB2 H 1 1.753 . . . . . . . . 1 K HB2 . 27622 1 4 . 1 1 1 1 LYS HG2 H 1 1.426 . . . . . . . . 1 K HG2 . 27622 1 5 . 1 1 1 1 LYS C C 13 173.5 . . . . . . . . 1 K C . 27622 1 6 . 1 1 1 1 LYS CA C 13 53.75 . . . . . . . . 1 K CA . 27622 1 7 . 1 1 1 1 LYS CB C 13 30.3 . . . . . . . . 1 K CB . 27622 1 8 . 1 1 1 1 LYS CG C 13 21.86 . . . . . . . . 1 K CG . 27622 1 9 . 1 1 1 1 LYS CD C 13 26.02 . . . . . . . . 1 K CD . 27622 1 10 . 1 1 1 1 LYS N N 15 123.4 . . . . . . . . 1 K N . 27622 1 11 . 1 1 2 2 LYS H H 1 8.291 . . . . . . . . 2 K H . 27622 1 12 . 1 1 2 2 LYS C C 13 173.2 . . . . . . . . 2 K C . 27622 1 13 . 1 1 2 2 LYS CA C 13 53.43 . . . . . . . . 2 K CA . 27622 1 14 . 1 1 2 2 LYS CB C 13 30.59 . . . . . . . . 2 K CB . 27622 1 15 . 1 1 2 2 LYS N N 15 122.8 . . . . . . . . 2 K N . 27622 1 16 . 1 1 3 3 ASN H H 1 8.483 . . . . . . . . 3 N H . 27622 1 17 . 1 1 3 3 ASN HA H 1 4.95 . . . . . . . . 3 N HA . 27622 1 18 . 1 1 3 3 ASN HB2 H 1 2.643 . . . . . . . . 3 N HB2 . 27622 1 19 . 1 1 3 3 ASN C C 13 170 . . . . . . . . 3 N C . 27622 1 20 . 1 1 3 3 ASN CA C 13 48.83 . . . . . . . . 3 N CA . 27622 1 21 . 1 1 3 3 ASN CB C 13 35.91 . . . . . . . . 3 N CB . 27622 1 22 . 1 1 3 3 ASN N N 15 121.4 . . . . . . . . 3 N N . 27622 1 23 . 1 1 5 5 PRO C C 13 173.9 . . . . . . . . 5 P C . 27622 1 24 . 1 1 5 5 PRO CA C 13 60.33 . . . . . . . . 5 P CA . 27622 1 25 . 1 1 5 5 PRO CB C 13 29.32 . . . . . . . . 5 P CB . 27622 1 26 . 1 1 6 6 GLN H H 1 8.232 . . . . . . . . 6 Q H . 27622 1 27 . 1 1 6 6 GLN HA H 1 4.197 . . . . . . . . 6 Q HA . 27622 1 28 . 1 1 6 6 GLN HB2 H 1 1.837 . . . . . . . . 6 Q HB2 . 27622 1 29 . 1 1 6 6 GLN HG2 H 1 2.183 . . . . . . . . 6 Q HG2 . 27622 1 30 . 1 1 6 6 GLN HE21 H 1 7.349 . . . . . . . . 6 Q HE21 . 27622 1 31 . 1 1 6 6 GLN HE22 H 1 6.804 . . . . . . . . 6 Q HE22 . 27622 1 32 . 1 1 6 6 GLN C C 13 172.4 . . . . . . . . 6 Q C . 27622 1 33 . 1 1 6 6 GLN CA C 13 52.85 . . . . . . . . 6 Q CA . 27622 1 34 . 1 1 6 6 GLN CB C 13 26.83 . . . . . . . . 6 Q CB . 27622 1 35 . 1 1 6 6 GLN CG C 13 30.97 . . . . . . . . 6 Q CG . 27622 1 36 . 1 1 6 6 GLN N N 15 120.4 . . . . . . . . 6 Q N . 27622 1 37 . 1 1 6 6 GLN NE2 N 15 112.3 . . . . . . . . 6 Q NE2 . 27622 1 38 . 1 1 7 7 ILE H H 1 7.893 . . . . . . . . 7 I H . 27622 1 39 . 1 1 7 7 ILE HA H 1 4.059 . . . . . . . . 7 I HA . 27622 1 40 . 1 1 7 7 ILE HB H 1 1.652 . . . . . . . . 7 I HB . 27622 1 41 . 1 1 7 7 ILE HD11 H 1 0.693 . . . . . . . . 7 I HD1 . 27622 1 42 . 1 1 7 7 ILE HD12 H 1 0.693 . . . . . . . . 7 I HD1 . 27622 1 43 . 1 1 7 7 ILE HD13 H 1 0.693 . . . . . . . . 7 I HD1 . 27622 1 44 . 1 1 7 7 ILE C C 13 172.7 . . . . . . . . 7 I C . 27622 1 45 . 1 1 7 7 ILE CA C 13 57.82 . . . . . . . . 7 I CA . 27622 1 46 . 1 1 7 7 ILE CB C 13 35.84 . . . . . . . . 7 I CB . 27622 1 47 . 1 1 7 7 ILE CG1 C 13 23.99 . . . . . . . . 7 I CG1 . 27622 1 48 . 1 1 7 7 ILE CG2 C 13 14.63 . . . . . . . . 7 I CG2 . 27622 1 49 . 1 1 7 7 ILE CD1 C 13 9.841 . . . . . . . . 7 I CD1 . 27622 1 50 . 1 1 7 7 ILE N N 15 121.6 . . . . . . . . 7 I N . 27622 1 51 . 1 1 8 8 TYR H H 1 7.796 . . . . . . . . 8 Y H . 27622 1 52 . 1 1 8 8 TYR HA H 1 4.632 . . . . . . . . 8 Y HA . 27622 1 53 . 1 1 8 8 TYR HB2 H 1 2.231 . . . . . . . . 8 Y HB2 . 27622 1 54 . 1 1 8 8 TYR HB3 H 1 2.029 . . . . . . . . 8 Y HB3 . 27622 1 55 . 1 1 8 8 TYR C C 13 172.4 . . . . . . . . 8 Y C . 27622 1 56 . 1 1 8 8 TYR CA C 13 52.71 . . . . . . . . 8 Y CA . 27622 1 57 . 1 1 8 8 TYR CB C 13 40.17 . . . . . . . . 8 Y CB . 27622 1 58 . 1 1 8 8 TYR N N 15 124.8 . . . . . . . . 8 Y N . 27622 1 59 . 1 1 9 9 PRO CA C 13 61.9 . . . . . . . . 9 P CA . 27622 1 60 . 1 1 9 9 PRO CB C 13 29.01 . . . . . . . . 9 P CB . 27622 1 61 . 1 1 10 10 TRP H H 1 7.148 . . . . . . . . 10 W H . 27622 1 62 . 1 1 10 10 TRP HA H 1 4.621 . . . . . . . . 10 W HA . 27622 1 63 . 1 1 10 10 TRP HB2 H 1 3.35 . . . . . . . . 10 W HB2 . 27622 1 64 . 1 1 10 10 TRP HE1 H 1 10.2 . . . . . . . . 10 W HE1 . 27622 1 65 . 1 1 10 10 TRP C C 13 173.9 . . . . . . . . 10 W C . 27622 1 66 . 1 1 10 10 TRP CA C 13 54.54 . . . . . . . . 10 W CA . 27622 1 67 . 1 1 10 10 TRP CB C 13 25.58 . . . . . . . . 10 W CB . 27622 1 68 . 1 1 10 10 TRP N N 15 115.5 . . . . . . . . 10 W N . 27622 1 69 . 1 1 10 10 TRP NE1 N 15 130.6 . . . . . . . . 10 W NE1 . 27622 1 70 . 1 1 11 11 MET H H 1 7.556 . . . . . . . . 11 M H . 27622 1 71 . 1 1 11 11 MET HA H 1 4.275 . . . . . . . . 11 M HA . 27622 1 72 . 1 1 11 11 MET C C 13 173.2 . . . . . . . . 11 M C . 27622 1 73 . 1 1 11 11 MET CA C 13 53.76 . . . . . . . . 11 M CA . 27622 1 74 . 1 1 11 11 MET CB C 13 30.01 . . . . . . . . 11 M CB . 27622 1 75 . 1 1 11 11 MET N N 15 121.1 . . . . . . . . 11 M N . 27622 1 76 . 1 1 12 12 LYS H H 1 7.858 . . . . . . . . 12 K H . 27622 1 77 . 1 1 12 12 LYS C C 13 173.6 . . . . . . . . 12 K C . 27622 1 78 . 1 1 12 12 LYS CA C 13 53.97 . . . . . . . . 12 K CA . 27622 1 79 . 1 1 12 12 LYS CB C 13 30.11 . . . . . . . . 12 K CB . 27622 1 80 . 1 1 12 12 LYS N N 15 121.1 . . . . . . . . 12 K N . 27622 1 81 . 1 1 13 13 ARG H H 1 8.129 . . . . . . . . 13 R H . 27622 1 82 . 1 1 13 13 ARG C C 13 173.4 . . . . . . . . 13 R C . 27622 1 83 . 1 1 13 13 ARG CA C 13 53.69 . . . . . . . . 13 R CA . 27622 1 84 . 1 1 13 13 ARG CB C 13 28.08 . . . . . . . . 13 R CB . 27622 1 85 . 1 1 13 13 ARG N N 15 121.6 . . . . . . . . 13 R N . 27622 1 86 . 1 1 14 14 VAL C C 13 175.9 . . . . . . . . 14 V C . 27622 1 87 . 1 1 14 14 VAL CA C 13 58.7 . . . . . . . . 14 V CA . 27622 1 88 . 1 1 14 14 VAL CB C 13 27.19 . . . . . . . . 14 V CB . 27622 1 89 . 1 1 15 15 HIS H H 1 8.291 . . . . . . . . 15 H H . 27622 1 90 . 1 1 15 15 HIS C C 13 173.1 . . . . . . . . 15 H C . 27622 1 91 . 1 1 15 15 HIS CA C 13 53.29 . . . . . . . . 15 H CA . 27622 1 92 . 1 1 15 15 HIS CB C 13 27.36 . . . . . . . . 15 H CB . 27622 1 93 . 1 1 15 15 HIS N N 15 118.7 . . . . . . . . 15 H N . 27622 1 94 . 1 1 16 16 LEU H H 1 8.283 . . . . . . . . 16 L H . 27622 1 95 . 1 1 16 16 LEU HA H 1 4.349 . . . . . . . . 16 L HA . 27622 1 96 . 1 1 16 16 LEU HB2 H 1 1.605 . . . . . . . . 16 L HB2 . 27622 1 97 . 1 1 16 16 LEU HD11 H 1 0.875 . . . . . . . . 16 L HD1 . 27622 1 98 . 1 1 16 16 LEU HD12 H 1 0.875 . . . . . . . . 16 L HD1 . 27622 1 99 . 1 1 16 16 LEU HD13 H 1 0.875 . . . . . . . . 16 L HD1 . 27622 1 100 . 1 1 16 16 LEU C C 13 175 . . . . . . . . 16 L C . 27622 1 101 . 1 1 16 16 LEU CA C 13 52.53 . . . . . . . . 16 L CA . 27622 1 102 . 1 1 16 16 LEU CB C 13 39.82 . . . . . . . . 16 L CB . 27622 1 103 . 1 1 16 16 LEU CG C 13 23.98 . . . . . . . . 16 L CG . 27622 1 104 . 1 1 16 16 LEU CD1 C 13 21.85 . . . . . . . . 16 L CD1 . 27622 1 105 . 1 1 16 16 LEU CD2 C 13 20.37 . . . . . . . . 16 L CD2 . 27622 1 106 . 1 1 16 16 LEU N N 15 124.5 . . . . . . . . 16 L N . 27622 1 107 . 1 1 17 17 GLY H H 1 8.364 . . . . . . . . 17 G H . 27622 1 108 . 1 1 17 17 GLY HA2 H 1 3.981 . . . . . . . . 17 G HA2 . 27622 1 109 . 1 1 17 17 GLY C C 13 171.6 . . . . . . . . 17 G C . 27622 1 110 . 1 1 17 17 GLY CA C 13 42.72 . . . . . . . . 17 G CA . 27622 1 111 . 1 1 17 17 GLY N N 15 109.5 . . . . . . . . 17 G N . 27622 1 112 . 1 1 18 18 THR H H 1 8.034 . . . . . . . . 18 T H . 27622 1 113 . 1 1 18 18 THR HA H 1 4.398 . . . . . . . . 18 T HA . 27622 1 114 . 1 1 18 18 THR HG21 H 1 1.198 . . . . . . . . 18 T HG2 . 27622 1 115 . 1 1 18 18 THR HG22 H 1 1.198 . . . . . . . . 18 T HG2 . 27622 1 116 . 1 1 18 18 THR HG23 H 1 1.198 . . . . . . . . 18 T HG2 . 27622 1 117 . 1 1 18 18 THR C C 13 172.1 . . . . . . . . 18 T C . 27622 1 118 . 1 1 18 18 THR CA C 13 59.21 . . . . . . . . 18 T CA . 27622 1 119 . 1 1 18 18 THR CB C 13 67.26 . . . . . . . . 18 T CB . 27622 1 120 . 1 1 18 18 THR CG2 C 13 18.77 . . . . . . . . 18 T CG2 . 27622 1 121 . 1 1 18 18 THR N N 15 113.3 . . . . . . . . 18 T N . 27622 1 122 . 1 1 19 19 SER H H 1 8.374 . . . . . . . . 19 S H . 27622 1 123 . 1 1 19 19 SER HA H 1 4.567 . . . . . . . . 19 S HA . 27622 1 124 . 1 1 19 19 SER HB2 H 1 3.889 . . . . . . . . 19 S HB2 . 27622 1 125 . 1 1 19 19 SER C C 13 172 . . . . . . . . 19 S C . 27622 1 126 . 1 1 19 19 SER CA C 13 55.75 . . . . . . . . 19 S CA . 27622 1 127 . 1 1 19 19 SER CB C 13 61.38 . . . . . . . . 19 S CB . 27622 1 128 . 1 1 19 19 SER N N 15 118.1 . . . . . . . . 19 S N . 27622 1 129 . 1 1 20 20 THR H H 1 8.215 . . . . . . . . 20 T H . 27622 1 130 . 1 1 20 20 THR HA H 1 4.378 . . . . . . . . 20 T HA . 27622 1 131 . 1 1 20 20 THR HG21 H 1 1.194 . . . . . . . . 20 T HG2 . 27622 1 132 . 1 1 20 20 THR HG22 H 1 1.194 . . . . . . . . 20 T HG2 . 27622 1 133 . 1 1 20 20 THR HG23 H 1 1.194 . . . . . . . . 20 T HG2 . 27622 1 134 . 1 1 20 20 THR C C 13 171.8 . . . . . . . . 20 T C . 27622 1 135 . 1 1 20 20 THR CA C 13 59.54 . . . . . . . . 20 T CA . 27622 1 136 . 1 1 20 20 THR CB C 13 67.14 . . . . . . . . 20 T CB . 27622 1 137 . 1 1 20 20 THR CG2 C 13 18.9 . . . . . . . . 20 T CG2 . 27622 1 138 . 1 1 20 20 THR N N 15 116.2 . . . . . . . . 20 T N . 27622 1 139 . 1 1 21 21 VAL H H 1 8.085 . . . . . . . . 21 V H . 27622 1 140 . 1 1 21 21 VAL HA H 1 4.117 . . . . . . . . 21 V HA . 27622 1 141 . 1 1 21 21 VAL HB H 1 2.049 . . . . . . . . 21 V HB . 27622 1 142 . 1 1 21 21 VAL HG21 H 1 0.91 . . . . . . . . 21 V HG2 . 27622 1 143 . 1 1 21 21 VAL HG22 H 1 0.91 . . . . . . . . 21 V HG2 . 27622 1 144 . 1 1 21 21 VAL HG23 H 1 0.91 . . . . . . . . 21 V HG2 . 27622 1 145 . 1 1 21 21 VAL C C 13 173 . . . . . . . . 21 V C . 27622 1 146 . 1 1 21 21 VAL CA C 13 59.76 . . . . . . . . 21 V CA . 27622 1 147 . 1 1 21 21 VAL CB C 13 30.08 . . . . . . . . 21 V CB . 27622 1 148 . 1 1 21 21 VAL CG1 C 13 17.89 . . . . . . . . 21 V CG1 . 27622 1 149 . 1 1 21 21 VAL N N 15 122 . . . . . . . . 21 V N . 27622 1 150 . 1 1 22 22 ASN H H 1 8.447 . . . . . . . . 22 N H . 27622 1 151 . 1 1 22 22 ASN HA H 1 4.715 . . . . . . . . 22 N HA . 27622 1 152 . 1 1 22 22 ASN HB2 H 1 2.78 . . . . . . . . 22 N HB2 . 27622 1 153 . 1 1 22 22 ASN C C 13 171.8 . . . . . . . . 22 N C . 27622 1 154 . 1 1 22 22 ASN CA C 13 50.39 . . . . . . . . 22 N CA . 27622 1 155 . 1 1 22 22 ASN CB C 13 36.44 . . . . . . . . 22 N CB . 27622 1 156 . 1 1 22 22 ASN N N 15 122.6 . . . . . . . . 22 N N . 27622 1 157 . 1 1 23 23 ALA H H 1 8.195 . . . . . . . . 23 A H . 27622 1 158 . 1 1 23 23 ALA C C 13 173.7 . . . . . . . . 23 A C . 27622 1 159 . 1 1 23 23 ALA CA C 13 51.19 . . . . . . . . 23 A CA . 27622 1 160 . 1 1 23 23 ALA CB C 13 16.79 . . . . . . . . 23 A CB . 27622 1 161 . 1 1 23 23 ALA N N 15 125 . . . . . . . . 23 A N . 27622 1 162 . 1 1 24 24 ASN H H 1 7.984 . . . . . . . . 24 N H . 27622 1 163 . 1 1 24 24 ASN C C 13 176.6 . . . . . . . . 24 N C . 27622 1 164 . 1 1 24 24 ASN CA C 13 52.33 . . . . . . . . 24 N CA . 27622 1 165 . 1 1 24 24 ASN CB C 13 38.42 . . . . . . . . 24 N CB . 27622 1 166 . 1 1 24 24 ASN N N 15 123.3 . . . . . . . . 24 N N . 27622 1 167 . 1 1 25 25 GLY H H 1 8.23 . . . . . . . . 25 G H . 27622 1 168 . 1 1 25 25 GLY C C 13 172 . . . . . . . . 25 G C . 27622 1 169 . 1 1 25 25 GLY CA C 13 43.06 . . . . . . . . 25 G CA . 27622 1 170 . 1 1 25 25 GLY N N 15 108.8 . . . . . . . . 25 G N . 27622 1 171 . 1 1 26 26 GLU H H 1 8.509 . . . . . . . . 26 E H . 27622 1 172 . 1 1 26 26 GLU C C 13 174.7 . . . . . . . . 26 E C . 27622 1 173 . 1 1 26 26 GLU CA C 13 54.51 . . . . . . . . 26 E CA . 27622 1 174 . 1 1 26 26 GLU CB C 13 27.41 . . . . . . . . 26 E CB . 27622 1 175 . 1 1 26 26 GLU N N 15 120.8 . . . . . . . . 26 E N . 27622 1 176 . 1 1 27 27 THR H H 1 8.156 . . . . . . . . 27 T H . 27622 1 177 . 1 1 27 27 THR HA H 1 4.24 . . . . . . . . 27 T HA . 27622 1 178 . 1 1 27 27 THR HG21 H 1 1.215 . . . . . . . . 27 T HG2 . 27622 1 179 . 1 1 27 27 THR HG22 H 1 1.215 . . . . . . . . 27 T HG2 . 27622 1 180 . 1 1 27 27 THR HG23 H 1 1.215 . . . . . . . . 27 T HG2 . 27622 1 181 . 1 1 27 27 THR C C 13 172.4 . . . . . . . . 27 T C . 27622 1 182 . 1 1 27 27 THR CA C 13 60.2 . . . . . . . . 27 T CA . 27622 1 183 . 1 1 27 27 THR CB C 13 66.89 . . . . . . . . 27 T CB . 27622 1 184 . 1 1 27 27 THR N N 15 114.9 . . . . . . . . 27 T N . 27622 1 185 . 1 1 28 28 LYS H H 1 8.163 . . . . . . . . 28 K H . 27622 1 186 . 1 1 28 28 LYS C C 13 174 . . . . . . . . 28 K C . 27622 1 187 . 1 1 28 28 LYS CA C 13 54.08 . . . . . . . . 28 K CA . 27622 1 188 . 1 1 28 28 LYS CB C 13 29.95 . . . . . . . . 28 K CB . 27622 1 189 . 1 1 28 28 LYS N N 15 122.9 . . . . . . . . 28 K N . 27622 1 190 . 1 1 29 29 ARG H H 1 8.114 . . . . . . . . 29 R H . 27622 1 191 . 1 1 29 29 ARG C C 13 173.7 . . . . . . . . 29 R C . 27622 1 192 . 1 1 29 29 ARG CA C 13 58.74 . . . . . . . . 29 R CA . 27622 1 193 . 1 1 29 29 ARG CB C 13 28.05 . . . . . . . . 29 R CB . 27622 1 194 . 1 1 29 29 ARG N N 15 121.2 . . . . . . . . 29 R N . 27622 1 195 . 1 1 31 31 ARG CA C 13 54.06 . . . . . . . . 31 R CA . 27622 1 196 . 1 1 31 31 ARG CB C 13 27.91 . . . . . . . . 31 R CB . 27622 1 197 . 1 1 32 32 THR H H 1 8.193 . . . . . . . . 32 T H . 27622 1 198 . 1 1 32 32 THR C C 13 171.3 . . . . . . . . 32 T C . 27622 1 199 . 1 1 32 32 THR CA C 13 59.25 . . . . . . . . 32 T CA . 27622 1 200 . 1 1 32 32 THR CB C 13 67.41 . . . . . . . . 32 T CB . 27622 1 201 . 1 1 32 32 THR N N 15 115.7 . . . . . . . . 32 T N . 27622 1 202 . 1 1 33 33 SER H H 1 8.164 . . . . . . . . 33 S H . 27622 1 203 . 1 1 33 33 SER C C 13 170.5 . . . . . . . . 33 S C . 27622 1 204 . 1 1 33 33 SER CA C 13 55.44 . . . . . . . . 33 S CA . 27622 1 205 . 1 1 33 33 SER CB C 13 61.58 . . . . . . . . 33 S CB . 27622 1 206 . 1 1 33 33 SER N N 15 118.9 . . . . . . . . 33 S N . 27622 1 207 . 1 1 34 34 TYR H H 1 8.074 . . . . . . . . 34 Y H . 27622 1 208 . 1 1 34 34 TYR C C 13 174.3 . . . . . . . . 34 Y C . 27622 1 209 . 1 1 34 34 TYR CA C 13 54.42 . . . . . . . . 34 Y CA . 27622 1 210 . 1 1 34 34 TYR CB C 13 37.44 . . . . . . . . 34 Y CB . 27622 1 211 . 1 1 34 34 TYR N N 15 120.9 . . . . . . . . 34 Y N . 27622 1 212 . 1 1 35 35 THR H H 1 9.142 . . . . . . . . 35 T H . 27622 1 213 . 1 1 35 35 THR HA H 1 4.463 . . . . . . . . 35 T HA . 27622 1 214 . 1 1 35 35 THR C C 13 173 . . . . . . . . 35 T C . 27622 1 215 . 1 1 35 35 THR CA C 13 58.35 . . . . . . . . 35 T CA . 27622 1 216 . 1 1 35 35 THR CB C 13 68.6 . . . . . . . . 35 T CB . 27622 1 217 . 1 1 35 35 THR N N 15 114.8 . . . . . . . . 35 T N . 27622 1 218 . 1 1 36 36 ARG H H 1 9.023 . . . . . . . . 36 R H . 27622 1 219 . 1 1 36 36 ARG C C 13 175.3 . . . . . . . . 36 R C . 27622 1 220 . 1 1 36 36 ARG CA C 13 57.28 . . . . . . . . 36 R CA . 27622 1 221 . 1 1 36 36 ARG CB C 13 26.75 . . . . . . . . 36 R CB . 27622 1 222 . 1 1 36 36 ARG N N 15 123.2 . . . . . . . . 36 R N . 27622 1 223 . 1 1 37 37 TYR H H 1 8.316 . . . . . . . . 37 Y H . 27622 1 224 . 1 1 37 37 TYR C C 13 174.3 . . . . . . . . 37 Y C . 27622 1 225 . 1 1 37 37 TYR CA C 13 58.89 . . . . . . . . 37 Y CA . 27622 1 226 . 1 1 37 37 TYR CB C 13 36.03 . . . . . . . . 37 Y CB . 27622 1 227 . 1 1 37 37 TYR N N 15 118.1 . . . . . . . . 37 Y N . 27622 1 228 . 1 1 38 38 GLN H H 1 7.681 . . . . . . . . 38 Q H . 27622 1 229 . 1 1 38 38 GLN HE21 H 1 7.668 . . . . . . . . 38 Q HE21 . 27622 1 230 . 1 1 38 38 GLN HE22 H 1 6.76 . . . . . . . . 38 Q HE22 . 27622 1 231 . 1 1 38 38 GLN C C 13 174.7 . . . . . . . . 38 Q C . 27622 1 232 . 1 1 38 38 GLN CA C 13 56.51 . . . . . . . . 38 Q CA . 27622 1 233 . 1 1 38 38 GLN CB C 13 25.05 . . . . . . . . 38 Q CB . 27622 1 234 . 1 1 38 38 GLN CG C 13 32.03 . . . . . . . . 38 Q CG . 27622 1 235 . 1 1 38 38 GLN N N 15 116 . . . . . . . . 38 Q N . 27622 1 236 . 1 1 38 38 GLN NE2 N 15 111 . . . . . . . . 38 Q NE2 . 27622 1 237 . 1 1 39 39 THR H H 1 8.442 . . . . . . . . 39 T H . 27622 1 238 . 1 1 39 39 THR HA H 1 4.302 . . . . . . . . 39 T HA . 27622 1 239 . 1 1 39 39 THR HB H 1 3.392 . . . . . . . . 39 T HB . 27622 1 240 . 1 1 39 39 THR HG21 H 1 1.311 . . . . . . . . 39 T HG2 . 27622 1 241 . 1 1 39 39 THR HG22 H 1 1.311 . . . . . . . . 39 T HG2 . 27622 1 242 . 1 1 39 39 THR HG23 H 1 1.311 . . . . . . . . 39 T HG2 . 27622 1 243 . 1 1 39 39 THR C C 13 174.7 . . . . . . . . 39 T C . 27622 1 244 . 1 1 39 39 THR CA C 13 64.88 . . . . . . . . 39 T CA . 27622 1 245 . 1 1 39 39 THR CB C 13 66.09 . . . . . . . . 39 T CB . 27622 1 246 . 1 1 39 39 THR N N 15 113.3 . . . . . . . . 39 T N . 27622 1 247 . 1 1 40 40 LEU H H 1 8.155 . . . . . . . . 40 L H . 27622 1 248 . 1 1 40 40 LEU C C 13 177.9 . . . . . . . . 40 L C . 27622 1 249 . 1 1 40 40 LEU CA C 13 55.81 . . . . . . . . 40 L CA . 27622 1 250 . 1 1 40 40 LEU CB C 13 39.13 . . . . . . . . 40 L CB . 27622 1 251 . 1 1 40 40 LEU N N 15 121.1 . . . . . . . . 40 L N . 27622 1 252 . 1 1 41 41 GLU H H 1 7.701 . . . . . . . . 41 E H . 27622 1 253 . 1 1 41 41 GLU C C 13 177 . . . . . . . . 41 E C . 27622 1 254 . 1 1 41 41 GLU CA C 13 56 . . . . . . . . 41 E CA . 27622 1 255 . 1 1 41 41 GLU CB C 13 27.38 . . . . . . . . 41 E CB . 27622 1 256 . 1 1 41 41 GLU N N 15 118.8 . . . . . . . . 41 E N . 27622 1 257 . 1 1 42 42 LEU H H 1 8.124 . . . . . . . . 42 L H . 27622 1 258 . 1 1 42 42 LEU C C 13 175.1 . . . . . . . . 42 L C . 27622 1 259 . 1 1 42 42 LEU CA C 13 55.76 . . . . . . . . 42 L CA . 27622 1 260 . 1 1 42 42 LEU CB C 13 34.85 . . . . . . . . 42 L CB . 27622 1 261 . 1 1 42 42 LEU N N 15 123.5 . . . . . . . . 42 L N . 27622 1 262 . 1 1 43 43 GLU H H 1 8.171 . . . . . . . . 43 E H . 27622 1 263 . 1 1 43 43 GLU C C 13 177.2 . . . . . . . . 43 E C . 27622 1 264 . 1 1 43 43 GLU CA C 13 56.6 . . . . . . . . 43 E CA . 27622 1 265 . 1 1 43 43 GLU CB C 13 26.35 . . . . . . . . 43 E CB . 27622 1 266 . 1 1 43 43 GLU N N 15 119.2 . . . . . . . . 43 E N . 27622 1 267 . 1 1 44 44 LYS H H 1 7.729 . . . . . . . . 44 K H . 27622 1 268 . 1 1 44 44 LYS C C 13 176.6 . . . . . . . . 44 K C . 27622 1 269 . 1 1 44 44 LYS CA C 13 57.24 . . . . . . . . 44 K CA . 27622 1 270 . 1 1 44 44 LYS CB C 13 29.56 . . . . . . . . 44 K CB . 27622 1 271 . 1 1 44 44 LYS N N 15 120.5 . . . . . . . . 44 K N . 27622 1 272 . 1 1 45 45 GLU H H 1 7.848 . . . . . . . . 45 E H . 27622 1 273 . 1 1 45 45 GLU C C 13 176.1 . . . . . . . . 45 E C . 27622 1 274 . 1 1 45 45 GLU CA C 13 56.56 . . . . . . . . 45 E CA . 27622 1 275 . 1 1 45 45 GLU CB C 13 25.96 . . . . . . . . 45 E CB . 27622 1 276 . 1 1 45 45 GLU CG C 13 32.78 . . . . . . . . 45 E CG . 27622 1 277 . 1 1 45 45 GLU N N 15 120.2 . . . . . . . . 45 E N . 27622 1 278 . 1 1 46 46 PHE H H 1 8.874 . . . . . . . . 46 F H . 27622 1 279 . 1 1 46 46 PHE HA H 1 4.442 . . . . . . . . 46 F HA . 27622 1 280 . 1 1 46 46 PHE HB2 H 1 3.101 . . . . . . . . 46 F HB2 . 27622 1 281 . 1 1 46 46 PHE C C 13 173 . . . . . . . . 46 F C . 27622 1 282 . 1 1 46 46 PHE CA C 13 57.98 . . . . . . . . 46 F CA . 27622 1 283 . 1 1 46 46 PHE CB C 13 36.57 . . . . . . . . 46 F CB . 27622 1 284 . 1 1 46 46 PHE N N 15 121.1 . . . . . . . . 46 F N . 27622 1 285 . 1 1 47 47 HIS H H 1 7.703 . . . . . . . . 47 H H . 27622 1 286 . 1 1 47 47 HIS C C 13 173.5 . . . . . . . . 47 H C . 27622 1 287 . 1 1 47 47 HIS CA C 13 55.81 . . . . . . . . 47 H CA . 27622 1 288 . 1 1 47 47 HIS CB C 13 25.88 . . . . . . . . 47 H CB . 27622 1 289 . 1 1 47 47 HIS N N 15 113.4 . . . . . . . . 47 H N . 27622 1 290 . 1 1 48 48 PHE H H 1 7.597 . . . . . . . . 48 F H . 27622 1 291 . 1 1 48 48 PHE C C 13 173.5 . . . . . . . . 48 F C . 27622 1 292 . 1 1 48 48 PHE CA C 13 57.01 . . . . . . . . 48 F CA . 27622 1 293 . 1 1 48 48 PHE CB C 13 37.1 . . . . . . . . 48 F CB . 27622 1 294 . 1 1 48 48 PHE N N 15 118.2 . . . . . . . . 48 F N . 27622 1 295 . 1 1 49 49 ASN H H 1 8.376 . . . . . . . . 49 N H . 27622 1 296 . 1 1 49 49 ASN HD21 H 1 7.987 . . . . . . . . 49 N HD21 . 27622 1 297 . 1 1 49 49 ASN HD22 H 1 7.251 . . . . . . . . 49 N HD22 . 27622 1 298 . 1 1 49 49 ASN C C 13 170.3 . . . . . . . . 49 N C . 27622 1 299 . 1 1 49 49 ASN CA C 13 50.43 . . . . . . . . 49 N CA . 27622 1 300 . 1 1 49 49 ASN CB C 13 37.95 . . . . . . . . 49 N CB . 27622 1 301 . 1 1 49 49 ASN N N 15 117 . . . . . . . . 49 N N . 27622 1 302 . 1 1 49 49 ASN ND2 N 15 115.5 . . . . . . . . 49 N ND2 . 27622 1 303 . 1 1 50 50 ARG H H 1 8.092 . . . . . . . . 50 R H . 27622 1 304 . 1 1 50 50 ARG C C 13 171.8 . . . . . . . . 50 R C . 27622 1 305 . 1 1 50 50 ARG CA C 13 54.44 . . . . . . . . 50 R CA . 27622 1 306 . 1 1 50 50 ARG CB C 13 27.66 . . . . . . . . 50 R CB . 27622 1 307 . 1 1 50 50 ARG N N 15 120.7 . . . . . . . . 50 R N . 27622 1 308 . 1 1 51 51 TYR H H 1 7.569 . . . . . . . . 51 Y H . 27622 1 309 . 1 1 51 51 TYR C C 13 172.2 . . . . . . . . 51 Y C . 27622 1 310 . 1 1 51 51 TYR CA C 13 54.21 . . . . . . . . 51 Y CA . 27622 1 311 . 1 1 51 51 TYR CB C 13 38.05 . . . . . . . . 51 Y CB . 27622 1 312 . 1 1 51 51 TYR N N 15 114.2 . . . . . . . . 51 Y N . 27622 1 313 . 1 1 52 52 LEU H H 1 8.294 . . . . . . . . 52 L H . 27622 1 314 . 1 1 52 52 LEU C C 13 175.6 . . . . . . . . 52 L C . 27622 1 315 . 1 1 52 52 LEU CA C 13 50.71 . . . . . . . . 52 L CA . 27622 1 316 . 1 1 52 52 LEU CB C 13 41.56 . . . . . . . . 52 L CB . 27622 1 317 . 1 1 52 52 LEU N N 15 122 . . . . . . . . 52 L N . 27622 1 318 . 1 1 53 53 THR H H 1 7.567 . . . . . . . . 53 T H . 27622 1 319 . 1 1 53 53 THR C C 13 172.4 . . . . . . . . 53 T C . 27622 1 320 . 1 1 53 53 THR CA C 13 57.93 . . . . . . . . 53 T CA . 27622 1 321 . 1 1 53 53 THR CB C 13 68.3 . . . . . . . . 53 T CB . 27622 1 322 . 1 1 53 53 THR N N 15 112.2 . . . . . . . . 53 T N . 27622 1 323 . 1 1 54 54 ARG H H 1 8.811 . . . . . . . . 54 R H . 27622 1 324 . 1 1 54 54 ARG C C 13 175.3 . . . . . . . . 54 R C . 27622 1 325 . 1 1 54 54 ARG CA C 13 57.66 . . . . . . . . 54 R CA . 27622 1 326 . 1 1 54 54 ARG CB C 13 26.59 . . . . . . . . 54 R CB . 27622 1 327 . 1 1 54 54 ARG N N 15 122.7 . . . . . . . . 54 R N . 27622 1 328 . 1 1 55 55 ARG H H 1 8.249 . . . . . . . . 55 R H . 27622 1 329 . 1 1 55 55 ARG C C 13 175.7 . . . . . . . . 55 R C . 27622 1 330 . 1 1 55 55 ARG CA C 13 56.55 . . . . . . . . 55 R CA . 27622 1 331 . 1 1 55 55 ARG CB C 13 27.07 . . . . . . . . 55 R CB . 27622 1 332 . 1 1 55 55 ARG CG C 13 23.89 . . . . . . . . 55 R CG . 27622 1 333 . 1 1 55 55 ARG CD C 13 40.5 . . . . . . . . 55 R CD . 27622 1 334 . 1 1 55 55 ARG N N 15 116 . . . . . . . . 55 R N . 27622 1 335 . 1 1 56 56 ARG H H 1 7.652 . . . . . . . . 56 R H . 27622 1 336 . 1 1 56 56 ARG C C 13 175.1 . . . . . . . . 56 R C . 27622 1 337 . 1 1 56 56 ARG CA C 13 54.62 . . . . . . . . 56 R CA . 27622 1 338 . 1 1 56 56 ARG CB C 13 27.04 . . . . . . . . 56 R CB . 27622 1 339 . 1 1 56 56 ARG N N 15 119.2 . . . . . . . . 56 R N . 27622 1 340 . 1 1 57 57 ARG H H 1 8.416 . . . . . . . . 57 R H . 27622 1 341 . 1 1 57 57 ARG C C 13 175 . . . . . . . . 57 R C . 27622 1 342 . 1 1 57 57 ARG CA C 13 58.09 . . . . . . . . 57 R CA . 27622 1 343 . 1 1 57 57 ARG CB C 13 27.73 . . . . . . . . 57 R CB . 27622 1 344 . 1 1 57 57 ARG N N 15 119.3 . . . . . . . . 57 R N . 27622 1 345 . 1 1 58 58 ILE H H 1 7.893 . . . . . . . . 58 I H . 27622 1 346 . 1 1 58 58 ILE C C 13 175.4 . . . . . . . . 58 I C . 27622 1 347 . 1 1 58 58 ILE CA C 13 62.79 . . . . . . . . 58 I CA . 27622 1 348 . 1 1 58 58 ILE CB C 13 35.5 . . . . . . . . 58 I CB . 27622 1 349 . 1 1 58 58 ILE CG1 C 13 26.54 . . . . . . . . 58 I CG1 . 27622 1 350 . 1 1 58 58 ILE CG2 C 13 14.35 . . . . . . . . 58 I CG2 . 27622 1 351 . 1 1 58 58 ILE CD1 C 13 10.68 . . . . . . . . 58 I CD1 . 27622 1 352 . 1 1 58 58 ILE N N 15 118.1 . . . . . . . . 58 I N . 27622 1 353 . 1 1 59 59 GLU H H 1 7.766 . . . . . . . . 59 E H . 27622 1 354 . 1 1 59 59 GLU C C 13 177.8 . . . . . . . . 59 E C . 27622 1 355 . 1 1 59 59 GLU CA C 13 57.15 . . . . . . . . 59 E CA . 27622 1 356 . 1 1 59 59 GLU CB C 13 27.39 . . . . . . . . 59 E CB . 27622 1 357 . 1 1 59 59 GLU N N 15 120.5 . . . . . . . . 59 E N . 27622 1 358 . 1 1 60 60 ILE H H 1 8.617 . . . . . . . . 60 I H . 27622 1 359 . 1 1 60 60 ILE HD11 H 1 0.696 . . . . . . . . 60 I HD1 . 27622 1 360 . 1 1 60 60 ILE HD12 H 1 0.696 . . . . . . . . 60 I HD1 . 27622 1 361 . 1 1 60 60 ILE HD13 H 1 0.696 . . . . . . . . 60 I HD1 . 27622 1 362 . 1 1 60 60 ILE C C 13 174.6 . . . . . . . . 60 I C . 27622 1 363 . 1 1 60 60 ILE CA C 13 62.18 . . . . . . . . 60 I CA . 27622 1 364 . 1 1 60 60 ILE CB C 13 35.19 . . . . . . . . 60 I CB . 27622 1 365 . 1 1 60 60 ILE CG1 C 13 25.65 . . . . . . . . 60 I CG1 . 27622 1 366 . 1 1 60 60 ILE CG2 C 13 15.23 . . . . . . . . 60 I CG2 . 27622 1 367 . 1 1 60 60 ILE CD1 C 13 11.46 . . . . . . . . 60 I CD1 . 27622 1 368 . 1 1 60 60 ILE N N 15 120.8 . . . . . . . . 60 I N . 27622 1 369 . 1 1 61 61 ALA H H 1 8.306 . . . . . . . . 61 A H . 27622 1 370 . 1 1 61 61 ALA C C 13 177.4 . . . . . . . . 61 A C . 27622 1 371 . 1 1 61 61 ALA CA C 13 53.95 . . . . . . . . 61 A CA . 27622 1 372 . 1 1 61 61 ALA CB C 13 14.67 . . . . . . . . 61 A CB . 27622 1 373 . 1 1 61 61 ALA N N 15 124.1 . . . . . . . . 61 A N . 27622 1 374 . 1 1 62 62 HIS H H 1 7.973 . . . . . . . . 62 H H . 27622 1 375 . 1 1 62 62 HIS C C 13 175.3 . . . . . . . . 62 H C . 27622 1 376 . 1 1 62 62 HIS CA C 13 55.74 . . . . . . . . 62 H CA . 27622 1 377 . 1 1 62 62 HIS CB C 13 26.08 . . . . . . . . 62 H CB . 27622 1 378 . 1 1 62 62 HIS N N 15 113.9 . . . . . . . . 62 H N . 27622 1 379 . 1 1 63 63 ALA H H 1 8.201 . . . . . . . . 63 A H . 27622 1 380 . 1 1 63 63 ALA C C 13 177.2 . . . . . . . . 63 A C . 27622 1 381 . 1 1 63 63 ALA CA C 13 52.44 . . . . . . . . 63 A CA . 27622 1 382 . 1 1 63 63 ALA CB C 13 15.8 . . . . . . . . 63 A CB . 27622 1 383 . 1 1 63 63 ALA N N 15 122 . . . . . . . . 63 A N . 27622 1 384 . 1 1 64 64 LEU H H 1 8.3 . . . . . . . . 64 L H . 27622 1 385 . 1 1 64 64 LEU C C 13 173.8 . . . . . . . . 64 L C . 27622 1 386 . 1 1 64 64 LEU CA C 13 51.64 . . . . . . . . 64 L CA . 27622 1 387 . 1 1 64 64 LEU CB C 13 40.11 . . . . . . . . 64 L CB . 27622 1 388 . 1 1 64 64 LEU N N 15 113.5 . . . . . . . . 64 L N . 27622 1 389 . 1 1 65 65 SER H H 1 7.826 . . . . . . . . 65 S H . 27622 1 390 . 1 1 65 65 SER C C 13 171 . . . . . . . . 65 S C . 27622 1 391 . 1 1 65 65 SER CA C 13 56.4 . . . . . . . . 65 S CA . 27622 1 392 . 1 1 65 65 SER CB C 13 58.72 . . . . . . . . 65 S CB . 27622 1 393 . 1 1 65 65 SER N N 15 114.5 . . . . . . . . 65 S N . 27622 1 394 . 1 1 66 66 LEU H H 1 8.148 . . . . . . . . 66 L H . 27622 1 395 . 1 1 66 66 LEU C C 13 173.6 . . . . . . . . 66 L C . 27622 1 396 . 1 1 66 66 LEU CA C 13 49.8 . . . . . . . . 66 L CA . 27622 1 397 . 1 1 66 66 LEU CB C 13 44.78 . . . . . . . . 66 L CB . 27622 1 398 . 1 1 66 66 LEU N N 15 119.8 . . . . . . . . 66 L N . 27622 1 399 . 1 1 67 67 THR H H 1 8.709 . . . . . . . . 67 T H . 27622 1 400 . 1 1 67 67 THR HG21 H 1 1.329 . . . . . . . . 67 T HG2 . 27622 1 401 . 1 1 67 67 THR HG22 H 1 1.329 . . . . . . . . 67 T HG2 . 27622 1 402 . 1 1 67 67 THR HG23 H 1 1.329 . . . . . . . . 67 T HG2 . 27622 1 403 . 1 1 67 67 THR C C 13 173.6 . . . . . . . . 67 T C . 27622 1 404 . 1 1 67 67 THR CA C 13 57.75 . . . . . . . . 67 T CA . 27622 1 405 . 1 1 67 67 THR CB C 13 68.59 . . . . . . . . 67 T CB . 27622 1 406 . 1 1 67 67 THR N N 15 109.4 . . . . . . . . 67 T N . 27622 1 407 . 1 1 68 68 GLU H H 1 9.091 . . . . . . . . 68 E H . 27622 1 408 . 1 1 68 68 GLU HA H 1 3.684 . . . . . . . . 68 E HA . 27622 1 409 . 1 1 68 68 GLU HB2 H 1 2.026 . . . . . . . . 68 E HB2 . 27622 1 410 . 1 1 68 68 GLU C C 13 175.9 . . . . . . . . 68 E C . 27622 1 411 . 1 1 68 68 GLU CA C 13 58.55 . . . . . . . . 68 E CA . 27622 1 412 . 1 1 68 68 GLU CB C 13 27.23 . . . . . . . . 68 E CB . 27622 1 413 . 1 1 68 68 GLU N N 15 120.4 . . . . . . . . 68 E N . 27622 1 414 . 1 1 69 69 ARG C C 13 175.3 . . . . . . . . 69 R C . 27622 1 415 . 1 1 69 69 ARG CA C 13 57.01 . . . . . . . . 69 R CA . 27622 1 416 . 1 1 69 69 ARG CB C 13 27.24 . . . . . . . . 69 R CB . 27622 1 417 . 1 1 70 70 GLN H H 1 7.929 . . . . . . . . 70 Q H . 27622 1 418 . 1 1 70 70 GLN C C 13 175.9 . . . . . . . . 70 Q C . 27622 1 419 . 1 1 70 70 GLN CA C 13 56.86 . . . . . . . . 70 Q CA . 27622 1 420 . 1 1 70 70 GLN CB C 13 27.55 . . . . . . . . 70 Q CB . 27622 1 421 . 1 1 70 70 GLN N N 15 117.3 . . . . . . . . 70 Q N . 27622 1 422 . 1 1 71 71 ILE H H 1 7.993 . . . . . . . . 71 I H . 27622 1 423 . 1 1 71 71 ILE C C 13 174.1 . . . . . . . . 71 I C . 27622 1 424 . 1 1 71 71 ILE CA C 13 59.96 . . . . . . . . 71 I CA . 27622 1 425 . 1 1 71 71 ILE CB C 13 32.37 . . . . . . . . 71 I CB . 27622 1 426 . 1 1 71 71 ILE CG1 C 13 25.23 . . . . . . . . 71 I CG1 . 27622 1 427 . 1 1 71 71 ILE CG2 C 13 16.2 . . . . . . . . 71 I CG2 . 27622 1 428 . 1 1 71 71 ILE CD1 C 13 10.2 . . . . . . . . 71 I CD1 . 27622 1 429 . 1 1 71 71 ILE N N 15 120.7 . . . . . . . . 71 I N . 27622 1 430 . 1 1 72 72 LYS H H 1 8.534 . . . . . . . . 72 K H . 27622 1 431 . 1 1 72 72 LYS C C 13 177.6 . . . . . . . . 72 K C . 27622 1 432 . 1 1 72 72 LYS CA C 13 57.71 . . . . . . . . 72 K CA . 27622 1 433 . 1 1 72 72 LYS CB C 13 30.44 . . . . . . . . 72 K CB . 27622 1 434 . 1 1 72 72 LYS N N 15 121.4 . . . . . . . . 72 K N . 27622 1 435 . 1 1 73 73 ILE H H 1 8.525 . . . . . . . . 73 I H . 27622 1 436 . 1 1 73 73 ILE C C 13 174.9 . . . . . . . . 73 I C . 27622 1 437 . 1 1 73 73 ILE CA C 13 61.79 . . . . . . . . 73 I CA . 27622 1 438 . 1 1 73 73 ILE CB C 13 35.5 . . . . . . . . 73 I CB . 27622 1 439 . 1 1 73 73 ILE CG1 C 13 26.24 . . . . . . . . 73 I CG1 . 27622 1 440 . 1 1 73 73 ILE CG2 C 13 14.48 . . . . . . . . 73 I CG2 . 27622 1 441 . 1 1 73 73 ILE CD1 C 13 10.16 . . . . . . . . 73 I CD1 . 27622 1 442 . 1 1 73 73 ILE N N 15 119.4 . . . . . . . . 73 I N . 27622 1 443 . 1 1 74 74 TRP H H 1 8.103 . . . . . . . . 74 W H . 27622 1 444 . 1 1 74 74 TRP C C 13 177.6 . . . . . . . . 74 W C . 27622 1 445 . 1 1 74 74 TRP CA C 13 60.8 . . . . . . . . 74 W CA . 27622 1 446 . 1 1 74 74 TRP CB C 13 26.49 . . . . . . . . 74 W CB . 27622 1 447 . 1 1 74 74 TRP N N 15 122.1 . . . . . . . . 74 W N . 27622 1 448 . 1 1 75 75 PHE H H 1 9.022 . . . . . . . . 75 F H . 27622 1 449 . 1 1 75 75 PHE HA H 1 3.83 . . . . . . . . 75 F HA . 27622 1 450 . 1 1 75 75 PHE HB2 H 1 3.538 . . . . . . . . 75 F HB2 . 27622 1 451 . 1 1 75 75 PHE HB3 H 1 3.254 . . . . . . . . 75 F HB3 . 27622 1 452 . 1 1 75 75 PHE C C 13 175.3 . . . . . . . . 75 F C . 27622 1 453 . 1 1 75 75 PHE CA C 13 61.17 . . . . . . . . 75 F CA . 27622 1 454 . 1 1 75 75 PHE CB C 13 36.91 . . . . . . . . 75 F CB . 27622 1 455 . 1 1 75 75 PHE N N 15 119 . . . . . . . . 75 F N . 27622 1 456 . 1 1 76 76 GLN H H 1 8.259 . . . . . . . . 76 Q H . 27622 1 457 . 1 1 76 76 GLN HE21 H 1 7.524 . . . . . . . . 76 Q HE21 . 27622 1 458 . 1 1 76 76 GLN HE22 H 1 6.867 . . . . . . . . 76 Q HE22 . 27622 1 459 . 1 1 76 76 GLN C C 13 176.5 . . . . . . . . 76 Q C . 27622 1 460 . 1 1 76 76 GLN CA C 13 57.1 . . . . . . . . 76 Q CA . 27622 1 461 . 1 1 76 76 GLN CB C 13 25.71 . . . . . . . . 76 Q CB . 27622 1 462 . 1 1 76 76 GLN CG C 13 31.05 . . . . . . . . 76 Q CG . 27622 1 463 . 1 1 76 76 GLN N N 15 119.5 . . . . . . . . 76 Q N . 27622 1 464 . 1 1 76 76 GLN NE2 N 15 111.1 . . . . . . . . 76 Q NE2 . 27622 1 465 . 1 1 77 77 ASN H H 1 8.282 . . . . . . . . 77 N H . 27622 1 466 . 1 1 77 77 ASN HA H 1 4.36 . . . . . . . . 77 N HA . 27622 1 467 . 1 1 77 77 ASN HB2 H 1 2.64 . . . . . . . . 77 N HB2 . 27622 1 468 . 1 1 77 77 ASN HB3 H 1 2.449 . . . . . . . . 77 N HB3 . 27622 1 469 . 1 1 77 77 ASN C C 13 175.2 . . . . . . . . 77 N C . 27622 1 470 . 1 1 77 77 ASN CA C 13 53.09 . . . . . . . . 77 N CA . 27622 1 471 . 1 1 77 77 ASN CB C 13 35.06 . . . . . . . . 77 N CB . 27622 1 472 . 1 1 77 77 ASN N N 15 118.7 . . . . . . . . 77 N N . 27622 1 473 . 1 1 78 78 ARG H H 1 8.362 . . . . . . . . 78 R H . 27622 1 474 . 1 1 78 78 ARG C C 13 177.1 . . . . . . . . 78 R C . 27622 1 475 . 1 1 78 78 ARG CA C 13 53.81 . . . . . . . . 78 R CA . 27622 1 476 . 1 1 78 78 ARG CB C 13 25.62 . . . . . . . . 78 R CB . 27622 1 477 . 1 1 78 78 ARG N N 15 123.8 . . . . . . . . 78 R N . 27622 1 478 . 1 1 79 79 ARG H H 1 8.388 . . . . . . . . 79 R H . 27622 1 479 . 1 1 79 79 ARG C C 13 176.2 . . . . . . . . 79 R C . 27622 1 480 . 1 1 79 79 ARG CA C 13 58.34 . . . . . . . . 79 R CA . 27622 1 481 . 1 1 79 79 ARG CB C 13 28.77 . . . . . . . . 79 R CB . 27622 1 482 . 1 1 79 79 ARG N N 15 119.5 . . . . . . . . 79 R N . 27622 1 483 . 1 1 80 80 MET H H 1 7.563 . . . . . . . . 80 M H . 27622 1 484 . 1 1 80 80 MET HA H 1 4.312 . . . . . . . . 80 M HA . 27622 1 485 . 1 1 80 80 MET HB2 H 1 2.246 . . . . . . . . 80 M HB2 . 27622 1 486 . 1 1 80 80 MET HG2 H 1 2.716 . . . . . . . . 80 M HG2 . 27622 1 487 . 1 1 80 80 MET C C 13 175.7 . . . . . . . . 80 M C . 27622 1 488 . 1 1 80 80 MET CA C 13 56.04 . . . . . . . . 80 M CA . 27622 1 489 . 1 1 80 80 MET CB C 13 29.07 . . . . . . . . 80 M CB . 27622 1 490 . 1 1 80 80 MET N N 15 119.6 . . . . . . . . 80 M N . 27622 1 491 . 1 1 81 81 LYS H H 1 7.522 . . . . . . . . 81 K H . 27622 1 492 . 1 1 81 81 LYS C C 13 175.2 . . . . . . . . 81 K C . 27622 1 493 . 1 1 81 81 LYS CA C 13 56.61 . . . . . . . . 81 K CA . 27622 1 494 . 1 1 81 81 LYS CB C 13 29.7 . . . . . . . . 81 K CB . 27622 1 495 . 1 1 81 81 LYS N N 15 120.7 . . . . . . . . 81 K N . 27622 1 496 . 1 1 82 82 TRP H H 1 8.243 . . . . . . . . 82 W H . 27622 1 497 . 1 1 82 82 TRP C C 13 175.7 . . . . . . . . 82 W C . 27622 1 498 . 1 1 82 82 TRP CA C 13 57.88 . . . . . . . . 82 W CA . 27622 1 499 . 1 1 82 82 TRP CB C 13 26.8 . . . . . . . . 82 W CB . 27622 1 500 . 1 1 82 82 TRP N N 15 120.1 . . . . . . . . 82 W N . 27622 1 501 . 1 1 83 83 LYS H H 1 8.344 . . . . . . . . 83 K H . 27622 1 502 . 1 1 83 83 LYS C C 13 174.9 . . . . . . . . 83 K C . 27622 1 503 . 1 1 83 83 LYS CA C 13 56.28 . . . . . . . . 83 K CA . 27622 1 504 . 1 1 83 83 LYS CB C 13 29.86 . . . . . . . . 83 K CB . 27622 1 505 . 1 1 83 83 LYS N N 15 119.6 . . . . . . . . 83 K N . 27622 1 506 . 1 1 84 84 LYS H H 1 7.565 . . . . . . . . 84 K H . 27622 1 507 . 1 1 84 84 LYS C C 13 175 . . . . . . . . 84 K C . 27622 1 508 . 1 1 84 84 LYS CA C 13 55.63 . . . . . . . . 84 K CA . 27622 1 509 . 1 1 84 84 LYS CB C 13 30.53 . . . . . . . . 84 K CB . 27622 1 510 . 1 1 84 84 LYS N N 15 117 . . . . . . . . 84 K N . 27622 1 511 . 1 1 85 85 GLU H H 1 8.123 . . . . . . . . 85 E H . 27622 1 512 . 1 1 85 85 GLU C C 13 173.5 . . . . . . . . 85 E C . 27622 1 513 . 1 1 85 85 GLU CA C 13 53.95 . . . . . . . . 85 E CA . 27622 1 514 . 1 1 85 85 GLU CB C 13 28.11 . . . . . . . . 85 E CB . 27622 1 515 . 1 1 85 85 GLU N N 15 116 . . . . . . . . 85 E N . 27622 1 516 . 1 1 86 86 HIS H H 1 7.968 . . . . . . . . 86 H H . 27622 1 517 . 1 1 86 86 HIS C C 13 170.3 . . . . . . . . 86 H C . 27622 1 518 . 1 1 86 86 HIS CA C 13 53.02 . . . . . . . . 86 H CA . 27622 1 519 . 1 1 86 86 HIS CB C 13 24.48 . . . . . . . . 86 H CB . 27622 1 520 . 1 1 86 86 HIS N N 15 117.1 . . . . . . . . 86 H N . 27622 1 521 . 1 1 87 87 LYS H H 1 7.37 . . . . . . . . 87 K H . 27622 1 522 . 1 1 87 87 LYS C C 13 178.5 . . . . . . . . 87 K C . 27622 1 523 . 1 1 87 87 LYS CA C 13 54.97 . . . . . . . . 87 K CA . 27622 1 524 . 1 1 87 87 LYS CB C 13 31.47 . . . . . . . . 87 K CB . 27622 1 525 . 1 1 87 87 LYS N N 15 123.7 . . . . . . . . 87 K N . 27622 1 stop_ save_