data_27457 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27457 _Entry.Title ; 13C, 15N solid-state NMR assignments of human histone H4 in nucleosome core particle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-19 _Entry.Accession_date 2018-04-19 _Entry.Last_release_date 2018-04-20 _Entry.Original_release_date 2018-04-20 _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 SOLID-STATE _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 Xiangyan Shi . . . . 27457 2 Chinmayi Prasanna . . . . 27457 3 Konstantin Pervushin . . . . 27457 4 Lars Nordenskiold . . . . 27457 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Nordenskiold group; NTU' . 27457 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27457 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 294 27457 '15N chemical shifts' 78 27457 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 . . 2018-07-30 . original BMRB . 27457 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27457 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29905032 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics in the Nucleosome Revealed by Solid-State NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 57 _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 9734 _Citation.Page_last 9738 _Citation.Year 2018 _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 Xiangyan Shi . . . . 27457 1 2 Chinmayi Prasanna . . . . 27457 1 3 Toshio Nagashima . . . . 27457 1 4 Toshio Yamazaki . . . . 27457 1 5 Konstantin Pervushin . . . . 27457 1 6 Lars Nordenskiold . . . . 27457 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID dynamics 27457 1 'nucleosome array' 27457 1 'nucleosome core particle' 27457 1 'solid-state NMR' 27457 1 structure 27457 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27457 _Assembly.ID 1 _Assembly.Name 'nucleosome core particle' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 ; The system contains: hH2A-nucleosome: human histone H2A; hH2B-nucleosome: human histone H2B; hH3-nucleosome: human histone H3; 601 Widom DNA: 145 bp 601 Widom high affinity positioning DNA. ; _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 hH4 1 $hH4-nucleosome A . yes native no no . . . 27457 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hH4-nucleosome _Entity.Sf_category entity _Entity.Sf_framecode hH4-nucleosome _Entity.Entry_ID 27457 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hH4-nucleosome _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 ; SGRGKGGKGLGKGGAKRHRK VLRDNIQGITKPAIRRLARR GGVKRISGLIYEETRGVLKV FLENVIRDAVTYTEHAKRKT VTAMDVVYALKRQGRTLYGF GG ; _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 102 _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 'human histone H4, uniformly 13C, 15N labeled' _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 . SER . 27457 1 2 . GLY . 27457 1 3 . ARG . 27457 1 4 . GLY . 27457 1 5 . LYS . 27457 1 6 . GLY . 27457 1 7 . GLY . 27457 1 8 . LYS . 27457 1 9 . GLY . 27457 1 10 . LEU . 27457 1 11 . GLY . 27457 1 12 . LYS . 27457 1 13 . GLY . 27457 1 14 . GLY . 27457 1 15 . ALA . 27457 1 16 . LYS . 27457 1 17 . ARG . 27457 1 18 . HIS . 27457 1 19 . ARG . 27457 1 20 . LYS . 27457 1 21 . VAL . 27457 1 22 . LEU . 27457 1 23 . ARG . 27457 1 24 . ASP . 27457 1 25 . ASN . 27457 1 26 . ILE . 27457 1 27 . GLN . 27457 1 28 . GLY . 27457 1 29 . ILE . 27457 1 30 . THR . 27457 1 31 . LYS . 27457 1 32 . PRO . 27457 1 33 . ALA . 27457 1 34 . ILE . 27457 1 35 . ARG . 27457 1 36 . ARG . 27457 1 37 . LEU . 27457 1 38 . ALA . 27457 1 39 . ARG . 27457 1 40 . ARG . 27457 1 41 . GLY . 27457 1 42 . GLY . 27457 1 43 . VAL . 27457 1 44 . LYS . 27457 1 45 . ARG . 27457 1 46 . ILE . 27457 1 47 . SER . 27457 1 48 . GLY . 27457 1 49 . LEU . 27457 1 50 . ILE . 27457 1 51 . TYR . 27457 1 52 . GLU . 27457 1 53 . GLU . 27457 1 54 . THR . 27457 1 55 . ARG . 27457 1 56 . GLY . 27457 1 57 . VAL . 27457 1 58 . LEU . 27457 1 59 . LYS . 27457 1 60 . VAL . 27457 1 61 . PHE . 27457 1 62 . LEU . 27457 1 63 . GLU . 27457 1 64 . ASN . 27457 1 65 . VAL . 27457 1 66 . ILE . 27457 1 67 . ARG . 27457 1 68 . ASP . 27457 1 69 . ALA . 27457 1 70 . VAL . 27457 1 71 . THR . 27457 1 72 . TYR . 27457 1 73 . THR . 27457 1 74 . GLU . 27457 1 75 . HIS . 27457 1 76 . ALA . 27457 1 77 . LYS . 27457 1 78 . ARG . 27457 1 79 . LYS . 27457 1 80 . THR . 27457 1 81 . VAL . 27457 1 82 . THR . 27457 1 83 . ALA . 27457 1 84 . MET . 27457 1 85 . ASP . 27457 1 86 . VAL . 27457 1 87 . VAL . 27457 1 88 . TYR . 27457 1 89 . ALA . 27457 1 90 . LEU . 27457 1 91 . LYS . 27457 1 92 . ARG . 27457 1 93 . GLN . 27457 1 94 . GLY . 27457 1 95 . ARG . 27457 1 96 . THR . 27457 1 97 . LEU . 27457 1 98 . TYR . 27457 1 99 . GLY . 27457 1 100 . PHE . 27457 1 101 . GLY . 27457 1 102 . GLY . 27457 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 . SER 1 1 27457 1 . GLY 2 2 27457 1 . ARG 3 3 27457 1 . GLY 4 4 27457 1 . LYS 5 5 27457 1 . GLY 6 6 27457 1 . GLY 7 7 27457 1 . LYS 8 8 27457 1 . GLY 9 9 27457 1 . LEU 10 10 27457 1 . GLY 11 11 27457 1 . LYS 12 12 27457 1 . GLY 13 13 27457 1 . GLY 14 14 27457 1 . ALA 15 15 27457 1 . LYS 16 16 27457 1 . ARG 17 17 27457 1 . HIS 18 18 27457 1 . ARG 19 19 27457 1 . LYS 20 20 27457 1 . VAL 21 21 27457 1 . LEU 22 22 27457 1 . ARG 23 23 27457 1 . ASP 24 24 27457 1 . ASN 25 25 27457 1 . ILE 26 26 27457 1 . GLN 27 27 27457 1 . GLY 28 28 27457 1 . ILE 29 29 27457 1 . THR 30 30 27457 1 . LYS 31 31 27457 1 . PRO 32 32 27457 1 . ALA 33 33 27457 1 . ILE 34 34 27457 1 . ARG 35 35 27457 1 . ARG 36 36 27457 1 . LEU 37 37 27457 1 . ALA 38 38 27457 1 . ARG 39 39 27457 1 . ARG 40 40 27457 1 . GLY 41 41 27457 1 . GLY 42 42 27457 1 . VAL 43 43 27457 1 . LYS 44 44 27457 1 . ARG 45 45 27457 1 . ILE 46 46 27457 1 . SER 47 47 27457 1 . GLY 48 48 27457 1 . LEU 49 49 27457 1 . ILE 50 50 27457 1 . TYR 51 51 27457 1 . GLU 52 52 27457 1 . GLU 53 53 27457 1 . THR 54 54 27457 1 . ARG 55 55 27457 1 . GLY 56 56 27457 1 . VAL 57 57 27457 1 . LEU 58 58 27457 1 . LYS 59 59 27457 1 . VAL 60 60 27457 1 . PHE 61 61 27457 1 . LEU 62 62 27457 1 . GLU 63 63 27457 1 . ASN 64 64 27457 1 . VAL 65 65 27457 1 . ILE 66 66 27457 1 . ARG 67 67 27457 1 . ASP 68 68 27457 1 . ALA 69 69 27457 1 . VAL 70 70 27457 1 . THR 71 71 27457 1 . TYR 72 72 27457 1 . THR 73 73 27457 1 . GLU 74 74 27457 1 . HIS 75 75 27457 1 . ALA 76 76 27457 1 . LYS 77 77 27457 1 . ARG 78 78 27457 1 . LYS 79 79 27457 1 . THR 80 80 27457 1 . VAL 81 81 27457 1 . THR 82 82 27457 1 . ALA 83 83 27457 1 . MET 84 84 27457 1 . ASP 85 85 27457 1 . VAL 86 86 27457 1 . VAL 87 87 27457 1 . TYR 88 88 27457 1 . ALA 89 89 27457 1 . LEU 90 90 27457 1 . LYS 91 91 27457 1 . ARG 92 92 27457 1 . GLN 93 93 27457 1 . GLY 94 94 27457 1 . ARG 95 95 27457 1 . THR 96 96 27457 1 . LEU 97 97 27457 1 . TYR 98 98 27457 1 . GLY 99 99 27457 1 . PHE 100 100 27457 1 . GLY 101 101 27457 1 . GLY 102 102 27457 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 27457 _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 $hH4-nucleosome . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27457 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 27457 _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 $hH4-nucleosome . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL 21 (DE3) pLys S' . . . . . pET-3a . . . 27457 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27457 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 hH4-nucleosome '[U-100% 13C; U-100% 15N]' . . 1 $hH4-nucleosome . . 2.8 . . mg . . . . 27457 1 2 hH2A-nucleosome 'natural abundance' . . . . . . 3.2 . . mg . . . . 27457 1 3 hH2B-nucleosome 'natural abundance' . . . . . . 3.2 . . mg . . . . 27457 1 4 hH3-nucleosome 'natural abundance' . . . . . . 3.5 . . mg . . . . 27457 1 5 '601 Widom DNA' 'natural abundance' . . . . . . 10.3 . . mg . . . . 27457 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 27457 _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' 20 . mM 27457 1 pH 7.5 . pH 27457 1 pressure 1 . atm 27457 1 temperature 285 . K 27457 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27457 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version 3.116 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27457 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27457 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27457 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pl6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27457 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27457 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27457 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27457 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27457 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 27457 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27457 _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 . 800 . . . 27457 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 27457 _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 CC DARR with 20 ms mixing time' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 1 2 '2D CC DARR with 100 ms mixing time' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 1 3 '2D NCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 1 4 '2D NCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 1 5 '3D NCACX with 100 ms CC DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 1 6 '3D NCOCX with 100 ms CC DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 1 7 '3D CANCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27457 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 27457 _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 adamantane '13C downfield signal' . . . . ppm 40.48 external direct 1 . . . . . 27457 1 N 15 adamantane '13C downfield signal' . . . . ppm 40.48 external indirect 0.4029799459 . . . . . 27457 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 27457 _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 CC DARR with 20 ms mixing time' . . . 27457 1 2 '2D CC DARR with 100 ms mixing time' . . . 27457 1 3 '2D NCA' . . . 27457 1 4 '2D NCO' . . . 27457 1 5 '3D NCACX with 100 ms CC DARR' . . . 27457 1 6 '3D NCOCX with 100 ms CC DARR' . . . 27457 1 7 '3D CANCO' . . . 27457 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 25 25 ASN C C 13 179.271 0.000 . 1 . . . . . 25 N C . 27457 1 2 . 1 1 26 26 ILE CA C 13 61.917 0.029 . 1 . . . . . 26 I CA . 27457 1 3 . 1 1 26 26 ILE CB C 13 37.874 0.032 . 1 . . . . . 26 I CB . 27457 1 4 . 1 1 26 26 ILE CG1 C 13 29.873 0.013 . 1 . . . . . 26 I CG1 . 27457 1 5 . 1 1 26 26 ILE CG2 C 13 19.339 0.006 . 1 . . . . . 26 I CG2 . 27457 1 6 . 1 1 26 26 ILE CD1 C 13 14.930 0.005 . 1 . . . . . 26 I CD1 . 27457 1 7 . 1 1 26 26 ILE N N 15 124.573 0.059 . 1 . . . . . 26 I N . 27457 1 8 . 1 1 27 27 GLN C C 13 175.713 0.058 . 1 . . . . . 27 Q C . 27457 1 9 . 1 1 27 27 GLN CA C 13 53.405 0.108 . 1 . . . . . 27 Q CA . 27457 1 10 . 1 1 27 27 GLN CB C 13 28.184 0.006 . 1 . . . . . 27 Q CB . 27457 1 11 . 1 1 27 27 GLN N N 15 127.405 0.073 . 1 . . . . . 27 Q N . 27457 1 12 . 1 1 28 28 GLY C C 13 174.175 0.154 . 1 . . . . . 28 G C . 27457 1 13 . 1 1 28 28 GLY CA C 13 45.593 0.102 . 1 . . . . . 28 G CA . 27457 1 14 . 1 1 28 28 GLY N N 15 105.468 0.138 . 1 . . . . . 28 G N . 27457 1 15 . 1 1 29 29 ILE C C 13 175.021 0.079 . 1 . . . . . 29 I C . 27457 1 16 . 1 1 29 29 ILE CA C 13 58.959 0.100 . 1 . . . . . 29 I CA . 27457 1 17 . 1 1 29 29 ILE CB C 13 32.340 0.057 . 1 . . . . . 29 I CB . 27457 1 18 . 1 1 29 29 ILE CG1 C 13 26.753 0.044 . 1 . . . . . 29 I CG1 . 27457 1 19 . 1 1 29 29 ILE CG2 C 13 16.553 0.027 . 1 . . . . . 29 I CG2 . 27457 1 20 . 1 1 29 29 ILE CD1 C 13 9.722 0.025 . 1 . . . . . 29 I CD1 . 27457 1 21 . 1 1 29 29 ILE N N 15 122.254 0.092 . 1 . . . . . 29 I N . 27457 1 22 . 1 1 30 30 THR C C 13 174.077 0.095 . 1 . . . . . 30 T C . 27457 1 23 . 1 1 30 30 THR CA C 13 62.246 0.050 . 1 . . . . . 30 T CA . 27457 1 24 . 1 1 30 30 THR CB C 13 71.298 0.054 . 1 . . . . . 30 T CB . 27457 1 25 . 1 1 30 30 THR CG2 C 13 22.286 0.016 . 1 . . . . . 30 T CG2 . 27457 1 26 . 1 1 30 30 THR N N 15 114.837 0.082 . 1 . . . . . 30 T N . 27457 1 27 . 1 1 31 31 LYS C C 13 175.285 0.075 . 1 . . . . . 31 K C . 27457 1 28 . 1 1 31 31 LYS CA C 13 61.264 0.104 . 1 . . . . . 31 K CA . 27457 1 29 . 1 1 31 31 LYS CB C 13 32.014 0.014 . 1 . . . . . 31 K CB . 27457 1 30 . 1 1 31 31 LYS CG C 13 25.925 0.000 . 1 . . . . . 31 K CG . 27457 1 31 . 1 1 31 31 LYS CE C 13 44.411 0.060 . 1 . . . . . 31 K CE . 27457 1 32 . 1 1 31 31 LYS N N 15 119.676 0.172 . 1 . . . . . 31 K N . 27457 1 33 . 1 1 32 32 PRO C C 13 178.784 0.123 . 1 . . . . . 32 P C . 27457 1 34 . 1 1 32 32 PRO CA C 13 65.734 0.063 . 1 . . . . . 32 P CA . 27457 1 35 . 1 1 32 32 PRO CB C 13 31.125 0.039 . 1 . . . . . 32 P CB . 27457 1 36 . 1 1 32 32 PRO CG C 13 29.115 0.029 . 1 . . . . . 32 P CG . 27457 1 37 . 1 1 32 32 PRO CD C 13 49.647 0.067 . 1 . . . . . 32 P CD . 27457 1 38 . 1 1 32 32 PRO N N 15 134.142 0.081 . 1 . . . . . 32 P N . 27457 1 39 . 1 1 33 33 ALA C C 13 178.872 0.047 . 1 . . . . . 33 A C . 27457 1 40 . 1 1 33 33 ALA CA C 13 55.660 0.090 . 1 . . . . . 33 A CA . 27457 1 41 . 1 1 33 33 ALA CB C 13 19.380 0.046 . 1 . . . . . 33 A CB . 27457 1 42 . 1 1 33 33 ALA N N 15 120.589 0.209 . 1 . . . . . 33 A N . 27457 1 43 . 1 1 34 34 ILE C C 13 177.724 0.123 . 1 . . . . . 34 I C . 27457 1 44 . 1 1 34 34 ILE CA C 13 65.924 0.082 . 1 . . . . . 34 I CA . 27457 1 45 . 1 1 34 34 ILE CB C 13 37.921 0.017 . 1 . . . . . 34 I CB . 27457 1 46 . 1 1 34 34 ILE CG1 C 13 30.701 0.003 . 1 . . . . . 34 I CG1 . 27457 1 47 . 1 1 34 34 ILE CG2 C 13 18.419 0.034 . 1 . . . . . 34 I CG2 . 27457 1 48 . 1 1 34 34 ILE CD1 C 13 14.560 0.063 . 1 . . . . . 34 I CD1 . 27457 1 49 . 1 1 34 34 ILE N N 15 117.220 0.063 . 1 . . . . . 34 I N . 27457 1 50 . 1 1 35 35 ARG C C 13 177.678 0.147 . 1 . . . . . 35 R C . 27457 1 51 . 1 1 35 35 ARG CA C 13 61.156 0.000 . 1 . . . . . 35 R CA . 27457 1 52 . 1 1 35 35 ARG CB C 13 30.532 0.016 . 1 . . . . . 35 R CB . 27457 1 53 . 1 1 35 35 ARG CG C 13 29.005 0.000 . 1 . . . . . 35 R CG . 27457 1 54 . 1 1 35 35 ARG N N 15 118.487 0.025 . 1 . . . . . 35 R N . 27457 1 55 . 1 1 36 36 ARG C C 13 177.719 0.055 . 1 . . . . . 36 R C . 27457 1 56 . 1 1 36 36 ARG CA C 13 61.129 0.023 . 1 . . . . . 36 R CA . 27457 1 57 . 1 1 36 36 ARG CB C 13 32.014 0.000 . 1 . . . . . 36 R CB . 27457 1 58 . 1 1 36 36 ARG N N 15 117.016 0.217 . 1 . . . . . 36 R N . 27457 1 59 . 1 1 37 37 LEU C C 13 178.323 0.016 . 1 . . . . . 37 L C . 27457 1 60 . 1 1 37 37 LEU CA C 13 60.305 0.103 . 1 . . . . . 37 L CA . 27457 1 61 . 1 1 37 37 LEU CG C 13 30.628 0.000 . 1 . . . . . 37 L CG . 27457 1 62 . 1 1 37 37 LEU CD1 C 13 29.144 0.000 . 2 . . . . . 37 L CD1 . 27457 1 63 . 1 1 37 37 LEU N N 15 118.518 0.165 . 1 . . . . . 37 L N . 27457 1 64 . 1 1 38 38 ALA C C 13 179.927 0.081 . 1 . . . . . 38 A C . 27457 1 65 . 1 1 38 38 ALA CA C 13 55.241 0.072 . 1 . . . . . 38 A CA . 27457 1 66 . 1 1 38 38 ALA CB C 13 14.973 0.030 . 1 . . . . . 38 A CB . 27457 1 67 . 1 1 38 38 ALA N N 15 121.141 0.022 . 1 . . . . . 38 A N . 27457 1 68 . 1 1 39 39 ARG C C 13 180.943 0.091 . 1 . . . . . 39 R C . 27457 1 69 . 1 1 39 39 ARG CA C 13 57.444 0.087 . 1 . . . . . 39 R CA . 27457 1 70 . 1 1 39 39 ARG CB C 13 29.729 0.165 . 1 . . . . . 39 R CB . 27457 1 71 . 1 1 39 39 ARG CG C 13 27.292 0.076 . 1 . . . . . 39 R CG . 27457 1 72 . 1 1 39 39 ARG CD C 13 42.800 0.045 . 1 . . . . . 39 R CD . 27457 1 73 . 1 1 39 39 ARG CZ C 13 159.241 0.012 . 1 . . . . . 39 R CZ . 27457 1 74 . 1 1 39 39 ARG N N 15 118.325 0.190 . 1 . . . . . 39 R N . 27457 1 75 . 1 1 40 40 ARG C C 13 178.119 0.083 . 1 . . . . . 40 R C . 27457 1 76 . 1 1 40 40 ARG CA C 13 60.355 0.097 . 1 . . . . . 40 R CA . 27457 1 77 . 1 1 40 40 ARG CB C 13 29.276 0.064 . 1 . . . . . 40 R CB . 27457 1 78 . 1 1 40 40 ARG CD C 13 43.475 0.083 . 1 . . . . . 40 R CD . 27457 1 79 . 1 1 40 40 ARG CZ C 13 159.939 0.107 . 1 . . . . . 40 R CZ . 27457 1 80 . 1 1 40 40 ARG N N 15 121.238 0.181 . 1 . . . . . 40 R N . 27457 1 81 . 1 1 40 40 ARG NE N 15 75.762 0.011 . 1 . . . . . 40 R NE . 27457 1 82 . 1 1 41 41 GLY C C 13 172.537 0.070 . 1 . . . . . 41 G C . 27457 1 83 . 1 1 41 41 GLY CA C 13 46.107 0.050 . 1 . . . . . 41 G CA . 27457 1 84 . 1 1 41 41 GLY N N 15 107.152 0.146 . 1 . . . . . 41 G N . 27457 1 85 . 1 1 42 42 GLY C C 13 173.388 0.082 . 1 . . . . . 42 G C . 27457 1 86 . 1 1 42 42 GLY CA C 13 45.066 0.056 . 1 . . . . . 42 G CA . 27457 1 87 . 1 1 42 42 GLY N N 15 106.589 0.137 . 1 . . . . . 42 G N . 27457 1 88 . 1 1 43 43 VAL C C 13 175.113 0.095 . 1 . . . . . 43 V C . 27457 1 89 . 1 1 43 43 VAL CA C 13 62.825 0.101 . 1 . . . . . 43 V CA . 27457 1 90 . 1 1 43 43 VAL CB C 13 32.278 0.016 . 1 . . . . . 43 V CB . 27457 1 91 . 1 1 43 43 VAL CG1 C 13 23.317 0.067 . 2 . . . . . 43 V CG1 . 27457 1 92 . 1 1 43 43 VAL CG2 C 13 21.495 0.065 . 2 . . . . . 43 V CG2 . 27457 1 93 . 1 1 43 43 VAL N N 15 119.899 0.144 . 1 . . . . . 43 V N . 27457 1 94 . 1 1 44 44 LYS C C 13 175.015 0.074 . 1 . . . . . 44 K C . 27457 1 95 . 1 1 44 44 LYS CA C 13 57.248 0.084 . 1 . . . . . 44 K CA . 27457 1 96 . 1 1 44 44 LYS CB C 13 28.886 0.039 . 1 . . . . . 44 K CB . 27457 1 97 . 1 1 44 44 LYS N N 15 128.043 0.167 . 1 . . . . . 44 K N . 27457 1 98 . 1 1 45 45 ARG C C 13 173.968 0.081 . 1 . . . . . 45 R C . 27457 1 99 . 1 1 45 45 ARG CA C 13 56.255 0.126 . 1 . . . . . 45 R CA . 27457 1 100 . 1 1 45 45 ARG CB C 13 33.957 0.034 . 1 . . . . . 45 R CB . 27457 1 101 . 1 1 45 45 ARG CG C 13 29.390 0.110 . 1 . . . . . 45 R CG . 27457 1 102 . 1 1 45 45 ARG N N 15 122.497 0.227 . 1 . . . . . 45 R N . 27457 1 103 . 1 1 46 46 ILE C C 13 175.180 0.071 . 1 . . . . . 46 I C . 27457 1 104 . 1 1 46 46 ILE CA C 13 61.622 0.084 . 1 . . . . . 46 I CA . 27457 1 105 . 1 1 46 46 ILE CB C 13 42.246 0.037 . 1 . . . . . 46 I CB . 27457 1 106 . 1 1 46 46 ILE CG1 C 13 28.767 0.013 . 1 . . . . . 46 I CG1 . 27457 1 107 . 1 1 46 46 ILE CG2 C 13 17.767 0.047 . 1 . . . . . 46 I CG2 . 27457 1 108 . 1 1 46 46 ILE CD1 C 13 14.472 0.030 . 1 . . . . . 46 I CD1 . 27457 1 109 . 1 1 46 46 ILE N N 15 127.238 0.092 . 1 . . . . . 46 I N . 27457 1 110 . 1 1 47 47 SER C C 13 176.842 0.094 . 1 . . . . . 47 S C . 27457 1 111 . 1 1 47 47 SER CA C 13 58.594 0.091 . 1 . . . . . 47 S CA . 27457 1 112 . 1 1 47 47 SER CB C 13 64.838 0.072 . 1 . . . . . 47 S CB . 27457 1 113 . 1 1 47 47 SER N N 15 122.396 0.172 . 1 . . . . . 47 S N . 27457 1 114 . 1 1 48 48 GLY C C 13 176.290 0.126 . 1 . . . . . 48 G C . 27457 1 115 . 1 1 48 48 GLY CA C 13 47.522 0.074 . 1 . . . . . 48 G CA . 27457 1 116 . 1 1 48 48 GLY N N 15 114.856 0.108 . 1 . . . . . 48 G N . 27457 1 117 . 1 1 49 49 LEU C C 13 178.989 0.138 . 1 . . . . . 49 L C . 27457 1 118 . 1 1 49 49 LEU CA C 13 55.687 0.122 . 1 . . . . . 49 L CA . 27457 1 119 . 1 1 49 49 LEU CB C 13 42.864 0.061 . 1 . . . . . 49 L CB . 27457 1 120 . 1 1 49 49 LEU CG C 13 27.056 0.027 . 1 . . . . . 49 L CG . 27457 1 121 . 1 1 49 49 LEU CD1 C 13 25.462 0.008 . 2 . . . . . 49 L CD1 . 27457 1 122 . 1 1 49 49 LEU CD2 C 13 22.213 0.065 . 2 . . . . . 49 L CD2 . 27457 1 123 . 1 1 49 49 LEU N N 15 118.572 0.352 . 1 . . . . . 49 L N . 27457 1 124 . 1 1 50 50 ILE C C 13 178.140 0.154 . 1 . . . . . 50 I C . 27457 1 125 . 1 1 50 50 ILE CA C 13 60.391 0.080 . 1 . . . . . 50 I CA . 27457 1 126 . 1 1 50 50 ILE CB C 13 34.796 0.019 . 1 . . . . . 50 I CB . 27457 1 127 . 1 1 50 50 ILE CG1 C 13 29.034 0.016 . 1 . . . . . 50 I CG1 . 27457 1 128 . 1 1 50 50 ILE CG2 C 13 17.410 0.090 . 1 . . . . . 50 I CG2 . 27457 1 129 . 1 1 50 50 ILE CD1 C 13 8.869 0.056 . 1 . . . . . 50 I CD1 . 27457 1 130 . 1 1 50 50 ILE N N 15 117.701 0.045 . 1 . . . . . 50 I N . 27457 1 131 . 1 1 51 51 TYR C C 13 177.175 0.093 . 1 . . . . . 51 Y C . 27457 1 132 . 1 1 51 51 TYR CA C 13 63.090 0.087 . 1 . . . . . 51 Y CA . 27457 1 133 . 1 1 51 51 TYR CB C 13 36.028 0.024 . 1 . . . . . 51 Y CB . 27457 1 134 . 1 1 51 51 TYR N N 15 121.303 0.103 . 1 . . . . . 51 Y N . 27457 1 135 . 1 1 52 52 GLU C C 13 179.579 0.056 . 1 . . . . . 52 E C . 27457 1 136 . 1 1 52 52 GLU CA C 13 59.173 0.053 . 1 . . . . . 52 E CA . 27457 1 137 . 1 1 52 52 GLU CB C 13 29.665 0.093 . 1 . . . . . 52 E CB . 27457 1 138 . 1 1 52 52 GLU CG C 13 36.350 0.097 . 1 . . . . . 52 E CG . 27457 1 139 . 1 1 52 52 GLU CD C 13 183.646 0.035 . 1 . . . . . 52 E CD . 27457 1 140 . 1 1 52 52 GLU N N 15 119.191 0.091 . 1 . . . . . 52 E N . 27457 1 141 . 1 1 53 53 GLU C C 13 179.634 0.112 . 1 . . . . . 53 E C . 27457 1 142 . 1 1 53 53 GLU CA C 13 59.142 0.041 . 1 . . . . . 53 E CA . 27457 1 143 . 1 1 53 53 GLU CB C 13 29.773 0.048 . 1 . . . . . 53 E CB . 27457 1 144 . 1 1 53 53 GLU CG C 13 35.035 0.036 . 1 . . . . . 53 E CG . 27457 1 145 . 1 1 53 53 GLU CD C 13 180.690 0.061 . 1 . . . . . 53 E CD . 27457 1 146 . 1 1 53 53 GLU N N 15 119.911 0.137 . 1 . . . . . 53 E N . 27457 1 147 . 1 1 54 54 THR C C 13 176.413 0.118 . 1 . . . . . 54 T C . 27457 1 148 . 1 1 54 54 THR CA C 13 67.913 0.077 . 1 . . . . . 54 T CA . 27457 1 149 . 1 1 54 54 THR CB C 13 68.019 0.041 . 1 . . . . . 54 T CB . 27457 1 150 . 1 1 54 54 THR CG2 C 13 21.634 0.069 . 1 . . . . . 54 T CG2 . 27457 1 151 . 1 1 54 54 THR N N 15 115.533 0.083 . 1 . . . . . 54 T N . 27457 1 152 . 1 1 55 55 ARG C C 13 177.876 0.072 . 1 . . . . . 55 R C . 27457 1 153 . 1 1 55 55 ARG CA C 13 61.778 0.081 . 1 . . . . . 55 R CA . 27457 1 154 . 1 1 55 55 ARG CB C 13 29.660 0.115 . 1 . . . . . 55 R CB . 27457 1 155 . 1 1 55 55 ARG CG C 13 31.644 0.219 . 1 . . . . . 55 R CG . 27457 1 156 . 1 1 55 55 ARG CD C 13 44.456 0.046 . 1 . . . . . 55 R CD . 27457 1 157 . 1 1 55 55 ARG CZ C 13 160.326 0.067 . 1 . . . . . 55 R CZ . 27457 1 158 . 1 1 55 55 ARG N N 15 121.808 0.145 . 1 . . . . . 55 R N . 27457 1 159 . 1 1 56 56 GLY C C 13 176.769 0.085 . 1 . . . . . 56 G C . 27457 1 160 . 1 1 56 56 GLY CA C 13 47.538 0.052 . 1 . . . . . 56 G CA . 27457 1 161 . 1 1 56 56 GLY N N 15 104.572 0.126 . 1 . . . . . 56 G N . 27457 1 162 . 1 1 57 57 VAL C C 13 178.827 0.107 . 1 . . . . . 57 V C . 27457 1 163 . 1 1 57 57 VAL CA C 13 65.964 0.108 . 1 . . . . . 57 V CA . 27457 1 164 . 1 1 57 57 VAL CB C 13 32.035 0.120 . 1 . . . . . 57 V CB . 27457 1 165 . 1 1 57 57 VAL CG2 C 13 22.748 0.048 . 2 . . . . . 57 V CG2 . 27457 1 166 . 1 1 57 57 VAL N N 15 121.584 0.092 . 1 . . . . . 57 V N . 27457 1 167 . 1 1 58 58 LEU C C 13 177.495 0.069 . 1 . . . . . 58 L C . 27457 1 168 . 1 1 58 58 LEU CA C 13 58.443 0.082 . 1 . . . . . 58 L CA . 27457 1 169 . 1 1 58 58 LEU CB C 13 41.820 0.030 . 1 . . . . . 58 L CB . 27457 1 170 . 1 1 58 58 LEU CG C 13 27.584 0.029 . 1 . . . . . 58 L CG . 27457 1 171 . 1 1 58 58 LEU N N 15 122.238 0.113 . 1 . . . . . 58 L N . 27457 1 172 . 1 1 59 59 LYS C C 13 177.710 0.000 . 1 . . . . . 59 K C . 27457 1 173 . 1 1 59 59 LYS CA C 13 56.573 0.000 . 1 . . . . . 59 K CA . 27457 1 174 . 1 1 59 59 LYS N N 15 118.288 0.000 . 1 . . . . . 59 K N . 27457 1 175 . 1 1 60 60 VAL C C 13 177.621 0.073 . 1 . . . . . 60 V C . 27457 1 176 . 1 1 60 60 VAL CA C 13 66.156 0.088 . 1 . . . . . 60 V CA . 27457 1 177 . 1 1 60 60 VAL CB C 13 32.182 0.040 . 1 . . . . . 60 V CB . 27457 1 178 . 1 1 60 60 VAL CG1 C 13 23.050 0.055 . 2 . . . . . 60 V CG1 . 27457 1 179 . 1 1 60 60 VAL CG2 C 13 21.345 0.059 . 2 . . . . . 60 V CG2 . 27457 1 180 . 1 1 60 60 VAL N N 15 117.366 0.170 . 1 . . . . . 60 V N . 27457 1 181 . 1 1 61 61 PHE CA C 13 61.838 0.145 . 1 . . . . . 61 F CA . 27457 1 182 . 1 1 61 61 PHE CB C 13 39.540 0.000 . 1 . . . . . 61 F CB . 27457 1 183 . 1 1 61 61 PHE N N 15 120.283 0.101 . 1 . . . . . 61 F N . 27457 1 184 . 1 1 62 62 LEU C C 13 179.143 0.086 . 1 . . . . . 62 L C . 27457 1 185 . 1 1 62 62 LEU CA C 13 55.722 0.094 . 1 . . . . . 62 L CA . 27457 1 186 . 1 1 62 62 LEU CB C 13 43.437 0.015 . 1 . . . . . 62 L CB . 27457 1 187 . 1 1 62 62 LEU N N 15 119.238 0.045 . 1 . . . . . 62 L N . 27457 1 188 . 1 1 63 63 GLU C C 13 178.068 0.054 . 1 . . . . . 63 E C . 27457 1 189 . 1 1 63 63 GLU CA C 13 60.422 0.079 . 1 . . . . . 63 E CA . 27457 1 190 . 1 1 63 63 GLU CB C 13 30.081 0.060 . 1 . . . . . 63 E CB . 27457 1 191 . 1 1 63 63 GLU CG C 13 37.182 0.068 . 1 . . . . . 63 E CG . 27457 1 192 . 1 1 63 63 GLU CD C 13 183.202 0.063 . 1 . . . . . 63 E CD . 27457 1 193 . 1 1 63 63 GLU N N 15 119.736 0.098 . 1 . . . . . 63 E N . 27457 1 194 . 1 1 64 64 ASN C C 13 178.261 0.061 . 1 . . . . . 64 N C . 27457 1 195 . 1 1 64 64 ASN CA C 13 55.761 0.058 . 1 . . . . . 64 N CA . 27457 1 196 . 1 1 64 64 ASN CB C 13 37.751 0.037 . 1 . . . . . 64 N CB . 27457 1 197 . 1 1 64 64 ASN CG C 13 176.483 0.057 . 1 . . . . . 64 N CG . 27457 1 198 . 1 1 64 64 ASN N N 15 115.665 0.129 . 1 . . . . . 64 N N . 27457 1 199 . 1 1 64 64 ASN ND2 N 15 113.274 0.016 . 1 . . . . . 64 N ND2 . 27457 1 200 . 1 1 65 65 VAL C C 13 177.690 0.086 . 1 . . . . . 65 V C . 27457 1 201 . 1 1 65 65 VAL CA C 13 66.147 0.060 . 1 . . . . . 65 V CA . 27457 1 202 . 1 1 65 65 VAL CB C 13 32.191 0.044 . 1 . . . . . 65 V CB . 27457 1 203 . 1 1 65 65 VAL CG2 C 13 22.745 0.018 . 2 . . . . . 65 V CG2 . 27457 1 204 . 1 1 65 65 VAL N N 15 119.015 0.089 . 1 . . . . . 65 V N . 27457 1 205 . 1 1 66 66 ILE C C 13 176.592 0.076 . 1 . . . . . 66 I C . 27457 1 206 . 1 1 66 66 ILE CA C 13 66.324 0.081 . 1 . . . . . 66 I CA . 27457 1 207 . 1 1 66 66 ILE CB C 13 37.021 0.029 . 1 . . . . . 66 I CB . 27457 1 208 . 1 1 66 66 ILE CG1 C 13 32.041 0.009 . 1 . . . . . 66 I CG1 . 27457 1 209 . 1 1 66 66 ILE CG2 C 13 18.165 0.051 . 1 . . . . . 66 I CG2 . 27457 1 210 . 1 1 66 66 ILE CD1 C 13 15.904 0.032 . 1 . . . . . 66 I CD1 . 27457 1 211 . 1 1 66 66 ILE N N 15 119.707 0.230 . 1 . . . . . 66 I N . 27457 1 212 . 1 1 67 67 ARG C C 13 179.246 0.089 . 1 . . . . . 67 R C . 27457 1 213 . 1 1 67 67 ARG CA C 13 59.855 0.118 . 1 . . . . . 67 R CA . 27457 1 214 . 1 1 67 67 ARG CB C 13 27.074 0.065 . 1 . . . . . 67 R CB . 27457 1 215 . 1 1 67 67 ARG CD C 13 42.727 0.000 . 1 . . . . . 67 R CD . 27457 1 216 . 1 1 67 67 ARG N N 15 119.807 0.132 . 1 . . . . . 67 R N . 27457 1 217 . 1 1 68 68 ASP C C 13 177.270 0.085 . 1 . . . . . 68 D C . 27457 1 218 . 1 1 68 68 ASP CA C 13 57.181 0.046 . 1 . . . . . 68 D CA . 27457 1 219 . 1 1 68 68 ASP CB C 13 40.258 0.061 . 1 . . . . . 68 D CB . 27457 1 220 . 1 1 68 68 ASP CG C 13 177.896 0.055 . 1 . . . . . 68 D CG . 27457 1 221 . 1 1 68 68 ASP N N 15 118.711 0.180 . 1 . . . . . 68 D N . 27457 1 222 . 1 1 69 69 ALA C C 13 179.074 0.195 . 1 . . . . . 69 A C . 27457 1 223 . 1 1 69 69 ALA CA C 13 56.084 0.128 . 1 . . . . . 69 A CA . 27457 1 224 . 1 1 69 69 ALA CB C 13 17.692 0.053 . 1 . . . . . 69 A CB . 27457 1 225 . 1 1 69 69 ALA N N 15 123.341 0.135 . 1 . . . . . 69 A N . 27457 1 226 . 1 1 70 70 VAL C C 13 178.096 0.079 . 1 . . . . . 70 V C . 27457 1 227 . 1 1 70 70 VAL CA C 13 65.203 0.107 . 1 . . . . . 70 V CA . 27457 1 228 . 1 1 70 70 VAL CB C 13 31.190 0.020 . 1 . . . . . 70 V CB . 27457 1 229 . 1 1 70 70 VAL CG2 C 13 23.637 0.091 . 2 . . . . . 70 V CG2 . 27457 1 230 . 1 1 70 70 VAL N N 15 114.010 0.224 . 1 . . . . . 70 V N . 27457 1 231 . 1 1 71 71 THR C C 13 177.927 0.104 . 1 . . . . . 71 T C . 27457 1 232 . 1 1 71 71 THR CA C 13 67.474 0.055 . 1 . . . . . 71 T CA . 27457 1 233 . 1 1 71 71 THR CB C 13 67.481 0.034 . 1 . . . . . 71 T CB . 27457 1 234 . 1 1 71 71 THR CG2 C 13 23.146 0.057 . 1 . . . . . 71 T CG2 . 27457 1 235 . 1 1 71 71 THR N N 15 120.969 0.160 . 1 . . . . . 71 T N . 27457 1 236 . 1 1 72 72 TYR C C 13 179.725 0.081 . 1 . . . . . 72 Y C . 27457 1 237 . 1 1 72 72 TYR CA C 13 64.567 0.145 . 1 . . . . . 72 Y CA . 27457 1 238 . 1 1 72 72 TYR CB C 13 36.916 0.045 . 1 . . . . . 72 Y CB . 27457 1 239 . 1 1 72 72 TYR N N 15 123.144 0.176 . 1 . . . . . 72 Y N . 27457 1 240 . 1 1 73 73 THR C C 13 176.740 0.101 . 1 . . . . . 73 T C . 27457 1 241 . 1 1 73 73 THR CA C 13 67.834 0.120 . 1 . . . . . 73 T CA . 27457 1 242 . 1 1 73 73 THR CB C 13 68.986 0.050 . 1 . . . . . 73 T CB . 27457 1 243 . 1 1 73 73 THR CG2 C 13 21.798 0.085 . 1 . . . . . 73 T CG2 . 27457 1 244 . 1 1 73 73 THR N N 15 121.215 0.140 . 1 . . . . . 73 T N . 27457 1 245 . 1 1 74 74 GLU C C 13 181.913 0.048 . 1 . . . . . 74 E C . 27457 1 246 . 1 1 74 74 GLU CA C 13 59.168 0.072 . 1 . . . . . 74 E CA . 27457 1 247 . 1 1 74 74 GLU CB C 13 30.153 0.000 . 1 . . . . . 74 E CB . 27457 1 248 . 1 1 74 74 GLU CG C 13 36.989 0.113 . 1 . . . . . 74 E CG . 27457 1 249 . 1 1 74 74 GLU N N 15 118.727 0.071 . 1 . . . . . 74 E N . 27457 1 250 . 1 1 75 75 HIS C C 13 177.896 0.120 . 1 . . . . . 75 H C . 27457 1 251 . 1 1 75 75 HIS CA C 13 60.723 0.065 . 1 . . . . . 75 H CA . 27457 1 252 . 1 1 75 75 HIS N N 15 123.867 0.122 . 1 . . . . . 75 H N . 27457 1 253 . 1 1 76 76 ALA C C 13 175.820 0.078 . 1 . . . . . 76 A C . 27457 1 254 . 1 1 76 76 ALA CA C 13 52.684 0.088 . 1 . . . . . 76 A CA . 27457 1 255 . 1 1 76 76 ALA CB C 13 20.030 0.037 . 1 . . . . . 76 A CB . 27457 1 256 . 1 1 76 76 ALA N N 15 119.631 0.042 . 1 . . . . . 76 A N . 27457 1 257 . 1 1 77 77 LYS C C 13 176.019 0.133 . 1 . . . . . 77 K C . 27457 1 258 . 1 1 77 77 LYS CA C 13 57.181 0.093 . 1 . . . . . 77 K CA . 27457 1 259 . 1 1 77 77 LYS CB C 13 29.854 0.025 . 1 . . . . . 77 K CB . 27457 1 260 . 1 1 77 77 LYS CG C 13 25.500 0.049 . 1 . . . . . 77 K CG . 27457 1 261 . 1 1 77 77 LYS CE C 13 42.187 0.000 . 1 . . . . . 77 K CE . 27457 1 262 . 1 1 77 77 LYS N N 15 113.309 0.126 . 1 . . . . . 77 K N . 27457 1 263 . 1 1 78 78 ARG C C 13 176.094 0.074 . 1 . . . . . 78 R C . 27457 1 264 . 1 1 78 78 ARG CA C 13 55.526 0.091 . 1 . . . . . 78 R CA . 27457 1 265 . 1 1 78 78 ARG CB C 13 32.953 0.025 . 1 . . . . . 78 R CB . 27457 1 266 . 1 1 78 78 ARG CD C 13 43.570 0.057 . 1 . . . . . 78 R CD . 27457 1 267 . 1 1 78 78 ARG CZ C 13 159.755 0.000 . 1 . . . . . 78 R CZ . 27457 1 268 . 1 1 78 78 ARG N N 15 117.418 0.221 . 1 . . . . . 78 R N . 27457 1 269 . 1 1 79 79 LYS C C 13 174.147 0.089 . 1 . . . . . 79 K C . 27457 1 270 . 1 1 79 79 LYS CA C 13 54.778 0.135 . 1 . . . . . 79 K CA . 27457 1 271 . 1 1 79 79 LYS CB C 13 33.699 0.076 . 1 . . . . . 79 K CB . 27457 1 272 . 1 1 79 79 LYS CG C 13 24.448 0.000 . 1 . . . . . 79 K CG . 27457 1 273 . 1 1 79 79 LYS N N 15 117.467 0.159 . 1 . . . . . 79 K N . 27457 1 274 . 1 1 80 80 THR C C 13 172.681 0.071 . 1 . . . . . 80 T C . 27457 1 275 . 1 1 80 80 THR CA C 13 60.590 0.065 . 1 . . . . . 80 T CA . 27457 1 276 . 1 1 80 80 THR CB C 13 70.559 0.076 . 1 . . . . . 80 T CB . 27457 1 277 . 1 1 80 80 THR CG2 C 13 20.285 0.019 . 1 . . . . . 80 T CG2 . 27457 1 278 . 1 1 80 80 THR N N 15 116.444 0.058 . 1 . . . . . 80 T N . 27457 1 279 . 1 1 81 81 VAL C C 13 176.500 0.100 . 1 . . . . . 81 V C . 27457 1 280 . 1 1 81 81 VAL CA C 13 61.679 0.102 . 1 . . . . . 81 V CA . 27457 1 281 . 1 1 81 81 VAL CB C 13 31.991 0.060 . 1 . . . . . 81 V CB . 27457 1 282 . 1 1 81 81 VAL CG1 C 13 20.950 0.043 . 2 . . . . . 81 V CG1 . 27457 1 283 . 1 1 81 81 VAL CG2 C 13 21.509 0.058 . 2 . . . . . 81 V CG2 . 27457 1 284 . 1 1 81 81 VAL N N 15 127.531 0.054 . 1 . . . . . 81 V N . 27457 1 285 . 1 1 82 82 THR C C 13 176.529 0.078 . 1 . . . . . 82 T C . 27457 1 286 . 1 1 82 82 THR CA C 13 59.244 0.121 . 1 . . . . . 82 T CA . 27457 1 287 . 1 1 82 82 THR CB C 13 71.785 0.054 . 1 . . . . . 82 T CB . 27457 1 288 . 1 1 82 82 THR CG2 C 13 21.518 0.022 . 1 . . . . . 82 T CG2 . 27457 1 289 . 1 1 82 82 THR N N 15 118.980 0.131 . 1 . . . . . 82 T N . 27457 1 290 . 1 1 83 83 ALA C C 13 179.438 0.109 . 1 . . . . . 83 A C . 27457 1 291 . 1 1 83 83 ALA CA C 13 56.133 0.075 . 1 . . . . . 83 A CA . 27457 1 292 . 1 1 83 83 ALA CB C 13 17.054 0.037 . 1 . . . . . 83 A CB . 27457 1 293 . 1 1 83 83 ALA N N 15 122.202 0.100 . 1 . . . . . 83 A N . 27457 1 294 . 1 1 84 84 MET C C 13 176.843 0.131 . 1 . . . . . 84 M C . 27457 1 295 . 1 1 84 84 MET CA C 13 56.312 0.092 . 1 . . . . . 84 M CA . 27457 1 296 . 1 1 84 84 MET CB C 13 29.683 0.043 . 1 . . . . . 84 M CB . 27457 1 297 . 1 1 84 84 MET N N 15 113.459 0.171 . 1 . . . . . 84 M N . 27457 1 298 . 1 1 85 85 ASP C C 13 178.443 0.082 . 1 . . . . . 85 D C . 27457 1 299 . 1 1 85 85 ASP CA C 13 58.353 0.087 . 1 . . . . . 85 D CA . 27457 1 300 . 1 1 85 85 ASP CB C 13 40.630 0.045 . 1 . . . . . 85 D CB . 27457 1 301 . 1 1 85 85 ASP CG C 13 180.512 0.026 . 1 . . . . . 85 D CG . 27457 1 302 . 1 1 85 85 ASP N N 15 120.476 0.056 . 1 . . . . . 85 D N . 27457 1 303 . 1 1 86 86 VAL C C 13 177.268 0.126 . 1 . . . . . 86 V C . 27457 1 304 . 1 1 86 86 VAL CA C 13 67.036 0.070 . 1 . . . . . 86 V CA . 27457 1 305 . 1 1 86 86 VAL CB C 13 31.578 0.044 . 1 . . . . . 86 V CB . 27457 1 306 . 1 1 86 86 VAL CG1 C 13 21.325 0.050 . 2 . . . . . 86 V CG1 . 27457 1 307 . 1 1 86 86 VAL CG2 C 13 22.071 0.013 . 2 . . . . . 86 V CG2 . 27457 1 308 . 1 1 86 86 VAL N N 15 117.150 0.186 . 1 . . . . . 86 V N . 27457 1 309 . 1 1 87 87 VAL C C 13 180.445 0.109 . 1 . . . . . 87 V C . 27457 1 310 . 1 1 87 87 VAL CA C 13 67.699 0.110 . 1 . . . . . 87 V CA . 27457 1 311 . 1 1 87 87 VAL CB C 13 32.146 0.063 . 1 . . . . . 87 V CB . 27457 1 312 . 1 1 87 87 VAL CG1 C 13 21.476 0.067 . 2 . . . . . 87 V CG1 . 27457 1 313 . 1 1 87 87 VAL CG2 C 13 23.703 0.076 . 2 . . . . . 87 V CG2 . 27457 1 314 . 1 1 87 87 VAL N N 15 122.098 0.149 . 1 . . . . . 87 V N . 27457 1 315 . 1 1 88 88 TYR C C 13 179.699 0.079 . 1 . . . . . 88 Y C . 27457 1 316 . 1 1 88 88 TYR CA C 13 59.627 0.168 . 1 . . . . . 88 Y CA . 27457 1 317 . 1 1 88 88 TYR N N 15 121.493 0.123 . 1 . . . . . 88 Y N . 27457 1 318 . 1 1 89 89 ALA C C 13 179.767 0.091 . 1 . . . . . 89 A C . 27457 1 319 . 1 1 89 89 ALA CA C 13 55.877 0.096 . 1 . . . . . 89 A CA . 27457 1 320 . 1 1 89 89 ALA CB C 13 20.119 0.031 . 1 . . . . . 89 A CB . 27457 1 321 . 1 1 89 89 ALA N N 15 124.736 0.048 . 1 . . . . . 89 A N . 27457 1 322 . 1 1 90 90 LEU C C 13 178.173 0.074 . 1 . . . . . 90 L C . 27457 1 323 . 1 1 90 90 LEU CA C 13 58.023 0.118 . 1 . . . . . 90 L CA . 27457 1 324 . 1 1 90 90 LEU CB C 13 42.771 0.015 . 1 . . . . . 90 L CB . 27457 1 325 . 1 1 90 90 LEU CG C 13 27.012 0.154 . 1 . . . . . 90 L CG . 27457 1 326 . 1 1 90 90 LEU N N 15 119.204 0.179 . 1 . . . . . 90 L N . 27457 1 327 . 1 1 91 91 LYS C C 13 181.559 0.074 . 1 . . . . . 91 K C . 27457 1 328 . 1 1 91 91 LYS CA C 13 59.815 0.069 . 1 . . . . . 91 K CA . 27457 1 329 . 1 1 91 91 LYS CB C 13 32.521 0.069 . 1 . . . . . 91 K CB . 27457 1 330 . 1 1 91 91 LYS CG C 13 24.855 0.014 . 1 . . . . . 91 K CG . 27457 1 331 . 1 1 91 91 LYS N N 15 120.932 0.252 . 1 . . . . . 91 K N . 27457 1 332 . 1 1 92 92 ARG C C 13 178.013 0.100 . 1 . . . . . 92 R C . 27457 1 333 . 1 1 92 92 ARG CA C 13 58.596 0.017 . 1 . . . . . 92 R CA . 27457 1 334 . 1 1 92 92 ARG CB C 13 26.926 0.000 . 1 . . . . . 92 R CB . 27457 1 335 . 1 1 92 92 ARG N N 15 120.041 0.299 . 1 . . . . . 92 R N . 27457 1 336 . 1 1 93 93 GLN C C 13 175.987 0.090 . 1 . . . . . 93 Q C . 27457 1 337 . 1 1 93 93 GLN CA C 13 55.284 0.094 . 1 . . . . . 93 Q CA . 27457 1 338 . 1 1 93 93 GLN CB C 13 28.503 0.040 . 1 . . . . . 93 Q CB . 27457 1 339 . 1 1 93 93 GLN CG C 13 33.882 0.041 . 1 . . . . . 93 Q CG . 27457 1 340 . 1 1 93 93 GLN N N 15 115.942 0.071 . 1 . . . . . 93 Q N . 27457 1 341 . 1 1 94 94 GLY C C 13 174.910 0.103 . 1 . . . . . 94 G C . 27457 1 342 . 1 1 94 94 GLY CA C 13 46.337 0.077 . 1 . . . . . 94 G CA . 27457 1 343 . 1 1 94 94 GLY N N 15 107.854 0.116 . 1 . . . . . 94 G N . 27457 1 344 . 1 1 95 95 ARG C C 13 174.608 0.115 . 1 . . . . . 95 R C . 27457 1 345 . 1 1 95 95 ARG CA C 13 53.740 0.067 . 1 . . . . . 95 R CA . 27457 1 346 . 1 1 95 95 ARG CB C 13 30.457 0.066 . 1 . . . . . 95 R CB . 27457 1 347 . 1 1 95 95 ARG CG C 13 27.158 0.083 . 1 . . . . . 95 R CG . 27457 1 348 . 1 1 95 95 ARG CD C 13 43.339 0.000 . 1 . . . . . 95 R CD . 27457 1 349 . 1 1 95 95 ARG N N 15 121.779 0.081 . 1 . . . . . 95 R N . 27457 1 350 . 1 1 96 96 THR C C 13 172.543 0.084 . 1 . . . . . 96 T C . 27457 1 351 . 1 1 96 96 THR CA C 13 64.203 0.063 . 1 . . . . . 96 T CA . 27457 1 352 . 1 1 96 96 THR CB C 13 69.780 0.087 . 1 . . . . . 96 T CB . 27457 1 353 . 1 1 96 96 THR CG2 C 13 22.807 0.034 . 1 . . . . . 96 T CG2 . 27457 1 354 . 1 1 96 96 THR N N 15 117.910 0.057 . 1 . . . . . 96 T N . 27457 1 355 . 1 1 97 97 LEU C C 13 176.154 0.114 . 1 . . . . . 97 L C . 27457 1 356 . 1 1 97 97 LEU CA C 13 53.443 0.117 . 1 . . . . . 97 L CA . 27457 1 357 . 1 1 97 97 LEU CB C 13 45.731 0.072 . 1 . . . . . 97 L CB . 27457 1 358 . 1 1 97 97 LEU CG C 13 27.704 0.030 . 1 . . . . . 97 L CG . 27457 1 359 . 1 1 97 97 LEU CD1 C 13 26.880 0.000 . 2 . . . . . 97 L CD1 . 27457 1 360 . 1 1 97 97 LEU CD2 C 13 23.743 0.030 . 2 . . . . . 97 L CD2 . 27457 1 361 . 1 1 97 97 LEU N N 15 130.495 0.340 . 1 . . . . . 97 L N . 27457 1 362 . 1 1 98 98 TYR C C 13 174.427 0.000 . 1 . . . . . 98 Y C . 27457 1 363 . 1 1 98 98 TYR CA C 13 53.261 0.047 . 1 . . . . . 98 Y CA . 27457 1 364 . 1 1 98 98 TYR CB C 13 40.201 0.000 . 1 . . . . . 98 Y CB . 27457 1 365 . 1 1 98 98 TYR N N 15 127.322 0.015 . 1 . . . . . 98 Y N . 27457 1 366 . 1 1 99 99 GLY C C 13 173.897 0.101 . 1 . . . . . 99 G C . 27457 1 367 . 1 1 99 99 GLY CA C 13 44.794 0.084 . 1 . . . . . 99 G CA . 27457 1 368 . 1 1 99 99 GLY N N 15 108.406 0.059 . 1 . . . . . 99 G N . 27457 1 369 . 1 1 100 100 PHE CA C 13 51.865 0.000 . 1 . . . . . 100 F CA . 27457 1 370 . 1 1 100 100 PHE N N 15 114.484 0.106 . 1 . . . . . 100 F N . 27457 1 371 . 1 1 101 101 GLY CA C 13 46.398 0.000 . 1 . . . . . 101 G CA . 27457 1 372 . 1 1 101 101 GLY N N 15 114.350 0.000 . 1 . . . . . 101 G N . 27457 1 stop_ save_