data_11512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11512 _Entry.Title ; Backbone 13C Chemical Shift Assignments for Ubiquitin in Lyophilized Powder ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-03 _Entry.Accession_date 2012-10-03 _Entry.Last_release_date 2012-10-03 _Entry.Original_release_date 2012-10-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.1.31 _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 Toshimichi Fujiwara . . . . 11512 2 Keisuke Ikeda . . . . 11512 3 Ayako Egawa . . . . 11512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 222 11512 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 . . 2019-08-30 . original BMRB . 11512 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11512 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23271376 _Citation.Full_citation . _Citation.Title ; Secondary structural analysis of proteins based on (13)C chemical shift assignments in unresolved solid-state NMR spectra enhanced by fragmented structure database ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 55 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-5001 _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 189 _Citation.Page_last 200 _Citation.Year 2013 _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 Keisuke Ikeda . . . . 11512 1 2 Ayako Egawa . . . . 11512 1 3 Toshimichi Fujiwara . . . . 11512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11512 _Assembly.ID 1 _Assembly.Name 'ubiquitin polycrystalline powder' _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 ubiquitin 1 $ubiquitin A . yes native no no . . . 11512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ubiquitin _Entity.Sf_category entity _Entity.Sf_framecode ubiquitin _Entity.Entry_ID 11512 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ubiquitin _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 ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 11512 1 2 2 GLN . 11512 1 3 3 ILE . 11512 1 4 4 PHE . 11512 1 5 5 VAL . 11512 1 6 6 LYS . 11512 1 7 7 THR . 11512 1 8 8 LEU . 11512 1 9 9 THR . 11512 1 10 10 GLY . 11512 1 11 11 LYS . 11512 1 12 12 THR . 11512 1 13 13 ILE . 11512 1 14 14 THR . 11512 1 15 15 LEU . 11512 1 16 16 GLU . 11512 1 17 17 VAL . 11512 1 18 18 GLU . 11512 1 19 19 PRO . 11512 1 20 20 SER . 11512 1 21 21 ASP . 11512 1 22 22 THR . 11512 1 23 23 ILE . 11512 1 24 24 GLU . 11512 1 25 25 ASN . 11512 1 26 26 VAL . 11512 1 27 27 LYS . 11512 1 28 28 ALA . 11512 1 29 29 LYS . 11512 1 30 30 ILE . 11512 1 31 31 GLN . 11512 1 32 32 ASP . 11512 1 33 33 LYS . 11512 1 34 34 GLU . 11512 1 35 35 GLY . 11512 1 36 36 ILE . 11512 1 37 37 PRO . 11512 1 38 38 PRO . 11512 1 39 39 ASP . 11512 1 40 40 GLN . 11512 1 41 41 GLN . 11512 1 42 42 ARG . 11512 1 43 43 LEU . 11512 1 44 44 ILE . 11512 1 45 45 PHE . 11512 1 46 46 ALA . 11512 1 47 47 GLY . 11512 1 48 48 LYS . 11512 1 49 49 GLN . 11512 1 50 50 LEU . 11512 1 51 51 GLU . 11512 1 52 52 ASP . 11512 1 53 53 GLY . 11512 1 54 54 ARG . 11512 1 55 55 THR . 11512 1 56 56 LEU . 11512 1 57 57 SER . 11512 1 58 58 ASP . 11512 1 59 59 TYR . 11512 1 60 60 ASN . 11512 1 61 61 ILE . 11512 1 62 62 GLN . 11512 1 63 63 LYS . 11512 1 64 64 GLU . 11512 1 65 65 SER . 11512 1 66 66 THR . 11512 1 67 67 LEU . 11512 1 68 68 HIS . 11512 1 69 69 LEU . 11512 1 70 70 VAL . 11512 1 71 71 LEU . 11512 1 72 72 ARG . 11512 1 73 73 LEU . 11512 1 74 74 ARG . 11512 1 75 75 GLY . 11512 1 76 76 GLY . 11512 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 11512 1 . GLN 2 2 11512 1 . ILE 3 3 11512 1 . PHE 4 4 11512 1 . VAL 5 5 11512 1 . LYS 6 6 11512 1 . THR 7 7 11512 1 . LEU 8 8 11512 1 . THR 9 9 11512 1 . GLY 10 10 11512 1 . LYS 11 11 11512 1 . THR 12 12 11512 1 . ILE 13 13 11512 1 . THR 14 14 11512 1 . LEU 15 15 11512 1 . GLU 16 16 11512 1 . VAL 17 17 11512 1 . GLU 18 18 11512 1 . PRO 19 19 11512 1 . SER 20 20 11512 1 . ASP 21 21 11512 1 . THR 22 22 11512 1 . ILE 23 23 11512 1 . GLU 24 24 11512 1 . ASN 25 25 11512 1 . VAL 26 26 11512 1 . LYS 27 27 11512 1 . ALA 28 28 11512 1 . LYS 29 29 11512 1 . ILE 30 30 11512 1 . GLN 31 31 11512 1 . ASP 32 32 11512 1 . LYS 33 33 11512 1 . GLU 34 34 11512 1 . GLY 35 35 11512 1 . ILE 36 36 11512 1 . PRO 37 37 11512 1 . PRO 38 38 11512 1 . ASP 39 39 11512 1 . GLN 40 40 11512 1 . GLN 41 41 11512 1 . ARG 42 42 11512 1 . LEU 43 43 11512 1 . ILE 44 44 11512 1 . PHE 45 45 11512 1 . ALA 46 46 11512 1 . GLY 47 47 11512 1 . LYS 48 48 11512 1 . GLN 49 49 11512 1 . LEU 50 50 11512 1 . GLU 51 51 11512 1 . ASP 52 52 11512 1 . GLY 53 53 11512 1 . ARG 54 54 11512 1 . THR 55 55 11512 1 . LEU 56 56 11512 1 . SER 57 57 11512 1 . ASP 58 58 11512 1 . TYR 59 59 11512 1 . ASN 60 60 11512 1 . ILE 61 61 11512 1 . GLN 62 62 11512 1 . LYS 63 63 11512 1 . GLU 64 64 11512 1 . SER 65 65 11512 1 . THR 66 66 11512 1 . LEU 67 67 11512 1 . HIS 68 68 11512 1 . LEU 69 69 11512 1 . VAL 70 70 11512 1 . LEU 71 71 11512 1 . ARG 72 72 11512 1 . LEU 73 73 11512 1 . ARG 74 74 11512 1 . GLY 75 75 11512 1 . GLY 76 76 11512 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 11512 _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 $ubiquitin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 11512 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 11512 _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 $ubiquitin . 'obtained from a vendor' . . . . . . . . . . . . . . . . 11512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11512 _Sample.ID 1 _Sample.Name . _Sample.Type 'polycrystalline powder' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system 'No solvent' _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 ubiquitin '[U-100% 13C; U-100% 15N]' . . 1 $ubiquitin . protein 7 . . mg . . . . 11512 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 11512 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 pressure 1 . atm 11512 1 temperature 213 . K 11512 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 11512 _Software.ID 1 _Software.Type . _Software.Name FELIX _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 11512 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 11512 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 11512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11512 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model infinity-plus _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 11512 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian infinity-plus . 700 . . . 11512 1 2 spectrometer_2 Varian infinity-plus . 600 . . . 11512 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 11512 _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 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11512 1 2 '2D 13C-13C DQSQ' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11512 1 3 '2D (CA)i-(COCA)i-1' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11512 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 11512 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 'methylene carbons' . . . . ppm 40.49 external direct 1 . . . . . 11512 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 11512 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 13C-13C DARR' . . . 11512 1 2 '2D 13C-13C DQSQ' . . . 11512 1 3 '2D (CA)i-(COCA)i-1' . . . 11512 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 MET C C 13 174.92 1.21 . 1 . . . . . 1 M C . 11512 1 2 . 1 1 1 1 MET CA C 13 55.63 1.43 . 1 . . . . . 1 M CA . 11512 1 3 . 1 1 1 1 MET CB C 13 33.66 1.44 . 1 . . . . . 1 M CB . 11512 1 4 . 1 1 2 2 GLN C C 13 175.77 1.07 . 1 . . . . . 2 Q C . 11512 1 5 . 1 1 2 2 GLN CA C 13 54.41 1.64 . 1 . . . . . 2 Q CA . 11512 1 6 . 1 1 2 2 GLN CB C 13 30.44 1.72 . 1 . . . . . 2 Q CB . 11512 1 7 . 1 1 3 3 ILE C C 13 174.84 1.06 . 1 . . . . . 3 I C . 11512 1 8 . 1 1 3 3 ILE CA C 13 58.53 0.95 . 1 . . . . . 3 I CA . 11512 1 9 . 1 1 3 3 ILE CB C 13 41.28 0.93 . 1 . . . . . 3 I CB . 11512 1 10 . 1 1 4 4 PHE C C 13 175.24 0.82 . 1 . . . . . 4 F C . 11512 1 11 . 1 1 4 4 PHE CA C 13 56.00 1.20 . 1 . . . . . 4 F CA . 11512 1 12 . 1 1 4 4 PHE CB C 13 41.66 1.00 . 1 . . . . . 4 F CB . 11512 1 13 . 1 1 5 5 VAL C C 13 174.94 1.24 . 1 . . . . . 5 V C . 11512 1 14 . 1 1 5 5 VAL CA C 13 60.19 1.46 . 1 . . . . . 5 V CA . 11512 1 15 . 1 1 5 5 VAL CB C 13 34.80 0.68 . 1 . . . . . 5 V CB . 11512 1 16 . 1 1 6 6 LYS C C 13 176.17 1.20 . 1 . . . . . 6 K C . 11512 1 17 . 1 1 6 6 LYS CA C 13 56.03 2.09 . 1 . . . . . 6 K CA . 11512 1 18 . 1 1 6 6 LYS CB C 13 34.88 1.29 . 1 . . . . . 6 K CB . 11512 1 19 . 1 1 7 7 THR C C 13 174.97 1.34 . 1 . . . . . 7 T C . 11512 1 20 . 1 1 7 7 THR CA C 13 60.71 1.09 . 1 . . . . . 7 T CA . 11512 1 21 . 1 1 7 7 THR CB C 13 70.82 0.99 . 1 . . . . . 7 T CB . 11512 1 22 . 1 1 8 8 LEU C C 13 177.78 1.39 . 1 . . . . . 8 L C . 11512 1 23 . 1 1 8 8 LEU CA C 13 56.68 2.10 . 1 . . . . . 8 L CA . 11512 1 24 . 1 1 8 8 LEU CB C 13 42.40 1.86 . 1 . . . . . 8 L CB . 11512 1 25 . 1 1 9 9 THR C C 13 175.07 1.12 . 1 . . . . . 9 T C . 11512 1 26 . 1 1 9 9 THR CA C 13 61.60 0.75 . 1 . . . . . 9 T CA . 11512 1 27 . 1 1 9 9 THR CB C 13 69.44 0.90 . 1 . . . . . 9 T CB . 11512 1 28 . 1 1 10 10 GLY C C 13 174.11 0.99 . 1 . . . . . 10 G C . 11512 1 29 . 1 1 10 10 GLY CA C 13 45.17 0.70 . 1 . . . . . 10 G CA . 11512 1 30 . 1 1 11 11 LYS C C 13 176.47 1.30 . 1 . . . . . 11 K C . 11512 1 31 . 1 1 11 11 LYS CA C 13 56.50 1.95 . 1 . . . . . 11 K CA . 11512 1 32 . 1 1 11 11 LYS CB C 13 34.38 1.38 . 1 . . . . . 11 K CB . 11512 1 33 . 1 1 12 12 THR C C 13 174.29 1.03 . 1 . . . . . 12 T C . 11512 1 34 . 1 1 12 12 THR CA C 13 61.54 1.29 . 1 . . . . . 12 T CA . 11512 1 35 . 1 1 12 12 THR CB C 13 70.66 1.24 . 1 . . . . . 12 T CB . 11512 1 36 . 1 1 13 13 ILE C C 13 175.63 1.38 . 1 . . . . . 13 I C . 11512 1 37 . 1 1 13 13 ILE CA C 13 60.42 1.70 . 1 . . . . . 13 I CA . 11512 1 38 . 1 1 13 13 ILE CB C 13 40.67 2.07 . 1 . . . . . 13 I CB . 11512 1 39 . 1 1 14 14 THR C C 13 173.78 0.96 . 1 . . . . . 14 T C . 11512 1 40 . 1 1 14 14 THR CA C 13 61.65 1.04 . 1 . . . . . 14 T CA . 11512 1 41 . 1 1 14 14 THR CB C 13 70.72 1.17 . 1 . . . . . 14 T CB . 11512 1 42 . 1 1 15 15 LEU C C 13 175.71 1.44 . 1 . . . . . 15 L C . 11512 1 43 . 1 1 15 15 LEU CA C 13 54.15 2.31 . 1 . . . . . 15 L CA . 11512 1 44 . 1 1 15 15 LEU CB C 13 44.96 1.83 . 1 . . . . . 15 L CB . 11512 1 45 . 1 1 16 16 GLU C C 13 175.85 1.12 . 1 . . . . . 16 E C . 11512 1 46 . 1 1 16 16 GLU CA C 13 55.06 1.38 . 1 . . . . . 16 E CA . 11512 1 47 . 1 1 16 16 GLU CB C 13 31.42 1.50 . 1 . . . . . 16 E CB . 11512 1 48 . 1 1 17 17 VAL C C 13 174.87 1.26 . 1 . . . . . 17 V C . 11512 1 49 . 1 1 17 17 VAL CA C 13 60.10 1.91 . 1 . . . . . 17 V CA . 11512 1 50 . 1 1 17 17 VAL CB C 13 34.58 0.95 . 1 . . . . . 17 V CB . 11512 1 51 . 1 1 18 18 GLU C C 13 175.05 1.54 . 1 . . . . . 18 E C . 11512 1 52 . 1 1 18 18 GLU CA C 13 54.49 1.81 . 1 . . . . . 18 E CA . 11512 1 53 . 1 1 18 18 GLU CB C 13 31.73 1.97 . 1 . . . . . 18 E CB . 11512 1 54 . 1 1 19 19 PRO C C 13 176.60 1.61 . 1 . . . . . 19 P C . 11512 1 55 . 1 1 19 19 PRO CA C 13 63.12 2.68 . 1 . . . . . 19 P CA . 11512 1 56 . 1 1 19 19 PRO CB C 13 33.32 1.04 . 1 . . . . . 19 P CB . 11512 1 57 . 1 1 20 20 SER C C 13 174.65 1.21 . 1 . . . . . 20 S C . 11512 1 58 . 1 1 20 20 SER CA C 13 58.96 2.48 . 1 . . . . . 20 S CA . 11512 1 59 . 1 1 20 20 SER CB C 13 64.48 1.03 . 1 . . . . . 20 S CB . 11512 1 60 . 1 1 21 21 ASP C C 13 177.51 1.50 . 1 . . . . . 21 D C . 11512 1 61 . 1 1 21 21 ASP CA C 13 55.63 1.63 . 1 . . . . . 21 D CA . 11512 1 62 . 1 1 21 21 ASP CB C 13 41.38 1.07 . 1 . . . . . 21 D CB . 11512 1 63 . 1 1 22 22 THR C C 13 174.76 1.59 . 1 . . . . . 22 T C . 11512 1 64 . 1 1 22 22 THR CA C 13 61.90 1.59 . 1 . . . . . 22 T CA . 11512 1 65 . 1 1 22 22 THR CB C 13 70.31 1.34 . 1 . . . . . 22 T CB . 11512 1 66 . 1 1 23 23 ILE C C 13 176.97 1.73 . 1 . . . . . 23 I C . 11512 1 67 . 1 1 23 23 ILE CA C 13 63.10 3.12 . 1 . . . . . 23 I CA . 11512 1 68 . 1 1 23 23 ILE CB C 13 38.49 1.86 . 1 . . . . . 23 I CB . 11512 1 69 . 1 1 24 24 GLU C C 13 177.67 2.17 . 1 . . . . . 24 E C . 11512 1 70 . 1 1 24 24 GLU CA C 13 58.21 1.90 . 1 . . . . . 24 E CA . 11512 1 71 . 1 1 24 24 GLU CB C 13 29.82 1.97 . 1 . . . . . 24 E CB . 11512 1 72 . 1 1 25 25 ASN C C 13 177.34 1.35 . 1 . . . . . 25 N C . 11512 1 73 . 1 1 25 25 ASN CA C 13 55.63 1.29 . 1 . . . . . 25 N CA . 11512 1 74 . 1 1 25 25 ASN CB C 13 39.53 1.00 . 1 . . . . . 25 N CB . 11512 1 75 . 1 1 26 26 VAL C C 13 177.44 1.43 . 1 . . . . . 26 V C . 11512 1 76 . 1 1 26 26 VAL CA C 13 65.30 3.14 . 1 . . . . . 26 V CA . 11512 1 77 . 1 1 26 26 VAL CB C 13 32.39 1.18 . 1 . . . . . 26 V CB . 11512 1 78 . 1 1 27 27 LYS C C 13 178.32 1.66 . 1 . . . . . 27 K C . 11512 1 79 . 1 1 27 27 LYS CA C 13 59.43 1.96 . 1 . . . . . 27 K CA . 11512 1 80 . 1 1 27 27 LYS CB C 13 33.57 0.62 . 1 . . . . . 27 K CB . 11512 1 81 . 1 1 28 28 ALA C C 13 179.99 0.66 . 1 . . . . . 28 A C . 11512 1 82 . 1 1 28 28 ALA CA C 13 55.02 0.22 . 1 . . . . . 28 A CA . 11512 1 83 . 1 1 28 28 ALA CB C 13 18.71 0.12 . 1 . . . . . 28 A CB . 11512 1 84 . 1 1 29 29 LYS C C 13 178.14 1.03 . 1 . . . . . 29 K C . 11512 1 85 . 1 1 29 29 LYS CA C 13 59.37 1.65 . 1 . . . . . 29 K CA . 11512 1 86 . 1 1 29 29 LYS CB C 13 33.66 0.56 . 1 . . . . . 29 K CB . 11512 1 87 . 1 1 30 30 ILE C C 13 177.25 1.66 . 1 . . . . . 30 I C . 11512 1 88 . 1 1 30 30 ILE CA C 13 63.36 3.19 . 1 . . . . . 30 I CA . 11512 1 89 . 1 1 30 30 ILE CB C 13 38.14 1.90 . 1 . . . . . 30 I CB . 11512 1 90 . 1 1 31 31 GLN C C 13 177.28 2.02 . 1 . . . . . 31 Q C . 11512 1 91 . 1 1 31 31 GLN CA C 13 57.85 2.46 . 1 . . . . . 31 Q CA . 11512 1 92 . 1 1 31 31 GLN CB C 13 28.72 1.64 . 1 . . . . . 31 Q CB . 11512 1 93 . 1 1 32 32 ASP C C 13 177.46 1.59 . 1 . . . . . 32 D C . 11512 1 94 . 1 1 32 32 ASP CA C 13 56.34 1.46 . 1 . . . . . 32 D CA . 11512 1 95 . 1 1 32 32 ASP CB C 13 41.56 1.08 . 1 . . . . . 32 D CB . 11512 1 96 . 1 1 33 33 LYS C C 13 176.86 1.37 . 1 . . . . . 33 K C . 11512 1 97 . 1 1 33 33 LYS CA C 13 57.30 1.85 . 1 . . . . . 33 K CA . 11512 1 98 . 1 1 33 33 LYS CB C 13 34.06 1.57 . 1 . . . . . 33 K CB . 11512 1 99 . 1 1 34 34 GLU C C 13 175.95 0.92 . 1 . . . . . 34 E C . 11512 1 100 . 1 1 34 34 GLU CA C 13 56.47 1.45 . 1 . . . . . 34 E CA . 11512 1 101 . 1 1 34 34 GLU CB C 13 29.98 1.78 . 1 . . . . . 34 E CB . 11512 1 102 . 1 1 35 35 GLY C C 13 174.46 0.92 . 1 . . . . . 35 G C . 11512 1 103 . 1 1 35 35 GLY CA C 13 45.48 0.69 . 1 . . . . . 35 G CA . 11512 1 104 . 1 1 36 36 ILE C C 13 174.78 1.32 . 1 . . . . . 36 I C . 11512 1 105 . 1 1 36 36 ILE CA C 13 60.07 2.09 . 1 . . . . . 36 I CA . 11512 1 106 . 1 1 36 36 ILE CB C 13 38.77 2.68 . 1 . . . . . 36 I CB . 11512 1 107 . 1 1 37 37 PRO C C 13 174.68 1.82 . 1 . . . . . 37 P C . 11512 1 108 . 1 1 37 37 PRO CA C 13 61.72 1.18 . 1 . . . . . 37 P CA . 11512 1 109 . 1 1 37 37 PRO CB C 13 33.72 0.88 . 1 . . . . . 37 P CB . 11512 1 110 . 1 1 38 38 PRO C C 13 175.56 2.14 . 1 . . . . . 38 P C . 11512 1 111 . 1 1 38 38 PRO CA C 13 63.55 2.67 . 1 . . . . . 38 P CA . 11512 1 112 . 1 1 38 38 PRO CB C 13 33.32 1.07 . 1 . . . . . 38 P CB . 11512 1 113 . 1 1 39 39 ASP C C 13 176.07 1.26 . 1 . . . . . 39 D C . 11512 1 114 . 1 1 39 39 ASP CA C 13 54.89 1.47 . 1 . . . . . 39 D CA . 11512 1 115 . 1 1 39 39 ASP CB C 13 41.42 1.47 . 1 . . . . . 39 D CB . 11512 1 116 . 1 1 40 40 GLN C C 13 175.09 1.36 . 1 . . . . . 40 Q C . 11512 1 117 . 1 1 40 40 GLN CA C 13 55.30 1.42 . 1 . . . . . 40 Q CA . 11512 1 118 . 1 1 40 40 GLN CB C 13 30.19 1.74 . 1 . . . . . 40 Q CB . 11512 1 119 . 1 1 41 41 GLN C C 13 175.15 1.26 . 1 . . . . . 41 Q C . 11512 1 120 . 1 1 41 41 GLN CA C 13 54.49 1.56 . 1 . . . . . 41 Q CA . 11512 1 121 . 1 1 41 41 GLN CB C 13 30.29 1.46 . 1 . . . . . 41 Q CB . 11512 1 122 . 1 1 42 42 ARG C C 13 174.92 1.29 . 1 . . . . . 42 R C . 11512 1 123 . 1 1 42 42 ARG CA C 13 55.60 1.58 . 1 . . . . . 42 R CA . 11512 1 124 . 1 1 42 42 ARG CB C 13 32.67 1.77 . 1 . . . . . 42 R CB . 11512 1 125 . 1 1 43 43 LEU C C 13 176.81 1.47 . 1 . . . . . 43 L C . 11512 1 126 . 1 1 43 43 LEU CA C 13 54.72 1.96 . 1 . . . . . 43 L CA . 11512 1 127 . 1 1 43 43 LEU CB C 13 43.90 2.05 . 1 . . . . . 43 L CB . 11512 1 128 . 1 1 44 44 ILE C C 13 175.72 1.37 . 1 . . . . . 44 I C . 11512 1 129 . 1 1 44 44 ILE CA C 13 59.54 2.47 . 1 . . . . . 44 I CA . 11512 1 130 . 1 1 44 44 ILE CB C 13 40.31 1.93 . 1 . . . . . 44 I CB . 11512 1 131 . 1 1 45 45 PHE C C 13 174.96 1.13 . 1 . . . . . 45 F C . 11512 1 132 . 1 1 45 45 PHE CA C 13 56.79 1.63 . 1 . . . . . 45 F CA . 11512 1 133 . 1 1 45 45 PHE CB C 13 40.97 1.33 . 1 . . . . . 45 F CB . 11512 1 134 . 1 1 46 46 ALA C C 13 177.60 1.00 . 1 . . . . . 46 A C . 11512 1 135 . 1 1 46 46 ALA CA C 13 54.14 1.23 . 1 . . . . . 46 A CA . 11512 1 136 . 1 1 46 46 ALA CB C 13 18.50 0.40 . 1 . . . . . 46 A CB . 11512 1 137 . 1 1 47 47 GLY C C 13 173.70 0.90 . 1 . . . . . 47 G C . 11512 1 138 . 1 1 47 47 GLY CA C 13 45.65 0.59 . 1 . . . . . 47 G CA . 11512 1 139 . 1 1 48 48 LYS C C 13 175.64 1.46 . 1 . . . . . 48 K C . 11512 1 140 . 1 1 48 48 LYS CA C 13 55.68 2.20 . 1 . . . . . 48 K CA . 11512 1 141 . 1 1 48 48 LYS CB C 13 34.74 1.78 . 1 . . . . . 48 K CB . 11512 1 142 . 1 1 49 49 GLN C C 13 175.48 1.39 . 1 . . . . . 49 Q C . 11512 1 143 . 1 1 49 49 GLN CA C 13 54.99 1.66 . 1 . . . . . 49 Q CA . 11512 1 144 . 1 1 49 49 GLN CB C 13 30.13 1.73 . 1 . . . . . 49 Q CB . 11512 1 145 . 1 1 50 50 LEU C C 13 177.69 1.98 . 1 . . . . . 50 L C . 11512 1 146 . 1 1 50 50 LEU CA C 13 56.24 2.11 . 1 . . . . . 50 L CA . 11512 1 147 . 1 1 50 50 LEU CB C 13 42.56 1.65 . 1 . . . . . 50 L CB . 11512 1 148 . 1 1 51 51 GLU C C 13 176.67 1.81 . 1 . . . . . 51 E C . 11512 1 149 . 1 1 51 51 GLU CA C 13 56.57 1.83 . 1 . . . . . 51 E CA . 11512 1 150 . 1 1 51 51 GLU CB C 13 30.58 1.81 . 1 . . . . . 51 E CB . 11512 1 151 . 1 1 52 52 ASP C C 13 176.17 1.05 . 1 . . . . . 52 D C . 11512 1 152 . 1 1 52 52 ASP CA C 13 55.91 1.24 . 1 . . . . . 52 D CA . 11512 1 153 . 1 1 52 52 ASP CB C 13 41.16 1.09 . 1 . . . . . 52 D CB . 11512 1 154 . 1 1 53 53 GLY C C 13 173.83 1.03 . 1 . . . . . 53 G C . 11512 1 155 . 1 1 53 53 GLY CA C 13 45.30 0.71 . 1 . . . . . 53 G CA . 11512 1 156 . 1 1 54 54 ARG C C 13 176.25 1.37 . 1 . . . . . 54 R C . 11512 1 157 . 1 1 54 54 ARG CA C 13 55.37 1.63 . 1 . . . . . 54 R CA . 11512 1 158 . 1 1 54 54 ARG CB C 13 32.29 1.55 . 1 . . . . . 54 R CB . 11512 1 159 . 1 1 55 55 THR C C 13 175.24 1.48 . 1 . . . . . 55 T C . 11512 1 160 . 1 1 55 55 THR CA C 13 60.94 1.36 . 1 . . . . . 55 T CA . 11512 1 161 . 1 1 55 55 THR CB C 13 70.65 1.23 . 1 . . . . . 55 T CB . 11512 1 162 . 1 1 56 56 LEU C C 13 178.25 1.91 . 1 . . . . . 56 L C . 11512 1 163 . 1 1 56 56 LEU CA C 13 56.93 2.51 . 1 . . . . . 56 L CA . 11512 1 164 . 1 1 56 56 LEU CB C 13 42.64 1.69 . 1 . . . . . 56 L CB . 11512 1 165 . 1 1 57 57 SER C C 13 175.02 1.34 . 1 . . . . . 57 S C . 11512 1 166 . 1 1 57 57 SER CA C 13 59.90 2.44 . 1 . . . . . 57 S CA . 11512 1 167 . 1 1 57 57 SER CB C 13 64.17 0.96 . 1 . . . . . 57 S CB . 11512 1 168 . 1 1 58 58 ASP C C 13 176.69 1.31 . 1 . . . . . 58 D C . 11512 1 169 . 1 1 58 58 ASP CA C 13 55.60 1.54 . 1 . . . . . 58 D CA . 11512 1 170 . 1 1 58 58 ASP CB C 13 41.91 1.52 . 1 . . . . . 58 D CB . 11512 1 171 . 1 1 59 59 TYR C C 13 175.31 1.80 . 1 . . . . . 59 Y C . 11512 1 172 . 1 1 59 59 TYR CA C 13 57.17 1.24 . 1 . . . . . 59 Y CA . 11512 1 173 . 1 1 59 59 TYR CB C 13 39.61 1.89 . 1 . . . . . 59 Y CB . 11512 1 174 . 1 1 60 60 ASN C C 13 175.61 1.09 . 1 . . . . . 60 N C . 11512 1 175 . 1 1 60 60 ASN CA C 13 54.53 0.86 . 1 . . . . . 60 N CA . 11512 1 176 . 1 1 60 60 ASN CB C 13 39.42 1.44 . 1 . . . . . 60 N CB . 11512 1 177 . 1 1 61 61 ILE C C 13 174.85 1.17 . 1 . . . . . 61 I C . 11512 1 178 . 1 1 61 61 ILE CA C 13 58.91 1.51 . 1 . . . . . 61 I CA . 11512 1 179 . 1 1 61 61 ILE CB C 13 40.82 1.72 . 1 . . . . . 61 I CB . 11512 1 180 . 1 1 62 62 GLN C C 13 175.18 1.22 . 1 . . . . . 62 Q C . 11512 1 181 . 1 1 62 62 GLN CA C 13 55.06 1.90 . 1 . . . . . 62 Q CA . 11512 1 182 . 1 1 62 62 GLN CB C 13 30.28 2.06 . 1 . . . . . 62 Q CB . 11512 1 183 . 1 1 63 63 LYS C C 13 176.48 1.57 . 1 . . . . . 63 K C . 11512 1 184 . 1 1 63 63 LYS CA C 13 56.34 1.82 . 1 . . . . . 63 K CA . 11512 1 185 . 1 1 63 63 LYS CB C 13 34.28 1.42 . 1 . . . . . 63 K CB . 11512 1 186 . 1 1 64 64 GLU C C 13 176.13 1.30 . 1 . . . . . 64 E C . 11512 1 187 . 1 1 64 64 GLU CA C 13 55.56 1.42 . 1 . . . . . 64 E CA . 11512 1 188 . 1 1 64 64 GLU CB C 13 31.30 1.89 . 1 . . . . . 64 E CB . 11512 1 189 . 1 1 65 65 SER C C 13 175.23 1.53 . 1 . . . . . 65 S C . 11512 1 190 . 1 1 65 65 SER CA C 13 59.19 2.47 . 1 . . . . . 65 S CA . 11512 1 191 . 1 1 65 65 SER CB C 13 64.52 1.04 . 1 . . . . . 65 S CB . 11512 1 192 . 1 1 66 66 THR C C 13 173.90 1.27 . 1 . . . . . 66 T C . 11512 1 193 . 1 1 66 66 THR CA C 13 61.90 1.41 . 1 . . . . . 66 T CA . 11512 1 194 . 1 1 66 66 THR CB C 13 70.54 1.31 . 1 . . . . . 66 T CB . 11512 1 195 . 1 1 67 67 LEU C C 13 177.08 2.37 . 1 . . . . . 67 L C . 11512 1 196 . 1 1 67 67 LEU CA C 13 55.94 2.65 . 1 . . . . . 67 L CA . 11512 1 197 . 1 1 67 67 LEU CB C 13 43.36 2.06 . 1 . . . . . 67 L CB . 11512 1 198 . 1 1 68 68 HIS C C 13 175.05 1.54 . 1 . . . . . 68 H C . 11512 1 199 . 1 1 68 68 HIS CA C 13 55.79 2.16 . 1 . . . . . 68 H CA . 11512 1 200 . 1 1 68 68 HIS CB C 13 30.54 2.42 . 1 . . . . . 68 H CB . 11512 1 201 . 1 1 69 69 LEU C C 13 176.82 1.68 . 1 . . . . . 69 L C . 11512 1 202 . 1 1 69 69 LEU CA C 13 55.17 2.16 . 1 . . . . . 69 L CA . 11512 1 203 . 1 1 69 69 LEU CB C 13 43.91 2.37 . 1 . . . . . 69 L CB . 11512 1 204 . 1 1 70 70 VAL C C 13 175.37 1.71 . 1 . . . . . 70 V C . 11512 1 205 . 1 1 70 70 VAL CA C 13 61.37 2.87 . 1 . . . . . 70 V CA . 11512 1 206 . 1 1 70 70 VAL CB C 13 34.29 1.24 . 1 . . . . . 70 V CB . 11512 1 207 . 1 1 71 71 LEU C C 13 176.62 1.91 . 1 . . . . . 71 L C . 11512 1 208 . 1 1 71 71 LEU CA C 13 55.10 2.44 . 1 . . . . . 71 L CA . 11512 1 209 . 1 1 71 71 LEU CB C 13 43.76 2.00 . 1 . . . . . 71 L CB . 11512 1 210 . 1 1 72 72 ARG C C 13 175.91 1.73 . 1 . . . . . 72 R C . 11512 1 211 . 1 1 72 72 ARG CA C 13 55.90 2.06 . 1 . . . . . 72 R CA . 11512 1 212 . 1 1 72 72 ARG CB C 13 31.85 2.21 . 1 . . . . . 72 R CB . 11512 1 213 . 1 1 73 73 LEU C C 13 177.66 1.99 . 1 . . . . . 73 L C . 11512 1 214 . 1 1 73 73 LEU CA C 13 55.84 1.95 . 1 . . . . . 73 L CA . 11512 1 215 . 1 1 73 73 LEU CB C 13 42.79 1.73 . 1 . . . . . 73 L CB . 11512 1 216 . 1 1 74 74 ARG C C 13 175.68 0.82 . 1 . . . . . 74 R C . 11512 1 217 . 1 1 74 74 ARG CA C 13 56.33 1.09 . 1 . . . . . 74 R CA . 11512 1 218 . 1 1 74 74 ARG CB C 13 32.13 1.42 . 1 . . . . . 74 R CB . 11512 1 219 . 1 1 75 75 GLY C C 13 174.69 0.82 . 1 . . . . . 75 G C . 11512 1 220 . 1 1 75 75 GLY CA C 13 44.53 0.54 . 1 . . . . . 75 G CA . 11512 1 221 . 1 1 76 76 GLY C C 13 174.69 0.83 . 1 . . . . . 76 G C . 11512 1 222 . 1 1 76 76 GLY CA C 13 45.64 0.71 . 1 . . . . . 76 G CA . 11512 1 stop_ save_