data_26604 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26604 _Entry.Title ; Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling-based transfer methods ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-10 _Entry.Accession_date 2015-07-10 _Entry.Last_release_date 2015-09-30 _Entry.Original_release_date 2015-09-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Susanne Penzel . . . . 26604 2 Albert Smith . A. . . 26604 3 Vipin Agarwal . . . . 26604 4 Andreas Hunkeler . . . . 26604 5 Ago Samoson . . . . 26604 6 Anja Bockmann . . . . 26604 7 Matthias Ernst . . . . 26604 8 Beat Meier . H. . . 26604 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26604 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 26604 '15N chemical shifts' 66 26604 '1H chemical shifts' 66 26604 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-07-11 2015-07-10 update BMRB 'update entry citation' 26604 1 . . 2015-09-30 2015-07-10 original author 'original release' 26604 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26604 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26267840 _Citation.Full_citation . _Citation.Title ; Protein resonance assignment at MAS frequencies approaching 100 kHz: a quantitative comparison of J-coupling and dipolar-coupling-based transfer methods ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 63 _Citation.Journal_issue 2 _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 165 _Citation.Page_last 186 _Citation.Year 2015 _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 Susanne Penzel . . . . 26604 1 2 Albert Smith . A. . . 26604 1 3 Vipin Agarwal . . . . 26604 1 4 Andreas Hunkeler . . . . 26604 1 5 Ago Samoson . . . . 26604 1 6 Anja Bockmann . . . . 26604 1 7 Matthias Ernst . . . . 26604 1 8 Beat Meier . H. . . 26604 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26604 _Assembly.ID 1 _Assembly.Name 'ubiquitin (microcrystal)' _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 (microcrystal)' 1 $Ubiquitin_(microcrystalline) A . yes native no no . . . 26604 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ubiquitin_(microcrystalline) _Entity.Sf_category entity _Entity.Sf_framecode Ubiquitin_(microcrystalline) _Entity.Entry_ID 26604 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ubiquitin_(microcrystalline) _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 . 26604 1 2 2 GLN . 26604 1 3 3 ILE . 26604 1 4 4 PHE . 26604 1 5 5 VAL . 26604 1 6 6 LYS . 26604 1 7 7 THR . 26604 1 8 8 LEU . 26604 1 9 9 THR . 26604 1 10 10 GLY . 26604 1 11 11 LYS . 26604 1 12 12 THR . 26604 1 13 13 ILE . 26604 1 14 14 THR . 26604 1 15 15 LEU . 26604 1 16 16 GLU . 26604 1 17 17 VAL . 26604 1 18 18 GLU . 26604 1 19 19 PRO . 26604 1 20 20 SER . 26604 1 21 21 ASP . 26604 1 22 22 THR . 26604 1 23 23 ILE . 26604 1 24 24 GLU . 26604 1 25 25 ASN . 26604 1 26 26 VAL . 26604 1 27 27 LYS . 26604 1 28 28 ALA . 26604 1 29 29 LYS . 26604 1 30 30 ILE . 26604 1 31 31 GLN . 26604 1 32 32 ASP . 26604 1 33 33 LYS . 26604 1 34 34 GLU . 26604 1 35 35 GLY . 26604 1 36 36 ILE . 26604 1 37 37 PRO . 26604 1 38 38 PRO . 26604 1 39 39 ASP . 26604 1 40 40 GLN . 26604 1 41 41 GLN . 26604 1 42 42 ARG . 26604 1 43 43 LEU . 26604 1 44 44 ILE . 26604 1 45 45 PHE . 26604 1 46 46 ALA . 26604 1 47 47 GLY . 26604 1 48 48 LYS . 26604 1 49 49 GLN . 26604 1 50 50 LEU . 26604 1 51 51 GLU . 26604 1 52 52 ASP . 26604 1 53 53 GLY . 26604 1 54 54 ARG . 26604 1 55 55 THR . 26604 1 56 56 LEU . 26604 1 57 57 SER . 26604 1 58 58 ASP . 26604 1 59 59 TYR . 26604 1 60 60 ASN . 26604 1 61 61 ILE . 26604 1 62 62 GLN . 26604 1 63 63 LYS . 26604 1 64 64 GLU . 26604 1 65 65 SER . 26604 1 66 66 THR . 26604 1 67 67 LEU . 26604 1 68 68 HIS . 26604 1 69 69 LEU . 26604 1 70 70 VAL . 26604 1 71 71 LEU . 26604 1 72 72 ARG . 26604 1 73 73 LEU . 26604 1 74 74 ARG . 26604 1 75 75 GLY . 26604 1 76 76 GLY . 26604 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 26604 1 . GLN 2 2 26604 1 . ILE 3 3 26604 1 . PHE 4 4 26604 1 . VAL 5 5 26604 1 . LYS 6 6 26604 1 . THR 7 7 26604 1 . LEU 8 8 26604 1 . THR 9 9 26604 1 . GLY 10 10 26604 1 . LYS 11 11 26604 1 . THR 12 12 26604 1 . ILE 13 13 26604 1 . THR 14 14 26604 1 . LEU 15 15 26604 1 . GLU 16 16 26604 1 . VAL 17 17 26604 1 . GLU 18 18 26604 1 . PRO 19 19 26604 1 . SER 20 20 26604 1 . ASP 21 21 26604 1 . THR 22 22 26604 1 . ILE 23 23 26604 1 . GLU 24 24 26604 1 . ASN 25 25 26604 1 . VAL 26 26 26604 1 . LYS 27 27 26604 1 . ALA 28 28 26604 1 . LYS 29 29 26604 1 . ILE 30 30 26604 1 . GLN 31 31 26604 1 . ASP 32 32 26604 1 . LYS 33 33 26604 1 . GLU 34 34 26604 1 . GLY 35 35 26604 1 . ILE 36 36 26604 1 . PRO 37 37 26604 1 . PRO 38 38 26604 1 . ASP 39 39 26604 1 . GLN 40 40 26604 1 . GLN 41 41 26604 1 . ARG 42 42 26604 1 . LEU 43 43 26604 1 . ILE 44 44 26604 1 . PHE 45 45 26604 1 . ALA 46 46 26604 1 . GLY 47 47 26604 1 . LYS 48 48 26604 1 . GLN 49 49 26604 1 . LEU 50 50 26604 1 . GLU 51 51 26604 1 . ASP 52 52 26604 1 . GLY 53 53 26604 1 . ARG 54 54 26604 1 . THR 55 55 26604 1 . LEU 56 56 26604 1 . SER 57 57 26604 1 . ASP 58 58 26604 1 . TYR 59 59 26604 1 . ASN 60 60 26604 1 . ILE 61 61 26604 1 . GLN 62 62 26604 1 . LYS 63 63 26604 1 . GLU 64 64 26604 1 . SER 65 65 26604 1 . THR 66 66 26604 1 . LEU 67 67 26604 1 . HIS 68 68 26604 1 . LEU 69 69 26604 1 . VAL 70 70 26604 1 . LEU 71 71 26604 1 . ARG 72 72 26604 1 . LEU 73 73 26604 1 . ARG 74 74 26604 1 . GLY 75 75 26604 1 . GLY 76 76 26604 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 26604 _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_(microcrystalline) . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26604 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 26604 _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_(microcrystalline) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . PET21b . . . 26604 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26604 _Sample.ID 1 _Sample.Type microcrystalline _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system MPD _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 (microcrystalline)' '100% HN -[U-2H, U-13C, U-15N]' . . 1 $Ubiquitin_(microcrystalline) . . 100 . . % . . . . 26604 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 26604 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4 . pH 26604 1 temperature 285 . K 26604 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26604 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26604 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26604 1 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 26604 _Software.ID 2 _Software.Name CCPN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26604 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26604 2 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 26604 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 26604 _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 . 850 . . . 26604 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 26604 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D (H)CANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26604 1 2 '3D (H)CA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26604 1 3 '3D (HCA)CB(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26604 1 4 '3D (HNCA)CB(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26604 1 5 '3D (HN)CONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26604 1 6 '3D (H)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26604 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 26604 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26604 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26604 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26604 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 26604 _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 '3D (H)CANH' . . . 26604 1 2 '3D (H)CA(CO)NH' . . . 26604 1 3 '3D (HCA)CB(CA)NH' . . . 26604 1 4 '3D (HNCA)CB(CA)NH' . . . 26604 1 5 '3D (HN)CONH' . . . 26604 1 6 '3D (H)CO(CA)NH' . . . 26604 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET C C 13 170.577 0.000 . 1 . . . . 1 Met C . 26604 1 2 . 1 1 1 1 MET CA C 13 54.250 0.000 . 1 . . . . 1 Met CA . 26604 1 3 . 1 1 1 1 MET CB C 13 32.463 0.000 . 1 . . . . 1 Met CB . 26604 1 4 . 1 1 2 2 GLN H H 1 9.224 0.009 . 1 . . . . 2 Gln H . 26604 1 5 . 1 1 2 2 GLN C C 13 175.864 0.015 . 1 . . . . 2 Gln C . 26604 1 6 . 1 1 2 2 GLN CA C 13 54.595 0.007 . 1 . . . . 2 Gln CA . 26604 1 7 . 1 1 2 2 GLN CB C 13 29.559 0.035 . 1 . . . . 2 Gln CB . 26604 1 8 . 1 1 2 2 GLN N N 15 125.033 0.131 . 1 . . . . 2 Gln N . 26604 1 9 . 1 1 3 3 ILE H H 1 8.434 0.007 . 1 . . . . 3 Ile H . 26604 1 10 . 1 1 3 3 ILE C C 13 171.630 0.013 . 1 . . . . 3 Ile C . 26604 1 11 . 1 1 3 3 ILE CA C 13 59.126 0.040 . 1 . . . . 3 Ile CA . 26604 1 12 . 1 1 3 3 ILE CB C 13 41.218 0.050 . 1 . . . . 3 Ile CB . 26604 1 13 . 1 1 3 3 ILE N N 15 116.507 0.024 . 1 . . . . 3 Ile N . 26604 1 14 . 1 1 4 4 PHE H H 1 9.030 0.006 . 1 . . . . 4 Phe H . 26604 1 15 . 1 1 4 4 PHE C C 13 175.157 0.030 . 1 . . . . 4 Phe C . 26604 1 16 . 1 1 4 4 PHE CA C 13 54.183 0.033 . 1 . . . . 4 Phe CA . 26604 1 17 . 1 1 4 4 PHE CB C 13 40.185 0.015 . 1 . . . . 4 Phe CB . 26604 1 18 . 1 1 4 4 PHE N N 15 118.221 0.044 . 1 . . . . 4 Phe N . 26604 1 19 . 1 1 5 5 VAL H H 1 9.258 0.008 . 1 . . . . 5 Val H . 26604 1 20 . 1 1 5 5 VAL C C 13 174.162 0.048 . 1 . . . . 5 Val C . 26604 1 21 . 1 1 5 5 VAL CA C 13 60.334 0.022 . 1 . . . . 5 Val CA . 26604 1 22 . 1 1 5 5 VAL CB C 13 33.562 0.046 . 1 . . . . 5 Val CB . 26604 1 23 . 1 1 5 5 VAL N N 15 120.253 0.031 . 1 . . . . 5 Val N . 26604 1 24 . 1 1 6 6 LYS H H 1 8.994 0.014 . 1 . . . . 6 Lys H . 26604 1 25 . 1 1 6 6 LYS C C 13 177.254 0.248 . 1 . . . . 6 Lys C . 26604 1 26 . 1 1 6 6 LYS CA C 13 53.878 0.191 . 1 . . . . 6 Lys CA . 26604 1 27 . 1 1 6 6 LYS CB C 13 34.504 0.062 . 1 . . . . 6 Lys CB . 26604 1 28 . 1 1 6 6 LYS N N 15 127.787 0.094 . 1 . . . . 6 Lys N . 26604 1 29 . 1 1 7 7 THR H H 1 8.879 0.010 . 1 . . . . 7 Thr H . 26604 1 30 . 1 1 7 7 THR C C 13 176.686 0.012 . 1 . . . . 7 Thr C . 26604 1 31 . 1 1 7 7 THR CA C 13 60.176 0.011 . 1 . . . . 7 Thr CA . 26604 1 32 . 1 1 7 7 THR CB C 13 69.902 0.067 . 1 . . . . 7 Thr CB . 26604 1 33 . 1 1 7 7 THR N N 15 117.798 0.098 . 1 . . . . 7 Thr N . 26604 1 34 . 1 1 8 8 LEU H H 1 9.149 0.014 . 1 . . . . 8 Leu H . 26604 1 35 . 1 1 8 8 LEU C C 13 178.107 0.000 . 1 . . . . 8 Leu C . 26604 1 36 . 1 1 8 8 LEU CA C 13 57.077 0.118 . 1 . . . . 8 Leu CA . 26604 1 37 . 1 1 8 8 LEU CB C 13 40.522 0.103 . 1 . . . . 8 Leu CB . 26604 1 38 . 1 1 8 8 LEU N N 15 119.777 0.147 . 1 . . . . 8 Leu N . 26604 1 39 . 1 1 9 9 THR H H 1 7.724 0.005 . 1 . . . . 9 Thr H . 26604 1 40 . 1 1 9 9 THR C C 13 174.991 0.000 . 1 . . . . 9 Thr C . 26604 1 41 . 1 1 9 9 THR CA C 13 61.077 0.081 . 1 . . . . 9 Thr CA . 26604 1 42 . 1 1 9 9 THR CB C 13 68.534 0.000 . 1 . . . . 9 Thr CB . 26604 1 43 . 1 1 9 9 THR N N 15 105.329 0.422 . 1 . . . . 9 Thr N . 26604 1 44 . 1 1 10 10 GLY H H 1 7.914 0.008 . 1 . . . . 10 Gly H . 26604 1 45 . 1 1 10 10 GLY C C 13 173.530 0.008 . 1 . . . . 10 Gly C . 26604 1 46 . 1 1 10 10 GLY CA C 13 44.523 0.031 . 1 . . . . 10 Gly CA . 26604 1 47 . 1 1 10 10 GLY N N 15 108.364 0.093 . 1 . . . . 10 Gly N . 26604 1 48 . 1 1 11 11 LYS H H 1 7.236 0.015 . 1 . . . . 11 Lys H . 26604 1 49 . 1 1 11 11 LYS C C 13 175.457 0.024 . 1 . . . . 11 Lys C . 26604 1 50 . 1 1 11 11 LYS CA C 13 55.869 0.047 . 1 . . . . 11 Lys CA . 26604 1 51 . 1 1 11 11 LYS CB C 13 31.635 0.125 . 1 . . . . 11 Lys CB . 26604 1 52 . 1 1 11 11 LYS N N 15 122.827 0.042 . 1 . . . . 11 Lys N . 26604 1 53 . 1 1 12 12 THR H H 1 8.578 0.018 . 1 . . . . 12 Thr H . 26604 1 54 . 1 1 12 12 THR C C 13 173.872 0.004 . 1 . . . . 12 Thr C . 26604 1 55 . 1 1 12 12 THR CA C 13 61.780 0.043 . 1 . . . . 12 Thr CA . 26604 1 56 . 1 1 12 12 THR CB C 13 68.947 0.074 . 1 . . . . 12 Thr CB . 26604 1 57 . 1 1 12 12 THR N N 15 121.890 0.057 . 1 . . . . 12 Thr N . 26604 1 58 . 1 1 13 13 ILE H H 1 9.500 0.009 . 1 . . . . 13 Ile H . 26604 1 59 . 1 1 13 13 ILE C C 13 175.254 0.027 . 1 . . . . 13 Ile C . 26604 1 60 . 1 1 13 13 ILE CA C 13 59.623 0.057 . 1 . . . . 13 Ile CA . 26604 1 61 . 1 1 13 13 ILE CB C 13 39.873 0.006 . 1 . . . . 13 Ile CB . 26604 1 62 . 1 1 13 13 ILE N N 15 127.199 0.097 . 1 . . . . 13 Ile N . 26604 1 63 . 1 1 14 14 THR H H 1 8.868 0.007 . 1 . . . . 14 Thr H . 26604 1 64 . 1 1 14 14 THR C C 13 173.424 0.005 . 1 . . . . 14 Thr C . 26604 1 65 . 1 1 14 14 THR CA C 13 61.644 0.058 . 1 . . . . 14 Thr CA . 26604 1 66 . 1 1 14 14 THR CB C 13 69.065 0.077 . 1 . . . . 14 Thr CB . 26604 1 67 . 1 1 14 14 THR N N 15 121.188 0.086 . 1 . . . . 14 Thr N . 26604 1 68 . 1 1 15 15 LEU H H 1 8.865 0.012 . 1 . . . . 15 Leu H . 26604 1 69 . 1 1 15 15 LEU C C 13 174.661 0.006 . 1 . . . . 15 Leu C . 26604 1 70 . 1 1 15 15 LEU CA C 13 52.564 0.012 . 1 . . . . 15 Leu CA . 26604 1 71 . 1 1 15 15 LEU CB C 13 46.004 0.006 . 1 . . . . 15 Leu CB . 26604 1 72 . 1 1 15 15 LEU N N 15 124.279 0.084 . 1 . . . . 15 Leu N . 26604 1 73 . 1 1 16 16 GLU H H 1 8.236 0.006 . 1 . . . . 16 Glu H . 26604 1 74 . 1 1 16 16 GLU C C 13 175.667 0.042 . 1 . . . . 16 Glu C . 26604 1 75 . 1 1 16 16 GLU CA C 13 54.447 0.036 . 1 . . . . 16 Glu CA . 26604 1 76 . 1 1 16 16 GLU CB C 13 28.671 0.028 . 1 . . . . 16 Glu CB . 26604 1 77 . 1 1 16 16 GLU N N 15 122.352 0.010 . 1 . . . . 16 Glu N . 26604 1 78 . 1 1 17 17 VAL H H 1 9.096 0.006 . 1 . . . . 17 Val H . 26604 1 79 . 1 1 17 17 VAL C C 13 174.183 0.007 . 1 . . . . 17 Val C . 26604 1 80 . 1 1 17 17 VAL CA C 13 58.043 0.013 . 1 . . . . 17 Val CA . 26604 1 81 . 1 1 17 17 VAL CB C 13 34.573 0.010 . 1 . . . . 17 Val CB . 26604 1 82 . 1 1 17 17 VAL N N 15 118.546 0.018 . 1 . . . . 17 Val N . 26604 1 83 . 1 1 18 18 GLU H H 1 8.245 0.010 . 1 . . . . 18 Glu H . 26604 1 84 . 1 1 18 18 GLU C C 13 176.444 0.000 . 1 . . . . 18 Glu C . 26604 1 85 . 1 1 18 18 GLU CA C 13 52.119 0.000 . 1 . . . . 18 Glu CA . 26604 1 86 . 1 1 18 18 GLU CB C 13 29.470 0.019 . 1 . . . . 18 Glu CB . 26604 1 87 . 1 1 18 18 GLU N N 15 119.026 0.038 . 1 . . . . 18 Glu N . 26604 1 88 . 1 1 19 19 PRO C C 13 175.116 0.000 . 1 . . . . 19 Pro C . 26604 1 89 . 1 1 19 19 PRO CA C 13 64.722 0.000 . 1 . . . . 19 Pro CA . 26604 1 90 . 1 1 19 19 PRO CB C 13 30.920 0.000 . 1 . . . . 19 Pro CB . 26604 1 91 . 1 1 20 20 SER H H 1 6.918 0.015 . 1 . . . . 20 Ser H . 26604 1 92 . 1 1 20 20 SER C C 13 173.662 0.000 . 1 . . . . 20 Ser C . 26604 1 93 . 1 1 20 20 SER CA C 13 56.583 0.018 . 1 . . . . 20 Ser CA . 26604 1 94 . 1 1 20 20 SER CB C 13 62.729 0.063 . 1 . . . . 20 Ser CB . 26604 1 95 . 1 1 20 20 SER N N 15 103.045 0.084 . 1 . . . . 20 Ser N . 26604 1 96 . 1 1 21 21 ASP H H 1 7.969 0.011 . 1 . . . . 21 Asp H . 26604 1 97 . 1 1 21 21 ASP C C 13 176.207 0.020 . 1 . . . . 21 Asp C . 26604 1 98 . 1 1 21 21 ASP CA C 13 54.877 0.041 . 1 . . . . 21 Asp CA . 26604 1 99 . 1 1 21 21 ASP CB C 13 39.639 0.010 . 1 . . . . 21 Asp CB . 26604 1 100 . 1 1 21 21 ASP N N 15 124.232 0.056 . 1 . . . . 21 Asp N . 26604 1 101 . 1 1 22 22 THR H H 1 8.153 0.014 . 1 . . . . 22 Thr H . 26604 1 102 . 1 1 22 22 THR C C 13 176.784 0.000 . 1 . . . . 22 Thr C . 26604 1 103 . 1 1 22 22 THR CA C 13 59.926 0.045 . 1 . . . . 22 Thr CA . 26604 1 104 . 1 1 22 22 THR CB C 13 71.394 0.116 . 1 . . . . 22 Thr CB . 26604 1 105 . 1 1 22 22 THR N N 15 109.878 0.045 . 1 . . . . 22 Thr N . 26604 1 106 . 1 1 23 23 ILE H H 1 8.577 0.017 . 1 . . . . 23 Ile H . 26604 1 107 . 1 1 23 23 ILE C C 13 178.359 0.000 . 1 . . . . 23 Ile C . 26604 1 108 . 1 1 23 23 ILE CA C 13 61.540 0.000 . 1 . . . . 23 Ile CA . 26604 1 109 . 1 1 23 23 ILE CB C 13 33.617 0.000 . 1 . . . . 23 Ile CB . 26604 1 110 . 1 1 23 23 ILE N N 15 119.398 0.120 . 1 . . . . 23 Ile N . 26604 1 111 . 1 1 24 24 GLU H H 1 8.514 0.027 . 1 . . . . 24 Glu H . 26604 1 112 . 1 1 24 24 GLU CA C 13 59.192 0.000 . 1 . . . . 24 Glu CA . 26604 1 113 . 1 1 24 24 GLU CB C 13 30.278 0.000 . 1 . . . . 24 Glu CB . 26604 1 114 . 1 1 24 24 GLU N N 15 123.329 0.145 . 1 . . . . 24 Glu N . 26604 1 115 . 1 1 25 25 ASN H H 1 7.658 0.007 . 1 . . . . 25 Asn H . 26604 1 116 . 1 1 25 25 ASN C C 13 176.811 0.024 . 1 . . . . 25 Asn C . 26604 1 117 . 1 1 25 25 ASN CA C 13 55.756 0.028 . 1 . . . . 25 Asn CA . 26604 1 118 . 1 1 25 25 ASN CB C 13 37.467 0.005 . 1 . . . . 25 Asn CB . 26604 1 119 . 1 1 25 25 ASN N N 15 123.850 0.122 . 1 . . . . 25 Asn N . 26604 1 120 . 1 1 26 26 VAL H H 1 8.035 0.012 . 1 . . . . 26 Val H . 26604 1 121 . 1 1 26 26 VAL C C 13 178.177 0.006 . 1 . . . . 26 Val C . 26604 1 122 . 1 1 26 26 VAL CA C 13 67.431 0.086 . 1 . . . . 26 Val CA . 26604 1 123 . 1 1 26 26 VAL CB C 13 29.636 0.031 . 1 . . . . 26 Val CB . 26604 1 124 . 1 1 26 26 VAL N N 15 118.482 0.044 . 1 . . . . 26 Val N . 26604 1 125 . 1 1 27 27 LYS H H 1 8.699 0.006 . 1 . . . . 27 Lys H . 26604 1 126 . 1 1 27 27 LYS C C 13 180.318 0.022 . 1 . . . . 27 Lys C . 26604 1 127 . 1 1 27 27 LYS CA C 13 58.862 0.045 . 1 . . . . 27 Lys CA . 26604 1 128 . 1 1 27 27 LYS CB C 13 32.912 0.023 . 1 . . . . 27 Lys CB . 26604 1 129 . 1 1 27 27 LYS N N 15 116.919 0.069 . 1 . . . . 27 Lys N . 26604 1 130 . 1 1 28 28 ALA H H 1 8.262 0.025 . 1 . . . . 28 Ala H . 26604 1 131 . 1 1 28 28 ALA C C 13 180.492 0.008 . 1 . . . . 28 Ala C . 26604 1 132 . 1 1 28 28 ALA CA C 13 55.108 0.018 . 1 . . . . 28 Ala CA . 26604 1 133 . 1 1 28 28 ALA CB C 13 17.564 0.053 . 1 . . . . 28 Ala CB . 26604 1 134 . 1 1 28 28 ALA N N 15 124.774 0.067 . 1 . . . . 28 Ala N . 26604 1 135 . 1 1 29 29 LYS H H 1 8.740 0.014 . 1 . . . . 29 Lys H . 26604 1 136 . 1 1 29 29 LYS C C 13 180.353 0.004 . 1 . . . . 29 Lys C . 26604 1 137 . 1 1 29 29 LYS CA C 13 60.054 0.031 . 1 . . . . 29 Lys CA . 26604 1 138 . 1 1 29 29 LYS CB C 13 31.953 0.020 . 1 . . . . 29 Lys CB . 26604 1 139 . 1 1 29 29 LYS N N 15 121.464 0.091 . 1 . . . . 29 Lys N . 26604 1 140 . 1 1 30 30 ILE H H 1 8.387 0.014 . 1 . . . . 30 Ile H . 26604 1 141 . 1 1 30 30 ILE C C 13 178.283 0.024 . 1 . . . . 30 Ile C . 26604 1 142 . 1 1 30 30 ILE CA C 13 65.672 0.069 . 1 . . . . 30 Ile CA . 26604 1 143 . 1 1 30 30 ILE CB C 13 35.433 0.030 . 1 . . . . 30 Ile CB . 26604 1 144 . 1 1 30 30 ILE N N 15 121.456 0.093 . 1 . . . . 30 Ile N . 26604 1 145 . 1 1 31 31 GLN H H 1 8.519 0.010 . 1 . . . . 31 Gln H . 26604 1 146 . 1 1 31 31 GLN C C 13 178.629 0.021 . 1 . . . . 31 Gln C . 26604 1 147 . 1 1 31 31 GLN CA C 13 59.152 0.050 . 1 . . . . 31 Gln CA . 26604 1 148 . 1 1 31 31 GLN CB C 13 26.750 0.027 . 1 . . . . 31 Gln CB . 26604 1 149 . 1 1 31 31 GLN N N 15 124.947 0.044 . 1 . . . . 31 Gln N . 26604 1 150 . 1 1 32 32 ASP H H 1 8.466 0.012 . 1 . . . . 32 Asp H . 26604 1 151 . 1 1 32 32 ASP C C 13 176.539 0.017 . 1 . . . . 32 Asp C . 26604 1 152 . 1 1 32 32 ASP CA C 13 55.742 0.021 . 1 . . . . 32 Asp CA . 26604 1 153 . 1 1 32 32 ASP CB C 13 40.861 0.024 . 1 . . . . 32 Asp CB . 26604 1 154 . 1 1 32 32 ASP N N 15 118.152 0.022 . 1 . . . . 32 Asp N . 26604 1 155 . 1 1 33 33 LYS H H 1 7.277 0.013 . 1 . . . . 33 Lys H . 26604 1 156 . 1 1 33 33 LYS C C 13 177.872 0.020 . 1 . . . . 33 Lys C . 26604 1 157 . 1 1 33 33 LYS CA C 13 58.256 0.045 . 1 . . . . 33 Lys CA . 26604 1 158 . 1 1 33 33 LYS CB C 13 33.145 0.024 . 1 . . . . 33 Lys CB . 26604 1 159 . 1 1 33 33 LYS N N 15 112.731 0.086 . 1 . . . . 33 Lys N . 26604 1 160 . 1 1 34 34 GLU H H 1 8.918 0.006 . 1 . . . . 34 Glu H . 26604 1 161 . 1 1 34 34 GLU C C 13 177.867 0.001 . 1 . . . . 34 Glu C . 26604 1 162 . 1 1 34 34 GLU CA C 13 54.817 0.014 . 1 . . . . 34 Glu CA . 26604 1 163 . 1 1 34 34 GLU CB C 13 31.465 0.019 . 1 . . . . 34 Glu CB . 26604 1 164 . 1 1 34 34 GLU N N 15 112.756 0.047 . 1 . . . . 34 Glu N . 26604 1 165 . 1 1 35 35 GLY H H 1 9.220 0.003 . 1 . . . . 35 Gly H . 26604 1 166 . 1 1 35 35 GLY C C 13 173.297 0.023 . 1 . . . . 35 Gly C . 26604 1 167 . 1 1 35 35 GLY CA C 13 45.054 0.042 . 1 . . . . 35 Gly CA . 26604 1 168 . 1 1 35 35 GLY N N 15 109.750 0.095 . 1 . . . . 35 Gly N . 26604 1 169 . 1 1 36 36 ILE H H 1 6.200 0.006 . 1 . . . . 36 Ile H . 26604 1 170 . 1 1 36 36 ILE C C 13 172.926 0.000 . 1 . . . . 36 Ile C . 26604 1 171 . 1 1 36 36 ILE CA C 13 57.421 0.000 . 1 . . . . 36 Ile CA . 26604 1 172 . 1 1 36 36 ILE CB C 13 38.919 0.010 . 1 . . . . 36 Ile CB . 26604 1 173 . 1 1 36 36 ILE N N 15 119.808 0.124 . 1 . . . . 36 Ile N . 26604 1 174 . 1 1 38 38 PRO C C 13 178.110 0.000 . 1 . . . . 38 Pro C . 26604 1 175 . 1 1 38 38 PRO CA C 13 65.912 0.000 . 1 . . . . 38 Pro CA . 26604 1 176 . 1 1 38 38 PRO CB C 13 32.079 0.000 . 1 . . . . 38 Pro CB . 26604 1 177 . 1 1 39 39 ASP H H 1 8.569 0.016 . 1 . . . . 39 Asp H . 26604 1 178 . 1 1 39 39 ASP C C 13 176.542 0.031 . 1 . . . . 39 Asp C . 26604 1 179 . 1 1 39 39 ASP CA C 13 55.054 0.044 . 1 . . . . 39 Asp CA . 26604 1 180 . 1 1 39 39 ASP CB C 13 38.800 0.011 . 1 . . . . 39 Asp CB . 26604 1 181 . 1 1 39 39 ASP N N 15 112.458 0.049 . 1 . . . . 39 Asp N . 26604 1 182 . 1 1 40 40 GLN H H 1 7.795 0.010 . 1 . . . . 40 Gln H . 26604 1 183 . 1 1 40 40 GLN C C 13 174.912 0.000 . 1 . . . . 40 Gln C . 26604 1 184 . 1 1 40 40 GLN CA C 13 55.071 0.029 . 1 . . . . 40 Gln CA . 26604 1 185 . 1 1 40 40 GLN CB C 13 28.600 0.033 . 1 . . . . 40 Gln CB . 26604 1 186 . 1 1 40 40 GLN N N 15 116.690 0.130 . 1 . . . . 40 Gln N . 26604 1 187 . 1 1 41 41 GLN H H 1 7.577 0.008 . 1 . . . . 41 Gln H . 26604 1 188 . 1 1 41 41 GLN C C 13 176.515 0.031 . 1 . . . . 41 Gln C . 26604 1 189 . 1 1 41 41 GLN CA C 13 55.496 0.042 . 1 . . . . 41 Gln CA . 26604 1 190 . 1 1 41 41 GLN CB C 13 31.227 0.079 . 1 . . . . 41 Gln CB . 26604 1 191 . 1 1 41 41 GLN N N 15 117.670 0.065 . 1 . . . . 41 Gln N . 26604 1 192 . 1 1 42 42 ARG H H 1 8.587 0.010 . 1 . . . . 42 Arg H . 26604 1 193 . 1 1 42 42 ARG C C 13 174.175 0.025 . 1 . . . . 42 Arg C . 26604 1 194 . 1 1 42 42 ARG CA C 13 54.434 0.046 . 1 . . . . 42 Arg CA . 26604 1 195 . 1 1 42 42 ARG CB C 13 30.771 0.103 . 1 . . . . 42 Arg CB . 26604 1 196 . 1 1 42 42 ARG N N 15 120.734 0.165 . 1 . . . . 42 Arg N . 26604 1 197 . 1 1 43 43 LEU H H 1 8.971 0.004 . 1 . . . . 43 Leu H . 26604 1 198 . 1 1 43 43 LEU C C 13 175.421 0.000 . 1 . . . . 43 Leu C . 26604 1 199 . 1 1 43 43 LEU CA C 13 52.330 0.033 . 1 . . . . 43 Leu CA . 26604 1 200 . 1 1 43 43 LEU CB C 13 44.412 0.011 . 1 . . . . 43 Leu CB . 26604 1 201 . 1 1 43 43 LEU N N 15 122.938 0.144 . 1 . . . . 43 Leu N . 26604 1 202 . 1 1 44 44 ILE H H 1 9.154 0.005 . 1 . . . . 44 Ile H . 26604 1 203 . 1 1 44 44 ILE C C 13 176.054 0.040 . 1 . . . . 44 Ile C . 26604 1 204 . 1 1 44 44 ILE CA C 13 58.664 0.070 . 1 . . . . 44 Ile CA . 26604 1 205 . 1 1 44 44 ILE CB C 13 41.291 0.007 . 1 . . . . 44 Ile CB . 26604 1 206 . 1 1 44 44 ILE N N 15 122.463 0.053 . 1 . . . . 44 Ile N . 26604 1 207 . 1 1 45 45 PHE H H 1 8.699 0.009 . 1 . . . . 45 Phe H . 26604 1 208 . 1 1 45 45 PHE C C 13 174.162 0.011 . 1 . . . . 45 Phe C . 26604 1 209 . 1 1 45 45 PHE CA C 13 58.902 0.032 . 1 . . . . 45 Phe CA . 26604 1 210 . 1 1 45 45 PHE CB C 13 42.978 0.012 . 1 . . . . 45 Phe CB . 26604 1 211 . 1 1 45 45 PHE N N 15 124.695 0.023 . 1 . . . . 45 Phe N . 26604 1 212 . 1 1 46 46 ALA H H 1 9.233 0.006 . 1 . . . . 46 Ala H . 26604 1 213 . 1 1 46 46 ALA C C 13 177.880 0.018 . 1 . . . . 46 Ala C . 26604 1 214 . 1 1 46 46 ALA CA C 13 51.402 0.013 . 1 . . . . 46 Ala CA . 26604 1 215 . 1 1 46 46 ALA CB C 13 15.920 0.144 . 1 . . . . 46 Ala CB . 26604 1 216 . 1 1 46 46 ALA N N 15 131.853 0.081 . 1 . . . . 46 Ala N . 26604 1 217 . 1 1 47 47 GLY H H 1 9.013 0.007 . 1 . . . . 47 Gly H . 26604 1 218 . 1 1 47 47 GLY C C 13 173.453 0.006 . 1 . . . . 47 Gly C . 26604 1 219 . 1 1 47 47 GLY CA C 13 45.066 0.006 . 1 . . . . 47 Gly CA . 26604 1 220 . 1 1 47 47 GLY N N 15 102.738 0.068 . 1 . . . . 47 Gly N . 26604 1 221 . 1 1 48 48 LYS H H 1 7.767 0.009 . 1 . . . . 48 Lys H . 26604 1 222 . 1 1 48 48 LYS C C 13 174.758 0.003 . 1 . . . . 48 Lys C . 26604 1 223 . 1 1 48 48 LYS CA C 13 53.761 0.013 . 1 . . . . 48 Lys CA . 26604 1 224 . 1 1 48 48 LYS CB C 13 33.748 0.003 . 1 . . . . 48 Lys CB . 26604 1 225 . 1 1 48 48 LYS N N 15 119.931 0.112 . 1 . . . . 48 Lys N . 26604 1 226 . 1 1 49 49 GLN H H 1 9.359 0.037 . 1 . . . . 49 Gln H . 26604 1 227 . 1 1 49 49 GLN C C 13 175.867 0.002 . 1 . . . . 49 Gln C . 26604 1 228 . 1 1 49 49 GLN CA C 13 55.605 0.002 . 1 . . . . 49 Gln CA . 26604 1 229 . 1 1 49 49 GLN CB C 13 27.459 0.052 . 1 . . . . 49 Gln CB . 26604 1 230 . 1 1 49 49 GLN N N 15 121.763 0.029 . 1 . . . . 49 Gln N . 26604 1 231 . 1 1 50 50 LEU H H 1 9.035 0.017 . 1 . . . . 50 Leu H . 26604 1 232 . 1 1 50 50 LEU C C 13 176.606 0.033 . 1 . . . . 50 Leu C . 26604 1 233 . 1 1 50 50 LEU CA C 13 54.057 0.100 . 1 . . . . 50 Leu CA . 26604 1 234 . 1 1 50 50 LEU CB C 13 39.510 0.027 . 1 . . . . 50 Leu CB . 26604 1 235 . 1 1 50 50 LEU N N 15 128.042 0.151 . 1 . . . . 50 Leu N . 26604 1 236 . 1 1 51 51 GLU H H 1 8.611 0.015 . 1 . . . . 51 Glu H . 26604 1 237 . 1 1 51 51 GLU C C 13 175.089 0.031 . 1 . . . . 51 Glu C . 26604 1 238 . 1 1 51 51 GLU CA C 13 55.559 0.019 . 1 . . . . 51 Glu CA . 26604 1 239 . 1 1 51 51 GLU CB C 13 31.186 0.132 . 1 . . . . 51 Glu CB . 26604 1 240 . 1 1 51 51 GLU N N 15 123.539 0.026 . 1 . . . . 51 Glu N . 26604 1 241 . 1 1 52 52 ASP H H 1 8.219 0.012 . 1 . . . . 52 Asp H . 26604 1 242 . 1 1 52 52 ASP C C 13 177.289 0.000 . 1 . . . . 52 Asp C . 26604 1 243 . 1 1 52 52 ASP CA C 13 55.483 0.000 . 1 . . . . 52 Asp CA . 26604 1 244 . 1 1 52 52 ASP N N 15 120.478 0.068 . 1 . . . . 52 Asp N . 26604 1 245 . 1 1 53 53 GLY C C 13 174.250 0.000 . 1 . . . . 53 Gly C . 26604 1 246 . 1 1 53 53 GLY CA C 13 44.387 0.000 . 1 . . . . 53 Gly CA . 26604 1 247 . 1 1 54 54 ARG H H 1 7.713 0.005 . 1 . . . . 54 Arg H . 26604 1 248 . 1 1 54 54 ARG C C 13 175.365 0.011 . 1 . . . . 54 Arg C . 26604 1 249 . 1 1 54 54 ARG CA C 13 53.511 0.037 . 1 . . . . 54 Arg CA . 26604 1 250 . 1 1 54 54 ARG CB C 13 31.546 0.066 . 1 . . . . 54 Arg CB . 26604 1 251 . 1 1 54 54 ARG N N 15 118.644 0.113 . 1 . . . . 54 Arg N . 26604 1 252 . 1 1 55 55 THR H H 1 8.981 0.010 . 1 . . . . 55 Thr H . 26604 1 253 . 1 1 55 55 THR C C 13 176.414 0.011 . 1 . . . . 55 Thr C . 26604 1 254 . 1 1 55 55 THR CA C 13 59.211 0.018 . 1 . . . . 55 Thr CA . 26604 1 255 . 1 1 55 55 THR CB C 13 72.003 0.072 . 1 . . . . 55 Thr CB . 26604 1 256 . 1 1 55 55 THR N N 15 109.051 0.053 . 1 . . . . 55 Thr N . 26604 1 257 . 1 1 56 56 LEU H H 1 8.045 0.004 . 1 . . . . 56 Leu H . 26604 1 258 . 1 1 56 56 LEU C C 13 180.331 0.010 . 1 . . . . 56 Leu C . 26604 1 259 . 1 1 56 56 LEU CA C 13 58.249 0.051 . 1 . . . . 56 Leu CA . 26604 1 260 . 1 1 56 56 LEU CB C 13 39.225 0.016 . 1 . . . . 56 Leu CB . 26604 1 261 . 1 1 56 56 LEU N N 15 117.588 0.056 . 1 . . . . 56 Leu N . 26604 1 262 . 1 1 57 57 SER H H 1 8.298 0.020 . 1 . . . . 57 Ser H . 26604 1 263 . 1 1 57 57 SER C C 13 178.224 0.009 . 1 . . . . 57 Ser C . 26604 1 264 . 1 1 57 57 SER CA C 13 61.073 0.097 . 1 . . . . 57 Ser CA . 26604 1 265 . 1 1 57 57 SER CB C 13 61.947 0.029 . 1 . . . . 57 Ser CB . 26604 1 266 . 1 1 57 57 SER N N 15 112.790 0.052 . 1 . . . . 57 Ser N . 26604 1 267 . 1 1 58 58 ASP H H 1 8.132 0.011 . 1 . . . . 58 Asp H . 26604 1 268 . 1 1 58 58 ASP C C 13 177.505 0.027 . 1 . . . . 58 Asp C . 26604 1 269 . 1 1 58 58 ASP CA C 13 57.165 0.049 . 1 . . . . 58 Asp CA . 26604 1 270 . 1 1 58 58 ASP CB C 13 39.404 0.009 . 1 . . . . 58 Asp CB . 26604 1 271 . 1 1 58 58 ASP N N 15 124.539 0.069 . 1 . . . . 58 Asp N . 26604 1 272 . 1 1 59 59 TYR H H 1 7.174 0.018 . 1 . . . . 59 Tyr H . 26604 1 273 . 1 1 59 59 TYR C C 13 174.386 0.002 . 1 . . . . 59 Tyr C . 26604 1 274 . 1 1 59 59 TYR CA C 13 58.526 0.025 . 1 . . . . 59 Tyr CA . 26604 1 275 . 1 1 59 59 TYR CB C 13 39.273 0.006 . 1 . . . . 59 Tyr CB . 26604 1 276 . 1 1 59 59 TYR N N 15 115.046 0.115 . 1 . . . . 59 Tyr N . 26604 1 277 . 1 1 60 60 ASN H H 1 8.343 0.004 . 1 . . . . 60 Asn H . 26604 1 278 . 1 1 60 60 ASN C C 13 173.077 0.011 . 1 . . . . 60 Asn C . 26604 1 279 . 1 1 60 60 ASN CA C 13 52.760 0.035 . 1 . . . . 60 Asn CA . 26604 1 280 . 1 1 60 60 ASN CB C 13 36.544 0.031 . 1 . . . . 60 Asn CB . 26604 1 281 . 1 1 60 60 ASN N N 15 117.952 0.032 . 1 . . . . 60 Asn N . 26604 1 282 . 1 1 61 61 ILE H H 1 7.438 0.011 . 1 . . . . 61 Ile H . 26604 1 283 . 1 1 61 61 ILE C C 13 174.938 0.004 . 1 . . . . 61 Ile C . 26604 1 284 . 1 1 61 61 ILE CA C 13 61.433 0.024 . 1 . . . . 61 Ile CA . 26604 1 285 . 1 1 61 61 ILE CB C 13 35.866 0.055 . 1 . . . . 61 Ile CB . 26604 1 286 . 1 1 61 61 ILE N N 15 117.452 0.050 . 1 . . . . 61 Ile N . 26604 1 287 . 1 1 62 62 GLN H H 1 9.512 0.018 . 1 . . . . 62 Gln H . 26604 1 288 . 1 1 62 62 GLN C C 13 176.567 0.021 . 1 . . . . 62 Gln C . 26604 1 289 . 1 1 62 62 GLN CA C 13 53.249 0.013 . 1 . . . . 62 Gln CA . 26604 1 290 . 1 1 62 62 GLN CB C 13 28.183 0.040 . 1 . . . . 62 Gln CB . 26604 1 291 . 1 1 62 62 GLN N N 15 126.875 0.062 . 1 . . . . 62 Gln N . 26604 1 292 . 1 1 63 63 LYS H H 1 8.266 0.006 . 1 . . . . 63 Lys H . 26604 1 293 . 1 1 63 63 LYS C C 13 174.017 0.001 . 1 . . . . 63 Lys C . 26604 1 294 . 1 1 63 63 LYS CA C 13 57.013 0.082 . 1 . . . . 63 Lys CA . 26604 1 295 . 1 1 63 63 LYS CB C 13 31.498 0.013 . 1 . . . . 63 Lys CB . 26604 1 296 . 1 1 63 63 LYS N N 15 119.483 0.055 . 1 . . . . 63 Lys N . 26604 1 297 . 1 1 64 64 GLU H H 1 9.241 0.014 . 1 . . . . 64 Glu H . 26604 1 298 . 1 1 64 64 GLU C C 13 174.403 0.032 . 1 . . . . 64 Glu C . 26604 1 299 . 1 1 64 64 GLU CA C 13 57.637 0.005 . 1 . . . . 64 Glu CA . 26604 1 300 . 1 1 64 64 GLU CB C 13 25.452 0.080 . 1 . . . . 64 Glu CB . 26604 1 301 . 1 1 64 64 GLU N N 15 110.013 0.088 . 1 . . . . 64 Glu N . 26604 1 302 . 1 1 65 65 SER H H 1 7.132 0.011 . 1 . . . . 65 Ser H . 26604 1 303 . 1 1 65 65 SER C C 13 171.434 0.020 . 1 . . . . 65 Ser C . 26604 1 304 . 1 1 65 65 SER CA C 13 59.857 0.048 . 1 . . . . 65 Ser CA . 26604 1 305 . 1 1 65 65 SER CB C 13 63.489 0.050 . 1 . . . . 65 Ser CB . 26604 1 306 . 1 1 65 65 SER N N 15 112.013 0.059 . 1 . . . . 65 Ser N . 26604 1 307 . 1 1 66 66 THR H H 1 9.259 0.008 . 1 . . . . 66 Thr H . 26604 1 308 . 1 1 66 66 THR C C 13 174.049 0.115 . 1 . . . . 66 Thr C . 26604 1 309 . 1 1 66 66 THR CA C 13 61.282 0.040 . 1 . . . . 66 Thr CA . 26604 1 310 . 1 1 66 66 THR CB C 13 67.735 0.074 . 1 . . . . 66 Thr CB . 26604 1 311 . 1 1 66 66 THR N N 15 120.146 0.072 . 1 . . . . 66 Thr N . 26604 1 312 . 1 1 67 67 LEU H H 1 8.984 0.012 . 1 . . . . 67 Leu H . 26604 1 313 . 1 1 67 67 LEU C C 13 175.482 0.015 . 1 . . . . 67 Leu C . 26604 1 314 . 1 1 67 67 LEU CA C 13 53.472 0.059 . 1 . . . . 67 Leu CA . 26604 1 315 . 1 1 67 67 LEU CB C 13 41.580 0.018 . 1 . . . . 67 Leu CB . 26604 1 316 . 1 1 67 67 LEU N N 15 123.851 0.099 . 1 . . . . 67 Leu N . 26604 1 317 . 1 1 68 68 HIS H H 1 8.907 0.007 . 1 . . . . 68 His H . 26604 1 318 . 1 1 68 68 HIS C C 13 173.445 0.006 . 1 . . . . 68 His C . 26604 1 319 . 1 1 68 68 HIS CA C 13 54.141 0.058 . 1 . . . . 68 His CA . 26604 1 320 . 1 1 68 68 HIS CB C 13 28.255 0.037 . 1 . . . . 68 His CB . 26604 1 321 . 1 1 68 68 HIS N N 15 118.003 0.046 . 1 . . . . 68 His N . 26604 1 322 . 1 1 69 69 LEU H H 1 8.358 0.011 . 1 . . . . 69 Leu H . 26604 1 323 . 1 1 69 69 LEU C C 13 175.051 0.006 . 1 . . . . 69 Leu C . 26604 1 324 . 1 1 69 69 LEU CA C 13 53.638 0.036 . 1 . . . . 69 Leu CA . 26604 1 325 . 1 1 69 69 LEU CB C 13 42.600 0.023 . 1 . . . . 69 Leu CB . 26604 1 326 . 1 1 69 69 LEU N N 15 125.094 0.031 . 1 . . . . 69 Leu N . 26604 1 327 . 1 1 70 70 VAL H H 1 9.240 0.027 . 1 . . . . 70 Val H . 26604 1 328 . 1 1 70 70 VAL C C 13 173.840 0.000 . 1 . . . . 70 Val C . 26604 1 329 . 1 1 70 70 VAL CA C 13 60.123 0.056 . 1 . . . . 70 Val CA . 26604 1 330 . 1 1 70 70 VAL CB C 13 33.654 0.018 . 1 . . . . 70 Val CB . 26604 1 331 . 1 1 70 70 VAL N N 15 126.744 0.443 . 1 . . . . 70 Val N . 26604 1 332 . 1 1 71 71 LEU H H 1 8.196 0.020 . 1 . . . . 71 Leu H . 26604 1 333 . 1 1 71 71 LEU CA C 13 53.462 0.000 . 1 . . . . 71 Leu CA . 26604 1 334 . 1 1 71 71 LEU CB C 13 41.764 0.019 . 1 . . . . 71 Leu CB . 26604 1 335 . 1 1 71 71 LEU N N 15 122.975 0.142 . 1 . . . . 71 Leu N . 26604 1 stop_ save_