data_51512 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51512 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments for the chromoshadow domain (residue 112-176) of human heterochromatin protein 1a (HP1a). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-08 _Entry.Accession_date 2022-07-08 _Entry.Last_release_date 2022-07-08 _Entry.Original_release_date 2022-07-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Cheenou Her . . . . 51512 2 Galia Debelouchina . . . . 51512 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Debelouchina lab; UCSD' . 51512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 51512 '15N chemical shifts' 62 51512 '1H chemical shifts' 62 51512 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 . . 2023-06-30 . original BMRB . 51512 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51512 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36537242 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular interactions underlying the phase separation of HP1a: role of phosphorylation, ligand and nucleic acid binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 50 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 12702 _Citation.Page_last 12722 _Citation.Year 2022 _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 Cheenou Her . . . . 51512 1 2 Tien Phan . M. . . 51512 1 3 Nina Jovic . . . . 51512 1 4 Utkarsh Kapoor . . . . 51512 1 5 Bryce Ackermann . E. . . 51512 1 6 Azamat Rizuan . . . . 51512 1 7 Young Kim . . . . 51512 1 8 Jeetain Mittal . . . . 51512 1 9 Galia Debelouchina . T. . . 51512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51512 _Assembly.ID 1 _Assembly.Name HP1a-CSD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 HP1a-CSD 1 $entity_1 . . yes native no no . . . 51512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51512 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SDIARGFERGLEPEKIIGAT DSCGDLMFLMKWKDTDEADL VLAKEANVKCPQIVIAFYEE RLTWHA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 1 111 SER . 51512 1 2 112 ASP . 51512 1 3 113 ILE . 51512 1 4 114 ALA . 51512 1 5 115 ARG . 51512 1 6 116 GLY . 51512 1 7 117 PHE . 51512 1 8 118 GLU . 51512 1 9 119 ARG . 51512 1 10 120 GLY . 51512 1 11 121 LEU . 51512 1 12 122 GLU . 51512 1 13 123 PRO . 51512 1 14 124 GLU . 51512 1 15 125 LYS . 51512 1 16 126 ILE . 51512 1 17 127 ILE . 51512 1 18 128 GLY . 51512 1 19 129 ALA . 51512 1 20 130 THR . 51512 1 21 131 ASP . 51512 1 22 132 SER . 51512 1 23 133 CYS . 51512 1 24 134 GLY . 51512 1 25 135 ASP . 51512 1 26 136 LEU . 51512 1 27 137 MET . 51512 1 28 138 PHE . 51512 1 29 139 LEU . 51512 1 30 140 MET . 51512 1 31 141 LYS . 51512 1 32 142 TRP . 51512 1 33 143 LYS . 51512 1 34 144 ASP . 51512 1 35 145 THR . 51512 1 36 146 ASP . 51512 1 37 147 GLU . 51512 1 38 148 ALA . 51512 1 39 149 ASP . 51512 1 40 150 LEU . 51512 1 41 151 VAL . 51512 1 42 152 LEU . 51512 1 43 153 ALA . 51512 1 44 154 LYS . 51512 1 45 155 GLU . 51512 1 46 156 ALA . 51512 1 47 157 ASN . 51512 1 48 158 VAL . 51512 1 49 159 LYS . 51512 1 50 160 CYS . 51512 1 51 161 PRO . 51512 1 52 162 GLN . 51512 1 53 163 ILE . 51512 1 54 164 VAL . 51512 1 55 165 ILE . 51512 1 56 166 ALA . 51512 1 57 167 PHE . 51512 1 58 168 TYR . 51512 1 59 169 GLU . 51512 1 60 170 GLU . 51512 1 61 171 ARG . 51512 1 62 172 LEU . 51512 1 63 173 THR . 51512 1 64 174 TRP . 51512 1 65 175 HIS . 51512 1 66 176 ALA . 51512 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 51512 1 . ASP 2 2 51512 1 . ILE 3 3 51512 1 . ALA 4 4 51512 1 . ARG 5 5 51512 1 . GLY 6 6 51512 1 . PHE 7 7 51512 1 . GLU 8 8 51512 1 . ARG 9 9 51512 1 . GLY 10 10 51512 1 . LEU 11 11 51512 1 . GLU 12 12 51512 1 . PRO 13 13 51512 1 . GLU 14 14 51512 1 . LYS 15 15 51512 1 . ILE 16 16 51512 1 . ILE 17 17 51512 1 . GLY 18 18 51512 1 . ALA 19 19 51512 1 . THR 20 20 51512 1 . ASP 21 21 51512 1 . SER 22 22 51512 1 . CYS 23 23 51512 1 . GLY 24 24 51512 1 . ASP 25 25 51512 1 . LEU 26 26 51512 1 . MET 27 27 51512 1 . PHE 28 28 51512 1 . LEU 29 29 51512 1 . MET 30 30 51512 1 . LYS 31 31 51512 1 . TRP 32 32 51512 1 . LYS 33 33 51512 1 . ASP 34 34 51512 1 . THR 35 35 51512 1 . ASP 36 36 51512 1 . GLU 37 37 51512 1 . ALA 38 38 51512 1 . ASP 39 39 51512 1 . LEU 40 40 51512 1 . VAL 41 41 51512 1 . LEU 42 42 51512 1 . ALA 43 43 51512 1 . LYS 44 44 51512 1 . GLU 45 45 51512 1 . ALA 46 46 51512 1 . ASN 47 47 51512 1 . VAL 48 48 51512 1 . LYS 49 49 51512 1 . CYS 50 50 51512 1 . PRO 51 51 51512 1 . GLN 52 52 51512 1 . ILE 53 53 51512 1 . VAL 54 54 51512 1 . ILE 55 55 51512 1 . ALA 56 56 51512 1 . PHE 57 57 51512 1 . TYR 58 58 51512 1 . GLU 59 59 51512 1 . GLU 60 60 51512 1 . ARG 61 61 51512 1 . LEU 62 62 51512 1 . THR 63 63 51512 1 . TRP 64 64 51512 1 . HIS 65 65 51512 1 . ALA 66 66 51512 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51512 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51512 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51512 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'pET (2B-T)' . . . 51512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51512 _Sample.ID 1 _Sample.Name HP1a-CSD _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium chloride' 'natural abundance' . . . . . . 75 . . mM . . . . 51512 1 2 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51512 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 51512 1 4 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51512 1 5 'Chromoshadow domain of human heterochromatin protein 1a (HP1a)' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 400 . . uM . . . . 51512 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 51512 _Sample_condition_list.ID 1 _Sample_condition_list.Name HP1a-CSD _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.2 . pH 51512 1 pressure 1 . atm 51512 1 temperature 310 . K 51512 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51512 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51512 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51512 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51512 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51512 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51512 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51512 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name HP1a-CSD _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 na na . . . . na 0 na indirect . . . . . . 51512 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51512 1 N 15 na na . . . . na 0 na indirect . . . . . . 51512 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51512 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name HP1a-CSD _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51512 1 2 '3D HNCACB' . . . 51512 1 3 '3D CBCA(CO)NH' . . . 51512 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51512 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ASP CA C 13 52.124 0.062 . . . . . . . 112 D CA . 51512 1 2 . 1 . 1 2 2 ASP CB C 13 38.551 0.054 . . . . . . . 112 D CB . 51512 1 3 . 1 . 1 3 3 ILE H H 1 7.984 0.002 . . . . . . . 113 I H . 51512 1 4 . 1 . 1 3 3 ILE CA C 13 58.533 0.039 . . . . . . . 113 I CA . 51512 1 5 . 1 . 1 3 3 ILE CB C 13 36.517 0.082 . . . . . . . 113 I CB . 51512 1 6 . 1 . 1 3 3 ILE N N 15 119.010 0.017 . . . . . . . 113 I N . 51512 1 7 . 1 . 1 4 4 ALA H H 1 8.148 0.001 . . . . . . . 114 A H . 51512 1 8 . 1 . 1 4 4 ALA CA C 13 49.374 0.046 . . . . . . . 114 A CA . 51512 1 9 . 1 . 1 4 4 ALA CB C 13 16.040 0.002 . . . . . . . 114 A CB . 51512 1 10 . 1 . 1 4 4 ALA N N 15 127.234 0.013 . . . . . . . 114 A N . 51512 1 11 . 1 . 1 5 5 ARG H H 1 8.324 0.001 . . . . . . . 115 R H . 51512 1 12 . 1 . 1 5 5 ARG CA C 13 52.551 0.054 . . . . . . . 115 R CA . 51512 1 13 . 1 . 1 5 5 ARG CB C 13 29.428 0.023 . . . . . . . 115 R CB . 51512 1 14 . 1 . 1 5 5 ARG N N 15 120.329 0.009 . . . . . . . 115 R N . 51512 1 15 . 1 . 1 6 6 GLY H H 1 8.696 0.001 . . . . . . . 116 G H . 51512 1 16 . 1 . 1 6 6 GLY CA C 13 44.906 0.123 . . . . . . . 116 G CA . 51512 1 17 . 1 . 1 6 6 GLY N N 15 108.360 0.020 . . . . . . . 116 G N . 51512 1 18 . 1 . 1 7 7 PHE H H 1 9.429 0.002 . . . . . . . 117 F H . 51512 1 19 . 1 . 1 7 7 PHE CA C 13 59.225 0.037 . . . . . . . 117 F CA . 51512 1 20 . 1 . 1 7 7 PHE CB C 13 35.476 0.038 . . . . . . . 117 F CB . 51512 1 21 . 1 . 1 7 7 PHE N N 15 122.888 0.023 . . . . . . . 117 F N . 51512 1 22 . 1 . 1 8 8 GLU H H 1 8.297 0.002 . . . . . . . 118 E H . 51512 1 23 . 1 . 1 8 8 GLU CA C 13 55.577 0.029 . . . . . . . 118 E CA . 51512 1 24 . 1 . 1 8 8 GLU CB C 13 26.365 0.053 . . . . . . . 118 E CB . 51512 1 25 . 1 . 1 8 8 GLU N N 15 119.056 0.000 . . . . . . . 118 E N . 51512 1 26 . 1 . 1 9 9 ARG H H 1 7.276 0.001 . . . . . . . 119 R H . 51512 1 27 . 1 . 1 9 9 ARG CA C 13 55.549 0.061 . . . . . . . 119 R CA . 51512 1 28 . 1 . 1 9 9 ARG CB C 13 27.436 0.029 . . . . . . . 119 R CB . 51512 1 29 . 1 . 1 9 9 ARG N N 15 115.993 0.015 . . . . . . . 119 R N . 51512 1 30 . 1 . 1 10 10 GLY H H 1 7.474 0.001 . . . . . . . 120 G H . 51512 1 31 . 1 . 1 10 10 GLY CA C 13 43.197 0.168 . . . . . . . 120 G CA . 51512 1 32 . 1 . 1 10 10 GLY N N 15 104.586 0.052 . . . . . . . 120 G N . 51512 1 33 . 1 . 1 11 11 LEU H H 1 7.549 0.002 . . . . . . . 121 L H . 51512 1 34 . 1 . 1 11 11 LEU CA C 13 50.184 0.108 . . . . . . . 121 L CA . 51512 1 35 . 1 . 1 11 11 LEU CB C 13 39.500 0.041 . . . . . . . 121 L CB . 51512 1 36 . 1 . 1 11 11 LEU N N 15 119.890 0.010 . . . . . . . 121 L N . 51512 1 37 . 1 . 1 12 12 GLU H H 1 9.026 0.001 . . . . . . . 122 E H . 51512 1 38 . 1 . 1 12 12 GLU CA C 13 51.369 0.000 . . . . . . . 122 E CA . 51512 1 39 . 1 . 1 12 12 GLU CB C 13 27.888 0.000 . . . . . . . 122 E CB . 51512 1 40 . 1 . 1 12 12 GLU N N 15 122.361 0.020 . . . . . . . 122 E N . 51512 1 41 . 1 . 1 13 13 PRO CA C 13 61.474 0.108 . . . . . . . 123 P CA . 51512 1 42 . 1 . 1 13 13 PRO CB C 13 30.509 0.023 . . . . . . . 123 P CB . 51512 1 43 . 1 . 1 14 14 GLU H H 1 8.815 0.001 . . . . . . . 124 E H . 51512 1 44 . 1 . 1 14 14 GLU CA C 13 55.002 0.045 . . . . . . . 124 E CA . 51512 1 45 . 1 . 1 14 14 GLU CB C 13 30.192 0.064 . . . . . . . 124 E CB . 51512 1 46 . 1 . 1 14 14 GLU N N 15 121.451 0.038 . . . . . . . 124 E N . 51512 1 47 . 1 . 1 15 15 LYS H H 1 7.604 0.002 . . . . . . . 125 K H . 51512 1 48 . 1 . 1 15 15 LYS CA C 13 53.138 0.116 . . . . . . . 125 K CA . 51512 1 49 . 1 . 1 15 15 LYS CB C 13 32.694 0.078 . . . . . . . 125 K CB . 51512 1 50 . 1 . 1 15 15 LYS N N 15 114.068 0.028 . . . . . . . 125 K N . 51512 1 51 . 1 . 1 16 16 ILE H H 1 8.124 0.001 . . . . . . . 126 I H . 51512 1 52 . 1 . 1 16 16 ILE CA C 13 58.560 0.072 . . . . . . . 126 I CA . 51512 1 53 . 1 . 1 16 16 ILE CB C 13 35.968 0.078 . . . . . . . 126 I CB . 51512 1 54 . 1 . 1 16 16 ILE N N 15 124.155 0.015 . . . . . . . 126 I N . 51512 1 55 . 1 . 1 17 17 ILE H H 1 8.704 0.001 . . . . . . . 127 I H . 51512 1 56 . 1 . 1 17 17 ILE CA C 13 58.514 0.035 . . . . . . . 127 I CA . 51512 1 57 . 1 . 1 17 17 ILE CB C 13 35.945 0.021 . . . . . . . 127 I CB . 51512 1 58 . 1 . 1 17 17 ILE N N 15 120.251 0.009 . . . . . . . 127 I N . 51512 1 59 . 1 . 1 18 18 GLY H H 1 7.213 0.002 . . . . . . . 128 G H . 51512 1 60 . 1 . 1 18 18 GLY CA C 13 42.714 0.012 . . . . . . . 128 G CA . 51512 1 61 . 1 . 1 18 18 GLY N N 15 108.071 0.023 . . . . . . . 128 G N . 51512 1 62 . 1 . 1 19 19 ALA H H 1 8.580 0.001 . . . . . . . 129 A H . 51512 1 63 . 1 . 1 19 19 ALA CA C 13 48.502 0.021 . . . . . . . 129 A CA . 51512 1 64 . 1 . 1 19 19 ALA CB C 13 20.099 0.049 . . . . . . . 129 A CB . 51512 1 65 . 1 . 1 19 19 ALA N N 15 122.305 0.000 . . . . . . . 129 A N . 51512 1 66 . 1 . 1 20 20 THR H H 1 8.818 0.001 . . . . . . . 130 T H . 51512 1 67 . 1 . 1 20 20 THR CA C 13 58.071 0.055 . . . . . . . 130 T CA . 51512 1 68 . 1 . 1 20 20 THR CB C 13 67.769 0.053 . . . . . . . 130 T CB . 51512 1 69 . 1 . 1 20 20 THR N N 15 114.676 0.010 . . . . . . . 130 T N . 51512 1 70 . 1 . 1 21 21 ASP H H 1 8.260 0.002 . . . . . . . 131 D H . 51512 1 71 . 1 . 1 21 21 ASP CA C 13 50.496 0.152 . . . . . . . 131 D CA . 51512 1 72 . 1 . 1 21 21 ASP CB C 13 39.342 0.011 . . . . . . . 131 D CB . 51512 1 73 . 1 . 1 21 21 ASP N N 15 125.526 0.011 . . . . . . . 131 D N . 51512 1 74 . 1 . 1 22 22 SER H H 1 8.464 0.001 . . . . . . . 132 S H . 51512 1 75 . 1 . 1 22 22 SER CA C 13 56.803 0.120 . . . . . . . 132 S CA . 51512 1 76 . 1 . 1 22 22 SER CB C 13 61.094 0.114 . . . . . . . 132 S CB . 51512 1 77 . 1 . 1 22 22 SER N N 15 117.749 0.015 . . . . . . . 132 S N . 51512 1 78 . 1 . 1 23 23 CYS H H 1 8.940 0.003 . . . . . . . 133 C H . 51512 1 79 . 1 . 1 23 23 CYS CA C 13 56.698 0.088 . . . . . . . 133 C CA . 51512 1 80 . 1 . 1 23 23 CYS CB C 13 24.236 0.049 . . . . . . . 133 C CB . 51512 1 81 . 1 . 1 23 23 CYS N N 15 120.413 0.023 . . . . . . . 133 C N . 51512 1 82 . 1 . 1 24 24 GLY H H 1 8.367 0.002 . . . . . . . 134 G H . 51512 1 83 . 1 . 1 24 24 GLY CA C 13 42.823 0.083 . . . . . . . 134 G CA . 51512 1 84 . 1 . 1 24 24 GLY N N 15 109.199 0.019 . . . . . . . 134 G N . 51512 1 85 . 1 . 1 25 25 ASP H H 1 7.655 0.001 . . . . . . . 135 D H . 51512 1 86 . 1 . 1 25 25 ASP CA C 13 50.979 0.082 . . . . . . . 135 D CA . 51512 1 87 . 1 . 1 25 25 ASP CB C 13 40.475 0.086 . . . . . . . 135 D CB . 51512 1 88 . 1 . 1 25 25 ASP N N 15 120.547 0.013 . . . . . . . 135 D N . 51512 1 89 . 1 . 1 26 26 LEU H H 1 8.318 0.003 . . . . . . . 136 L H . 51512 1 90 . 1 . 1 26 26 LEU CA C 13 53.361 0.104 . . . . . . . 136 L CA . 51512 1 91 . 1 . 1 26 26 LEU CB C 13 38.653 0.170 . . . . . . . 136 L CB . 51512 1 92 . 1 . 1 26 26 LEU N N 15 123.499 0.040 . . . . . . . 136 L N . 51512 1 93 . 1 . 1 27 27 MET H H 1 8.860 0.002 . . . . . . . 137 M H . 51512 1 94 . 1 . 1 27 27 MET CA C 13 51.347 0.042 . . . . . . . 137 M CA . 51512 1 95 . 1 . 1 27 27 MET CB C 13 33.911 0.047 . . . . . . . 137 M CB . 51512 1 96 . 1 . 1 27 27 MET N N 15 125.880 0.016 . . . . . . . 137 M N . 51512 1 97 . 1 . 1 28 28 PHE H H 1 8.971 0.001 . . . . . . . 138 F H . 51512 1 98 . 1 . 1 28 28 PHE CA C 13 51.181 0.122 . . . . . . . 138 F CA . 51512 1 99 . 1 . 1 28 28 PHE CB C 13 39.487 0.040 . . . . . . . 138 F CB . 51512 1 100 . 1 . 1 28 28 PHE N N 15 116.983 0.019 . . . . . . . 138 F N . 51512 1 101 . 1 . 1 29 29 LEU H H 1 8.310 0.002 . . . . . . . 139 L H . 51512 1 102 . 1 . 1 29 29 LEU CA C 13 51.415 0.038 . . . . . . . 139 L CA . 51512 1 103 . 1 . 1 29 29 LEU CB C 13 38.556 0.105 . . . . . . . 139 L CB . 51512 1 104 . 1 . 1 29 29 LEU N N 15 124.118 0.000 . . . . . . . 139 L N . 51512 1 105 . 1 . 1 30 30 MET H H 1 8.907 0.001 . . . . . . . 140 M H . 51512 1 106 . 1 . 1 30 30 MET CA C 13 51.183 0.131 . . . . . . . 140 M CA . 51512 1 107 . 1 . 1 30 30 MET CB C 13 31.110 0.040 . . . . . . . 140 M CB . 51512 1 108 . 1 . 1 30 30 MET N N 15 130.250 0.027 . . . . . . . 140 M N . 51512 1 109 . 1 . 1 31 31 LYS H H 1 8.522 0.002 . . . . . . . 141 K H . 51512 1 110 . 1 . 1 31 31 LYS CA C 13 52.263 0.170 . . . . . . . 141 K CA . 51512 1 111 . 1 . 1 31 31 LYS CB C 13 31.073 0.065 . . . . . . . 141 K CB . 51512 1 112 . 1 . 1 31 31 LYS N N 15 126.457 0.005 . . . . . . . 141 K N . 51512 1 113 . 1 . 1 32 32 TRP H H 1 8.181 0.001 . . . . . . . 142 W H . 51512 1 114 . 1 . 1 32 32 TRP CA C 13 51.892 0.097 . . . . . . . 142 W CA . 51512 1 115 . 1 . 1 32 32 TRP CB C 13 28.523 0.017 . . . . . . . 142 W CB . 51512 1 116 . 1 . 1 32 32 TRP N N 15 129.984 0.007 . . . . . . . 142 W N . 51512 1 117 . 1 . 1 33 33 LYS H H 1 9.130 0.001 . . . . . . . 143 K H . 51512 1 118 . 1 . 1 33 33 LYS CA C 13 55.479 0.098 . . . . . . . 143 K CA . 51512 1 119 . 1 . 1 33 33 LYS CB C 13 30.320 0.029 . . . . . . . 143 K CB . 51512 1 120 . 1 . 1 33 33 LYS N N 15 122.366 0.022 . . . . . . . 143 K N . 51512 1 121 . 1 . 1 34 34 ASP H H 1 9.124 0.001 . . . . . . . 144 D H . 51512 1 122 . 1 . 1 34 34 ASP CA C 13 53.954 0.031 . . . . . . . 144 D CA . 51512 1 123 . 1 . 1 34 34 ASP CB C 13 36.745 0.087 . . . . . . . 144 D CB . 51512 1 124 . 1 . 1 34 34 ASP N N 15 118.120 0.021 . . . . . . . 144 D N . 51512 1 125 . 1 . 1 35 35 THR H H 1 7.563 0.001 . . . . . . . 145 T H . 51512 1 126 . 1 . 1 35 35 THR CA C 13 57.714 0.120 . . . . . . . 145 T CA . 51512 1 127 . 1 . 1 35 35 THR CB C 13 67.683 0.011 . . . . . . . 145 T CB . 51512 1 128 . 1 . 1 35 35 THR N N 15 111.526 0.017 . . . . . . . 145 T N . 51512 1 129 . 1 . 1 36 36 ASP H H 1 8.558 0.001 . . . . . . . 146 D H . 51512 1 130 . 1 . 1 36 36 ASP CA C 13 52.524 0.050 . . . . . . . 146 D CA . 51512 1 131 . 1 . 1 36 36 ASP CB C 13 38.428 0.047 . . . . . . . 146 D CB . 51512 1 132 . 1 . 1 36 36 ASP N N 15 124.519 0.012 . . . . . . . 146 D N . 51512 1 133 . 1 . 1 37 37 GLU H H 1 8.166 0.002 . . . . . . . 147 E H . 51512 1 134 . 1 . 1 37 37 GLU CA C 13 54.385 0.027 . . . . . . . 147 E CA . 51512 1 135 . 1 . 1 37 37 GLU CB C 13 28.537 0.020 . . . . . . . 147 E CB . 51512 1 136 . 1 . 1 37 37 GLU N N 15 120.529 0.023 . . . . . . . 147 E N . 51512 1 137 . 1 . 1 38 38 ALA H H 1 8.060 0.001 . . . . . . . 148 A H . 51512 1 138 . 1 . 1 38 38 ALA CA C 13 48.464 0.099 . . . . . . . 148 A CA . 51512 1 139 . 1 . 1 38 38 ALA CB C 13 18.940 0.017 . . . . . . . 148 A CB . 51512 1 140 . 1 . 1 38 38 ALA N N 15 125.037 0.008 . . . . . . . 148 A N . 51512 1 141 . 1 . 1 39 39 ASP H H 1 8.219 0.001 . . . . . . . 149 D H . 51512 1 142 . 1 . 1 39 39 ASP CA C 13 50.241 0.113 . . . . . . . 149 D CA . 51512 1 143 . 1 . 1 39 39 ASP CB C 13 44.028 0.046 . . . . . . . 149 D CB . 51512 1 144 . 1 . 1 39 39 ASP N N 15 117.638 0.020 . . . . . . . 149 D N . 51512 1 145 . 1 . 1 40 40 LEU H H 1 8.502 0.002 . . . . . . . 150 L H . 51512 1 146 . 1 . 1 40 40 LEU CA C 13 52.551 0.026 . . . . . . . 150 L CA . 51512 1 147 . 1 . 1 40 40 LEU CB C 13 40.580 0.220 . . . . . . . 150 L CB . 51512 1 148 . 1 . 1 40 40 LEU N N 15 121.265 0.000 . . . . . . . 150 L N . 51512 1 149 . 1 . 1 41 41 VAL H H 1 9.203 0.001 . . . . . . . 151 V H . 51512 1 150 . 1 . 1 41 41 VAL CA C 13 55.706 0.017 . . . . . . . 151 V CA . 51512 1 151 . 1 . 1 41 41 VAL CB C 13 32.643 0.088 . . . . . . . 151 V CB . 51512 1 152 . 1 . 1 41 41 VAL N N 15 115.173 0.008 . . . . . . . 151 V N . 51512 1 153 . 1 . 1 42 42 LEU H H 1 9.411 0.001 . . . . . . . 152 L H . 51512 1 154 . 1 . 1 42 42 LEU CA C 13 53.071 0.073 . . . . . . . 152 L CA . 51512 1 155 . 1 . 1 42 42 LEU CB C 13 40.032 0.146 . . . . . . . 152 L CB . 51512 1 156 . 1 . 1 42 42 LEU N N 15 124.164 0.020 . . . . . . . 152 L N . 51512 1 157 . 1 . 1 43 43 ALA H H 1 8.742 0.001 . . . . . . . 153 A H . 51512 1 158 . 1 . 1 43 43 ALA CA C 13 53.309 0.179 . . . . . . . 153 A CA . 51512 1 159 . 1 . 1 43 43 ALA CB C 13 14.951 0.042 . . . . . . . 153 A CB . 51512 1 160 . 1 . 1 43 43 ALA N N 15 129.749 0.012 . . . . . . . 153 A N . 51512 1 161 . 1 . 1 44 44 LYS H H 1 8.451 0.001 . . . . . . . 154 K H . 51512 1 162 . 1 . 1 44 44 LYS CA C 13 56.534 0.036 . . . . . . . 154 K CA . 51512 1 163 . 1 . 1 44 44 LYS CB C 13 29.622 0.122 . . . . . . . 154 K CB . 51512 1 164 . 1 . 1 44 44 LYS N N 15 112.509 0.000 . . . . . . . 154 K N . 51512 1 165 . 1 . 1 45 45 GLU H H 1 6.937 0.002 . . . . . . . 155 E H . 51512 1 166 . 1 . 1 45 45 GLU CA C 13 55.853 0.103 . . . . . . . 155 E CA . 51512 1 167 . 1 . 1 45 45 GLU CB C 13 28.061 0.053 . . . . . . . 155 E CB . 51512 1 168 . 1 . 1 45 45 GLU N N 15 116.504 0.021 . . . . . . . 155 E N . 51512 1 169 . 1 . 1 46 46 ALA H H 1 8.343 0.001 . . . . . . . 156 A H . 51512 1 170 . 1 . 1 46 46 ALA CA C 13 52.819 0.083 . . . . . . . 156 A CA . 51512 1 171 . 1 . 1 46 46 ALA CB C 13 15.103 0.022 . . . . . . . 156 A CB . 51512 1 172 . 1 . 1 46 46 ALA N N 15 123.608 0.011 . . . . . . . 156 A N . 51512 1 173 . 1 . 1 47 47 ASN H H 1 9.325 0.001 . . . . . . . 157 N H . 51512 1 174 . 1 . 1 47 47 ASN CA C 13 53.626 0.066 . . . . . . . 157 N CA . 51512 1 175 . 1 . 1 47 47 ASN CB C 13 35.784 0.070 . . . . . . . 157 N CB . 51512 1 176 . 1 . 1 47 47 ASN N N 15 114.956 0.021 . . . . . . . 157 N N . 51512 1 177 . 1 . 1 48 48 VAL H H 1 6.681 0.001 . . . . . . . 158 V H . 51512 1 178 . 1 . 1 48 48 VAL CA C 13 60.611 0.043 . . . . . . . 158 V CA . 51512 1 179 . 1 . 1 48 48 VAL CB C 13 30.025 0.050 . . . . . . . 158 V CB . 51512 1 180 . 1 . 1 48 48 VAL N N 15 110.052 0.030 . . . . . . . 158 V N . 51512 1 181 . 1 . 1 49 49 LYS H H 1 8.279 0.001 . . . . . . . 159 K H . 51512 1 182 . 1 . 1 49 49 LYS CA C 13 56.181 0.139 . . . . . . . 159 K CA . 51512 1 183 . 1 . 1 49 49 LYS CB C 13 31.303 0.097 . . . . . . . 159 K CB . 51512 1 184 . 1 . 1 49 49 LYS N N 15 120.461 0.023 . . . . . . . 159 K N . 51512 1 185 . 1 . 1 50 50 CYS H H 1 9.150 0.002 . . . . . . . 160 C H . 51512 1 186 . 1 . 1 50 50 CYS CA C 13 51.317 0.000 . . . . . . . 160 C CA . 51512 1 187 . 1 . 1 50 50 CYS CB C 13 25.717 0.000 . . . . . . . 160 C CB . 51512 1 188 . 1 . 1 50 50 CYS N N 15 113.364 0.013 . . . . . . . 160 C N . 51512 1 189 . 1 . 1 51 51 PRO CA C 13 62.788 0.123 . . . . . . . 161 P CA . 51512 1 190 . 1 . 1 51 51 PRO CB C 13 28.647 0.018 . . . . . . . 161 P CB . 51512 1 191 . 1 . 1 52 52 GLN H H 1 8.883 0.002 . . . . . . . 162 Q H . 51512 1 192 . 1 . 1 52 52 GLN CA C 13 55.709 0.147 . . . . . . . 162 Q CA . 51512 1 193 . 1 . 1 52 52 GLN CB C 13 23.946 0.006 . . . . . . . 162 Q CB . 51512 1 194 . 1 . 1 52 52 GLN N N 15 113.245 0.018 . . . . . . . 162 Q N . 51512 1 195 . 1 . 1 53 53 ILE H H 1 7.324 0.001 . . . . . . . 163 I H . 51512 1 196 . 1 . 1 53 53 ILE CA C 13 61.109 0.082 . . . . . . . 163 I CA . 51512 1 197 . 1 . 1 53 53 ILE CB C 13 34.520 0.102 . . . . . . . 163 I CB . 51512 1 198 . 1 . 1 53 53 ILE N N 15 122.418 0.018 . . . . . . . 163 I N . 51512 1 199 . 1 . 1 54 54 VAL H H 1 7.229 0.001 . . . . . . . 164 V H . 51512 1 200 . 1 . 1 54 54 VAL CA C 13 64.459 0.143 . . . . . . . 164 V CA . 51512 1 201 . 1 . 1 54 54 VAL CB C 13 29.476 0.117 . . . . . . . 164 V CB . 51512 1 202 . 1 . 1 54 54 VAL N N 15 122.642 0.009 . . . . . . . 164 V N . 51512 1 203 . 1 . 1 55 55 ILE H H 1 8.666 0.002 . . . . . . . 165 I H . 51512 1 204 . 1 . 1 55 55 ILE CA C 13 64.902 0.112 . . . . . . . 165 I CA . 51512 1 205 . 1 . 1 55 55 ILE CB C 13 35.710 0.120 . . . . . . . 165 I CB . 51512 1 206 . 1 . 1 55 55 ILE N N 15 118.608 0.027 . . . . . . . 165 I N . 51512 1 207 . 1 . 1 56 56 ALA H H 1 7.597 0.002 . . . . . . . 166 A H . 51512 1 208 . 1 . 1 56 56 ALA CA C 13 52.678 0.053 . . . . . . . 166 A CA . 51512 1 209 . 1 . 1 56 56 ALA CB C 13 15.142 0.014 . . . . . . . 166 A CB . 51512 1 210 . 1 . 1 56 56 ALA N N 15 119.363 0.013 . . . . . . . 166 A N . 51512 1 211 . 1 . 1 57 57 PHE H H 1 7.246 0.001 . . . . . . . 167 F H . 51512 1 212 . 1 . 1 57 57 PHE CA C 13 58.026 0.029 . . . . . . . 167 F CA . 51512 1 213 . 1 . 1 57 57 PHE CB C 13 36.098 0.063 . . . . . . . 167 F CB . 51512 1 214 . 1 . 1 57 57 PHE N N 15 118.463 0.019 . . . . . . . 167 F N . 51512 1 215 . 1 . 1 58 58 TYR H H 1 7.703 0.003 . . . . . . . 168 Y H . 51512 1 216 . 1 . 1 58 58 TYR CA C 13 58.154 0.099 . . . . . . . 168 Y CA . 51512 1 217 . 1 . 1 58 58 TYR CB C 13 34.035 0.022 . . . . . . . 168 Y CB . 51512 1 218 . 1 . 1 58 58 TYR N N 15 119.509 0.043 . . . . . . . 168 Y N . 51512 1 219 . 1 . 1 59 59 GLU H H 1 8.964 0.001 . . . . . . . 169 E H . 51512 1 220 . 1 . 1 59 59 GLU CA C 13 57.029 0.027 . . . . . . . 169 E CA . 51512 1 221 . 1 . 1 59 59 GLU CB C 13 27.387 0.078 . . . . . . . 169 E CB . 51512 1 222 . 1 . 1 59 59 GLU N N 15 118.475 0.015 . . . . . . . 169 E N . 51512 1 223 . 1 . 1 60 60 GLU H H 1 7.531 0.001 . . . . . . . 170 E H . 51512 1 224 . 1 . 1 60 60 GLU CA C 13 55.743 0.055 . . . . . . . 170 E CA . 51512 1 225 . 1 . 1 60 60 GLU CB C 13 26.989 0.029 . . . . . . . 170 E CB . 51512 1 226 . 1 . 1 60 60 GLU N N 15 117.997 0.000 . . . . . . . 170 E N . 51512 1 227 . 1 . 1 61 61 ARG H H 1 7.468 0.001 . . . . . . . 171 R H . 51512 1 228 . 1 . 1 61 61 ARG CA C 13 53.673 0.309 . . . . . . . 171 R CA . 51512 1 229 . 1 . 1 61 61 ARG CB C 13 27.438 0.067 . . . . . . . 171 R CB . 51512 1 230 . 1 . 1 61 61 ARG N N 15 116.793 0.014 . . . . . . . 171 R N . 51512 1 231 . 1 . 1 62 62 LEU H H 1 7.810 0.003 . . . . . . . 172 L H . 51512 1 232 . 1 . 1 62 62 LEU CA C 13 53.426 0.106 . . . . . . . 172 L CA . 51512 1 233 . 1 . 1 62 62 LEU CB C 13 38.944 0.036 . . . . . . . 172 L CB . 51512 1 234 . 1 . 1 62 62 LEU N N 15 120.210 0.021 . . . . . . . 172 L N . 51512 1 235 . 1 . 1 63 63 THR H H 1 7.708 0.003 . . . . . . . 173 T H . 51512 1 236 . 1 . 1 63 63 THR CA C 13 59.709 0.090 . . . . . . . 173 T CA . 51512 1 237 . 1 . 1 63 63 THR CB C 13 67.495 0.015 . . . . . . . 173 T CB . 51512 1 238 . 1 . 1 63 63 THR N N 15 112.591 0.064 . . . . . . . 173 T N . 51512 1 239 . 1 . 1 64 64 TRP H H 1 7.998 0.002 . . . . . . . 174 W H . 51512 1 240 . 1 . 1 64 64 TRP CA C 13 54.596 0.134 . . . . . . . 174 W CA . 51512 1 241 . 1 . 1 64 64 TRP CB C 13 26.893 0.040 . . . . . . . 174 W CB . 51512 1 242 . 1 . 1 64 64 TRP N N 15 121.747 0.015 . . . . . . . 174 W N . 51512 1 243 . 1 . 1 65 65 HIS H H 1 7.724 0.001 . . . . . . . 175 H H . 51512 1 244 . 1 . 1 65 65 HIS CA C 13 52.590 0.222 . . . . . . . 175 H CA . 51512 1 245 . 1 . 1 65 65 HIS CB C 13 27.186 0.050 . . . . . . . 175 H CB . 51512 1 246 . 1 . 1 65 65 HIS N N 15 119.890 0.025 . . . . . . . 175 H N . 51512 1 247 . 1 . 1 66 66 ALA H H 1 8.028 0.006 . . . . . . . 176 A H . 51512 1 248 . 1 . 1 66 66 ALA CA C 13 51.315 0.000 . . . . . . . 176 A CA . 51512 1 249 . 1 . 1 66 66 ALA CB C 13 17.201 0.000 . . . . . . . 176 A CB . 51512 1 250 . 1 . 1 66 66 ALA N N 15 130.768 0.020 . . . . . . . 176 A N . 51512 1 stop_ save_