data_52728 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52728 _Entry.Title ; Backbone Chemical Shift Assignments of CaV1.4 PCRD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-27 _Entry.Accession_date 2024-11-27 _Entry.Last_release_date 2024-11-27 _Entry.Original_release_date 2024-11-27 _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 Effibe Ahoulou . O. . . 52728 2 Deepak Yadav . K. . . 52728 3 David Anderson . E. . . 52728 4 James Ames . B. . . 52728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 122 52728 '15N chemical shifts' 35 52728 '1H chemical shifts' 137 52728 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 . . 2025-11-20 . original BMRB . 52728 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52728 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40238689 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; L-Type Voltage-Gated Ca2+ Channel C-Terminal Proximal and Distal Domains (PCRD and DCRD) Bind to the IQ-Motif and May Modulate Channel Function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 1933 _Citation.Page_last 1942 _Citation.Year 2025 _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 'Deepak Kumar' Yadav D. K. . . 52728 1 2 Effibe Ahoulou E. O. . . 52728 1 3 David Anderson D. E. . . 52728 1 4 Aritra Bej A. . . . 52728 1 5 Johannes Hell J. W. . . 52728 1 6 James Ames J. B. . . 52728 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CaV1.4, voltage-gated calcium channel' 52728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52728 _Assembly.ID 1 _Assembly.Name PCRD _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 9129 _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 PCRD 1 $entity_1 . . yes native no no . . . 52728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52728 _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 ; ALQAGLRSLQDLGPEMRQAL TCDTEEEEEEGQEGVEEEDE KDLETNKATMVSQPSARRGS GIS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'First residue (A) has residue number 1616. The final residue number is 1678.' _Entity.Polymer_author_seq_details 'The sequence corresponds to the CaV1.4 proximal C-terminal regulatory domain (called PCRD).' _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 63 _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 1616 ALA . 52728 1 2 1617 LEU . 52728 1 3 1618 GLN . 52728 1 4 1619 ALA . 52728 1 5 1620 GLY . 52728 1 6 1621 LEU . 52728 1 7 1622 ARG . 52728 1 8 1623 SER . 52728 1 9 1624 LEU . 52728 1 10 1625 GLN . 52728 1 11 1626 ASP . 52728 1 12 1627 LEU . 52728 1 13 1628 GLY . 52728 1 14 1629 PRO . 52728 1 15 1630 GLU . 52728 1 16 1631 MET . 52728 1 17 1632 ARG . 52728 1 18 1633 GLN . 52728 1 19 1634 ALA . 52728 1 20 1635 LEU . 52728 1 21 1636 THR . 52728 1 22 1637 CYS . 52728 1 23 1638 ASP . 52728 1 24 1639 THR . 52728 1 25 1640 GLU . 52728 1 26 1641 GLU . 52728 1 27 1642 GLU . 52728 1 28 1643 GLU . 52728 1 29 1644 GLU . 52728 1 30 1645 GLU . 52728 1 31 1646 GLY . 52728 1 32 1647 GLN . 52728 1 33 1648 GLU . 52728 1 34 1649 GLY . 52728 1 35 1650 VAL . 52728 1 36 1651 GLU . 52728 1 37 1652 GLU . 52728 1 38 1653 GLU . 52728 1 39 1654 ASP . 52728 1 40 1655 GLU . 52728 1 41 1656 LYS . 52728 1 42 1657 ASP . 52728 1 43 1658 LEU . 52728 1 44 1659 GLU . 52728 1 45 1660 THR . 52728 1 46 1661 ASN . 52728 1 47 1662 LYS . 52728 1 48 1663 ALA . 52728 1 49 1664 THR . 52728 1 50 1665 MET . 52728 1 51 1666 VAL . 52728 1 52 1667 SER . 52728 1 53 1668 GLN . 52728 1 54 1669 PRO . 52728 1 55 1670 SER . 52728 1 56 1671 ALA . 52728 1 57 1672 ARG . 52728 1 58 1673 ARG . 52728 1 59 1674 GLY . 52728 1 60 1675 SER . 52728 1 61 1676 GLY . 52728 1 62 1677 ILE . 52728 1 63 1678 SER . 52728 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 . ALA 1 1 52728 1 . LEU 2 2 52728 1 . GLN 3 3 52728 1 . ALA 4 4 52728 1 . GLY 5 5 52728 1 . LEU 6 6 52728 1 . ARG 7 7 52728 1 . SER 8 8 52728 1 . LEU 9 9 52728 1 . GLN 10 10 52728 1 . ASP 11 11 52728 1 . LEU 12 12 52728 1 . GLY 13 13 52728 1 . PRO 14 14 52728 1 . GLU 15 15 52728 1 . MET 16 16 52728 1 . ARG 17 17 52728 1 . GLN 18 18 52728 1 . ALA 19 19 52728 1 . LEU 20 20 52728 1 . THR 21 21 52728 1 . CYS 22 22 52728 1 . ASP 23 23 52728 1 . THR 24 24 52728 1 . GLU 25 25 52728 1 . GLU 26 26 52728 1 . GLU 27 27 52728 1 . GLU 28 28 52728 1 . GLU 29 29 52728 1 . GLU 30 30 52728 1 . GLY 31 31 52728 1 . GLN 32 32 52728 1 . GLU 33 33 52728 1 . GLY 34 34 52728 1 . VAL 35 35 52728 1 . GLU 36 36 52728 1 . GLU 37 37 52728 1 . GLU 38 38 52728 1 . ASP 39 39 52728 1 . GLU 40 40 52728 1 . LYS 41 41 52728 1 . ASP 42 42 52728 1 . LEU 43 43 52728 1 . GLU 44 44 52728 1 . THR 45 45 52728 1 . ASN 46 46 52728 1 . LYS 47 47 52728 1 . ALA 48 48 52728 1 . THR 49 49 52728 1 . MET 50 50 52728 1 . VAL 51 51 52728 1 . SER 52 52 52728 1 . GLN 53 53 52728 1 . PRO 54 54 52728 1 . SER 55 55 52728 1 . ALA 56 56 52728 1 . ARG 57 57 52728 1 . ARG 58 58 52728 1 . GLY 59 59 52728 1 . SER 60 60 52728 1 . GLY 61 61 52728 1 . ILE 62 62 52728 1 . SER 63 63 52728 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 52728 _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 . . . . . . . . . . . . . 52728 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 52728 _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 . . pMA507 . . . 52728 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52728 _Sample.ID 1 _Sample.Name PCRD _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PCRD '[U-95% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52728 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52728 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 52728 _Sample_condition_list.ID 1 _Sample_condition_list.Name PCRD _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 52728 1 pH 7.4 . pH 52728 1 pressure 1 . atm 52728 1 temperature 298 . K 52728 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52728 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52728 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 52728 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52728 _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 . . . . . . . . . . . . . . . . . 52728 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 52728 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H, 13C, 15N' _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 . . . . . 52728 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 52728 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52728 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 52728 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PCRD-WT-STARfile _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' . . . 52728 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 . . 52728 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 1 1 ALA H H 1 8.192 0.004 . 1 . . . . . 1616 A H . 52728 1 2 . 1 . 1 1 1 ALA HA H 1 4.263 0.024 . 1 . . . . . 1616 A HA . 52728 1 3 . 1 . 1 1 1 ALA HB1 H 1 1.376 0.009 . 1 . . . . . 1616 A HB . 52728 1 4 . 1 . 1 1 1 ALA HB2 H 1 1.376 0.009 . 1 . . . . . 1616 A HB . 52728 1 5 . 1 . 1 1 1 ALA HB3 H 1 1.376 0.009 . 1 . . . . . 1616 A HB . 52728 1 6 . 1 . 1 1 1 ALA C C 13 177.653 0.000 . 1 . . . . . 1616 A C . 52728 1 7 . 1 . 1 1 1 ALA CA C 13 52.648 0.026 . 1 . . . . . 1616 A CA . 52728 1 8 . 1 . 1 1 1 ALA CB C 13 19.176 0.012 . 1 . . . . . 1616 A CB . 52728 1 9 . 1 . 1 1 1 ALA N N 15 125.000 0.018 . 1 . . . . . 1616 A N . 52728 1 10 . 1 . 1 2 2 LEU H H 1 8.146 0.008 . 1 . . . . . 1617 L H . 52728 1 11 . 1 . 1 2 2 LEU HA H 1 4.269 0.116 . 1 . . . . . 1617 L HA . 52728 1 12 . 1 . 1 2 2 LEU HB2 H 1 1.603 0.036 . 2 . . . . . 1617 L HB2 . 52728 1 13 . 1 . 1 2 2 LEU C C 13 178.493 0.000 . 1 . . . . . 1617 L C . 52728 1 14 . 1 . 1 2 2 LEU CA C 13 56.010 0.358 . 1 . . . . . 1617 L CA . 52728 1 15 . 1 . 1 2 2 LEU CB C 13 42.197 0.162 . 1 . . . . . 1617 L CB . 52728 1 16 . 1 . 1 2 2 LEU N N 15 121.078 0.045 . 1 . . . . . 1617 L N . 52728 1 17 . 1 . 1 3 3 GLN H H 1 8.084 0.003 . 1 . . . . . 1618 Q H . 52728 1 18 . 1 . 1 3 3 GLN HA H 1 4.080 0.000 . 1 . . . . . 1618 Q HA . 52728 1 19 . 1 . 1 3 3 GLN HB2 H 1 2.032 0.000 . 2 . . . . . 1618 Q HB2 . 52728 1 20 . 1 . 1 3 3 GLN C C 13 176.822 0.000 . 1 . . . . . 1618 Q C . 52728 1 21 . 1 . 1 3 3 GLN CA C 13 57.023 0.306 . 1 . . . . . 1618 Q CA . 52728 1 22 . 1 . 1 3 3 GLN CB C 13 29.031 0.027 . 1 . . . . . 1618 Q CB . 52728 1 23 . 1 . 1 3 3 GLN N N 15 119.776 0.042 . 1 . . . . . 1618 Q N . 52728 1 24 . 1 . 1 4 4 ALA H H 1 8.064 0.003 . 1 . . . . . 1619 A H . 52728 1 25 . 1 . 1 4 4 ALA HA H 1 4.204 0.042 . 1 . . . . . 1619 A HA . 52728 1 26 . 1 . 1 4 4 ALA HB1 H 1 1.405 0.008 . 1 . . . . . 1619 A HB . 52728 1 27 . 1 . 1 4 4 ALA HB2 H 1 1.405 0.008 . 1 . . . . . 1619 A HB . 52728 1 28 . 1 . 1 4 4 ALA HB3 H 1 1.405 0.008 . 1 . . . . . 1619 A HB . 52728 1 29 . 1 . 1 4 4 ALA C C 13 178.594 0.000 . 1 . . . . . 1619 A C . 52728 1 30 . 1 . 1 4 4 ALA CA C 13 53.475 0.158 . 1 . . . . . 1619 A CA . 52728 1 31 . 1 . 1 4 4 ALA CB C 13 18.718 0.129 . 1 . . . . . 1619 A CB . 52728 1 32 . 1 . 1 4 4 ALA N N 15 124.070 0.049 . 1 . . . . . 1619 A N . 52728 1 33 . 1 . 1 5 5 GLY H H 1 8.173 0.003 . 1 . . . . . 1620 G H . 52728 1 34 . 1 . 1 5 5 GLY HA2 H 1 3.918 0.000 . 2 . . . . . 1620 G HA2 . 52728 1 35 . 1 . 1 5 5 GLY C C 13 174.554 0.000 . 1 . . . . . 1620 G C . 52728 1 36 . 1 . 1 5 5 GLY CA C 13 45.618 0.007 . 1 . . . . . 1620 G CA . 52728 1 37 . 1 . 1 5 5 GLY N N 15 107.603 0.030 . 1 . . . . . 1620 G N . 52728 1 38 . 1 . 1 6 6 LEU H H 1 7.949 0.007 . 1 . . . . . 1621 L H . 52728 1 39 . 1 . 1 6 6 LEU HA H 1 4.259 0.000 . 1 . . . . . 1621 L HA . 52728 1 40 . 1 . 1 6 6 LEU HB2 H 1 1.705 0.000 . 2 . . . . . 1621 L HB2 . 52728 1 41 . 1 . 1 6 6 LEU CA C 13 55.867 0.000 . 1 . . . . . 1621 L CA . 52728 1 42 . 1 . 1 6 6 LEU CB C 13 42.322 0.000 . 1 . . . . . 1621 L CB . 52728 1 43 . 1 . 1 6 6 LEU N N 15 121.734 0.033 . 1 . . . . . 1621 L N . 52728 1 44 . 1 . 1 9 9 LEU HA H 1 4.270 0.000 . 1 . . . . . 1624 L HA . 52728 1 45 . 1 . 1 9 9 LEU HB2 H 1 1.624 0.000 . 2 . . . . . 1624 L HB2 . 52728 1 46 . 1 . 1 9 9 LEU C C 13 177.745 0.000 . 1 . . . . . 1624 L C . 52728 1 47 . 1 . 1 9 9 LEU CA C 13 56.003 0.000 . 1 . . . . . 1624 L CA . 52728 1 48 . 1 . 1 9 9 LEU CB C 13 42.016 0.016 . 1 . . . . . 1624 L CB . 52728 1 49 . 1 . 1 10 10 GLN H H 1 8.153 0.004 . 1 . . . . . 1625 Q H . 52728 1 50 . 1 . 1 10 10 GLN HA H 1 4.235 0.000 . 1 . . . . . 1625 Q HA . 52728 1 51 . 1 . 1 10 10 GLN HB2 H 1 2.042 0.000 . 2 . . . . . 1625 Q HB2 . 52728 1 52 . 1 . 1 10 10 GLN CA C 13 56.347 0.000 . 1 . . . . . 1625 Q CA . 52728 1 53 . 1 . 1 10 10 GLN CB C 13 29.284 0.000 . 1 . . . . . 1625 Q CB . 52728 1 54 . 1 . 1 10 10 GLN N N 15 119.296 0.020 . 1 . . . . . 1625 Q N . 52728 1 55 . 1 . 1 11 11 ASP HA H 1 4.588 0.000 . 1 . . . . . 1626 D HA . 52728 1 56 . 1 . 1 11 11 ASP HB2 H 1 2.741 0.000 . 2 . . . . . 1626 D HB2 . 52728 1 57 . 1 . 1 11 11 ASP HB3 H 1 2.660 0.000 . 2 . . . . . 1626 D HB3 . 52728 1 58 . 1 . 1 11 11 ASP C C 13 176.071 0.000 . 1 . . . . . 1626 D C . 52728 1 59 . 1 . 1 11 11 ASP CA C 13 54.560 0.000 . 1 . . . . . 1626 D CA . 52728 1 60 . 1 . 1 11 11 ASP CB C 13 41.104 0.000 . 1 . . . . . 1626 D CB . 52728 1 61 . 1 . 1 12 12 LEU H H 1 8.001 0.004 . 1 . . . . . 1627 L H . 52728 1 62 . 1 . 1 12 12 LEU HA H 1 4.363 0.001 . 1 . . . . . 1627 L HA . 52728 1 63 . 1 . 1 12 12 LEU HB2 H 1 1.629 0.003 . 2 . . . . . 1627 L HB2 . 52728 1 64 . 1 . 1 12 12 LEU C C 13 177.545 0.000 . 1 . . . . . 1627 L C . 52728 1 65 . 1 . 1 12 12 LEU CA C 13 54.987 0.040 . 1 . . . . . 1627 L CA . 52728 1 66 . 1 . 1 12 12 LEU CB C 13 42.532 0.015 . 1 . . . . . 1627 L CB . 52728 1 67 . 1 . 1 12 12 LEU N N 15 122.390 0.035 . 1 . . . . . 1627 L N . 52728 1 68 . 1 . 1 13 13 GLY H H 1 8.230 0.006 . 1 . . . . . 1628 G H . 52728 1 69 . 1 . 1 13 13 GLY HA2 H 1 4.106 0.000 . 2 . . . . . 1628 G HA2 . 52728 1 70 . 1 . 1 13 13 GLY CA C 13 44.936 0.000 . 1 . . . . . 1628 G CA . 52728 1 71 . 1 . 1 13 13 GLY N N 15 109.759 0.020 . 1 . . . . . 1628 G N . 52728 1 72 . 1 . 1 14 14 PRO HA H 1 4.317 0.000 . 1 . . . . . 1629 P HA . 52728 1 73 . 1 . 1 14 14 PRO HB2 H 1 2.275 0.004 . 2 . . . . . 1629 P HB2 . 52728 1 74 . 1 . 1 14 14 PRO HB3 H 1 1.962 0.000 . 2 . . . . . 1629 P HB3 . 52728 1 75 . 1 . 1 14 14 PRO C C 13 177.742 0.000 . 1 . . . . . 1629 P C . 52728 1 76 . 1 . 1 14 14 PRO CA C 13 64.129 0.023 . 1 . . . . . 1629 P CA . 52728 1 77 . 1 . 1 14 14 PRO CB C 13 31.953 0.017 . 1 . . . . . 1629 P CB . 52728 1 78 . 1 . 1 15 15 GLU H H 1 8.742 0.002 . 1 . . . . . 1630 E H . 52728 1 79 . 1 . 1 15 15 GLU HA H 1 4.200 0.000 . 1 . . . . . 1630 E HA . 52728 1 80 . 1 . 1 15 15 GLU HB2 H 1 1.993 0.000 . 2 . . . . . 1630 E HB2 . 52728 1 81 . 1 . 1 15 15 GLU CA C 13 57.659 0.000 . 1 . . . . . 1630 E CA . 52728 1 82 . 1 . 1 15 15 GLU CB C 13 29.343 0.000 . 1 . . . . . 1630 E CB . 52728 1 83 . 1 . 1 15 15 GLU N N 15 120.049 0.014 . 1 . . . . . 1630 E N . 52728 1 84 . 1 . 1 17 17 ARG HA H 1 4.311 0.000 . 1 . . . . . 1632 R HA . 52728 1 85 . 1 . 1 17 17 ARG HB2 H 1 2.013 0.007 . 2 . . . . . 1632 R HB2 . 52728 1 86 . 1 . 1 17 17 ARG C C 13 176.325 0.000 . 1 . . . . . 1632 R C . 52728 1 87 . 1 . 1 17 17 ARG CA C 13 56.481 0.000 . 1 . . . . . 1632 R CA . 52728 1 88 . 1 . 1 17 17 ARG CB C 13 30.405 0.000 . 1 . . . . . 1632 R CB . 52728 1 89 . 1 . 1 18 18 GLN H H 1 8.400 0.002 . 1 . . . . . 1633 Q H . 52728 1 90 . 1 . 1 18 18 GLN HA H 1 4.293 0.000 . 1 . . . . . 1633 Q HA . 52728 1 91 . 1 . 1 18 18 GLN HB2 H 1 1.928 0.000 . 2 . . . . . 1633 Q HB2 . 52728 1 92 . 1 . 1 18 18 GLN CA C 13 56.417 0.000 . 1 . . . . . 1633 Q CA . 52728 1 93 . 1 . 1 18 18 GLN CB C 13 30.506 0.000 . 1 . . . . . 1633 Q CB . 52728 1 94 . 1 . 1 18 18 GLN N N 15 122.433 0.014 . 1 . . . . . 1633 Q N . 52728 1 95 . 1 . 1 23 23 ASP HA H 1 4.687 0.003 . 1 . . . . . 1638 D HA . 52728 1 96 . 1 . 1 23 23 ASP HB2 H 1 2.683 0.008 . 2 . . . . . 1638 D HB2 . 52728 1 97 . 1 . 1 23 23 ASP C C 13 176.227 0.000 . 1 . . . . . 1638 D C . 52728 1 98 . 1 . 1 23 23 ASP CA C 13 54.753 0.009 . 1 . . . . . 1638 D CA . 52728 1 99 . 1 . 1 23 23 ASP CB C 13 41.201 0.006 . 1 . . . . . 1638 D CB . 52728 1 100 . 1 . 1 24 24 THR H H 1 8.069 0.002 . 1 . . . . . 1639 T H . 52728 1 101 . 1 . 1 24 24 THR HA H 1 4.364 0.000 . 1 . . . . . 1639 T HA . 52728 1 102 . 1 . 1 24 24 THR HB H 1 4.244 0.022 . 1 . . . . . 1639 T HB . 52728 1 103 . 1 . 1 24 24 THR C C 13 174.408 0.000 . 1 . . . . . 1639 T C . 52728 1 104 . 1 . 1 24 24 THR CA C 13 61.776 0.003 . 1 . . . . . 1639 T CA . 52728 1 105 . 1 . 1 24 24 THR CB C 13 69.952 0.009 . 1 . . . . . 1639 T CB . 52728 1 106 . 1 . 1 24 24 THR N N 15 114.327 0.030 . 1 . . . . . 1639 T N . 52728 1 107 . 1 . 1 25 25 GLU H H 1 8.445 0.001 . 1 . . . . . 1640 E H . 52728 1 108 . 1 . 1 25 25 GLU HA H 1 4.320 0.000 . 1 . . . . . 1640 E HA . 52728 1 109 . 1 . 1 25 25 GLU HB2 H 1 2.006 0.000 . 2 . . . . . 1640 E HB2 . 52728 1 110 . 1 . 1 25 25 GLU CA C 13 56.460 0.000 . 1 . . . . . 1640 E CA . 52728 1 111 . 1 . 1 25 25 GLU CB C 13 30.409 0.000 . 1 . . . . . 1640 E CB . 52728 1 112 . 1 . 1 25 25 GLU N N 15 123.631 0.034 . 1 . . . . . 1640 E N . 52728 1 113 . 1 . 1 30 30 GLU HA H 1 4.295 0.001 . 1 . . . . . 1645 E HA . 52728 1 114 . 1 . 1 30 30 GLU HB2 H 1 2.010 0.002 . 2 . . . . . 1645 E HB2 . 52728 1 115 . 1 . 1 30 30 GLU C C 13 177.070 0.000 . 1 . . . . . 1645 E C . 52728 1 116 . 1 . 1 30 30 GLU CA C 13 56.756 0.007 . 1 . . . . . 1645 E CA . 52728 1 117 . 1 . 1 30 30 GLU CB C 13 30.520 0.004 . 1 . . . . . 1645 E CB . 52728 1 118 . 1 . 1 31 31 GLY H H 1 8.551 0.001 . 1 . . . . . 1646 G H . 52728 1 119 . 1 . 1 31 31 GLY HA2 H 1 3.968 0.005 . 2 . . . . . 1646 G HA2 . 52728 1 120 . 1 . 1 31 31 GLY C C 13 174.106 0.000 . 1 . . . . . 1646 G C . 52728 1 121 . 1 . 1 31 31 GLY CA C 13 45.376 0.004 . 1 . . . . . 1646 G CA . 52728 1 122 . 1 . 1 31 31 GLY N N 15 111.008 0.008 . 1 . . . . . 1646 G N . 52728 1 123 . 1 . 1 32 32 GLN H H 1 8.322 0.001 . 1 . . . . . 1647 Q H . 52728 1 124 . 1 . 1 32 32 GLN HA H 1 4.378 0.000 . 1 . . . . . 1647 Q HA . 52728 1 125 . 1 . 1 32 32 GLN HB2 H 1 2.117 0.000 . 2 . . . . . 1647 Q HB2 . 52728 1 126 . 1 . 1 32 32 GLN HB3 H 1 1.957 0.000 . 2 . . . . . 1647 Q HB3 . 52728 1 127 . 1 . 1 32 32 GLN CA C 13 55.607 0.000 . 1 . . . . . 1647 Q CA . 52728 1 128 . 1 . 1 32 32 GLN CB C 13 29.757 0.000 . 1 . . . . . 1647 Q CB . 52728 1 129 . 1 . 1 32 32 GLN N N 15 120.262 0.019 . 1 . . . . . 1647 Q N . 52728 1 130 . 1 . 1 33 33 GLU HA H 1 4.298 0.001 . 1 . . . . . 1648 E HA . 52728 1 131 . 1 . 1 33 33 GLU HB2 H 1 2.002 0.004 . 2 . . . . . 1648 E HB2 . 52728 1 132 . 1 . 1 33 33 GLU C C 13 176.991 0.000 . 1 . . . . . 1648 E C . 52728 1 133 . 1 . 1 33 33 GLU CA C 13 56.833 0.008 . 1 . . . . . 1648 E CA . 52728 1 134 . 1 . 1 33 33 GLU CB C 13 30.390 0.004 . 1 . . . . . 1648 E CB . 52728 1 135 . 1 . 1 34 34 GLY H H 1 8.515 0.001 . 1 . . . . . 1649 G H . 52728 1 136 . 1 . 1 34 34 GLY HA2 H 1 3.947 0.029 . 2 . . . . . 1649 G HA2 . 52728 1 137 . 1 . 1 34 34 GLY C C 13 173.906 0.000 . 1 . . . . . 1649 G C . 52728 1 138 . 1 . 1 34 34 GLY CA C 13 45.287 0.010 . 1 . . . . . 1649 G CA . 52728 1 139 . 1 . 1 34 34 GLY N N 15 111.003 0.023 . 1 . . . . . 1649 G N . 52728 1 140 . 1 . 1 35 35 VAL H H 1 7.990 0.001 . 1 . . . . . 1650 V H . 52728 1 141 . 1 . 1 35 35 VAL HA H 1 4.170 0.002 . 1 . . . . . 1650 V HA . 52728 1 142 . 1 . 1 35 35 VAL HB H 1 2.057 0.016 . 1 . . . . . 1650 V HB . 52728 1 143 . 1 . 1 35 35 VAL C C 13 176.109 0.000 . 1 . . . . . 1650 V C . 52728 1 144 . 1 . 1 35 35 VAL CA C 13 61.988 0.016 . 1 . . . . . 1650 V CA . 52728 1 145 . 1 . 1 35 35 VAL CB C 13 33.051 0.011 . 1 . . . . . 1650 V CB . 52728 1 146 . 1 . 1 35 35 VAL N N 15 119.554 0.022 . 1 . . . . . 1650 V N . 52728 1 147 . 1 . 1 36 36 GLU H H 1 8.558 0.001 . 1 . . . . . 1651 E H . 52728 1 148 . 1 . 1 36 36 GLU HA H 1 4.310 0.000 . 1 . . . . . 1651 E HA . 52728 1 149 . 1 . 1 36 36 GLU HB2 H 1 1.936 0.000 . 2 . . . . . 1651 E HB2 . 52728 1 150 . 1 . 1 36 36 GLU C C 13 176.340 0.000 . 1 . . . . . 1651 E C . 52728 1 151 . 1 . 1 36 36 GLU CA C 13 56.466 0.100 . 1 . . . . . 1651 E CA . 52728 1 152 . 1 . 1 36 36 GLU CB C 13 30.508 0.080 . 1 . . . . . 1651 E CB . 52728 1 153 . 1 . 1 36 36 GLU N N 15 125.489 0.022 . 1 . . . . . 1651 E N . 52728 1 154 . 1 . 1 37 37 GLU H H 1 8.471 0.014 . 1 . . . . . 1652 E H . 52728 1 155 . 1 . 1 37 37 GLU HA H 1 4.289 0.000 . 1 . . . . . 1652 E HA . 52728 1 156 . 1 . 1 37 37 GLU HB2 H 1 1.926 0.000 . 2 . . . . . 1652 E HB2 . 52728 1 157 . 1 . 1 37 37 GLU CA C 13 56.375 0.000 . 1 . . . . . 1652 E CA . 52728 1 158 . 1 . 1 37 37 GLU CB C 13 30.570 0.000 . 1 . . . . . 1652 E CB . 52728 1 159 . 1 . 1 37 37 GLU N N 15 122.984 0.129 . 1 . . . . . 1652 E N . 52728 1 160 . 1 . 1 39 39 ASP HA H 1 4.573 0.003 . 1 . . . . . 1654 D HA . 52728 1 161 . 1 . 1 39 39 ASP HB2 H 1 2.655 0.003 . 2 . . . . . 1654 D HB2 . 52728 1 162 . 1 . 1 39 39 ASP C C 13 176.423 0.000 . 1 . . . . . 1654 D C . 52728 1 163 . 1 . 1 39 39 ASP CA C 13 54.439 0.017 . 1 . . . . . 1654 D CA . 52728 1 164 . 1 . 1 39 39 ASP CB C 13 41.522 0.009 . 1 . . . . . 1654 D CB . 52728 1 165 . 1 . 1 40 40 GLU H H 1 8.443 0.006 . 1 . . . . . 1655 E H . 52728 1 166 . 1 . 1 40 40 GLU HA H 1 4.236 0.002 . 1 . . . . . 1655 E HA . 52728 1 167 . 1 . 1 40 40 GLU HB2 H 1 2.016 0.005 . 2 . . . . . 1655 E HB2 . 52728 1 168 . 1 . 1 40 40 GLU C C 13 176.763 0.000 . 1 . . . . . 1655 E C . 52728 1 169 . 1 . 1 40 40 GLU CA C 13 56.929 0.023 . 1 . . . . . 1655 E CA . 52728 1 170 . 1 . 1 40 40 GLU CB C 13 29.977 0.058 . 1 . . . . . 1655 E CB . 52728 1 171 . 1 . 1 40 40 GLU N N 15 122.353 0.016 . 1 . . . . . 1655 E N . 52728 1 172 . 1 . 1 41 41 LYS H H 1 8.294 0.002 . 1 . . . . . 1656 K H . 52728 1 173 . 1 . 1 41 41 LYS HA H 1 4.244 0.002 . 1 . . . . . 1656 K HA . 52728 1 174 . 1 . 1 41 41 LYS HB2 H 1 1.792 0.006 . 2 . . . . . 1656 K HB2 . 52728 1 175 . 1 . 1 41 41 LYS C C 13 176.610 0.000 . 1 . . . . . 1656 K C . 52728 1 176 . 1 . 1 41 41 LYS CA C 13 56.795 0.027 . 1 . . . . . 1656 K CA . 52728 1 177 . 1 . 1 41 41 LYS CB C 13 32.945 0.004 . 1 . . . . . 1656 K CB . 52728 1 178 . 1 . 1 41 41 LYS N N 15 122.235 0.011 . 1 . . . . . 1656 K N . 52728 1 179 . 1 . 1 42 42 ASP H H 1 8.324 0.002 . 1 . . . . . 1657 D H . 52728 1 180 . 1 . 1 42 42 ASP HA H 1 4.591 0.003 . 1 . . . . . 1657 D HA . 52728 1 181 . 1 . 1 42 42 ASP HB2 H 1 2.753 0.006 . 2 . . . . . 1657 D HB2 . 52728 1 182 . 1 . 1 42 42 ASP HB3 H 1 2.643 0.003 . 2 . . . . . 1657 D HB3 . 52728 1 183 . 1 . 1 42 42 ASP C C 13 176.356 0.000 . 1 . . . . . 1657 D C . 52728 1 184 . 1 . 1 42 42 ASP CA C 13 54.483 0.042 . 1 . . . . . 1657 D CA . 52728 1 185 . 1 . 1 42 42 ASP CB C 13 41.014 0.005 . 1 . . . . . 1657 D CB . 52728 1 186 . 1 . 1 42 42 ASP N N 15 121.069 0.017 . 1 . . . . . 1657 D N . 52728 1 187 . 1 . 1 43 43 LEU H H 1 8.109 0.001 . 1 . . . . . 1658 L H . 52728 1 188 . 1 . 1 43 43 LEU HA H 1 4.269 0.001 . 1 . . . . . 1658 L HA . 52728 1 189 . 1 . 1 43 43 LEU HB2 H 1 1.641 0.003 . 2 . . . . . 1658 L HB2 . 52728 1 190 . 1 . 1 43 43 LEU C C 13 178.072 0.000 . 1 . . . . . 1658 L C . 52728 1 191 . 1 . 1 43 43 LEU CA C 13 55.812 0.039 . 1 . . . . . 1658 L CA . 52728 1 192 . 1 . 1 43 43 LEU CB C 13 42.356 0.033 . 1 . . . . . 1658 L CB . 52728 1 193 . 1 . 1 43 43 LEU N N 15 122.689 0.011 . 1 . . . . . 1658 L N . 52728 1 194 . 1 . 1 44 44 GLU H H 1 8.415 0.002 . 1 . . . . . 1659 E H . 52728 1 195 . 1 . 1 44 44 GLU HA H 1 4.256 0.000 . 1 . . . . . 1659 E HA . 52728 1 196 . 1 . 1 44 44 GLU HB2 H 1 2.048 0.003 . 2 . . . . . 1659 E HB2 . 52728 1 197 . 1 . 1 44 44 GLU C C 13 177.293 0.000 . 1 . . . . . 1659 E C . 52728 1 198 . 1 . 1 44 44 GLU CA C 13 57.213 0.027 . 1 . . . . . 1659 E CA . 52728 1 199 . 1 . 1 44 44 GLU CB C 13 29.936 0.007 . 1 . . . . . 1659 E CB . 52728 1 200 . 1 . 1 44 44 GLU N N 15 120.917 0.021 . 1 . . . . . 1659 E N . 52728 1 201 . 1 . 1 45 45 THR H H 1 7.998 0.002 . 1 . . . . . 1660 T H . 52728 1 202 . 1 . 1 45 45 THR HA H 1 4.242 0.000 . 1 . . . . . 1660 T HA . 52728 1 203 . 1 . 1 45 45 THR HB H 1 4.508 0.000 . 1 . . . . . 1660 T HB . 52728 1 204 . 1 . 1 45 45 THR CA C 13 62.899 0.000 . 1 . . . . . 1660 T CA . 52728 1 205 . 1 . 1 45 45 THR CB C 13 69.526 0.000 . 1 . . . . . 1660 T CB . 52728 1 206 . 1 . 1 45 45 THR N N 15 114.498 0.009 . 1 . . . . . 1660 T N . 52728 1 207 . 1 . 1 46 46 ASN HA H 1 4.699 0.003 . 1 . . . . . 1661 N HA . 52728 1 208 . 1 . 1 46 46 ASN HB2 H 1 2.833 0.005 . 2 . . . . . 1661 N HB2 . 52728 1 209 . 1 . 1 46 46 ASN C C 13 175.449 0.000 . 1 . . . . . 1661 N C . 52728 1 210 . 1 . 1 46 46 ASN CA C 13 53.639 0.000 . 1 . . . . . 1661 N CA . 52728 1 211 . 1 . 1 46 46 ASN CB C 13 38.586 0.000 . 1 . . . . . 1661 N CB . 52728 1 212 . 1 . 1 47 47 LYS H H 1 8.162 0.002 . 1 . . . . . 1662 K H . 52728 1 213 . 1 . 1 47 47 LYS HA H 1 4.242 0.001 . 1 . . . . . 1662 K HA . 52728 1 214 . 1 . 1 47 47 LYS HB2 H 1 1.815 0.011 . 2 . . . . . 1662 K HB2 . 52728 1 215 . 1 . 1 47 47 LYS C C 13 176.716 0.000 . 1 . . . . . 1662 K C . 52728 1 216 . 1 . 1 47 47 LYS CA C 13 56.857 0.065 . 1 . . . . . 1662 K CA . 52728 1 217 . 1 . 1 47 47 LYS CB C 13 32.891 0.002 . 1 . . . . . 1662 K CB . 52728 1 218 . 1 . 1 47 47 LYS N N 15 121.937 0.062 . 1 . . . . . 1662 K N . 52728 1 219 . 1 . 1 48 48 ALA H H 1 8.251 0.002 . 1 . . . . . 1663 A H . 52728 1 220 . 1 . 1 48 48 ALA HA H 1 4.325 0.010 . 1 . . . . . 1663 A HA . 52728 1 221 . 1 . 1 48 48 ALA HB1 H 1 1.426 0.004 . 1 . . . . . 1663 A HB . 52728 1 222 . 1 . 1 48 48 ALA HB2 H 1 1.426 0.004 . 1 . . . . . 1663 A HB . 52728 1 223 . 1 . 1 48 48 ALA HB3 H 1 1.426 0.004 . 1 . . . . . 1663 A HB . 52728 1 224 . 1 . 1 48 48 ALA C C 13 178.129 0.000 . 1 . . . . . 1663 A C . 52728 1 225 . 1 . 1 48 48 ALA CA C 13 52.972 0.017 . 1 . . . . . 1663 A CA . 52728 1 226 . 1 . 1 48 48 ALA CB C 13 19.111 0.011 . 1 . . . . . 1663 A CB . 52728 1 227 . 1 . 1 48 48 ALA N N 15 124.218 0.008 . 1 . . . . . 1663 A N . 52728 1 228 . 1 . 1 49 49 THR H H 1 7.983 0.002 . 1 . . . . . 1664 T H . 52728 1 229 . 1 . 1 49 49 THR HA H 1 4.288 0.025 . 1 . . . . . 1664 T HA . 52728 1 230 . 1 . 1 49 49 THR HB H 1 4.174 0.000 . 1 . . . . . 1664 T HB . 52728 1 231 . 1 . 1 49 49 THR C C 13 174.640 0.000 . 1 . . . . . 1664 T C . 52728 1 232 . 1 . 1 49 49 THR CA C 13 62.169 0.024 . 1 . . . . . 1664 T CA . 52728 1 233 . 1 . 1 49 49 THR CB C 13 69.676 0.002 . 1 . . . . . 1664 T CB . 52728 1 234 . 1 . 1 49 49 THR N N 15 112.810 0.012 . 1 . . . . . 1664 T N . 52728 1 235 . 1 . 1 50 50 MET H H 1 8.222 0.002 . 1 . . . . . 1665 M H . 52728 1 236 . 1 . 1 50 50 MET HA H 1 4.502 0.001 . 1 . . . . . 1665 M HA . 52728 1 237 . 1 . 1 50 50 MET HB2 H 1 2.054 0.008 . 2 . . . . . 1665 M HB2 . 52728 1 238 . 1 . 1 50 50 MET C C 13 176.096 0.000 . 1 . . . . . 1665 M C . 52728 1 239 . 1 . 1 50 50 MET CA C 13 55.736 0.040 . 1 . . . . . 1665 M CA . 52728 1 240 . 1 . 1 50 50 MET CB C 13 32.995 0.000 . 1 . . . . . 1665 M CB . 52728 1 241 . 1 . 1 50 50 MET N N 15 122.949 0.029 . 1 . . . . . 1665 M N . 52728 1 242 . 1 . 1 51 51 VAL H H 1 8.106 0.002 . 1 . . . . . 1666 V H . 52728 1 243 . 1 . 1 51 51 VAL HA H 1 4.148 0.000 . 1 . . . . . 1666 V HA . 52728 1 244 . 1 . 1 51 51 VAL HB H 1 2.088 0.000 . 1 . . . . . 1666 V HB . 52728 1 245 . 1 . 1 51 51 VAL CA C 13 62.346 0.000 . 1 . . . . . 1666 V CA . 52728 1 246 . 1 . 1 51 51 VAL CB C 13 32.847 0.000 . 1 . . . . . 1666 V CB . 52728 1 247 . 1 . 1 51 51 VAL N N 15 121.335 0.040 . 1 . . . . . 1666 V N . 52728 1 248 . 1 . 1 52 52 SER HA H 1 4.442 0.003 . 1 . . . . . 1667 S HA . 52728 1 249 . 1 . 1 52 52 SER HB2 H 1 3.838 0.001 . 2 . . . . . 1667 S HB2 . 52728 1 250 . 1 . 1 52 52 SER C C 13 174.068 0.000 . 1 . . . . . 1667 S C . 52728 1 251 . 1 . 1 52 52 SER CA C 13 58.277 0.000 . 1 . . . . . 1667 S CA . 52728 1 252 . 1 . 1 52 52 SER CB C 13 63.755 0.000 . 1 . . . . . 1667 S CB . 52728 1 253 . 1 . 1 53 53 GLN H H 1 8.348 0.002 . 1 . . . . . 1668 Q H . 52728 1 254 . 1 . 1 53 53 GLN HA H 1 4.652 0.000 . 1 . . . . . 1668 Q HA . 52728 1 255 . 1 . 1 53 53 GLN HB2 H 1 2.109 0.000 . 2 . . . . . 1668 Q HB2 . 52728 1 256 . 1 . 1 53 53 GLN HB3 H 1 1.915 0.000 . 2 . . . . . 1668 Q HB3 . 52728 1 257 . 1 . 1 53 53 GLN CB C 13 29.075 0.000 . 1 . . . . . 1668 Q CB . 52728 1 258 . 1 . 1 53 53 GLN N N 15 123.320 0.016 . 1 . . . . . 1668 Q N . 52728 1 259 . 1 . 1 56 56 ALA HA H 1 4.328 0.000 . 1 . . . . . 1671 A HA . 52728 1 260 . 1 . 1 56 56 ALA HB1 H 1 1.386 0.002 . 1 . . . . . 1671 A HB . 52728 1 261 . 1 . 1 56 56 ALA HB2 H 1 1.386 0.002 . 1 . . . . . 1671 A HB . 52728 1 262 . 1 . 1 56 56 ALA HB3 H 1 1.386 0.002 . 1 . . . . . 1671 A HB . 52728 1 263 . 1 . 1 56 56 ALA C C 13 177.657 0.000 . 1 . . . . . 1671 A C . 52728 1 264 . 1 . 1 56 56 ALA CA C 13 52.580 0.000 . 1 . . . . . 1671 A CA . 52728 1 265 . 1 . 1 56 56 ALA CB C 13 19.212 0.008 . 1 . . . . . 1671 A CB . 52728 1 266 . 1 . 1 57 57 ARG H H 1 8.227 0.001 . 1 . . . . . 1672 R H . 52728 1 267 . 1 . 1 57 57 ARG HA H 1 4.344 0.035 . 1 . . . . . 1672 R HA . 52728 1 268 . 1 . 1 57 57 ARG HB2 H 1 1.885 0.086 . 2 . . . . . 1672 R HB2 . 52728 1 269 . 1 . 1 57 57 ARG C C 13 176.008 0.000 . 1 . . . . . 1672 R C . 52728 1 270 . 1 . 1 57 57 ARG CA C 13 55.880 0.336 . 1 . . . . . 1672 R CA . 52728 1 271 . 1 . 1 57 57 ARG CB C 13 30.229 0.450 . 1 . . . . . 1672 R CB . 52728 1 272 . 1 . 1 57 57 ARG N N 15 120.565 0.033 . 1 . . . . . 1672 R N . 52728 1 273 . 1 . 1 58 58 ARG H H 1 8.609 0.001 . 1 . . . . . 1673 R H . 52728 1 274 . 1 . 1 58 58 ARG HA H 1 4.308 0.000 . 1 . . . . . 1673 R HA . 52728 1 275 . 1 . 1 58 58 ARG HB2 H 1 1.988 0.000 . 2 . . . . . 1673 R HB2 . 52728 1 276 . 1 . 1 58 58 ARG CA C 13 56.778 0.000 . 1 . . . . . 1673 R CA . 52728 1 277 . 1 . 1 58 58 ARG CB C 13 30.251 0.000 . 1 . . . . . 1673 R CB . 52728 1 278 . 1 . 1 58 58 ARG N N 15 123.117 0.009 . 1 . . . . . 1673 R N . 52728 1 279 . 1 . 1 61 61 GLY HA2 H 1 3.987 0.000 . 2 . . . . . 1676 G HA2 . 52728 1 280 . 1 . 1 61 61 GLY C C 13 176.306 0.000 . 1 . . . . . 1676 G C . 52728 1 281 . 1 . 1 61 61 GLY CA C 13 45.371 0.008 . 1 . . . . . 1676 G CA . 52728 1 282 . 1 . 1 62 62 ILE H H 1 7.972 0.002 . 1 . . . . . 1677 I H . 52728 1 283 . 1 . 1 62 62 ILE HA H 1 4.256 0.000 . 1 . . . . . 1677 I HA . 52728 1 284 . 1 . 1 62 62 ILE HB H 1 1.897 0.003 . 1 . . . . . 1677 I HB . 52728 1 285 . 1 . 1 62 62 ILE C C 13 175.570 0.000 . 1 . . . . . 1677 I C . 52728 1 286 . 1 . 1 62 62 ILE CA C 13 61.199 0.050 . 1 . . . . . 1677 I CA . 52728 1 287 . 1 . 1 62 62 ILE CB C 13 39.003 0.002 . 1 . . . . . 1677 I CB . 52728 1 288 . 1 . 1 62 62 ILE N N 15 120.294 0.080 . 1 . . . . . 1677 I N . 52728 1 289 . 1 . 1 63 63 SER H H 1 7.975 0.001 . 1 . . . . . 1678 S H . 52728 1 290 . 1 . 1 63 63 SER HA H 1 4.268 0.000 . 1 . . . . . 1678 S HA . 52728 1 291 . 1 . 1 63 63 SER HB2 H 1 3.837 0.000 . 2 . . . . . 1678 S HB2 . 52728 1 292 . 1 . 1 63 63 SER CA C 13 60.193 0.000 . 1 . . . . . 1678 S CA . 52728 1 293 . 1 . 1 63 63 SER CB C 13 64.922 0.000 . 1 . . . . . 1678 S CB . 52728 1 294 . 1 . 1 63 63 SER N N 15 125.628 0.014 . 1 . . . . . 1678 S N . 52728 1 stop_ save_